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1 Parent(s): 7a7b937

Fix upload: replace with correct dataset files

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  1. data/DAVIS/davis_cluster_id50_cluster.tsv +0 -226
  2. data/DAVIS/davis_data.tsv +0 -0
  3. data/DAVIS/davis_protein2pdb.yaml +0 -226
  4. data/KIBA/kiba_cluster_id50_cluster.tsv +0 -160
  5. data/KIBA/kiba_data.tsv +0 -0
  6. data/KIBA/kiba_uniprot2pdb.yaml +0 -160
  7. data/structure/davis_mol3d_sdf/10074640.sdf +0 -589
  8. data/structure/davis_mol3d_sdf/10113978.sdf +0 -507
  9. data/structure/davis_mol3d_sdf/10127622.sdf +0 -502
  10. data/structure/davis_mol3d_sdf/10138260.sdf +0 -413
  11. data/structure/davis_mol3d_sdf/10184653.sdf +0 -363
  12. data/structure/davis_mol3d_sdf/10427712.sdf +0 -294
  13. data/structure/davis_mol3d_sdf/10461815.sdf +0 -446
  14. data/structure/davis_mol3d_sdf/11234052.sdf +0 -334
  15. data/structure/davis_mol3d_sdf/11314340.sdf +0 -629
  16. data/structure/davis_mol3d_sdf/11338033.sdf +0 -319
  17. data/structure/davis_mol3d_sdf/11364421.sdf +0 -432
  18. data/structure/davis_mol3d_sdf/11409972.sdf +0 -387
  19. data/structure/davis_mol3d_sdf/11427553.sdf +0 -292
  20. data/structure/davis_mol3d_sdf/11485656.sdf +0 -295
  21. data/structure/davis_mol3d_sdf/11617559.sdf +0 -440
  22. data/structure/davis_mol3d_sdf/11626560.sdf +0 -677
  23. data/structure/davis_mol3d_sdf/11656518.sdf +0 -500
  24. data/structure/davis_mol3d_sdf/11667893.sdf +0 -367
  25. data/structure/davis_mol3d_sdf/11712649.sdf +0 -315
  26. data/structure/davis_mol3d_sdf/11717001.sdf +0 -291
  27. data/structure/davis_mol3d_sdf/123631.sdf +0 -637
  28. data/structure/davis_mol3d_sdf/126565.sdf +0 -304
  29. data/structure/davis_mol3d_sdf/151194.sdf +0 -300
  30. data/structure/davis_mol3d_sdf/153999.sdf +0 -311
  31. data/structure/davis_mol3d_sdf/156414.sdf +0 -347
  32. data/structure/davis_mol3d_sdf/156422.sdf +0 -372
  33. data/structure/davis_mol3d_sdf/16007391.sdf +0 -415
  34. data/structure/davis_mol3d_sdf/16038120.sdf +0 -457
  35. data/structure/davis_mol3d_sdf/16722836.sdf +0 -471
  36. data/structure/davis_mol3d_sdf/16725726.sdf +0 -392
  37. data/structure/davis_mol3d_sdf/176155.sdf +0 -294
  38. data/structure/davis_mol3d_sdf/176167.sdf +0 -550
  39. data/structure/davis_mol3d_sdf/176870.sdf +0 -309
  40. data/structure/davis_mol3d_sdf/17755052.sdf +0 -354
  41. data/structure/davis_mol3d_sdf/208908.sdf +0 -414
  42. data/structure/davis_mol3d_sdf/216239.sdf +0 -444
  43. data/structure/davis_mol3d_sdf/24180719.sdf +0 -349
  44. data/structure/davis_mol3d_sdf/24779724.sdf +0 -457
  45. data/structure/davis_mol3d_sdf/24889392.sdf +0 -369
  46. data/structure/davis_mol3d_sdf/25243800.sdf +0 -261
  47. data/structure/davis_mol3d_sdf/3025986.sdf +0 -748
  48. data/structure/davis_mol3d_sdf/3038522.sdf +0 -366
  49. data/structure/davis_mol3d_sdf/3038525.sdf +0 -269
  50. data/structure/davis_mol3d_sdf/3062316.sdf +0 -526
data/DAVIS/davis_cluster_id50_cluster.tsv DELETED
@@ -1,226 +0,0 @@
1
- GRK4 GRK4
2
- GSK3B GSK3B
3
- HCK HCK
4
- HCK LCK
5
- HIPK2 HIPK2
6
- HPK1 HPK1
7
- IKK-alpha IKK-alpha
8
- IKK-beta IKK-beta
9
- INSR INSR
10
- INSR IGF1R
11
- IRAK1 IRAK1
12
- IRAK3 IRAK3
13
- IRAK4 IRAK4
14
- ITK ITK
15
- JAK1(JH2domain-pseudokinase) JAK1(JH2domain-pseudokinase)
16
- JAK2(JH1domain-catalytic) JAK2(JH1domain-catalytic)
17
- JAK2(JH1domain-catalytic) JAK3(JH1domain-catalytic)
18
- JNK3 JNK3
19
- JNK3 JNK1
20
- JNK3 JNK2
21
- KIT(V559D-V654A) KIT(V559D-V654A)
22
- LIMK1 LIMK1
23
- LIMK2 LIMK2
24
- LKB1 LKB1
25
- LOK LOK
26
- MAP4K3 MAP4K3
27
- MAPKAPK2 MAPKAPK2
28
- MARK1 MARK1
29
- MARK1 MARK2
30
- MARK1 MARK3
31
- MARK1 MARK4
32
- MEK2 MEK2
33
- MEK2 MEK1
34
- MEK4 MEK4
35
- MEK4 MEK6
36
- MELK MELK
37
- MERTK MERTK
38
- MET(Y1235D) MET(Y1235D)
39
- MKK7 MKK7
40
- MKNK1 MKNK1
41
- MKNK2 MKNK2
42
- MLK1 MLK1
43
- MRCKB MRCKB
44
- MST1R MST1R
45
- MST2 MST2
46
- MST2 MST1
47
- MST3 MST3
48
- MST3 MST4
49
- MST3 YSK1
50
- MYLK4 MYLK4
51
- NDR1 NDR1
52
- NEK1 NEK1
53
- NEK2 NEK2
54
- NEK7 NEK7
55
- OSR1 OSR1
56
- PAK3 PAK3
57
- PAK3 PAK1
58
- PAK4 PAK4
59
- PAK6 PAK6
60
- PAK7 PAK7
61
- PDGFRA PDGFRA
62
- PDPK1 PDPK1
63
- PHKG2 PHKG2
64
- PIM1 PIM1
65
- PIM2 PIM2
66
- PKAC-alpha PKAC-alpha
67
- PKMYT1 PKMYT1
68
- PKN2 PKN2
69
- PKN2 PKN1
70
- PLK1 PLK1
71
- PLK2 PLK2
72
- PLK2 PLK3
73
- PLK4 PLK4
74
- PRKCH PRKCH
75
- PRKCI PRKCI
76
- PRKCQ PRKCQ
77
- PRKG1 PRKG1
78
- PRKR PRKR
79
- PRP4 PRP4
80
- PYK2 PYK2
81
- RET(V804M) RET(V804M)
82
- RIPK1 RIPK1
83
- RIPK2 RIPK2
84
- ROCK1 ROCK1
85
- ROCK2 ROCK2
86
- ROS1 ROS1
87
- RPS6KA5(KinDom.2-C-terminal) RPS6KA5(KinDom.2-C-terminal)
88
- RSK2(KinDom.1-N-terminal) RSK2(KinDom.1-N-terminal)
89
- RSK2(KinDom.1-N-terminal) RSK3(KinDom.2-C-terminal)
90
- S6K1 S6K1
91
- SLK SLK
92
- SNRK SNRK
93
- SRC SRC
94
- SRPK2 SRPK2
95
- SRPK2 SRPK1
96
- STK16 STK16
97
- SYK SYK
98
- SYK ZAP70
99
- TAK1 TAK1
100
- TAOK3 TAOK3
101
- TBK1 TBK1
102
- AAK1 AAK1
103
- ABL1p ABL1p
104
- ABL1p ABL2
105
- ACVR1 ACVR1
106
- ACVR1 ACVRL1
107
- ACVR1 BMPR1B
108
- ACVR2A ACVR2A
109
- ACVR2A ACVR2B
110
- AKT2 AKT2
111
- AKT2 AKT1
112
- ALK ALK
113
- AMPK-alpha1 AMPK-alpha1
114
- AMPK-alpha1 AMPK-alpha2
115
- ASK1 ASK1
116
- AURKA AURKA
117
- AURKA AURKB
118
- AURKA AURKC
119
- AXL AXL
120
- BIKE BIKE
121
- BMPR2 BMPR2
122
- BMX BMX
123
- BRAF(V600E) BRAF(V600E)
124
- BRAF(V600E) RAF1
125
- BRK BRK
126
- CAMK1D CAMK1D
127
- CAMK1D CAMK1
128
- CAMK1G CAMK1G
129
- CAMK2B CAMK2B
130
- CAMK2B CAMK2A
131
- CAMK2B CAMK2D
132
- CAMK2B CAMK2G
133
- CAMK4 CAMK4
134
- CAMKK1 CAMKK1
135
- CAMKK2 CAMKK2
136
- CASK CASK
137
- CDC2L5 CDC2L5
138
- CDK2 CDK2
139
- CDK2 CDK5
140
- CDK4-cyclinD3 CDK4-cyclinD3
141
- CDK7 CDK7
142
- CDK8 CDK8
143
- CDK9 CDK9
144
- CDKL1 CDKL1
145
- CDKL2 CDKL2
146
- CDKL3 CDKL3
147
- CDKL5 CDKL5
148
- CHEK1 CHEK1
149
- CHEK2 CHEK2
150
- CLK3 CLK3
151
- CLK3 CLK2
152
- CLK3 CLK1
153
- CLK3 CLK4
154
- CSF1R CSF1R
155
- CSK CSK
156
- CSNK1E CSNK1E
157
- CSNK1E CSNK1A1
158
- CSNK1E CSNK1D
159
- CSNK1G3 CSNK1G3
160
- CSNK1G3 CSNK1G2
161
- CSNK1G3 CSNK1G1
162
- CSNK2A1 CSNK2A1
163
- CSNK2A1 CSNK2A2
164
- DAPK1 DAPK1
165
- DAPK1 DAPK2
166
- DAPK1 DAPK3
167
- DCAMKL1 DCAMKL1
168
- DDR1 DDR1
169
- DDR1 DDR2
170
- DLK DLK
171
- DMPK DMPK
172
- DRAK2 DRAK2
173
- DYRK1A DYRK1A
174
- DYRK2 DYRK2
175
- EGFR(T790M) EGFR(T790M)
176
- EPHA5 EPHA5
177
- EPHA5 EPHA2
178
- EPHA5 EPHA3
179
- EPHA5 EPHA8
180
- EPHA7 EPHA7
181
- EPHA7 EPHB2
182
- EPHB3 EPHB3
183
- EPHB3 EPHB1
184
- ERBB2 ERBB2
185
- ERBB3 ERBB3
186
- ERBB4 ERBB4
187
- ERK1 ERK1
188
- ERK1 ERK2
189
- ERK3 ERK3
190
- ERK5 ERK5
191
- ERN1 ERN1
192
- FAK FAK
193
- FES FES
194
- FGFR1 FGFR1
195
- FGFR1 FGFR3(G697C)
196
- FGFR1 FGFR2
197
- FGFR1 FGFR4
198
- FLT1 FLT1
199
- FLT3(R834Q) FLT3(R834Q)
200
- FYN FYN
201
- GAK GAK
202
- GCN2(KinDom2S808G) GCN2(KinDom2S808G)
203
- TGFBR1 TGFBR1
204
- TGFBR2 TGFBR2
205
- TIE2 TIE2
206
- TLK2 TLK2
207
- TNIK TNIK
208
- TNK2 TNK2
209
- TNNI3K TNNI3K
210
- TRKB TRKB
211
- TRKC TRKC
212
- TTK TTK
213
- TYK2(JH2domain-pseudokinase) TYK2(JH2domain-pseudokinase)
214
- ULK1 ULK1
215
- ULK2 ULK2
216
- ULK3 ULK3
217
- VEGFR2 VEGFR2
218
- VRK2 VRK2
219
- WEE1 WEE1
220
- WEE2 WEE2
221
- YANK1 YANK1
222
- ZAK ZAK
223
- p38-gamma p38-gamma
224
- p38-gamma p38-alpha
225
- p38-gamma p38-beta
226
- p38-gamma p38-delta
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/DAVIS/davis_data.tsv DELETED
The diff for this file is too large to render. See raw diff
 
data/DAVIS/davis_protein2pdb.yaml DELETED
@@ -1,226 +0,0 @@
1
- AAK1: 4WSQ.B
2
- ABL1p: 3QRJ.B
3
- ABL2: 2XYN.C
4
- ACVR1: 6SRH.B
5
- ACVR2A: 3SOC.A
6
- ACVR2B: 2QLU.A
7
- ACVRL1: 3MY0.O
8
- AKT1: 4GV1.A
9
- AKT2: 1O6L.A
10
- ALK: 3LCS.A
11
- AMPK-alpha1: 6C9H.A
12
- AMPK-alpha2: 4ZHX.A
13
- ASK1: 5VIL.D
14
- AURKA: 5ORL.A
15
- AURKB: 4AF3.A
16
- AURKC: 6GR8.A
17
- AXL: 5U6B.D
18
- BIKE: 5I3R.B
19
- BMPR1B: 3MDY.C
20
- BMPR2: 3G2F.A
21
- BMX: 3SXS.A
22
- BRAF(V600E): 5HID.B
23
- BRK: 6CZ3.A
24
- CAMK1: 4FGB.A
25
- CAMK1D: 6T6F.A
26
- CAMK1G: 2JAM.B
27
- CAMK2A: 6X5G.A
28
- CAMK2B: 3BHH.B
29
- CAMK2D: 2WEL.A
30
- CAMK2G: 2V7O.A
31
- CAMK4: 2W4O.A
32
- CAMKK1: 6CD6.A
33
- CAMKK2: 6CMJ.B
34
- CASK: 3C0I.A
35
- CDC2L5: 5EFQ.C
36
- CDK2: 2CCH.C
37
- CDK4-cyclinD3: 2W99.B
38
- CDK5: 3O0G.A
39
- CDK7: 1UA2.D
40
- CDK8: 6Y0A.A
41
- CDK9: 4OR5.F
42
- CDKL1: 4AGU.C
43
- CDKL2: 4BBM.B
44
- CDKL3: 3ZDU.A
45
- CDKL5: 4BGQ.A
46
- CHEK1: 2YEX.A
47
- CHEK2: 4A9U.A
48
- CLK1: 6FT8.A
49
- CLK2: 6FYL.A
50
- CLK3: 6FYR.A
51
- CLK4: 6FYV.A
52
- CSF1R: 2I1M.A
53
- CSK: 3D7U.C
54
- CSNK1A1: 6GZD.A
55
- CSNK1D: 6RCG.A
56
- CSNK1E: 4HOK.M
57
- CSNK1G1: 2CMW.A
58
- CSNK1G2: 2C47.D
59
- CSNK1G3: 6GRO.A
60
- CSNK2A1: 3WAR.A
61
- CSNK2A2: 6TGU.A
62
- DAPK1: 4PF4.A
63
- DAPK2: 2A2A.D
64
- DAPK3: 5A6N.A
65
- DCAMKL1: 5JZN.A
66
- DDR1: 6FIO.A
67
- DDR2: 6FER.F
68
- DLK: 5CEQ.A
69
- DMPK: 2VD5.A
70
- DRAK2: 6ZJF.A
71
- DYRK1A: 4MQ1.A
72
- DYRK2: 5LXC.B
73
- EGFR(T790M): 3W2P.A
74
- EPHA2: 5NKG.A
75
- EPHA3: 3FXX.A
76
- EPHA5: 2R2P.A
77
- EPHA7: 2REI.A
78
- EPHA8: 3KUL.B
79
- EPHB1: 5MJB.B
80
- EPHB2: 3ZFM.A
81
- EPHB3: 5L6P.A
82
- ERBB2: 3PP0.B
83
- ERBB3: 6OP9.A
84
- ERBB4: 2R4B.A
85
- ERK1: 4QTB.B
86
- ERK2: 4ZZN.A
87
- ERK3: 6YKY.B
88
- ERK5: 5BYZ.A
89
- ERN1: 6URC.B
90
- FAK: 4GU6.A
91
- FES: 3CBL.A
92
- FGFR1: 4RWI.A
93
- FGFR2: 5UI0.B
94
- FGFR3(G697C): 4K33.A
95
- FGFR4: 6JPJ.A
96
- FLT1: 3HNG.A
97
- FLT3(R834Q): 6JQR.A
98
- FYN: 2DQ7.X
99
- GAK: 4C57.B
100
- GCN2(KinDom2S808G): 6N3O.A
101
- GRK4: 4YHJ.B
102
- GSK3B: 1J1B.B
103
- HCK: 5H0B.A
104
- HIPK2: 6P5S.A
105
- HPK1: 7KAC.B
106
- IGF1R: 2ZM3.A
107
- IKK-alpha: 5EBZ.L
108
- IKK-beta: 4KIK.B
109
- INSR: 3BU3.A
110
- IRAK1: 6BFN.B
111
- IRAK3: 6RUU.A
112
- IRAK4: 2NRU.D
113
- ITK: 4RFM.A
114
- JAK1(JH2domain-pseudokinase): 6SM8.B
115
- JAK2(JH1domain-catalytic): 4IVA.A
116
- JAK3(JH1domain-catalytic): 5LWM.A
117
- JNK1: 6ZR5.B
118
- JNK2: 3E7O.A
119
- JNK3: 4W4V.A
120
- KIT(V559D-V654A): 6MOB.A
121
- LCK: 1QPC.A
122
- LIMK1: 5HVK.A
123
- LIMK2: 4TPT.A
124
- LKB1: 2WTK.C
125
- LOK: 4EQU.B
126
- MAP4K3: 5J5T.A
127
- MAPKAPK2: 6TCA.A
128
- MARK1: 2HAK.F
129
- MARK2: 3IEC.C
130
- MARK3: 3FE3.B
131
- MARK4: 5ES1.A
132
- MEK1: 4ANB.A
133
- MEK2: 1S9I.A
134
- MEK4: 3ALO.A
135
- MEK6: 3ENM.C
136
- MELK: 4D2W.B
137
- MERTK: 5U6C.A
138
- MET(Y1235D): 3DKC.A
139
- MKK7: 6YZ4.A
140
- MKNK1: 2HW6.A
141
- MKNK2: 6CJE.A
142
- MLK1: 4UY9.B
143
- MRCKB: 4UAK.A
144
- MST1: 6YAT.A
145
- MST1R: 3PLS.A
146
- MST2: 4LGD.D
147
- MST3: 3A7I.A
148
- MST4: 7B36.C
149
- MYLK4: 2X4F.B
150
- NDR1: 6BXI.B
151
- NEK1: 4B9D.B
152
- NEK2: 2W5A.A
153
- NEK7: 6S73.A
154
- OSR1: 3DAK.D
155
- PAK1: 3FXZ.A
156
- PAK3: 6FD3.A
157
- PAK4: 2J0I.A
158
- PAK6: 4KS7.A
159
- PAK7: 2F57.B
160
- PDGFRA: 6A32.A
161
- PDPK1: 5LVO.A
162
- PHKG2: 2Y7J.C
163
- PIM1: 3A99.A
164
- PIM2: 2IWI.A
165
- PKAC-alpha: 4WB8.A
166
- PKMYT1: 5VCZ.A
167
- PKN1: 4OTH.A
168
- PKN2: 4CRS.A
169
- PLK1: 2RKU.A
170
- PLK2: 4I5P.A
171
- PLK3: 4B6L.A
172
- PLK4: 3COK.B
173
- PRKCH: 3TXO.A
174
- PRKCI: 3A8X.A
175
- PRKCQ: 1XJD.A
176
- PRKG1: 6BG2.D
177
- PRKR: 6D3K.A
178
- PRP4: 6PK6.A
179
- PYK2: 4H1J.A
180
- RAF1: 3OMV.B
181
- RET(V804M): 6FEK.A
182
- RIPK1: 4ITI.A
183
- RIPK2: 5NG0.B
184
- ROCK1: 3V8S.D
185
- ROCK2: 6P5M.B
186
- ROS1: 4UXL.A
187
- RPS6KA5(KinDom.2-C-terminal): 3KN6.B
188
- RSK2(KinDom.1-N-terminal): 4JG8.A
189
- RSK3(KinDom.2-C-terminal): 3RNY.A
190
- S6K1: 4L3L.A
191
- SLK: 2J51.A
192
- SNRK: 5YKS.B
193
- SRC: 1Y57.A
194
- SRPK1: 1WAK.A
195
- SRPK2: 5MYV.A
196
- STK16: 2BUJ.A
197
- SYK: 4YJT.A
198
- TAK1: 2EVA.A
199
- TAOK3: 6BDN.A
200
- TBK1: 6RSU.A
201
- TGFBR1: 5E8X.A
202
- TGFBR2: 5QIN.A
203
- TIE2: 2OO8.X
204
- TLK2: 5O0Y.A
205
- TNIK: 6RA7.A
206
- TNK2: 4EWH.A
207
- TNNI3K: 6B5J.C
208
- TRKB: 4ASZ.A
209
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- 17 19 2 0 0 0 0
111
- 17 51 1 0 0 0 0
112
- 18 20 2 0 0 0 0
113
- 18 52 1 0 0 0 0
114
- 19 20 1 0 0 0 0
115
- 19 53 1 0 0 0 0
116
- 20 21 1 0 0 0 0
117
- 22 24 2 0 0 0 0
118
- 22 26 1 0 0 0 0
119
- 23 24 1 0 0 0 0
120
- 23 25 2 0 0 0 0
121
- 24 55 1 0 0 0 0
122
- 25 27 1 0 0 0 0
123
- 25 28 1 0 0 0 0
124
- 26 27 2 0 0 0 0
125
- 26 56 1 0 0 0 0
126
- 27 57 1 0 0 0 0
127
- 28 59 1 0 0 0 0
128
- 28 60 1 0 0 0 0
129
- 28 61 1 0 0 0 0
130
- 30 31 2 0 0 0 0
131
- 30 32 1 0 0 0 0
132
- 31 62 1 0 0 0 0
133
- 32 33 1 0 0 0 0
134
- 32 34 2 0 0 0 0
135
- 33 35 2 0 0 0 0
136
- 33 63 1 0 0 0 0
137
- 34 64 1 0 0 0 0
138
- 35 36 1 0 0 0 0
139
- 35 65 1 0 0 0 0
140
- 36 66 1 0 0 0 0
141
- M END
142
- > <PUBCHEM_COMPOUND_CID>
143
- 10074640
144
-
145
- > <PUBCHEM_CONFORMER_RMSD>
146
- 1
147
-
148
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
149
- 4
150
- 262
151
- 183
152
- 105
153
- 199
154
- 51
155
- 19
156
- 221
157
- 166
158
- 135
159
- 164
160
- 231
161
- 163
162
- 109
163
- 233
164
- 267
165
- 100
166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
- 248
181
- 88
182
- 185
183
- 17
184
- 241
185
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186
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187
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188
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189
- 178
190
- 172
191
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192
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193
- 35
194
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195
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196
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197
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198
- 34
199
- 193
200
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
- 255
219
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220
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221
- 238
222
- 243
223
- 194
224
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225
- 42
226
- 124
227
- 197
228
- 86
229
- 160
230
- 137
231
- 153
232
- 257
233
- 142
234
- 45
235
- 92
236
- 85
237
- 204
238
- 58
239
- 211
240
- 107
241
- 174
242
- 242
243
- 236
244
- 210
245
- 269
246
- 89
247
- 28
248
- 115
249
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250
- 224
251
- 173
252
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253
- 20
254
- 101
255
- 260
256
- 117
257
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258
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259
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260
- 97
261
- 38
262
- 159
263
- 91
264
- 259
265
- 200
266
- 12
267
- 271
268
- 189
269
- 119
270
- 263
271
- 261
272
- 31
273
- 254
274
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275
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276
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277
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278
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279
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280
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281
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282
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283
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284
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285
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286
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287
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288
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289
- 232
290
- 18
291
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292
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293
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294
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295
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296
- 229
297
- 50
298
- 53
299
- 3
300
- 63
301
- 80
302
- 272
303
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304
- 112
305
- 245
306
- 111
307
- 71
308
- 43
309
- 250
310
- 184
311
- 127
312
- 57
313
- 128
314
- 113
315
- 188
316
- 59
317
- 66
318
- 29
319
- 253
320
- 8
321
- 134
322
- 10
323
- 26
324
- 21
325
- 180
326
- 52
327
- 65
328
- 205
329
- 252
330
- 148
331
- 84
332
- 55
333
- 39
334
- 165
335
- 76
336
- 216
337
- 198
338
- 274
339
- 78
340
- 27
341
- 74
342
- 126
343
- 155
344
- 41
345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
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364
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365
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366
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367
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368
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369
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370
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371
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372
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373
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374
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375
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376
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377
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378
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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395
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396
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397
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398
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399
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400
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401
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402
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403
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404
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405
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406
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407
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408
- 144
409
- 93
410
- 121
411
- 186
412
- 110
413
- 47
414
- 54
415
- 11
416
- 40
417
- 33
418
- 227
419
- 251
420
- 152
421
- 64
422
- 36
423
-
424
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
425
- 50
426
- 1 -0.08
427
- 10 0.27
428
- 11 0.27
429
- 12 0.27
430
- 13 0.41
431
- 14 0.27
432
- 15 -0.14
433
- 16 -0.15
434
- 17 -0.15
435
- 18 -0.15
436
- 19 -0.15
437
- 2 -0.57
438
- 20 0.09
439
- 21 0.54
440
- 22 0.12
441
- 23 0.1
442
- 24 -0.15
443
- 25 -0.14
444
- 26 -0.15
445
- 27 -0.15
446
- 28 0.14
447
- 29 0.46
448
- 3 -0.81
449
- 30 0.17
450
- 31 -0.11
451
- 32 0.05
452
- 33 -0.15
453
- 34 0.16
454
- 35 -0.15
455
- 36 0.16
456
- 4 -0.81
457
- 5 -0.55
458
- 50 0.15
459
- 51 0.15
460
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461
- 53 0.15
462
- 54 0.37
463
- 55 0.15
464
- 56 0.15
465
- 57 0.15
466
- 58 0.4
467
- 6 -0.58
468
- 62 0.15
469
- 63 0.15
470
- 64 0.15
471
- 65 0.15
472
- 66 0.15
473
- 7 -0.57
474
- 8 -0.62
475
- 9 0.27
476
-
477
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
478
- 9.2
479
-
480
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
481
- 12
482
- 1 2 acceptor
483
- 1 3 cation
484
- 1 4 cation
485
- 1 5 donor
486
- 1 6 donor
487
- 1 8 acceptor
488
- 3 6 7 29 cation
489
- 5 1 7 29 30 31 rings
490
- 6 15 16 17 18 19 20 rings
491
- 6 22 23 24 25 26 27 rings
492
- 6 3 4 9 10 11 12 rings
493
- 6 8 32 33 34 35 36 rings
494
-
495
- > <PUBCHEM_HEAVY_ATOM_COUNT>
496
- 36
497
-
498
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
499
- 0
500
-
501
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
502
- 0
503
-
504
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
505
- 0
506
-
507
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
508
- 0
509
-
510
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
511
- 0
512
-
513
- > <PUBCHEM_COMPONENT_COUNT>
514
- 1
515
-
516
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
517
- 4
518
-
519
- > <PUBCHEM_CONFORMER_ID>
520
- 0099BA1000000004
521
-
522
- > <PUBCHEM_MMFF94_ENERGY>
523
- 113.26
524
-
525
- > <PUBCHEM_FEATURE_SELFOVERLAP>
526
- 60.9
527
-
528
- > <PUBCHEM_SHAPE_FINGERPRINT>
529
- 100830 39 18410293614245437020
530
- 10290309 65 18195255412562663293
531
- 11093857 5 18050583845581174684
532
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533
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541
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550
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552
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- 5080951 261 18201426008898435295
559
- 6697151 62 16627451852964603646
560
- 6700243 42 17552404159372542879
561
-
562
- > <PUBCHEM_SHAPE_MULTIPOLES>
563
- 708.96
564
- 23.94
565
- 6.59
566
- 1.67
567
- 61.36
568
- 2.34
569
- 0.33
570
- 4.67
571
- 14
572
- -18.86
573
- -1.85
574
- 2.21
575
- 0.39
576
- -0.12
577
-
578
- > <PUBCHEM_SHAPE_SELFOVERLAP>
579
- 1529.692
580
-
581
- > <PUBCHEM_SHAPE_VOLUME>
582
- 392.2
583
-
584
- > <PUBCHEM_COORDINATE_TYPE>
585
- 2
586
- 5
587
- 10
588
-
589
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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121
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124
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125
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126
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127
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128
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129
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130
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131
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148
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149
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150
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152
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156
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180
- 332
181
- 382
182
- 411
183
- 210
184
- 40
185
- 88
186
- 87
187
- 20
188
- 145
189
- 308
190
- 170
191
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192
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193
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194
- 74
195
- 115
196
- 65
197
- 236
198
- 14
199
- 430
200
- 23
201
- 75
202
- 184
203
- 496
204
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205
- 12
206
- 25
207
- 83
208
- 380
209
- 144
210
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211
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212
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213
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214
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215
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216
- 8
217
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218
- 330
219
- 48
220
- 348
221
- 398
222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
- 91
235
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236
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237
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238
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239
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240
- 253
241
- 269
242
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243
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244
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245
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246
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247
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248
- 431
249
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250
- 62
251
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252
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253
- 11
254
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255
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256
- 7
257
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258
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259
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260
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261
- 286
262
- 449
263
- 501
264
- 154
265
- 118
266
- 51
267
- 44
268
- 99
269
- 456
270
- 345
271
- 464
272
- 36
273
- 172
274
- 63
275
- 353
276
- 325
277
- 168
278
- 171
279
- 86
280
- 469
281
- 1
282
- 70
283
- 30
284
- 37
285
- 244
286
- 45
287
- 208
288
- 336
289
- 448
290
- 10
291
- 339
292
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293
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294
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295
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296
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297
- 101
298
- 302
299
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300
- 41
301
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302
- 3
303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
- 189
315
- 4
316
- 64
317
- 127
318
- 260
319
- 38
320
- 60
321
- 22
322
-
323
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
324
- 41
325
- 1 1.45
326
- 10 -0.98
327
- 12 0.29
328
- 13 -0.33
329
- 14 0.1
330
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331
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332
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333
- 18 0.18
334
- 19 0.41
335
- 2 -0.65
336
- 20 -0.01
337
- 21 0.26
338
- 22 -0.14
339
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340
- 24 0.37
341
- 25 -0.15
342
- 26 -0.15
343
- 27 -0.15
344
- 28 0.72
345
- 29 -0.15
346
- 3 -0.65
347
- 30 0.14
348
- 31 0.16
349
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350
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351
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352
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353
- 44 0.15
354
- 45 0.15
355
- 46 0.15
356
- 47 0.4
357
- 48 0.15
358
- 5 -0.57
359
- 52 0.15
360
- 53 0.42
361
- 54 0.42
362
- 6 -0.71
363
- 7 -0.6
364
- 8 -0.62
365
- 9 -0.62
366
-
367
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
368
- 5
369
-
370
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
371
- 10
372
- 1 10 donor
373
- 1 2 acceptor
374
- 1 3 acceptor
375
- 1 6 acceptor
376
- 1 7 donor
377
- 4 7 8 9 28 cation
378
- 5 4 6 11 12 13 rings
379
- 6 11 12 14 15 16 17 rings
380
- 6 20 22 23 25 26 27 rings
381
- 6 8 9 19 28 29 31 rings
382
-
383
- > <PUBCHEM_HEAVY_ATOM_COUNT>
384
- 31
385
-
386
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
387
- 0
388
-
389
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
390
- 0
391
-
392
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
393
- 0
394
-
395
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
396
- 0
397
-
398
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
399
- 0
400
-
401
- > <PUBCHEM_COMPONENT_COUNT>
402
- 1
403
-
404
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
405
- 3
406
-
407
- > <PUBCHEM_CONFORMER_ID>
408
- 009A53BA00000002
409
-
410
- > <PUBCHEM_MMFF94_ENERGY>
411
- 107.7916
412
-
413
- > <PUBCHEM_FEATURE_SELFOVERLAP>
414
- 50.896
415
-
416
- > <PUBCHEM_SHAPE_FINGERPRINT>
417
- 10 15 13542465379727435952
418
- 10693767 8 18339632417371230583
419
- 11211813 128 18341329995575548802
420
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421
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422
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423
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425
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426
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428
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429
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430
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431
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432
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433
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434
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435
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436
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438
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439
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440
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442
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444
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446
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448
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449
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450
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451
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452
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453
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454
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455
- 21315764 119 14996279193673626554
456
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457
- 21682296 61 18408044000738702561
458
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459
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460
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461
- 23569943 247 18338231575090925435
462
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463
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464
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465
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466
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467
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468
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469
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470
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471
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472
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473
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474
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475
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476
- 6299153 45 18270974457921251585
477
- 9555976 147 16987731086562378747
478
- 9980921 52 17987497244112815815
479
-
480
- > <PUBCHEM_SHAPE_MULTIPOLES>
481
- 595.21
482
- 20.59
483
- 3.48
484
- 1.26
485
- 15.79
486
- 1.09
487
- -0.16
488
- -12.41
489
- -0.87
490
- -5.74
491
- 1.01
492
- 2
493
- -0.37
494
- -0.57
495
-
496
- > <PUBCHEM_SHAPE_SELFOVERLAP>
497
- 1286.801
498
-
499
- > <PUBCHEM_SHAPE_VOLUME>
500
- 331.9
501
-
502
- > <PUBCHEM_COORDINATE_TYPE>
503
- 2
504
- 5
505
- 10
506
-
507
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/10127622.sdf DELETED
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- M END
92
- > <PUBCHEM_COMPOUND_CID>
93
- 10127622
94
-
95
- > <PUBCHEM_CONFORMER_RMSD>
96
- 0.8
97
-
98
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
99
- 1
100
- 92
101
- 112
102
- 234
103
- 8
104
- 15
105
- 69
106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
- 217
183
- 202
184
- 226
185
- 225
186
- 99
187
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188
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189
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190
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191
- 238
192
- 135
193
- 228
194
- 42
195
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196
- 13
197
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198
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199
- 166
200
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201
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202
- 62
203
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204
- 155
205
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206
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207
- 164
208
- 23
209
- 46
210
- 182
211
- 127
212
- 240
213
- 89
214
- 33
215
- 114
216
- 207
217
- 201
218
- 159
219
- 151
220
- 9
221
- 113
222
- 235
223
- 91
224
- 167
225
- 109
226
- 117
227
- 84
228
- 16
229
- 74
230
- 219
231
- 80
232
- 72
233
- 213
234
- 55
235
- 147
236
- 134
237
- 244
238
- 141
239
- 209
240
- 121
241
- 65
242
- 152
243
- 56
244
- 98
245
- 206
246
- 239
247
- 64
248
- 145
249
- 142
250
- 171
251
- 122
252
- 174
253
- 67
254
- 236
255
- 160
256
- 85
257
- 216
258
- 17
259
- 204
260
- 86
261
- 227
262
- 83
263
- 125
264
- 97
265
- 126
266
- 241
267
- 108
268
- 169
269
- 123
270
- 128
271
- 176
272
- 198
273
- 189
274
- 212
275
- 77
276
- 79
277
- 131
278
- 37
279
- 36
280
- 218
281
- 90
282
- 5
283
- 44
284
- 26
285
- 50
286
- 76
287
- 224
288
- 93
289
- 200
290
- 188
291
- 27
292
- 186
293
- 110
294
- 48
295
- 28
296
- 70
297
- 52
298
- 158
299
- 149
300
- 25
301
- 38
302
- 7
303
- 148
304
- 137
305
- 243
306
- 35
307
- 222
308
- 39
309
- 179
310
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311
- 34
312
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313
- 162
314
- 105
315
- 214
316
- 71
317
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318
- 2
319
- 153
320
- 130
321
- 3
322
- 184
323
- 12
324
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325
- 31
326
- 185
327
- 233
328
- 196
329
- 73
330
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331
- 119
332
- 194
333
- 30
334
- 95
335
- 230
336
- 54
337
- 32
338
- 47
339
- 177
340
- 157
341
- 22
342
- 146
343
-
344
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
345
- 35
346
- 1 -0.11
347
- 10 -0.39
348
- 11 -0.15
349
- 12 0.23
350
- 13 0.1
351
- 14 0.09
352
- 15 -0.15
353
- 16 0.19
354
- 17 0.04
355
- 18 0.26
356
- 19 0.54
357
- 2 -0.18
358
- 20 0.1
359
- 21 0.18
360
- 22 -0.15
361
- 23 -0.15
362
- 24 -0.15
363
- 25 0.11
364
- 26 0.28
365
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366
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367
- 29 0.4
368
- 3 -0.19
369
- 30 0.15
370
- 34 0.15
371
- 35 0.37
372
- 36 0.15
373
- 37 0.15
374
- 4 -0.32
375
- 42 0.4
376
- 5 -0.57
377
- 6 -0.68
378
- 7 0.05
379
- 8 -0.6
380
- 9 -0.57
381
-
382
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
383
- 7
384
-
385
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
386
- 11
387
- 1 1 hydrophobe
388
- 1 10 donor
389
- 1 5 acceptor
390
- 1 6 acceptor
391
- 1 6 donor
392
- 1 8 cation
393
- 1 8 donor
394
- 3 7 9 17 cation
395
- 5 7 9 11 12 17 rings
396
- 6 11 12 13 14 15 16 rings
397
- 6 20 21 22 23 24 25 rings
398
-
399
- > <PUBCHEM_HEAVY_ATOM_COUNT>
400
- 27
401
-
402
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
403
- 0
404
-
405
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
406
- 0
407
-
408
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
409
- 0
410
-
411
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
412
- 0
413
-
414
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
415
- 0
416
-
417
- > <PUBCHEM_COMPONENT_COUNT>
418
- 1
419
-
420
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
421
- 3
422
-
423
- > <PUBCHEM_CONFORMER_ID>
424
- 009A890600000001
425
-
426
- > <PUBCHEM_MMFF94_ENERGY>
427
- 78.6714
428
-
429
- > <PUBCHEM_FEATURE_SELFOVERLAP>
430
- 55.927
431
-
432
- > <PUBCHEM_SHAPE_FINGERPRINT>
433
- 10411042 1 18339924912970109719
434
- 11056379 131 18267592316645272590
435
- 114674 6 17900533785785433771
436
- 12107183 9 18342471361385266299
437
- 12160290 23 17843386402637930873
438
- 12236239 1 17827083901194822744
439
- 12553582 1 18341036506146093974
440
- 12788726 201 18262515888470986211
441
- 13052359 8 18123185702047901629
442
- 13140716 1 18342735191718420305
443
- 13540713 4 18201422672062436360
444
- 13631057 29 18408323264108222014
445
- 13785724 45 18341339997741913439
446
- 138480 1 15385281631513922461
447
- 13955234 65 17764593514127771939
448
- 14790565 3 17549263632057741488
449
- 15042514 8 18340491041341390981
450
- 16087824 20 18267305327759137941
451
- 16990366 60 18190736642737459218
452
- 16992752 21 18339372928632425158
453
- 17492 89 18339364050988408134
454
- 1813 80 18200890576726548247
455
- 19427546 20 18336270024871486620
456
- 20101258 96 18411426106773903577
457
- 20511986 3 17825663353804977544
458
- 21049683 271 18118692259770084900
459
- 22033318 11 17910712979411634835
460
- 22849339 104 18053118223939866524
461
- 23559900 14 17481981230457358902
462
- 255183 451 18198907096737386807
463
- 283562 15 18334297535360828450
464
- 3091708 16 9279922690399793945
465
- 3421961 26 18196089078420675899
466
- 4409770 3 18264206907885644893
467
- 5309563 4 18339078293401607015
468
- 6058803 2 18043537106134510598
469
- 6700243 42 17843435966739850174
470
- 70251023 43 18410579525849596098
471
- 77188 2 18339926038351794077
472
- 7970288 3 18412545435424092134
473
- 9981440 41 17545322973645697257
474
-
475
- > <PUBCHEM_SHAPE_MULTIPOLES>
476
- 518.65
477
- 11.66
478
- 6.78
479
- 1
480
- 10.51
481
- 2.6
482
- 0.21
483
- -13.64
484
- -2.78
485
- -13.94
486
- 1.06
487
- 0.99
488
- -0.49
489
- -0.69
490
-
491
- > <PUBCHEM_SHAPE_SELFOVERLAP>
492
- 1099.516
493
-
494
- > <PUBCHEM_SHAPE_VOLUME>
495
- 296.3
496
-
497
- > <PUBCHEM_COORDINATE_TYPE>
498
- 2
499
- 5
500
- 10
501
-
502
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/10138260.sdf DELETED
@@ -1,413 +0,0 @@
1
- 10138260
2
- -OEChem-10052115113D
3
-
4
- 59 62 0 1 0 0 0 0 0999 V2000
5
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- -9.8774 -0.4852 -0.9210 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -8.5741 0.3098 -1.8138 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.1349 1.8444 -0.5952 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.4596 2.0903 1.1257 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -3.4441 -1.6374 -1.7928 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.0947 -0.0366 -1.3911 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -1.4494 -1.1537 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 2.0235 2.6162 1.2685 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -2.5308 -2.2844 0.8388 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 3.5713 1.7278 -1.2548 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1.5085 -0.3862 -2.4754 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 0.5281 -1.4308 -1.4512 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.2364 -0.2451 -2.5495 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -1.3868 2.3227 2.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -1.1865 3.7130 1.2958 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 0.0447 3.3489 2.5142 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 4.6652 -2.3294 2.0920 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.0802 1.3597 -1.6111 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 7.3015 -2.4166 1.4484 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 9.0263 -1.3390 0.0087 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1 31 1 0 0 0 0
65
- 2 14 1 0 0 0 0
66
- 2 15 1 0 0 0 0
67
- 3 13 1 0 0 0 0
68
- 3 48 1 0 0 0 0
69
- 4 21 2 0 0 0 0
70
- 5 28 2 0 0 0 0
71
- 6 10 1 0 0 0 0
72
- 6 11 1 0 0 0 0
73
- 6 12 1 0 0 0 0
74
- 7 16 1 0 0 0 0
75
- 7 21 1 0 0 0 0
76
- 7 46 1 0 0 0 0
77
- 8 19 1 0 0 0 0
78
- 8 20 1 0 0 0 0
79
- 8 47 1 0 0 0 0
80
- 9 27 1 0 0 0 0
81
- 9 28 1 0 0 0 0
82
- 9 56 1 0 0 0 0
83
- 10 13 1 0 0 0 0
84
- 10 33 1 0 0 0 0
85
- 10 34 1 0 0 0 0
86
- 11 14 1 0 0 0 0
87
- 11 35 1 0 0 0 0
88
- 11 36 1 0 0 0 0
89
- 12 15 1 0 0 0 0
90
- 12 37 1 0 0 0 0
91
- 12 38 1 0 0 0 0
92
- 13 16 1 0 0 0 0
93
- 13 39 1 0 0 0 0
94
- 14 40 1 0 0 0 0
95
- 14 41 1 0 0 0 0
96
- 15 42 1 0 0 0 0
97
- 15 43 1 0 0 0 0
98
- 16 44 1 0 0 0 0
99
- 16 45 1 0 0 0 0
100
- 17 18 1 0 0 0 0
101
- 17 20 2 0 0 0 0
102
- 17 21 1 0 0 0 0
103
- 18 19 2 0 0 0 0
104
- 18 25 1 0 0 0 0
105
- 19 22 1 0 0 0 0
106
- 20 26 1 0 0 0 0
107
- 22 23 2 0 0 0 0
108
- 22 49 1 0 0 0 0
109
- 23 24 1 0 0 0 0
110
- 23 28 1 0 0 0 0
111
- 24 27 2 0 0 0 0
112
- 24 29 1 0 0 0 0
113
- 25 50 1 0 0 0 0
114
- 25 51 1 0 0 0 0
115
- 25 52 1 0 0 0 0
116
- 26 53 1 0 0 0 0
117
- 26 54 1 0 0 0 0
118
- 26 55 1 0 0 0 0
119
- 27 30 1 0 0 0 0
120
- 29 31 2 0 0 0 0
121
- 29 57 1 0 0 0 0
122
- 30 32 2 0 0 0 0
123
- 30 58 1 0 0 0 0
124
- 31 32 1 0 0 0 0
125
- 32 59 1 0 0 0 0
126
- M END
127
- > <PUBCHEM_COMPOUND_CID>
128
- 10138260
129
-
130
- > <PUBCHEM_CONFORMER_RMSD>
131
- 1
132
-
133
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
134
- 12
135
- 72
136
- 78
137
- 22
138
- 92
139
- 74
140
- 76
141
- 70
142
- 103
143
- 109
144
- 79
145
- 50
146
- 87
147
- 26
148
- 45
149
- 46
150
- 75
151
- 35
152
- 108
153
- 106
154
- 105
155
- 81
156
- 101
157
- 54
158
- 38
159
- 55
160
- 15
161
- 34
162
- 37
163
- 97
164
- 86
165
- 36
166
- 98
167
- 88
168
- 100
169
- 64
170
- 107
171
- 96
172
- 95
173
- 47
174
- 10
175
- 77
176
- 85
177
- 9
178
- 20
179
- 57
180
- 5
181
- 33
182
- 93
183
- 19
184
- 67
185
- 89
186
- 16
187
- 51
188
- 56
189
- 84
190
- 4
191
- 104
192
- 94
193
- 80
194
- 66
195
- 53
196
- 90
197
- 99
198
- 23
199
- 63
200
- 69
201
- 102
202
- 17
203
- 68
204
- 2
205
- 82
206
- 1
207
- 28
208
- 43
209
- 14
210
- 58
211
- 59
212
- 29
213
- 25
214
- 83
215
- 62
216
- 11
217
- 91
218
- 18
219
- 21
220
- 31
221
- 7
222
- 60
223
- 39
224
- 13
225
- 40
226
- 49
227
- 65
228
- 61
229
- 27
230
- 71
231
- 8
232
- 6
233
- 48
234
- 42
235
- 73
236
- 3
237
- 24
238
- 44
239
- 32
240
- 41
241
- 52
242
- 30
243
-
244
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
245
- 40
246
- 1 -0.19
247
- 10 0.27
248
- 11 0.27
249
- 12 0.27
250
- 13 0.28
251
- 14 0.28
252
- 15 0.28
253
- 16 0.3
254
- 17 -0.09
255
- 18 -0.18
256
- 19 -0.2
257
- 2 -0.56
258
- 20 -0.33
259
- 21 0.72
260
- 22 -0.11
261
- 23 -0.01
262
- 24 0.03
263
- 25 0.18
264
- 26 0.18
265
- 27 0.12
266
- 28 0.62
267
- 29 -0.15
268
- 3 -0.68
269
- 30 -0.15
270
- 31 0.19
271
- 32 -0.15
272
- 4 -0.57
273
- 46 0.37
274
- 47 0.27
275
- 48 0.4
276
- 49 0.15
277
- 5 -0.57
278
- 56 0.37
279
- 57 0.15
280
- 58 0.15
281
- 59 0.15
282
- 6 -0.81
283
- 7 -0.73
284
- 8 0.03
285
- 9 -0.55
286
-
287
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
288
- 8.4
289
-
290
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
291
- 14
292
- 1 2 acceptor
293
- 1 3 acceptor
294
- 1 3 donor
295
- 1 4 acceptor
296
- 1 5 acceptor
297
- 1 6 cation
298
- 1 7 donor
299
- 1 8 cation
300
- 1 8 donor
301
- 1 9 donor
302
- 5 8 17 18 19 20 rings
303
- 5 9 23 24 27 28 rings
304
- 6 2 6 11 12 14 15 rings
305
- 6 24 27 29 30 31 32 rings
306
-
307
- > <PUBCHEM_HEAVY_ATOM_COUNT>
308
- 32
309
-
310
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
311
- 0
312
-
313
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
314
- 1
315
-
316
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
317
- 1
318
-
319
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
320
- 0
321
-
322
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
323
- 0
324
-
325
- > <PUBCHEM_COMPONENT_COUNT>
326
- 1
327
-
328
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
329
- 6
330
-
331
- > <PUBCHEM_CONFORMER_ID>
332
- 009AB2940000000C
333
-
334
- > <PUBCHEM_MMFF94_ENERGY>
335
- 76.0659
336
-
337
- > <PUBCHEM_FEATURE_SELFOVERLAP>
338
- 71.139
339
-
340
- > <PUBCHEM_SHAPE_FINGERPRINT>
341
- 10299344 5 18259984872933159551
342
- 10674148 151 18260263062159682049
343
- 117089 54 18057051199299607262
344
- 12144603 126 18260554428377496852
345
- 12236239 1 18336265653285908084
346
- 12592606 108 18412822521576462383
347
- 12645989 146 18271799190694732933
348
- 13422730 43 9223227434418262701
349
- 13540713 4 16771845246929904548
350
- 13947934 56 18337104558988028644
351
- 14117953 113 17917994984053789447
352
- 14190465 44 9294705577238528718
353
- 14251764 18 18408885135597155469
354
- 14347424 109 18060411456471403336
355
- 15064986 266 17458632155256848856
356
- 15131766 46 15838987936747913960
357
- 15183329 4 18260261954643642811
358
- 15301273 46 17203892955016595414
359
- 18335252 98 8718828704675778669
360
- 19301679 30 18058732382357572998
361
- 19304144 158 8934739777057390347
362
- 19841028 212 18114739335797671826
363
- 21150785 3 15429753986091153685
364
- 21267235 1 18341894091330046820
365
- 21591340 7 10087637091954238668
366
- 21792934 111 17917704717052826464
367
- 22224240 67 15554728875798145181
368
- 23516275 137 18115323158754237907
369
- 23522609 53 18193023536697173725
370
- 23559900 14 18115865381094591557
371
- 25019877 29 10665224843992885097
372
- 2838139 119 11024108732948211978
373
- 3004659 81 18187642535158238976
374
- 335352 9 18410008854161882239
375
- 4098825 35 17676202459736599877
376
- 4325135 7 17967534575876421726
377
- 439807 62 18187643592279505866
378
- 5219985 9 18411980264982530429
379
- 5381727 24 8718829778006249900
380
- 5470011 282 17749111102077025454
381
- 6081469 158 16415482644540331147
382
- 6371380 46 18341046398193650755
383
- 6394761 36 18413386540876143335
384
- 9663363 56 18202559592728233304
385
-
386
- > <PUBCHEM_SHAPE_MULTIPOLES>
387
- 607.87
388
- 27.51
389
- 2.21
390
- 1.31
391
- 16.27
392
- 0.56
393
- 0
394
- -8.81
395
- 3.72
396
- 1.53
397
- -0.94
398
- -1.25
399
- 0.05
400
- -1.55
401
-
402
- > <PUBCHEM_SHAPE_SELFOVERLAP>
403
- 1314.207
404
-
405
- > <PUBCHEM_SHAPE_VOLUME>
406
- 337.1
407
-
408
- > <PUBCHEM_COORDINATE_TYPE>
409
- 2
410
- 5
411
- 10
412
-
413
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- 23 32 1 0 0 0 0
86
- 24 33 1 0 0 0 0
87
- 25 34 1 0 0 0 0
88
- M END
89
- > <PUBCHEM_COMPOUND_CID>
90
- 10427712
91
-
92
- > <PUBCHEM_CONFORMER_RMSD>
93
- 0.6
94
-
95
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
96
- 1
97
- 18
98
- 9
99
- 20
100
- 11
101
- 15
102
- 5
103
- 19
104
- 10
105
- 14
106
- 6
107
- 17
108
- 12
109
- 7
110
- 16
111
- 8
112
- 13
113
- 4
114
- 2
115
- 3
116
-
117
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
118
- 38
119
- 1 -0.53
120
- 10 0.31
121
- 13 0.31
122
- 14 0.62
123
- 15 -0.15
124
- 16 -0.15
125
- 17 -0.15
126
- 18 -0.15
127
- 19 0.41
128
- 2 -0.53
129
- 20 0.08
130
- 21 0.08
131
- 22 -0.15
132
- 23 -0.15
133
- 24 -0.15
134
- 25 -0.15
135
- 26 0.72
136
- 27 0.15
137
- 28 0.15
138
- 29 0.15
139
- 3 -0.62
140
- 30 0.15
141
- 31 0.15
142
- 32 0.15
143
- 33 0.15
144
- 34 0.15
145
- 35 0.4
146
- 36 0.4
147
- 37 0.4
148
- 38 0.4
149
- 39 0.45
150
- 4 -0.62
151
- 40 0.45
152
- 5 -0.62
153
- 6 -0.62
154
- 7 -0.9
155
- 8 -0.9
156
- 9 0.31
157
-
158
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
159
- 2
160
-
161
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
162
- 12
163
- 1 1 donor
164
- 1 2 donor
165
- 1 3 acceptor
166
- 1 4 acceptor
167
- 1 7 cation
168
- 1 7 donor
169
- 1 8 donor
170
- 4 5 6 8 26 cation
171
- 6 11 15 17 20 22 24 rings
172
- 6 12 16 18 21 23 25 rings
173
- 6 3 4 9 10 13 14 rings
174
- 6 5 6 13 14 19 26 rings
175
-
176
- > <PUBCHEM_HEAVY_ATOM_COUNT>
177
- 26
178
-
179
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
180
- 0
181
-
182
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
183
- 0
184
-
185
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
186
- 0
187
-
188
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
189
- 0
190
-
191
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
192
- 0
193
-
194
- > <PUBCHEM_COMPONENT_COUNT>
195
- 1
196
-
197
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
198
- 177
199
-
200
- > <PUBCHEM_CONFORMER_ID>
201
- 009F1D4000000001
202
-
203
- > <PUBCHEM_MMFF94_ENERGY>
204
- 98.1847
205
-
206
- > <PUBCHEM_FEATURE_SELFOVERLAP>
207
- 60.945
208
-
209
- > <PUBCHEM_SHAPE_FINGERPRINT>
210
- 10006869 2 18059025999581746345
211
- 10162869 55 17549268035206829209
212
- 107951 10 17755316891938407038
213
- 1100329 8 17981899536110941809
214
- 11405975 8 18337678503994307457
215
- 11578080 2 17386552558301846622
216
- 11582403 64 16628535133483581960
217
- 11963148 33 17975410532206876683
218
- 12422481 6 18122030218954626408
219
- 12553582 1 18048042865465870791
220
- 12592029 89 18336829813560160032
221
- 12788726 201 17467645793074190466
222
- 12839892 36 18120080947266653419
223
- 131258 43 17487638333551023478
224
- 13140716 1 18339082575931926521
225
- 13149001 5 17829022348019948068
226
- 133893 2 18264231173896888376
227
- 13540713 4 18335416847214833997
228
- 140371 6 17769665200320813189
229
- 14739800 52 17704069625108637817
230
- 14955137 171 18129945577192877150
231
- 15324884 4 17484791628784330518
232
- 15927050 60 18054226798750762822
233
- 17492 89 18410858755080929395
234
- 17980427 23 17986651706495151940
235
- 1813 80 18195811769272293454
236
- 20028762 73 17190394512861935551
237
- 20567600 347 18265054824096316738
238
- 20600515 1 17907573632240875512
239
- 20642791 239 17827959185275092668
240
- 20691752 17 17385731270371184189
241
- 20905425 154 18341346521285455732
242
- 21033648 29 17057501653417990491
243
- 21859007 373 17606945215073847181
244
- 22182313 1 18041265609315827117
245
- 22956985 138 18187352230304326810
246
- 23366157 5 18187090558920034060
247
- 23419403 2 18044911521022225692
248
- 23557571 272 17622162365570303814
249
- 23559900 14 18270961237520985099
250
- 25147074 1 18343308050751821145
251
- 312423 11 18340781372962633187
252
- 3411729 13 18411134770768526632
253
- 350125 39 18337962199215928325
254
- 352729 6 17684942688087208549
255
- 43471831 8 18265049330690668410
256
- 5104073 3 18411993451465241411
257
- 5895379 119 16914559656970180793
258
- 59755656 215 18335703887635606653
259
- 6138700 20 18337966640712889612
260
- 67856867 119 18411978079144285391
261
- 7364860 26 18342742918332495470
262
- 81228 2 17476937748512534130
263
- 9709674 26 18335989735569590875
264
- 9841814 1 18335988566779629186
265
- 9981440 41 18118686766538594361
266
-
267
- > <PUBCHEM_SHAPE_MULTIPOLES>
268
- 493.44
269
- 8.9
270
- 4.51
271
- 1.37
272
- 13.18
273
- 0.29
274
- -0.05
275
- -1.06
276
- -1.41
277
- -6.46
278
- -0.34
279
- -1.97
280
- -0.01
281
- 0.05
282
-
283
- > <PUBCHEM_SHAPE_SELFOVERLAP>
284
- 1115.494
285
-
286
- > <PUBCHEM_SHAPE_VOLUME>
287
- 256.1
288
-
289
- > <PUBCHEM_COORDINATE_TYPE>
290
- 2
291
- 5
292
- 10
293
-
294
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/10461815.sdf DELETED
@@ -1,446 +0,0 @@
1
- 10461815
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- -3.4708 3.0473 -1.4930 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -4.6324 2.3920 -1.0800 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.2637 -0.7798 -0.8715 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -9.9088 -1.7991 -0.7267 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -8.6338 -3.2966 0.6762 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -9.8556 -2.8916 0.1390 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 6.6881 -2.0610 -0.4651 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 8.3926 1.2455 -1.0704 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 7.7353 2.0162 0.3757 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 6.3792 2.9828 -1.3814 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 6.2366 1.4216 -2.2073 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 4.2102 1.3508 -0.9452 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 4.9215 2.2756 0.4030 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 8.6556 -1.6175 -3.2155 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 8.1905 -3.0722 -2.2997 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 8.6806 -2.9584 0.3089 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 9.4276 -1.4413 0.8639 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 10.9390 -1.8771 -2.6673 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 10.4682 -3.5801 -2.5447 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 10.8905 -3.4856 -0.2484 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 11.3560 -1.7876 -0.4412 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 1.1671 1.6523 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.9068 -1.9577 -0.4839 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 2.2095 -0.6104 -1.4010 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 1.1583 -1.7248 -0.5067 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 4.6174 0.7848 3.8824 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 3.2399 1.7852 4.3539 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 4.3653 2.3617 3.1116 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- -0.8304 -0.2493 1.5781 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -3.2853 0.0453 1.0330 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -0.8205 3.8750 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -3.5167 3.8738 -2.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -5.5859 2.7259 -1.4810 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -6.2923 -0.3365 -1.8704 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -5.3738 -1.4146 -0.8595 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -10.8690 -1.4963 -1.1366 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -8.6097 -4.1499 1.3494 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- -10.7655 -3.4266 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 1 39 1 0 0 0 0
83
- 2 40 1 0 0 0 0
84
- 3 6 2 0 0 0 0
85
- 3 7 2 0 0 0 0
86
- 3 34 1 0 0 0 0
87
- 3 37 1 0 0 0 0
88
- 4 21 2 0 0 0 0
89
- 5 32 2 0 0 0 0
90
- 8 12 1 0 0 0 0
91
- 8 16 1 0 0 0 0
92
- 8 21 1 0 0 0 0
93
- 9 13 1 0 0 0 0
94
- 9 17 1 0 0 0 0
95
- 9 18 1 0 0 0 0
96
- 10 24 1 0 0 0 0
97
- 10 25 1 0 0 0 0
98
- 10 61 1 0 0 0 0
99
- 11 31 1 0 0 0 0
100
- 11 32 1 0 0 0 0
101
- 11 70 1 0 0 0 0
102
- 12 13 1 0 0 0 0
103
- 12 14 1 0 0 0 0
104
- 12 44 1 0 0 0 0
105
- 13 45 1 0 0 0 0
106
- 13 46 1 0 0 0 0
107
- 14 15 1 0 0 0 0
108
- 14 47 1 0 0 0 0
109
- 14 48 1 0 0 0 0
110
- 15 16 1 0 0 0 0
111
- 15 49 1 0 0 0 0
112
- 15 50 1 0 0 0 0
113
- 16 51 1 0 0 0 0
114
- 16 52 1 0 0 0 0
115
- 17 19 1 0 0 0 0
116
- 17 53 1 0 0 0 0
117
- 17 54 1 0 0 0 0
118
- 18 20 1 0 0 0 0
119
- 18 55 1 0 0 0 0
120
- 18 56 1 0 0 0 0
121
- 19 20 1 0 0 0 0
122
- 19 57 1 0 0 0 0
123
- 19 58 1 0 0 0 0
124
- 20 59 1 0 0 0 0
125
- 20 60 1 0 0 0 0
126
- 21 22 1 0 0 0 0
127
- 22 23 1 0 0 0 0
128
- 22 24 2 0 0 0 0
129
- 23 25 2 0 0 0 0
130
- 23 26 1 0 0 0 0
131
- 24 27 1 0 0 0 0
132
- 25 28 1 0 0 0 0
133
- 26 62 1 0 0 0 0
134
- 26 63 1 0 0 0 0
135
- 26 64 1 0 0 0 0
136
- 27 65 1 0 0 0 0
137
- 27 66 1 0 0 0 0
138
- 27 67 1 0 0 0 0
139
- 28 29 2 0 0 0 0
140
- 28 68 1 0 0 0 0
141
- 29 30 1 0 0 0 0
142
- 29 32 1 0 0 0 0
143
- 30 31 2 0 0 0 0
144
- 30 33 1 0 0 0 0
145
- 31 35 1 0 0 0 0
146
- 33 34 2 0 0 0 0
147
- 33 69 1 0 0 0 0
148
- 34 36 1 0 0 0 0
149
- 35 36 2 0 0 0 0
150
- 35 71 1 0 0 0 0
151
- 36 72 1 0 0 0 0
152
- 37 38 1 0 0 0 0
153
- 37 73 1 0 0 0 0
154
- 37 74 1 0 0 0 0
155
- 38 39 2 0 0 0 0
156
- 38 40 1 0 0 0 0
157
- 39 41 1 0 0 0 0
158
- 40 42 2 0 0 0 0
159
- 41 43 2 0 0 0 0
160
- 41 75 1 0 0 0 0
161
- 42 43 1 0 0 0 0
162
- 42 76 1 0 0 0 0
163
- 43 77 1 0 0 0 0
164
- M END
165
- > <PUBCHEM_COMPOUND_CID>
166
- 10461815
167
-
168
- > <PUBCHEM_CONFORMER_RMSD>
169
- 1.2
170
-
171
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
172
- 1
173
- 57
174
- 7
175
- 47
176
- 79
177
- 84
178
- 33
179
- 56
180
- 24
181
- 95
182
- 25
183
- 69
184
- 87
185
- 45
186
- 74
187
- 71
188
- 83
189
- 49
190
- 58
191
- 16
192
- 48
193
- 52
194
- 63
195
- 101
196
- 30
197
- 37
198
- 93
199
- 35
200
- 36
201
- 31
202
- 78
203
- 18
204
- 44
205
- 54
206
- 38
207
- 64
208
- 85
209
- 43
210
- 97
211
- 73
212
- 8
213
- 82
214
- 28
215
- 65
216
- 68
217
- 20
218
- 70
219
- 42
220
- 50
221
- 29
222
- 75
223
- 62
224
- 72
225
- 14
226
- 91
227
- 19
228
- 86
229
- 41
230
- 9
231
- 32
232
- 34
233
- 13
234
- 89
235
- 100
236
- 15
237
- 92
238
- 51
239
- 94
240
- 5
241
- 3
242
- 60
243
- 4
244
- 6
245
- 27
246
- 77
247
- 17
248
- 81
249
- 11
250
- 39
251
- 53
252
- 90
253
- 96
254
- 61
255
- 76
256
- 22
257
- 12
258
- 59
259
- 40
260
- 46
261
- 80
262
- 10
263
- 67
264
- 88
265
- 23
266
- 99
267
- 21
268
- 55
269
- 26
270
- 98
271
- 66
272
- 2
273
-
274
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
275
- 48
276
- 1 -0.18
277
- 10 0.03
278
- 11 -0.55
279
- 12 0.3
280
- 13 0.27
281
- 16 0.3
282
- 17 0.27
283
- 18 0.27
284
- 2 -0.18
285
- 21 0.72
286
- 22 -0.09
287
- 23 -0.18
288
- 24 -0.33
289
- 25 -0.2
290
- 26 0.18
291
- 27 0.18
292
- 28 -0.11
293
- 29 -0.01
294
- 3 1.2
295
- 30 0.03
296
- 31 0.12
297
- 32 0.62
298
- 33 -0.15
299
- 34 -0.01
300
- 35 -0.15
301
- 36 -0.15
302
- 37 0.25
303
- 38 -0.14
304
- 39 0.18
305
- 4 -0.57
306
- 40 0.18
307
- 41 -0.15
308
- 42 -0.15
309
- 43 -0.15
310
- 5 -0.57
311
- 6 -0.65
312
- 61 0.27
313
- 68 0.15
314
- 69 0.15
315
- 7 -0.65
316
- 70 0.37
317
- 71 0.15
318
- 72 0.15
319
- 75 0.15
320
- 76 0.15
321
- 77 0.15
322
- 8 -0.66
323
- 9 -0.81
324
-
325
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
326
- 10.2
327
-
328
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
329
- 14
330
- 1 10 cation
331
- 1 10 donor
332
- 1 11 donor
333
- 1 4 acceptor
334
- 1 5 acceptor
335
- 1 6 acceptor
336
- 1 7 acceptor
337
- 1 9 cation
338
- 5 10 22 23 24 25 rings
339
- 5 11 29 30 31 32 rings
340
- 5 8 12 14 15 16 rings
341
- 5 9 17 18 19 20 rings
342
- 6 30 31 33 34 35 36 rings
343
- 6 38 39 40 41 42 43 rings
344
-
345
- > <PUBCHEM_HEAVY_ATOM_COUNT>
346
- 43
347
-
348
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
349
- 1
350
-
351
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
352
- 0
353
-
354
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
355
- 1
356
-
357
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
358
- 0
359
-
360
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
361
- 0
362
-
363
- > <PUBCHEM_COMPONENT_COUNT>
364
- 1
365
-
366
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
367
- 4
368
-
369
- > <PUBCHEM_CONFORMER_ID>
370
- 009FA27700000001
371
-
372
- > <PUBCHEM_MMFF94_ENERGY>
373
- 106.9766
374
-
375
- > <PUBCHEM_FEATURE_SELFOVERLAP>
376
- 71.156
377
-
378
- > <PUBCHEM_SHAPE_FINGERPRINT>
379
- 10029044 110 12396294851135733647
380
- 10258705 36 18201726132571112390
381
- 10280341 67 10231766574383174611
382
- 10429389 143 12035451640252967366
383
- 10533779 1 11167676356867704699
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387
- 11478447 183 17894909629585734103
388
- 11607047 74 18266180729085286588
389
- 12013929 2 18059287657695455857
390
- 12522641 126 17677620945532412461
391
- 13782708 43 18271512114073210115
392
- 15392192 29 18113346310878947329
393
- 16991971 28 18261111906859327773
394
- 16992752 21 18187361043904200669
395
- 20105231 36 17775564243127836959
396
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397
- 21781051 124 18130787859039992214
398
- 21792938 703 18188218692737781323
399
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400
- 23576562 1 17241329230668383847
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403
- 397638 26 12175626191940702381
404
- 4149490 64 18131064936555293186
405
- 4339292 15 18410855452055711778
406
- 4461854 278 18201441449923692415
407
- 4516262 110 14490480773223889338
408
- 45377200 153 18272929436049085198
409
- 4625314 4 18408039615387572813
410
- 49967989 163 17458635548724586651
411
- 5028188 123 18410295774445454652
412
- 5372103 7 12468356855751314954
413
- 54039377 194 18262235630035311799
414
- 57035037 87 8142083156937324166
415
- 6058803 2 16592221283253051840
416
- 6691757 9 12319444447199880913
417
- 9937071 3 17489587836355040678
418
-
419
- > <PUBCHEM_SHAPE_MULTIPOLES>
420
- 849.11
421
- 38.8
422
- 3.81
423
- 2.13
424
- 9.32
425
- 0.77
426
- -0.99
427
- 41.87
428
- 16.99
429
- -2.8
430
- 1.12
431
- 2.9
432
- -0.32
433
- 4.75
434
-
435
- > <PUBCHEM_SHAPE_SELFOVERLAP>
436
- 1829.208
437
-
438
- > <PUBCHEM_SHAPE_VOLUME>
439
- 473.8
440
-
441
- > <PUBCHEM_COORDINATE_TYPE>
442
- 2
443
- 5
444
- 10
445
-
446
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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52
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53
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54
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55
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56
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57
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60
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62
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63
- 6 33 1 0 0 0 0
64
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65
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66
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67
- 9 10 2 0 0 0 0
68
- 9 15 1 0 0 0 0
69
- 10 11 1 0 0 0 0
70
- 10 20 1 0 0 0 0
71
- 11 14 2 0 0 0 0
72
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73
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74
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75
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76
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77
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78
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79
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80
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81
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82
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83
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84
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85
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86
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87
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88
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89
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90
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91
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92
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93
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94
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95
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96
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97
- 27 42 1 0 0 0 0
98
- 27 43 1 0 0 0 0
99
- 27 44 1 0 0 0 0
100
- M END
101
- > <PUBCHEM_COMPOUND_CID>
102
- 11234052
103
-
104
- > <PUBCHEM_CONFORMER_RMSD>
105
- 0.8
106
-
107
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
108
- 1
109
- 54
110
- 36
111
- 64
112
- 60
113
- 57
114
- 48
115
- 63
116
- 34
117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
- 41
143
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144
- 13
145
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146
- 32
147
- 50
148
- 47
149
- 26
150
- 3
151
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152
- 39
153
- 28
154
- 5
155
- 15
156
- 11
157
- 23
158
- 14
159
- 21
160
- 2
161
- 25
162
- 29
163
- 19
164
- 33
165
- 56
166
- 10
167
- 20
168
- 37
169
- 17
170
- 6
171
- 18
172
-
173
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
174
- 32
175
- 1 -0.19
176
- 10 -0.18
177
- 11 0.06
178
- 13 -0.15
179
- 14 -0.3
180
- 15 0.69
181
- 16 0.08
182
- 17 -0.33
183
- 18 0.19
184
- 19 -0.15
185
- 2 -0.34
186
- 20 0.18
187
- 21 0.28
188
- 22 -0.15
189
- 23 0.28
190
- 24 -0.15
191
- 25 0.18
192
- 26 0.6
193
- 28 0.15
194
- 29 0.15
195
- 3 -0.23
196
- 33 0.27
197
- 36 0.15
198
- 38 0.15
199
- 4 -0.68
200
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201
- 46 0.4
202
- 5 0.51
203
- 6 0.03
204
- 7 -0.65
205
- 8 -0.66
206
- 9 -0.24
207
-
208
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
209
- 5
210
-
211
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
212
- 10
213
- 1 2 acceptor
214
- 1 4 acceptor
215
- 1 4 donor
216
- 1 6 cation
217
- 1 6 donor
218
- 3 7 8 26 cation
219
- 5 5 9 10 11 14 rings
220
- 5 6 12 13 17 19 rings
221
- 6 12 13 16 18 22 24 rings
222
- 6 5 7 8 9 15 26 rings
223
-
224
- > <PUBCHEM_HEAVY_ATOM_COUNT>
225
- 27
226
-
227
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
228
- 1
229
-
230
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
231
- 0
232
-
233
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
234
- 0
235
-
236
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
237
- 0
238
-
239
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
240
- 0
241
-
242
- > <PUBCHEM_COMPONENT_COUNT>
243
- 1
244
-
245
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
246
- 1
247
-
248
- > <PUBCHEM_CONFORMER_ID>
249
- 00AB6B0400000001
250
-
251
- > <PUBCHEM_MMFF94_ENERGY>
252
- 67.4295
253
-
254
- > <PUBCHEM_FEATURE_SELFOVERLAP>
255
- 50.958
256
-
257
- > <PUBCHEM_SHAPE_FINGERPRINT>
258
- 10299344 5 15285355115757738890
259
- 11089746 13 16702299074656083249
260
- 11315181 36 15430037656365897527
261
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262
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304
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-
307
- > <PUBCHEM_SHAPE_MULTIPOLES>
308
- 510.84
309
- 20.32
310
- 1.71
311
- 1.26
312
- 14.34
313
- 0.94
314
- -0.23
315
- -5.44
316
- 5.99
317
- 1.72
318
- 0.17
319
- -2.12
320
- -0.24
321
- 0.22
322
-
323
- > <PUBCHEM_SHAPE_SELFOVERLAP>
324
- 1131.252
325
-
326
- > <PUBCHEM_SHAPE_VOLUME>
327
- 278.1
328
-
329
- > <PUBCHEM_COORDINATE_TYPE>
330
- 2
331
- 5
332
- 10
333
-
334
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
107
- > <PUBCHEM_COMPOUND_CID>
108
- 11314340
109
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110
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111
- 0.8
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113
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114
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464
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465
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466
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467
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469
-
470
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
471
- 38
472
- 1 -0.36
473
- 12 0.29
474
- 13 -0.15
475
- 15 -0.33
476
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477
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478
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479
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480
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481
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482
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483
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484
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485
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486
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487
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488
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489
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490
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491
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492
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493
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494
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495
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496
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497
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499
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501
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502
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503
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504
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505
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506
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507
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508
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509
- 9 -0.14
510
-
511
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
512
- 6
513
-
514
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
515
- 10
516
- 1 1 acceptor
517
- 1 2 cation
518
- 1 2 donor
519
- 1 3 donor
520
- 1 4 acceptor
521
- 1 5 acceptor
522
- 5 3 4 10 12 15 rings
523
- 6 10 11 12 13 17 18 rings
524
- 6 5 14 16 19 23 24 rings
525
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526
-
527
- > <PUBCHEM_HEAVY_ATOM_COUNT>
528
- 27
529
-
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- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
531
- 1
532
-
533
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
534
- 0
535
-
536
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
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- 0
538
-
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- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
540
- 0
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-
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543
- 0
544
-
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546
- 1
547
-
548
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- 2
550
-
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- > <PUBCHEM_CONFORMER_ID>
552
- 00ACA4A400000001
553
-
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- > <PUBCHEM_MMFF94_ENERGY>
555
- 84.8165
556
-
557
- > <PUBCHEM_FEATURE_SELFOVERLAP>
558
- 50.879
559
-
560
- > <PUBCHEM_SHAPE_FINGERPRINT>
561
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-
602
- > <PUBCHEM_SHAPE_MULTIPOLES>
603
- 529.85
604
- 12.18
605
- 5.5
606
- 1.31
607
- 0.34
608
- 0.86
609
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611
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612
- 0
613
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614
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615
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616
- 3.82
617
-
618
- > <PUBCHEM_SHAPE_SELFOVERLAP>
619
- 1162.625
620
-
621
- > <PUBCHEM_SHAPE_VOLUME>
622
- 286.4
623
-
624
- > <PUBCHEM_COORDINATE_TYPE>
625
- 2
626
- 5
627
- 10
628
-
629
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- 2 22 1 0 0 0 0
49
- 3 15 2 0 0 0 0
50
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51
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52
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53
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54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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86
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87
- 23 40 1 0 0 0 0
88
- 24 25 1 0 0 0 0
89
- 24 41 1 0 0 0 0
90
- 25 42 1 0 0 0 0
91
- M END
92
- > <PUBCHEM_COMPOUND_CID>
93
- 11338033
94
-
95
- > <PUBCHEM_CONFORMER_RMSD>
96
- 0.8
97
-
98
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
99
- 1
100
- 52
101
- 36
102
- 55
103
- 50
104
- 23
105
- 14
106
- 30
107
- 51
108
- 27
109
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110
- 49
111
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112
- 32
113
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114
- 26
115
- 13
116
- 53
117
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118
- 46
119
- 2
120
- 10
121
- 44
122
- 3
123
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124
- 20
125
- 4
126
- 5
127
- 29
128
- 47
129
- 35
130
- 56
131
- 7
132
- 6
133
- 25
134
- 39
135
- 54
136
- 8
137
- 9
138
- 24
139
- 37
140
- 22
141
- 40
142
- 19
143
- 17
144
- 34
145
- 31
146
- 21
147
- 28
148
- 12
149
- 42
150
- 38
151
- 18
152
- 41
153
- 16
154
- 43
155
-
156
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
157
- 31
158
- 1 -0.18
159
- 10 0.3
160
- 13 0.27
161
- 14 0.27
162
- 15 0.71
163
- 16 -0.24
164
- 17 0.06
165
- 18 0.14
166
- 19 0.54
167
- 2 -0.18
168
- 20 0.09
169
- 21 0.18
170
- 22 0.18
171
- 23 -0.15
172
- 24 -0.15
173
- 25 -0.15
174
- 3 -0.57
175
- 35 0.36
176
- 36 0.37
177
- 37 0.27
178
- 38 0.15
179
- 39 0.37
180
- 4 -0.57
181
- 40 0.15
182
- 41 0.15
183
- 42 0.15
184
- 5 -0.9
185
- 6 -0.73
186
- 7 0.3
187
- 8 -0.49
188
- 9 -0.71
189
-
190
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
191
- 7.2
192
-
193
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
194
- 11
195
- 1 3 acceptor
196
- 1 4 acceptor
197
- 1 5 cation
198
- 1 5 donor
199
- 1 6 donor
200
- 1 7 donor
201
- 1 8 donor
202
- 1 9 acceptor
203
- 5 7 9 16 17 18 rings
204
- 6 20 21 22 23 24 25 rings
205
- 6 5 10 11 12 13 14 rings
206
-
207
- > <PUBCHEM_HEAVY_ATOM_COUNT>
208
- 25
209
-
210
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
211
- 0
212
-
213
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
214
- 0
215
-
216
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
217
- 0
218
-
219
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
220
- 0
221
-
222
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
223
- 0
224
-
225
- > <PUBCHEM_COMPONENT_COUNT>
226
- 1
227
-
228
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
229
- 11
230
-
231
- > <PUBCHEM_CONFORMER_ID>
232
- 00AD013100000001
233
-
234
- > <PUBCHEM_MMFF94_ENERGY>
235
- 43.3866
236
-
237
- > <PUBCHEM_FEATURE_SELFOVERLAP>
238
- 55.826
239
-
240
- > <PUBCHEM_SHAPE_FINGERPRINT>
241
- 10319926 262 16660651700120486803
242
- 105312 117 18411982498539240590
243
- 11370993 144 15575255615517125120
244
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245
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246
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247
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248
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249
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250
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251
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252
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253
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255
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256
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
- 22393880 68 17417795271425911121
268
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269
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270
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271
- 2838139 119 18202274801762697544
272
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274
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275
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276
- 38570 142 17988376874878471413
277
- 439807 62 12607397815299086813
278
- 445580 182 12613023939109681933
279
- 4938544 92 13479399531936755471
280
- 5104073 3 18261678065338007683
281
- 5385378 56 18340211777945881378
282
- 5486654 36 9511462268867464095
283
- 57724786 102 18194689168237678025
284
- 59755656 520 17845670229938879315
285
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286
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287
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288
- 7226269 152 18059861692442166000
289
- 7288768 16 18261118435467749779
290
- 9862886 166 12751231523839325612
291
-
292
- > <PUBCHEM_SHAPE_MULTIPOLES>
293
- 481.58
294
- 15.03
295
- 2.82
296
- 1.79
297
- 14.01
298
- 2.16
299
- 0.06
300
- -11.86
301
- -0.7
302
- -0.46
303
- 0.48
304
- -2.1
305
- -0.5
306
- -0.01
307
-
308
- > <PUBCHEM_SHAPE_SELFOVERLAP>
309
- 1014.43
310
-
311
- > <PUBCHEM_SHAPE_VOLUME>
312
- 269.8
313
-
314
- > <PUBCHEM_COORDINATE_TYPE>
315
- 2
316
- 5
317
- 10
318
-
319
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
164
- > <PUBCHEM_COMPOUND_CID>
165
- 11364421
166
-
167
- > <PUBCHEM_CONFORMER_RMSD>
168
- 1.2
169
-
170
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
171
- 2
172
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173
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174
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175
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181
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186
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187
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191
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242
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244
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245
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246
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247
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248
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249
- 17
250
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251
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252
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253
- 5
254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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265
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268
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269
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270
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271
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272
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273
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274
- 35
275
-
276
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
277
- 36
278
- 1 -0.57
279
- 10 -0.6
280
- 11 0.37
281
- 16 0.43
282
- 17 0.41
283
- 19 0.57
284
- 2 -0.57
285
- 20 0.12
286
- 21 0.3
287
- 25 0.27
288
- 26 0.27
289
- 27 0.16
290
- 28 0.3
291
- 29 0.72
292
- 3 -0.36
293
- 30 0.27
294
- 31 0.54
295
- 32 0.1
296
- 33 0.09
297
- 34 0.08
298
- 35 -0.15
299
- 36 -0.15
300
- 37 -0.15
301
- 38 0.28
302
- 4 -0.84
303
- 5 -0.48
304
- 6 -0.62
305
- 63 0.15
306
- 67 0.37
307
- 7 -0.81
308
- 71 0.4
309
- 72 0.15
310
- 73 0.15
311
- 74 0.15
312
- 8 -0.73
313
- 9 -0.62
314
-
315
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
316
- 10.8
317
-
318
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
319
- 13
320
- 1 1 acceptor
321
- 1 10 donor
322
- 1 2 acceptor
323
- 1 22 hydrophobe
324
- 1 3 acceptor
325
- 1 7 cation
326
- 1 8 donor
327
- 4 6 9 10 29 cation
328
- 5 11 12 13 14 15 rings
329
- 6 32 33 34 35 36 37 rings
330
- 6 4 5 16 17 19 20 rings
331
- 6 6 9 17 20 27 29 rings
332
- 6 7 21 23 24 25 26 rings
333
-
334
- > <PUBCHEM_HEAVY_ATOM_COUNT>
335
- 38
336
-
337
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
338
- 1
339
-
340
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
341
- 0
342
-
343
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
344
- 0
345
-
346
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
347
- 0
348
-
349
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
350
- 0
351
-
352
- > <PUBCHEM_COMPONENT_COUNT>
353
- 1
354
-
355
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
356
- 7
357
-
358
- > <PUBCHEM_CONFORMER_ID>
359
- 00AD684500000002
360
-
361
- > <PUBCHEM_MMFF94_ENERGY>
362
- 126.1052
363
-
364
- > <PUBCHEM_FEATURE_SELFOVERLAP>
365
- 66.002
366
-
367
- > <PUBCHEM_SHAPE_FINGERPRINT>
368
- 10190206 1 18191852463289416773
369
- 10940486 97 18114188561479617028
370
- 11007060 377 18335990770081813760
371
- 11756154 5 17895486911855766883
372
- 12107698 1 18272080600508416503
373
- 12645989 146 18201432644881324871
374
- 12857493 111 18413388756784772064
375
- 13811026 1 18411414046447590739
376
- 13947920 75 18114176428070574226
377
- 14040222 383 18334575758677895147
378
- 14394314 77 18263645070218236745
379
- 14931854 50 18260540091861552295
380
- 150020 25 18343592828911752446
381
- 15064986 266 18409734002072143209
382
- 15219648 12 14836408008277472124
383
- 15351339 4 18189606160200199635
384
- 15361156 5 18413389838936494029
385
- 15392192 29 18339655494166565321
386
- 15406563 185 18341602729175533162
387
- 21049683 271 18410858755213187972
388
- 21133410 171 17401146551952908411
389
- 21895439 516 18198923426915365758
390
- 23559900 14 18263359351227995873
391
- 24771750 20 18198343052227155380
392
- 249057 3 18040721363417699212
393
- 335352 9 18410290294842326933
394
- 3383291 50 18333732438293336627
395
- 395649 100 18187088386542730170
396
- 4073 2 18335700602296952760
397
- 44802255 64 16370714938448618547
398
- 49967989 163 18261409870537845230
399
- 5265222 85 18260271819418552432
400
- 5776283 40 18408044022028825930
401
- 58902169 19 17313396608773817726
402
- 6371380 46 18408599262553062267
403
- 70634741 139 18408327678875581888
404
-
405
- > <PUBCHEM_SHAPE_MULTIPOLES>
406
- 729.55
407
- 25.07
408
- 4.06
409
- 1.48
410
- 36.98
411
- 0.15
412
- 0.43
413
- 2.45
414
- 10.22
415
- -4.11
416
- -1.62
417
- 0.34
418
- 0.63
419
- 0.43
420
-
421
- > <PUBCHEM_SHAPE_SELFOVERLAP>
422
- 1558.821
423
-
424
- > <PUBCHEM_SHAPE_VOLUME>
425
- 400.9
426
-
427
- > <PUBCHEM_COORDINATE_TYPE>
428
- 2
429
- 5
430
- 10
431
-
432
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/11409972.sdf DELETED
@@ -1,387 +0,0 @@
1
- 11409972
2
- -OEChem-10052115113D
3
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5
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- -6.2526 -3.3929 0.2364 F 0 0 0 0 0 0 0 0 0 0 0 0
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15
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37
- 5.6319 -1.0168 -0.7581 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 7.5704 0.2240 -0.2841 C 0 0 0 0 0 0 0 0 0 0 0 0
39
- 8.8814 0.5216 -0.5616 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 9.4452 1.4886 0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
41
- 7.5036 1.7258 1.4034 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 11.4906 2.8191 0.7668 C 0 0 0 0 0 0 0 0 0 0 0 0
43
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- -8.4118 0.6948 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.9483 0.7686 -2.1919 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -5.4733 3.4054 -0.2765 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -5.9195 3.2930 1.4326 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.3383 3.1245 -2.0209 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -8.9833 2.8716 -1.4230 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.8224 -1.0725 -0.1318 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -6.3607 -1.0352 -1.8221 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -8.8121 4.9266 -0.1861 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -7.1408 5.2064 -0.6822 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -7.8690 6.3504 1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.4291 5.3669 1.6718 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -8.0105 4.7696 2.2346 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -3.9236 0.5130 -1.9507 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -2.7511 -3.0404 1.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.6301 0.0219 -1.5376 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -0.5090 -2.6053 0.8538 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 1.4910 -2.6203 0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 3.7625 -3.0826 1.1849 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.5449 -0.0002 -1.6143 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 6.1160 -2.5736 0.6573 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 4.8421 0.4715 -2.1067 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 9.4265 0.0282 -1.3567 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 11.2027 1.5264 -0.8753 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 6.9478 2.2115 2.1961 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 11.0133 3.8002 0.6759 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 11.5339 2.5417 1.8251 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 12.5198 2.9145 0.4067 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 1 25 1 0 0 0 0
74
- 2 25 1 0 0 0 0
75
- 3 25 1 0 0 0 0
76
- 4 27 2 0 0 0 0
77
- 5 33 1 0 0 0 0
78
- 5 34 1 0 0 0 0
79
- 6 13 1 0 0 0 0
80
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81
- 6 17 1 0 0 0 0
82
- 7 15 1 0 0 0 0
83
- 7 16 1 0 0 0 0
84
- 7 18 1 0 0 0 0
85
- 8 26 1 0 0 0 0
86
- 8 27 1 0 0 0 0
87
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88
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89
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90
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91
- 10 34 2 0 0 0 0
92
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93
- 11 36 1 0 0 0 0
94
- 11 38 1 0 0 0 0
95
- 11 64 1 0 0 0 0
96
- 12 36 1 0 0 0 0
97
- 12 37 2 0 0 0 0
98
- 13 15 1 0 0 0 0
99
- 13 39 1 0 0 0 0
100
- 13 40 1 0 0 0 0
101
- 14 16 1 0 0 0 0
102
- 14 41 1 0 0 0 0
103
- 14 42 1 0 0 0 0
104
- 15 43 1 0 0 0 0
105
- 15 44 1 0 0 0 0
106
- 16 45 1 0 0 0 0
107
- 16 46 1 0 0 0 0
108
- 17 19 1 0 0 0 0
109
- 17 47 1 0 0 0 0
110
- 17 48 1 0 0 0 0
111
- 18 20 1 0 0 0 0
112
- 18 49 1 0 0 0 0
113
- 18 50 1 0 0 0 0
114
- 19 21 2 0 0 0 0
115
- 19 22 1 0 0 0 0
116
- 20 51 1 0 0 0 0
117
- 20 52 1 0 0 0 0
118
- 20 53 1 0 0 0 0
119
- 21 23 1 0 0 0 0
120
- 21 25 1 0 0 0 0
121
- 22 24 2 0 0 0 0
122
- 22 54 1 0 0 0 0
123
- 23 26 2 0 0 0 0
124
- 23 55 1 0 0 0 0
125
- 24 26 1 0 0 0 0
126
- 24 56 1 0 0 0 0
127
- 28 29 2 0 0 0 0
128
- 28 30 1 0 0 0 0
129
- 29 31 1 0 0 0 0
130
- 29 59 1 0 0 0 0
131
- 30 32 2 0 0 0 0
132
- 30 60 1 0 0 0 0
133
- 31 33 2 0 0 0 0
134
- 31 61 1 0 0 0 0
135
- 32 33 1 0 0 0 0
136
- 32 62 1 0 0 0 0
137
- 34 35 1 0 0 0 0
138
- 35 36 2 0 0 0 0
139
- 35 63 1 0 0 0 0
140
- 37 65 1 0 0 0 0
141
- 38 66 1 0 0 0 0
142
- 38 67 1 0 0 0 0
143
- 38 68 1 0 0 0 0
144
- M END
145
- > <PUBCHEM_COMPOUND_CID>
146
- 11409972
147
-
148
- > <PUBCHEM_CONFORMER_RMSD>
149
- 1.2
150
-
151
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
152
- 1
153
- 21
154
- 32
155
- 49
156
- 14
157
- 46
158
- 60
159
- 26
160
- 43
161
- 56
162
- 38
163
- 12
164
- 40
165
- 48
166
- 52
167
- 18
168
- 31
169
- 5
170
- 44
171
- 61
172
- 20
173
- 53
174
- 10
175
- 13
176
- 9
177
- 39
178
- 64
179
- 45
180
- 30
181
- 57
182
- 42
183
- 16
184
- 23
185
- 47
186
- 24
187
- 50
188
- 34
189
- 63
190
- 37
191
- 41
192
- 54
193
- 15
194
- 59
195
- 2
196
- 29
197
- 33
198
- 27
199
- 51
200
- 22
201
- 19
202
- 11
203
- 55
204
- 17
205
- 62
206
- 8
207
- 58
208
- 25
209
- 7
210
- 36
211
- 28
212
- 6
213
- 35
214
- 4
215
- 3
216
-
217
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
218
- 49
219
- 1 -0.34
220
- 10 -0.62
221
- 11 -0.87
222
- 12 -0.62
223
- 13 0.27
224
- 14 0.27
225
- 15 0.27
226
- 16 0.27
227
- 17 0.41
228
- 18 0.27
229
- 19 -0.14
230
- 2 -0.34
231
- 21 -0.14
232
- 22 -0.15
233
- 23 -0.15
234
- 24 -0.15
235
- 25 1.16
236
- 26 0.12
237
- 27 0.69
238
- 28 0.12
239
- 29 -0.15
240
- 3 -0.34
241
- 30 -0.15
242
- 31 -0.15
243
- 32 -0.15
244
- 33 0.08
245
- 34 0.39
246
- 35 -0.15
247
- 36 0.41
248
- 37 0.47
249
- 38 0.37
250
- 4 -0.57
251
- 5 -0.17
252
- 54 0.15
253
- 55 0.15
254
- 56 0.15
255
- 57 0.37
256
- 58 0.37
257
- 59 0.15
258
- 6 -0.81
259
- 60 0.15
260
- 61 0.15
261
- 62 0.15
262
- 63 0.15
263
- 64 0.4
264
- 65 0.15
265
- 7 -0.81
266
- 8 -0.55
267
- 9 -0.55
268
-
269
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
270
- 12.2
271
-
272
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
273
- 12
274
- 1 11 cation
275
- 1 11 donor
276
- 1 4 acceptor
277
- 1 6 cation
278
- 1 7 cation
279
- 1 8 donor
280
- 1 9 donor
281
- 3 10 12 37 cation
282
- 6 10 12 34 35 36 37 rings
283
- 6 19 21 22 23 24 26 rings
284
- 6 28 29 30 31 32 33 rings
285
- 6 6 7 13 14 15 16 rings
286
-
287
- > <PUBCHEM_HEAVY_ATOM_COUNT>
288
- 38
289
-
290
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
291
- 0
292
-
293
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
294
- 0
295
-
296
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
297
- 0
298
-
299
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
300
- 0
301
-
302
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
303
- 0
304
-
305
- > <PUBCHEM_COMPONENT_COUNT>
306
- 1
307
-
308
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
309
- 9
310
-
311
- > <PUBCHEM_CONFORMER_ID>
312
- 00AE1A3400000001
313
-
314
- > <PUBCHEM_MMFF94_ENERGY>
315
- 118.2803
316
-
317
- > <PUBCHEM_FEATURE_SELFOVERLAP>
318
- 60.948
319
-
320
- > <PUBCHEM_SHAPE_FINGERPRINT>
321
- 10533779 47 15574985128216901056
322
- 10625338 131 18260267482208900932
323
- 10625338 86 18413672409361798291
324
- 10835480 77 18409446972848637775
325
- 11181472 205 18057326085220725438
326
- 11578821 258 18411699933142639836
327
- 11607047 74 9438529429779434562
328
- 12133447 93 18336278885769008838
329
- 13782708 43 8574417726127969247
330
- 14394314 77 18334296444133173780
331
- 150020 25 18202004331061703444
332
- 15530121 191 18129939096277736224
333
- 15604295 49 18341326769169139652
334
- 16728433 281 17416691237556893073
335
- 17093844 174 18333452049958792095
336
- 20982279 24 13479405012974460104
337
- 21130935 74 18260266326525789826
338
- 21585482 111 18341613698981065696
339
- 23522609 53 17315105262116419191
340
- 23569917 315 8862653634071542116
341
- 23569943 247 9581873855824285492
342
- 23576562 1 17488446645731368533
343
- 24771293 8 18186799197445794046
344
- 3711267 37 18410865360603558900
345
- 3918712 181 18196371416855267721
346
- 4073 2 18261115145244206555
347
- 437795 83 17346886619831526713
348
- 4403749 210 18411698816092550727
349
- 44280117 145 18339078323693452919
350
- 44802255 64 17489583459941447263
351
- 4516262 110 18048028581644289589
352
- 504579 68 14261344773881172366
353
- 5937810 71 17917435281301924217
354
- 6201320 82 17988373563522867185
355
- 636775 72 18411417294013156709
356
- 6475588 51 18269552754457722649
357
- 6673363 416 18273208713167831949
358
- 6691757 9 15936690453697149498
359
-
360
- > <PUBCHEM_SHAPE_MULTIPOLES>
361
- 713.6
362
- 39.31
363
- 5.13
364
- 1.34
365
- 68.71
366
- 5.31
367
- 0.18
368
- 43.98
369
- 4.3
370
- -13.23
371
- 2.65
372
- -1.05
373
- -0.1
374
- 2.83
375
-
376
- > <PUBCHEM_SHAPE_SELFOVERLAP>
377
- 1528.366
378
-
379
- > <PUBCHEM_SHAPE_VOLUME>
380
- 394.8
381
-
382
- > <PUBCHEM_COORDINATE_TYPE>
383
- 2
384
- 5
385
- 10
386
-
387
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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99
- > <PUBCHEM_COMPOUND_CID>
100
- 11427553
101
-
102
- > <PUBCHEM_CONFORMER_RMSD>
103
- 0.8
104
-
105
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
106
- 1
107
- 11
108
- 9
109
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110
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111
- 3
112
- 6
113
- 2
114
- 4
115
- 12
116
- 10
117
- 5
118
- 13
119
-
120
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
121
- 36
122
- 1 -0.57
123
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124
- 11 0.09
125
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127
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132
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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148
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149
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151
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152
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153
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154
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155
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156
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157
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158
-
159
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
160
- 5.2
161
-
162
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
163
- 9
164
- 1 1 acceptor
165
- 1 3 cation
166
- 1 3 donor
167
- 1 4 donor
168
- 1 5 acceptor
169
- 5 4 5 17 18 19 rings
170
- 6 11 12 13 14 15 16 rings
171
- 6 17 19 22 23 24 25 rings
172
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-
174
- > <PUBCHEM_HEAVY_ATOM_COUNT>
175
- 25
176
-
177
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
178
- 0
179
-
180
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
181
- 0
182
-
183
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
184
- 1
185
-
186
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
187
- 0
188
-
189
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
190
- 0
191
-
192
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193
- 1
194
-
195
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
196
- 2
197
-
198
- > <PUBCHEM_CONFORMER_ID>
199
- 00AE5EE100000001
200
-
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202
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203
-
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205
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206
-
207
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208
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262
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263
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264
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266
- 488.69
267
- 21.55
268
- 2.54
269
- 1.05
270
- 5.41
271
- 0.97
272
- 0.09
273
- 14.33
274
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275
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276
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277
- -0.81
278
- 0.01
279
- 2.62
280
-
281
- > <PUBCHEM_SHAPE_SELFOVERLAP>
282
- 1070.305
283
-
284
- > <PUBCHEM_SHAPE_VOLUME>
285
- 265.4
286
-
287
- > <PUBCHEM_COORDINATE_TYPE>
288
- 2
289
- 5
290
- 10
291
-
292
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
101
- > <PUBCHEM_COMPOUND_CID>
102
- 11485656
103
-
104
- > <PUBCHEM_CONFORMER_RMSD>
105
- 0.8
106
-
107
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
108
- 1
109
- 15
110
- 11
111
- 8
112
- 16
113
- 12
114
- 9
115
- 4
116
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117
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118
- 14
119
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120
- 13
121
- 2
122
- 3
123
- 5
124
-
125
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
126
- 40
127
- 1 -0.19
128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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148
- 3 0.3
149
- 30 0.15
150
- 31 0.15
151
- 32 0.15
152
- 33 0.15
153
- 34 0.27
154
- 35 0.15
155
- 36 0.15
156
- 37 0.37
157
- 38 0.4
158
- 39 0.4
159
- 4 -0.71
160
- 40 0.15
161
- 41 0.37
162
- 42 0.15
163
- 43 0.15
164
- 5 -0.55
165
- 6 -0.88
166
- 7 -0.55
167
-
168
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
169
- 5
170
-
171
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
172
- 10
173
- 1 2 acceptor
174
- 1 3 donor
175
- 1 5 donor
176
- 1 6 donor
177
- 1 7 donor
178
- 3 4 6 12 cation
179
- 5 3 4 8 10 12 rings
180
- 6 11 15 16 18 19 20 rings
181
- 6 21 23 24 25 26 27 rings
182
- 6 8 9 10 13 14 17 rings
183
-
184
- > <PUBCHEM_HEAVY_ATOM_COUNT>
185
- 28
186
-
187
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
188
- 0
189
-
190
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
191
- 0
192
-
193
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
194
- 0
195
-
196
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
197
- 0
198
-
199
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
200
- 0
201
-
202
- > <PUBCHEM_COMPONENT_COUNT>
203
- 1
204
-
205
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
206
- 21
207
-
208
- > <PUBCHEM_CONFORMER_ID>
209
- 00AF41D800000001
210
-
211
- > <PUBCHEM_MMFF94_ENERGY>
212
- 84.3094
213
-
214
- > <PUBCHEM_FEATURE_SELFOVERLAP>
215
- 50.887
216
-
217
- > <PUBCHEM_SHAPE_FINGERPRINT>
218
- 10 15 17967252035578906192
219
- 10066227 112 18411980282473103240
220
- 10299344 5 16630809902280731868
221
- 10319926 262 17022904592152102209
222
- 10554248 39 17846503630162138374
223
- 10835480 77 18201153369223242712
224
- 11135926 11 18202003200668302967
225
- 11315181 36 14692569927560537579
226
- 12082328 90 17561084713721996127
227
- 12236239 1 16988843869654968083
228
- 13403585 85 17240765082160454909
229
- 13533116 47 17632300030540572466
230
- 13668630 136 12031792474319756016
231
- 13911987 19 18342447120288809631
232
- 14068700 675 15769775753979190400
233
- 14598715 104 17968082127707845181
234
- 14856354 85 15339115763016406845
235
- 14933364 13 17458347437774852678
236
- 15119646 104 16845297094815603534
237
- 15183329 4 17704349966123959934
238
- 15276724 80 17988925552782877040
239
- 15419008 47 18113334215281474772
240
- 15461852 350 17968093158091066551
241
- 1577012 14 17132119039173367794
242
- 15849732 13 18187087260369469606
243
- 20157964 124 18201722852011617086
244
- 20281389 69 18334858329234807688
245
- 21033648 29 18113330925103487897
246
- 21150785 3 17346595296246483151
247
- 21792961 116 18261111821265793978
248
- 21859007 373 18040987415520310652
249
- 23081809 10 16989127543539078226
250
- 23198884 109 16989123162851634871
251
- 23522609 53 16701199567486981288
252
- 23559900 14 17988635363021532992
253
- 23576562 1 18266166400815106045
254
- 2838139 119 17988925569661591624
255
- 328310 630 18059862812911600312
256
- 397830 11 18043824288579199106
257
- 4073 2 18337677546232775674
258
- 4169191 19 18200597020323728312
259
- 504579 68 17775010115875972788
260
- 504843 32 18201718521651700111
261
- 54039377 194 16630234923247599999
262
- 58902169 19 16845573132353440060
263
- 59755656 520 18202566185561704687
264
- 6669772 16 18340211791179949879
265
- 6898599 12 17701253874935657414
266
- 9953998 17 18260840315314450987
267
-
268
- > <PUBCHEM_SHAPE_MULTIPOLES>
269
- 538.18
270
- 24.5
271
- 1.77
272
- 1.57
273
- 21.51
274
- 0.2
275
- -0.31
276
- 7.4
277
- -0.42
278
- 3.34
279
- -0.05
280
- -3.89
281
- 0.36
282
- 2.74
283
-
284
- > <PUBCHEM_SHAPE_SELFOVERLAP>
285
- 1199.316
286
-
287
- > <PUBCHEM_SHAPE_VOLUME>
288
- 287.8
289
-
290
- > <PUBCHEM_COORDINATE_TYPE>
291
- 2
292
- 5
293
- 10
294
-
295
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/11617559.sdf DELETED
@@ -1,440 +0,0 @@
1
- 11617559
2
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3
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- -2.4610 1.3850 -1.3971 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -4.3908 2.2236 1.6313 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -3.9919 -0.5207 -1.6692 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.6565 1.3600 2.0718 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -6.2024 -1.3781 -1.2568 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 4.1462 -2.2249 -1.7279 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 4.7622 -3.0660 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.8269 -1.7691 1.8547 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.5368 -2.7444 1.2150 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.1351 -3.3278 1.0584 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 7.9231 0.7714 2.4780 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.8087 -0.9841 2.4288 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -9.3451 -1.8354 0.1820 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -8.4249 -1.2352 -1.1934 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -7.7287 -2.4853 -0.0703 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 1 12 1 0 0 0 0
55
- 1 16 1 0 0 0 0
56
- 2 14 1 0 0 0 0
57
- 2 26 1 0 0 0 0
58
- 3 24 1 0 0 0 0
59
- 3 27 1 0 0 0 0
60
- 4 18 2 0 0 0 0
61
- 4 25 1 0 0 0 0
62
- 5 19 1 0 0 0 0
63
- 5 25 2 0 0 0 0
64
- 6 18 1 0 0 0 0
65
- 6 40 1 0 0 0 0
66
- 6 41 1 0 0 0 0
67
- 7 25 1 0 0 0 0
68
- 7 45 1 0 0 0 0
69
- 7 46 1 0 0 0 0
70
- 8 9 1 0 0 0 0
71
- 8 10 2 0 0 0 0
72
- 8 13 1 0 0 0 0
73
- 9 11 1 0 0 0 0
74
- 9 28 1 0 0 0 0
75
- 9 29 1 0 0 0 0
76
- 10 14 1 0 0 0 0
77
- 10 30 1 0 0 0 0
78
- 11 18 1 0 0 0 0
79
- 11 19 2 0 0 0 0
80
- 12 14 2 0 0 0 0
81
- 12 15 1 0 0 0 0
82
- 13 15 2 0 0 0 0
83
- 13 31 1 0 0 0 0
84
- 15 32 1 0 0 0 0
85
- 16 17 1 0 0 0 0
86
- 16 33 1 0 0 0 0
87
- 16 34 1 0 0 0 0
88
- 17 20 2 0 0 0 0
89
- 17 21 1 0 0 0 0
90
- 19 35 1 0 0 0 0
91
- 20 22 1 0 0 0 0
92
- 20 36 1 0 0 0 0
93
- 21 23 2 0 0 0 0
94
- 21 37 1 0 0 0 0
95
- 22 24 2 0 0 0 0
96
- 22 38 1 0 0 0 0
97
- 23 24 1 0 0 0 0
98
- 23 39 1 0 0 0 0
99
- 26 42 1 0 0 0 0
100
- 26 43 1 0 0 0 0
101
- 26 44 1 0 0 0 0
102
- 27 47 1 0 0 0 0
103
- 27 48 1 0 0 0 0
104
- 27 49 1 0 0 0 0
105
- M END
106
- > <PUBCHEM_COMPOUND_CID>
107
- 11617559
108
-
109
- > <PUBCHEM_CONFORMER_RMSD>
110
- 1
111
-
112
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
113
- 1
114
- 460
115
- 524
116
- 14
117
- 475
118
- 60
119
- 469
120
- 463
121
- 116
122
- 358
123
- 517
124
- 339
125
- 73
126
- 157
127
- 587
128
- 430
129
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130
- 7
131
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132
- 601
133
- 98
134
- 142
135
- 37
136
- 507
137
- 381
138
- 38
139
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140
- 534
141
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142
- 22
143
- 15
144
- 464
145
- 449
146
- 44
147
- 619
148
- 59
149
- 335
150
- 423
151
- 189
152
- 386
153
- 122
154
- 198
155
- 626
156
- 235
157
- 184
158
- 305
159
- 327
160
- 473
161
- 244
162
- 597
163
- 395
164
- 389
165
- 166
166
- 334
167
- 265
168
- 281
169
- 440
170
- 219
171
- 613
172
- 2
173
- 390
174
- 33
175
- 341
176
- 323
177
- 480
178
- 156
179
- 450
180
- 575
181
- 88
182
- 84
183
- 523
184
- 336
185
- 492
186
- 308
187
- 188
188
- 293
189
- 621
190
- 444
191
- 132
192
- 92
193
- 165
194
- 40
195
- 186
196
- 200
197
- 30
198
- 627
199
- 261
200
- 171
201
- 321
202
- 3
203
- 129
204
- 205
205
- 422
206
- 202
207
- 273
208
- 190
209
- 25
210
- 49
211
- 284
212
- 253
213
- 152
214
- 625
215
- 251
216
- 182
217
- 622
218
- 298
219
- 51
220
- 106
221
- 438
222
- 187
223
- 148
224
- 399
225
- 586
226
- 465
227
- 168
228
- 5
229
- 352
230
- 87
231
- 593
232
- 180
233
- 312
234
- 491
235
- 109
236
- 291
237
- 416
238
- 54
239
- 208
240
- 35
241
- 103
242
- 154
243
- 11
244
- 136
245
- 45
246
- 58
247
- 76
248
- 36
249
- 61
250
- 31
251
- 536
252
- 48
253
- 496
254
- 127
255
- 66
256
- 203
257
- 113
258
- 32
259
- 47
260
- 20
261
- 28
262
- 4
263
- 12
264
- 197
265
- 13
266
-
267
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
268
- 39
269
- 1 -0.36
270
- 10 -0.15
271
- 11 -0.14
272
- 12 0.08
273
- 13 -0.15
274
- 14 0.08
275
- 15 -0.15
276
- 16 0.42
277
- 17 -0.14
278
- 18 0.41
279
- 19 0.16
280
- 2 -0.36
281
- 20 -0.15
282
- 21 -0.15
283
- 22 -0.15
284
- 23 -0.15
285
- 24 0.08
286
- 25 0.72
287
- 26 0.28
288
- 27 0.28
289
- 3 -0.36
290
- 30 0.15
291
- 31 0.15
292
- 32 0.15
293
- 35 0.15
294
- 36 0.15
295
- 37 0.15
296
- 38 0.15
297
- 39 0.15
298
- 4 -0.62
299
- 40 0.4
300
- 41 0.4
301
- 45 0.4
302
- 46 0.4
303
- 5 -0.62
304
- 6 -0.9
305
- 7 -0.9
306
- 8 -0.14
307
- 9 0.29
308
-
309
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
310
- 7
311
-
312
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
313
- 9
314
- 1 1 acceptor
315
- 1 2 acceptor
316
- 1 3 acceptor
317
- 1 6 donor
318
- 1 7 donor
319
- 4 4 5 7 25 cation
320
- 6 17 20 21 22 23 24 rings
321
- 6 4 5 11 18 19 25 rings
322
- 6 8 10 12 13 14 15 rings
323
-
324
- > <PUBCHEM_HEAVY_ATOM_COUNT>
325
- 27
326
-
327
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
328
- 0
329
-
330
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
331
- 0
332
-
333
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
334
- 0
335
-
336
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
337
- 0
338
-
339
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
340
- 0
341
-
342
- > <PUBCHEM_COMPONENT_COUNT>
343
- 1
344
-
345
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
346
- 9
347
-
348
- > <PUBCHEM_CONFORMER_ID>
349
- 00B1451700000001
350
-
351
- > <PUBCHEM_MMFF94_ENERGY>
352
- 113.3472
353
-
354
- > <PUBCHEM_FEATURE_SELFOVERLAP>
355
- 45.675
356
-
357
- > <PUBCHEM_SHAPE_FINGERPRINT>
358
- 10 15 16774079574858268565
359
- 10533779 47 17560806473204507630
360
- 106641 1 18341890814481139536
361
- 11135926 11 18187642497669831535
362
- 11578080 2 17058636589782718130
363
- 11719270 70 18260551108584398771
364
- 11991303 11 15936705864456688435
365
- 12166972 35 14273749464260830085
366
- 12236239 1 18202009794160007173
367
- 12838862 33 18343292653600059309
368
- 13073987 5 18059296461370298165
369
- 13533116 47 18270123410014197358
370
- 13692114 37 18339077202654253675
371
- 13782708 43 16298682671542347513
372
- 13862211 1 18259989258005202085
373
- 13914758 101 16225760797146076501
374
- 14251764 18 18408324401942031812
375
- 14461889 52 17988927790144080142
376
- 14849402 71 17917429894875274433
377
- 15064981 113 13840529801707312731
378
- 15183329 4 18187092758080667087
379
- 15706992 2 15984822692416481024
380
- 15849732 13 17168141256465958044
381
- 16994733 274 16558755585308392811
382
- 190975 80 18272369789061956233
383
- 20028762 73 18412269423998670863
384
- 2026 5 16660636315526657987
385
- 20567600 234 18343862234497961648
386
- 20567600 75 15285355094008679999
387
- 21130935 74 18059300855433448831
388
- 21521721 280 15195569004707492935
389
- 221357 26 8862944992342097606
390
- 22149856 69 18059031501027923339
391
- 22224240 67 16702302356475243653
392
- 23081809 10 17895489050190564029
393
- 23522609 53 18048917115098079005
394
- 23559900 14 18339660979467492046
395
- 23569917 315 18335428945299950242
396
- 23569943 247 17697060053529583030
397
- 29717793 49 12179849402954272612
398
- 3178227 256 18334870432811435105
399
- 3383291 50 18113902653938999291
400
- 34797466 226 15769783459172091612
401
- 3663271 9 17917715664960763435
402
- 4340502 62 18272367556122048214
403
- 5104073 3 18057890147243492512
404
- 58260988 393 15913058572887065107
405
- 59682541 35 17846213388392356698
406
- 59682541 52 13479129090615151960
407
- 59755656 215 13479127991034881065
408
- 6081469 158 17240480339162285279
409
- 6328613 192 9007051370923324855
410
- 6394761 36 13623524658703869203
411
- 70251023 43 14906801981662595620
412
-
413
- > <PUBCHEM_SHAPE_MULTIPOLES>
414
- 518.12
415
- 22.32
416
- 1.93
417
- 1.32
418
- 13.51
419
- 0.6
420
- 0.22
421
- 3.91
422
- 7.72
423
- -0.02
424
- 0.09
425
- -1.44
426
- -0.01
427
- -0.61
428
-
429
- > <PUBCHEM_SHAPE_SELFOVERLAP>
430
- 1115.596
431
-
432
- > <PUBCHEM_SHAPE_VOLUME>
433
- 284.1
434
-
435
- > <PUBCHEM_COORDINATE_TYPE>
436
- 2
437
- 5
438
- 10
439
-
440
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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114
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115
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116
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117
- 0.8
118
-
119
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
120
- 4
121
- 150
122
- 145
123
- 189
124
- 385
125
- 377
126
- 234
127
- 197
128
- 167
129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
- 305
142
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143
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144
- 275
145
- 337
146
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147
- 249
148
- 384
149
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150
- 241
151
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152
- 350
153
- 190
154
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155
- 126
156
- 343
157
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158
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159
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160
- 75
161
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162
- 331
163
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164
- 363
165
- 41
166
- 128
167
- 130
168
- 202
169
- 72
170
- 311
171
- 23
172
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173
- 317
174
- 333
175
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176
- 87
177
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178
- 193
179
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180
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181
- 237
182
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183
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184
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185
- 345
186
- 374
187
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188
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189
- 98
190
- 358
191
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192
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193
- 320
194
- 8
195
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196
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197
- 397
198
- 218
199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
- 355
218
- 171
219
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220
- 160
221
- 110
222
- 357
223
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224
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225
- 328
226
- 280
227
- 183
228
- 244
229
- 312
230
- 213
231
- 141
232
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233
- 296
234
- 10
235
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236
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237
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238
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239
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240
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241
- 378
242
- 168
243
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244
- 73
245
- 336
246
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247
- 199
248
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249
- 91
250
- 155
251
- 215
252
- 42
253
- 376
254
- 302
255
- 352
256
- 140
257
- 48
258
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259
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260
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261
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262
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263
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264
- 250
265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
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282
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283
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284
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285
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286
- 18
287
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288
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289
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290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
- 34
303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
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323
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324
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325
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326
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327
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328
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329
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330
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331
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332
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333
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334
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335
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336
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337
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338
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339
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340
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341
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342
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343
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344
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345
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346
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347
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348
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349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
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364
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365
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366
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367
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368
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369
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370
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371
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372
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373
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374
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375
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376
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377
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378
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379
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380
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381
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382
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383
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384
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385
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386
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387
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388
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389
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390
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391
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392
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393
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394
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395
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396
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397
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398
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399
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400
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401
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402
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403
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404
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405
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406
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407
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408
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409
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410
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411
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412
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413
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414
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415
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416
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417
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418
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419
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420
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421
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422
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423
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424
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425
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426
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427
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428
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429
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430
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431
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432
- 33
433
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434
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435
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436
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437
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438
- 306
439
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440
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441
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442
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443
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444
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445
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446
- 122
447
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448
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449
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450
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451
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452
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453
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454
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455
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456
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457
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458
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459
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460
- 99
461
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462
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463
- 50
464
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465
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466
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467
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468
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469
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470
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471
- 1
472
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473
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474
- 31
475
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476
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477
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478
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479
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480
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481
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482
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483
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484
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485
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486
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487
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488
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489
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490
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491
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492
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493
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494
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495
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496
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497
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498
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499
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500
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501
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502
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503
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504
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505
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506
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507
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508
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509
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510
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511
- 180
512
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513
- 270
514
- 58
515
- 166
516
- 70
517
- 36
518
- 22
519
-
520
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
521
- 36
522
- 1 -0.18
523
- 10 0.26
524
- 13 0.27
525
- 14 0.27
526
- 15 -0.3
527
- 16 -0.05
528
- 17 0.14
529
- 18 0.05
530
- 19 -0.15
531
- 2 -0.18
532
- 20 0.16
533
- 21 0.08
534
- 22 0.42
535
- 23 0.41
536
- 24 -0.14
537
- 26 0.18
538
- 27 0.18
539
- 28 0.19
540
- 29 -0.15
541
- 3 -0.19
542
- 30 -0.15
543
- 4 -0.36
544
- 40 0.36
545
- 41 0.15
546
- 42 0.15
547
- 43 0.15
548
- 44 0.15
549
- 49 0.15
550
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551
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552
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553
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554
- 6 -0.9
555
- 7 -0.71
556
- 8 -0.62
557
- 9 -0.9
558
-
559
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
560
- 6.2
561
-
562
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
563
- 11
564
- 1 4 acceptor
565
- 1 6 cation
566
- 1 6 donor
567
- 1 7 acceptor
568
- 1 8 acceptor
569
- 1 9 cation
570
- 1 9 donor
571
- 5 5 7 15 16 17 rings
572
- 6 24 26 27 28 29 30 rings
573
- 6 6 10 11 12 13 14 rings
574
- 6 8 18 19 20 21 23 rings
575
-
576
- > <PUBCHEM_HEAVY_ATOM_COUNT>
577
- 30
578
-
579
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
580
- 1
581
-
582
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
583
- 0
584
-
585
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
586
- 0
587
-
588
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
589
- 0
590
-
591
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
592
- 0
593
-
594
- > <PUBCHEM_COMPONENT_COUNT>
595
- 1
596
-
597
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
598
- 2
599
-
600
- > <PUBCHEM_CONFORMER_ID>
601
- 00B1684000000004
602
-
603
- > <PUBCHEM_MMFF94_ENERGY>
604
- 82.3737
605
-
606
- > <PUBCHEM_FEATURE_SELFOVERLAP>
607
- 55.822
608
-
609
- > <PUBCHEM_SHAPE_FINGERPRINT>
610
- 100830 39 18409727358000667056
611
- 10290309 65 18336544915764182655
612
- 10670039 82 18338811099876237212
613
- 11135609 187 18191856839465633869
614
- 11434127 23 18131356272276593996
615
- 11607047 403 14977183915832518785
616
- 12107183 9 17898269642816021218
617
- 12156800 1 16194020168220539873
618
- 12596602 18 17168142360314732018
619
- 12788726 201 18261105331058923170
620
- 12978246 48 18333170561791283212
621
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622
- 13560911 43 17824541005456488572
623
- 13561361 72 18195795487568401960
624
- 13947920 24 18410287008395734465
625
- 13994607 96 18341886385905400413
626
- 14251757 5 18337392742265519848
627
- 14394314 77 18341336617613746785
628
- 15001296 14 18044096976354223316
629
- 15347590 135 17895481460983638554
630
- 15463212 79 18187642475007838530
631
- 15513586 35 17608116439559749204
632
- 15776043 110 17678446469081309434
633
- 16989378 47 17125304288350052453
634
- 16992787 43 18338790101945423997
635
- 21049683 271 17903361742693019735
636
- 21095088 737 18269830930524159045
637
- 22907989 373 18129090126912819661
638
- 22956985 138 16819685409797109339
639
- 3117164 225 18045766911368400514
640
- 469060 322 18263943178964553051
641
- 4756261 7 17983606051662571913
642
- 50150288 127 16629417839008694817
643
- 550186 7 18342465867557754910
644
- 6299153 45 18261104120764082970
645
- 6700243 42 17622204503521196302
646
- 7808743 9 18335416876720468202
647
- 9980921 221 18126318331921087644
648
- 9981440 41 18115304458697816515
649
-
650
- > <PUBCHEM_SHAPE_MULTIPOLES>
651
- 583.08
652
- 12.56
653
- 4.96
654
- 1.7
655
- 23.08
656
- 1.01
657
- -0.29
658
- -5.28
659
- 2.18
660
- -4.04
661
- -0.5
662
- -0.99
663
- -1.58
664
- 0.45
665
-
666
- > <PUBCHEM_SHAPE_SELFOVERLAP>
667
- 1248.058
668
-
669
- > <PUBCHEM_SHAPE_VOLUME>
670
- 326
671
-
672
- > <PUBCHEM_COORDINATE_TYPE>
673
- 2
674
- 5
675
- 10
676
-
677
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321
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322
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323
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367
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372
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
373
- 7
374
-
375
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
376
- 11
377
- 1 10 donor
378
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379
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380
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399
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400
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402
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405
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-
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474
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- 2
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500
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- -2.2875 -0.9404 -1.6535 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- 0.5959 -1.7911 0.5986 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- 1.9330 -2.3370 0.2466 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 2.9900 -1.5179 -0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 2.0924 -3.7034 0.2224 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 3.8590 0.8061 -0.3131 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 3.4170 2.2330 -0.1617 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 3.3395 -4.2233 -0.1061 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.3593 -3.3304 -0.3928 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 3.5537 2.8691 1.0614 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 2.8765 2.9043 -1.2462 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 3.1322 4.1860 1.1493 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 2.4850 4.2196 -1.0550 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -5.9128 1.4442 1.8562 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- -6.1204 -0.3077 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -3.8989 0.0502 2.8009 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -6.6190 -1.2247 -0.4680 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.6038 -0.1435 -1.8630 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -7.5973 0.2519 -0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- -4.6625 2.6428 -0.1953 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.3799 2.1250 -1.7236 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -6.4229 2.5579 -0.3601 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.1244 -0.2933 -2.5825 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- -1.6356 -0.7329 1.7163 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -1.8424 -1.2420 -2.5989 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 0.0770 -1.8433 -1.4026 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 1.2715 -4.3760 0.4525 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 1.8530 0.2148 -0.1223 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 4.7189 0.6291 0.3463 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 4.2265 0.6499 -1.3359 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 3.5078 -5.2937 -0.1367 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 5.3508 -3.6849 -0.6548 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 3.9718 2.3663 1.9263 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.7566 2.4294 -2.2135 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- 3.2142 4.7343 2.0820 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- 2.0543 4.7946 -1.8681 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- 1 17 2 0 0 0 0
57
- 2 8 1 0 0 0 0
58
- 2 10 1 0 0 0 0
59
- 2 31 1 0 0 0 0
60
- 3 15 1 0 0 0 0
61
- 3 17 1 0 0 0 0
62
- 3 41 1 0 0 0 0
63
- 4 19 1 0 0 0 0
64
- 4 21 1 0 0 0 0
65
- 4 43 1 0 0 0 0
66
- 5 19 1 0 0 0 0
67
- 5 24 2 0 0 0 0
68
- 6 27 2 0 0 0 0
69
- 6 28 1 0 0 0 0
70
- 7 8 1 0 0 0 0
71
- 7 9 1 0 0 0 0
72
- 7 11 1 0 0 0 0
73
- 7 12 1 0 0 0 0
74
- 8 29 1 0 0 0 0
75
- 8 30 1 0 0 0 0
76
- 9 10 2 0 0 0 0
77
- 9 13 1 0 0 0 0
78
- 10 14 1 0 0 0 0
79
- 11 32 1 0 0 0 0
80
- 11 33 1 0 0 0 0
81
- 11 34 1 0 0 0 0
82
- 12 35 1 0 0 0 0
83
- 12 36 1 0 0 0 0
84
- 12 37 1 0 0 0 0
85
- 13 16 2 0 0 0 0
86
- 13 38 1 0 0 0 0
87
- 14 15 2 0 0 0 0
88
- 14 39 1 0 0 0 0
89
- 15 16 1 0 0 0 0
90
- 16 40 1 0 0 0 0
91
- 17 18 1 0 0 0 0
92
- 18 19 2 0 0 0 0
93
- 18 20 1 0 0 0 0
94
- 20 23 2 0 0 0 0
95
- 20 42 1 0 0 0 0
96
- 21 22 1 0 0 0 0
97
- 21 44 1 0 0 0 0
98
- 21 45 1 0 0 0 0
99
- 22 25 2 0 0 0 0
100
- 22 26 1 0 0 0 0
101
- 23 24 1 0 0 0 0
102
- 23 46 1 0 0 0 0
103
- 24 47 1 0 0 0 0
104
- 25 27 1 0 0 0 0
105
- 25 48 1 0 0 0 0
106
- 26 28 2 0 0 0 0
107
- 26 49 1 0 0 0 0
108
- 27 50 1 0 0 0 0
109
- 28 51 1 0 0 0 0
110
- M END
111
- > <PUBCHEM_COMPOUND_CID>
112
- 11667893
113
-
114
- > <PUBCHEM_CONFORMER_RMSD>
115
- 0.8
116
-
117
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
118
- 1
119
- 20
120
- 45
121
- 84
122
- 42
123
- 82
124
- 81
125
- 40
126
- 36
127
- 7
128
- 43
129
- 14
130
- 37
131
- 39
132
- 30
133
- 68
134
- 62
135
- 78
136
- 32
137
- 75
138
- 69
139
- 80
140
- 67
141
- 21
142
- 51
143
- 24
144
- 66
145
- 2
146
- 26
147
- 85
148
- 28
149
- 46
150
- 60
151
- 65
152
- 12
153
- 47
154
- 44
155
- 74
156
- 6
157
- 27
158
- 73
159
- 83
160
- 25
161
- 23
162
- 56
163
- 55
164
- 3
165
- 19
166
- 70
167
- 58
168
- 63
169
- 41
170
- 76
171
- 22
172
- 17
173
- 61
174
- 29
175
- 8
176
- 34
177
- 77
178
- 16
179
- 53
180
- 79
181
- 50
182
- 18
183
- 72
184
- 5
185
- 33
186
- 54
187
- 38
188
- 49
189
- 15
190
- 31
191
- 48
192
- 52
193
- 35
194
- 64
195
- 9
196
- 71
197
- 59
198
- 11
199
- 57
200
- 13
201
- 4
202
- 10
203
-
204
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
205
- 39
206
- 1 -0.57
207
- 10 0.1
208
- 13 -0.15
209
- 14 -0.15
210
- 15 0.12
211
- 16 -0.15
212
- 17 0.54
213
- 18 0.09
214
- 19 0.41
215
- 2 -0.87
216
- 20 -0.15
217
- 21 0.51
218
- 22 -0.14
219
- 23 -0.15
220
- 24 0.16
221
- 25 -0.15
222
- 26 -0.15
223
- 27 0.16
224
- 28 0.16
225
- 3 -0.55
226
- 31 0.4
227
- 38 0.15
228
- 39 0.15
229
- 4 -0.87
230
- 40 0.15
231
- 41 0.37
232
- 42 0.15
233
- 43 0.4
234
- 46 0.15
235
- 47 0.15
236
- 48 0.15
237
- 49 0.15
238
- 5 -0.62
239
- 50 0.15
240
- 51 0.15
241
- 6 -0.62
242
- 7 0.14
243
- 8 0.37
244
- 9 -0.14
245
-
246
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
247
- 6.6
248
-
249
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
250
- 13
251
- 1 1 acceptor
252
- 1 2 cation
253
- 1 2 donor
254
- 1 3 donor
255
- 1 4 cation
256
- 1 4 donor
257
- 1 5 acceptor
258
- 1 6 acceptor
259
- 3 7 11 12 hydrophobe
260
- 5 2 7 8 9 10 rings
261
- 6 5 18 19 20 23 24 rings
262
- 6 6 22 25 26 27 28 rings
263
- 6 9 10 13 14 15 16 rings
264
-
265
- > <PUBCHEM_HEAVY_ATOM_COUNT>
266
- 28
267
-
268
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
269
- 0
270
-
271
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
272
- 0
273
-
274
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
275
- 0
276
-
277
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
278
- 0
279
-
280
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
281
- 0
282
-
283
- > <PUBCHEM_COMPONENT_COUNT>
284
- 1
285
-
286
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
287
- 7
288
-
289
- > <PUBCHEM_CONFORMER_ID>
290
- 00B209B500000001
291
-
292
- > <PUBCHEM_MMFF94_ENERGY>
293
- 113.9428
294
-
295
- > <PUBCHEM_FEATURE_SELFOVERLAP>
296
- 66.06
297
-
298
- > <PUBCHEM_SHAPE_FINGERPRINT>
299
- 10483366 6 18263098707976814644
300
- 10615611 76 17916607361846338209
301
- 10675989 125 18272091659649466600
302
- 10763959 59 18337389314839582045
303
- 10937287 8 18051412065630456852
304
- 11059048 146 17831873716963498340
305
- 11059845 2 17620450838710713056
306
- 12166972 35 18200590290035576563
307
- 12236239 1 17845648132485349283
308
- 12925494 130 18335698287959173381
309
- 13590594 115 18194968431263818874
310
- 13878862 14 18262499430398693477
311
- 13944108 23 18333736788873700276
312
- 14556957 393 17688346429086912702
313
- 14848178 96 18267867370403353936
314
- 15021287 119 18198901422895651823
315
- 151778 21 18189341349712356140
316
- 15629462 23 17540828191649723002
317
- 16988056 13 18337667521367493948
318
- 1768 85 18336838584141834697
319
- 17844677 252 18338520716889648783
320
- 1813 80 17984428438445405870
321
- 19319366 153 18200874105442396385
322
- 21033648 29 17530960246767771479
323
- 21133410 127 17968373566993541373
324
- 21365058 113 18194700171685733302
325
- 21860390 5 18342745100566460870
326
- 22122407 14 18268444442931866681
327
- 23522609 53 17702963517180857897
328
- 23559900 14 18410009893101440971
329
- 24771293 8 18200856449918870442
330
- 4015057 19 18335707083634925387
331
- 44317340 157 18411702093589355985
332
- 474 4 18338796818255448258
333
- 58902169 19 18057867071265023997
334
- 6034566 193 17756714396201903493
335
- 6086070 43 17972299738932977839
336
- 6201320 215 16106986435561243728
337
- 6823239 73 16443641124384867502
338
- 9981440 41 17979066416731111762
339
-
340
- > <PUBCHEM_SHAPE_MULTIPOLES>
341
- 545.45
342
- 13.31
343
- 6.02
344
- 1.39
345
- 19.29
346
- 4.1
347
- -0.14
348
- 3.13
349
- 0.55
350
- -13.66
351
- 0.03
352
- 1.1
353
- 0.4
354
- 0.13
355
-
356
- > <PUBCHEM_SHAPE_SELFOVERLAP>
357
- 1193.639
358
-
359
- > <PUBCHEM_SHAPE_VOLUME>
360
- 295
361
-
362
- > <PUBCHEM_COORDINATE_TYPE>
363
- 2
364
- 5
365
- 10
366
-
367
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/11712649.sdf DELETED
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- -6.9362 -0.1494 -2.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.1322 1.9066 -3.4842 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 2.4302 0.2390 -0.8979 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.6337 -2.5368 -0.0307 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 4.0286 2.0481 -1.0502 H 0 0 0 0 0 0 0 0 0 0 0 0
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72
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77
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78
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79
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80
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81
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82
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86
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88
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89
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90
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91
- 25 29 2 0 0 0 0
92
- 25 30 1 0 0 0 0
93
- 26 28 2 0 0 0 0
94
- 26 42 1 0 0 0 0
95
- 27 28 1 0 0 0 0
96
- 27 43 1 0 0 0 0
97
- 28 44 1 0 0 0 0
98
- 29 32 1 0 0 0 0
99
- 29 45 1 0 0 0 0
100
- 30 33 2 0 0 0 0
101
- 30 46 1 0 0 0 0
102
- 31 32 2 0 0 0 0
103
- 31 33 1 0 0 0 0
104
- 31 34 1 0 0 0 0
105
- 32 47 1 0 0 0 0
106
- 33 48 1 0 0 0 0
107
- M END
108
- > <PUBCHEM_COMPOUND_CID>
109
- 11712649
110
-
111
- > <PUBCHEM_CONFORMER_RMSD>
112
- 0.8
113
-
114
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
115
- 1
116
- 19
117
- 12
118
- 3
119
- 15
120
- 11
121
- 17
122
- 9
123
- 5
124
- 4
125
- 10
126
- 18
127
- 8
128
- 16
129
- 2
130
- 6
131
- 14
132
- 7
133
- 13
134
-
135
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
136
- 46
137
- 1 -0.18
138
- 11 0.09
139
- 12 0.31
140
- 13 -0.14
141
- 14 0.28
142
- 15 0.39
143
- 16 0.09
144
- 17 -0.15
145
- 18 -0.15
146
- 19 0.16
147
- 2 -0.19
148
- 20 -0.15
149
- 21 0.18
150
- 22 0.72
151
- 23 0.19
152
- 24 0.19
153
- 25 0.1
154
- 26 -0.15
155
- 27 -0.15
156
- 28 -0.15
157
- 29 -0.15
158
- 3 -0.19
159
- 30 -0.15
160
- 31 0.09
161
- 32 -0.15
162
- 33 -0.15
163
- 34 0.63
164
- 37 0.15
165
- 38 0.15
166
- 39 0.15
167
- 4 -0.65
168
- 40 0.15
169
- 41 0.4
170
- 42 0.15
171
- 43 0.15
172
- 44 0.15
173
- 45 0.15
174
- 46 0.15
175
- 47 0.15
176
- 48 0.15
177
- 49 0.5
178
- 5 -0.57
179
- 6 -0.7
180
- 7 -0.62
181
- 8 -0.62
182
- 9 -0.6
183
-
184
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
185
- 4.2
186
-
187
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
188
- 12
189
- 1 4 acceptor
190
- 1 5 acceptor
191
- 1 6 acceptor
192
- 1 7 acceptor
193
- 1 9 donor
194
- 3 4 5 34 anion
195
- 4 7 8 9 22 cation
196
- 6 10 11 17 18 20 21 rings
197
- 6 16 23 24 26 27 28 rings
198
- 6 25 29 30 31 32 33 rings
199
- 6 7 8 12 13 19 22 rings
200
- 7 6 10 11 12 13 14 15 rings
201
-
202
- > <PUBCHEM_HEAVY_ATOM_COUNT>
203
- 34
204
-
205
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
206
- 0
207
-
208
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
209
- 0
210
-
211
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
212
- 0
213
-
214
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
215
- 0
216
-
217
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
218
- 0
219
-
220
- > <PUBCHEM_COMPONENT_COUNT>
221
- 1
222
-
223
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
224
- 4
225
-
226
- > <PUBCHEM_CONFORMER_ID>
227
- 00B2B88900000001
228
-
229
- > <PUBCHEM_MMFF94_ENERGY>
230
- 127.7893
231
-
232
- > <PUBCHEM_FEATURE_SELFOVERLAP>
233
- 60.981
234
-
235
- > <PUBCHEM_SHAPE_FINGERPRINT>
236
- 10794284 68 17346056506344316073
237
- 11135609 187 18410292493238042841
238
- 11297750 10 17763463220217016107
239
- 11387372 6 12490977375332666815
240
- 11445158 3 17900579883785557201
241
- 11505856 67 17701550506536198529
242
- 117089 54 12534761933720944589
243
- 12788726 201 17414986951842194465
244
- 131258 43 16270502248820379953
245
- 13690498 29 18199174265573953023
246
- 13726171 33 17314497142657103509
247
- 13911987 19 18272088314069863271
248
- 13947920 24 18333730234378390465
249
- 14289585 56 14596874590051050717
250
- 14512766 119 17977121360010335092
251
- 14556957 393 17988359273987143077
252
- 14739800 52 16878490233654830497
253
- 14767858 380 18202279203940554598
254
- 14904525 67 17100007631183343365
255
- 14931854 50 18272654541346627372
256
- 15064981 113 17775008943339313078
257
- 15064986 96 10737555082533565557
258
- 15289351 153 18273217522462436040
259
- 15513586 35 16958203964034883324
260
- 16989378 47 16700586070284940773
261
- 16991981 162 16700066919880801880
262
- 16992787 43 18413112767013145385
263
- 16994733 274 16950838091127599405
264
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265
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266
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267
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268
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270
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271
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272
- 23569914 2 15361036576073383053
273
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274
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275
- 3388396 114 18272934899732515800
276
- 4173938 306 18340188792304689400
277
- 48014 12 17899157163379325652
278
- 5372103 7 18040987427962055725
279
- 563151 74 16008742490379452352
280
- 6036956 94 18267601275968579800
281
- 6058803 2 17698447628444440515
282
- 6371009 1 18340199688472630418
283
- 6669772 16 17772165755760263296
284
- 6677587 24 16883523755459922135
285
- 9981440 41 16660648406281199019
286
- 999808 66 10303824181036680132
287
-
288
- > <PUBCHEM_SHAPE_MULTIPOLES>
289
- 655.36
290
- 15.89
291
- 4.05
292
- 2.46
293
- 24.19
294
- 0.18
295
- -0.05
296
- -7.94
297
- 13.05
298
- 0.51
299
- -2.24
300
- -4.3
301
- -2.52
302
- -1.23
303
-
304
- > <PUBCHEM_SHAPE_SELFOVERLAP>
305
- 1466.049
306
-
307
- > <PUBCHEM_SHAPE_VOLUME>
308
- 344.9
309
-
310
- > <PUBCHEM_COORDINATE_TYPE>
311
- 2
312
- 5
313
- 10
314
-
315
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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3
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37
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38
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39
- 3.8169 -3.3661 1.3987 H 0 0 0 0 0 0 0 0 0 0 0 0
40
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41
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42
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43
- 1.9068 1.4668 -2.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 1.5804 4.5352 1.7123 H 0 0 0 0 0 0 0 0 0 0 0 0
45
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46
- -7.3488 -0.0455 0.8778 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 5.3480 -2.5106 -2.2850 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1 5 1 0 0 0 0
49
- 1 42 1 0 0 0 0
50
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51
- 2 43 1 0 0 0 0
52
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53
- 3 18 1 0 0 0 0
54
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55
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56
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57
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58
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59
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
- 13 30 1 0 0 0 0
74
- 14 17 1 0 0 0 0
75
- 14 18 2 0 0 0 0
76
- 15 16 2 0 0 0 0
77
- 15 31 1 0 0 0 0
78
- 16 32 1 0 0 0 0
79
- 17 20 1 0 0 0 0
80
- 18 33 1 0 0 0 0
81
- 19 21 1 0 0 0 0
82
- 19 34 1 0 0 0 0
83
- 19 35 1 0 0 0 0
84
- 20 22 2 0 0 0 0
85
- 20 23 1 0 0 0 0
86
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87
- 21 37 1 0 0 0 0
88
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89
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90
- 23 25 2 0 0 0 0
91
- 23 39 1 0 0 0 0
92
- 24 40 1 0 0 0 0
93
- 25 41 1 0 0 0 0
94
- M END
95
- > <PUBCHEM_COMPOUND_CID>
96
- 11717001
97
-
98
- > <PUBCHEM_CONFORMER_RMSD>
99
- 0.8
100
-
101
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
102
- 1
103
- 17
104
- 5
105
- 14
106
- 10
107
- 15
108
- 11
109
- 6
110
- 16
111
- 18
112
- 12
113
- 9
114
- 13
115
- 8
116
- 2
117
- 7
118
- 4
119
- 3
120
-
121
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
122
- 35
123
- 1 -0.34
124
- 10 0.06
125
- 11 0.3
126
- 12 0.05
127
- 13 -0.15
128
- 14 -0.05
129
- 15 -0.15
130
- 16 -0.15
131
- 17 0.23
132
- 18 -0.3
133
- 19 0.26
134
- 2 -0.68
135
- 20 0.05
136
- 21 0.28
137
- 22 -0.15
138
- 23 -0.15
139
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140
- 25 0.16
141
- 3 0.31
142
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143
- 31 0.15
144
- 32 0.15
145
- 33 0.15
146
- 38 0.15
147
- 39 0.15
148
- 4 -0.71
149
- 40 0.15
150
- 41 0.15
151
- 42 0.4
152
- 43 0.4
153
- 5 -0.51
154
- 6 -0.62
155
- 7 -0.14
156
- 8 0.14
157
- 9 0.09
158
-
159
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
160
- 4.4
161
-
162
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
163
- 10
164
- 1 1 anion
165
- 1 2 acceptor
166
- 1 2 donor
167
- 1 4 acceptor
168
- 1 5 acceptor
169
- 1 6 acceptor
170
- 5 3 4 14 17 18 rings
171
- 5 7 8 9 10 11 rings
172
- 6 6 20 22 23 24 25 rings
173
- 6 7 9 12 13 15 16 rings
174
-
175
- > <PUBCHEM_HEAVY_ATOM_COUNT>
176
- 25
177
-
178
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
179
- 0
180
-
181
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
182
- 0
183
-
184
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
185
- 1
186
-
187
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
188
- 0
189
-
190
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
191
- 0
192
-
193
- > <PUBCHEM_COMPONENT_COUNT>
194
- 1
195
-
196
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
197
- 2
198
-
199
- > <PUBCHEM_CONFORMER_ID>
200
- 00B2C98900000001
201
-
202
- > <PUBCHEM_MMFF94_ENERGY>
203
- 66.3861
204
-
205
- > <PUBCHEM_FEATURE_SELFOVERLAP>
206
- 50.828
207
-
208
- > <PUBCHEM_SHAPE_FINGERPRINT>
209
- 10165383 225 17322152203731947328
210
- 11578080 2 17679328474658087321
211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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230
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231
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232
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239
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248
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254
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260
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261
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262
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263
-
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- > <PUBCHEM_SHAPE_MULTIPOLES>
265
- 482.83
266
- 10.47
267
- 4.16
268
- 1.55
269
- 12.5
270
- 4.74
271
- 0.29
272
- -6.97
273
- 1.49
274
- -8.23
275
- 0.54
276
- 0.6
277
- 0.09
278
- -0.01
279
-
280
- > <PUBCHEM_SHAPE_SELFOVERLAP>
281
- 1070.427
282
-
283
- > <PUBCHEM_SHAPE_VOLUME>
284
- 261
285
-
286
- > <PUBCHEM_COORDINATE_TYPE>
287
- 2
288
- 5
289
- 10
290
-
291
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- -2.3750 -1.7226 -1.7296 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.6482 -0.6707 1.8295 H 0 0 0 0 0 0 0 0 0 0 0 0
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84
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85
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86
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90
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92
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96
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100
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102
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103
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104
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114
- 28 51 1 0 0 0 0
115
- 29 31 2 0 0 0 0
116
- 30 31 1 0 0 0 0
117
- 30 55 1 0 0 0 0
118
- M END
119
- > <PUBCHEM_COMPOUND_CID>
120
- 123631
121
-
122
- > <PUBCHEM_CONFORMER_RMSD>
123
- 1
124
-
125
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
126
- 1
127
- 105
128
- 171
129
- 318
130
- 150
131
- 307
132
- 104
133
- 277
134
- 2
135
- 273
136
- 180
137
- 346
138
- 192
139
- 231
140
- 232
141
- 69
142
- 84
143
- 321
144
- 311
145
- 149
146
- 256
147
- 215
148
- 214
149
- 234
150
- 41
151
- 148
152
- 260
153
- 227
154
- 92
155
- 281
156
- 217
157
- 78
158
- 109
159
- 142
160
- 337
161
- 323
162
- 54
163
- 289
164
- 255
165
- 66
166
- 288
167
- 95
168
- 128
169
- 157
170
- 100
171
- 292
172
- 333
173
- 206
174
- 126
175
- 349
176
- 336
177
- 135
178
- 59
179
- 130
180
- 240
181
- 245
182
- 140
183
- 208
184
- 151
185
- 127
186
- 244
187
- 76
188
- 155
189
- 295
190
- 230
191
- 351
192
- 110
193
- 117
194
- 38
195
- 146
196
- 264
197
- 187
198
- 326
199
- 185
200
- 114
201
- 101
202
- 269
203
- 46
204
- 194
205
- 3
206
- 331
207
- 99
208
- 62
209
- 359
210
- 352
211
- 267
212
- 222
213
- 147
214
- 210
215
- 302
216
- 238
217
- 348
218
- 116
219
- 254
220
- 23
221
- 272
222
- 261
223
- 58
224
- 113
225
- 103
226
- 6
227
- 290
228
- 360
229
- 51
230
- 257
231
- 203
232
- 253
233
- 115
234
- 134
235
- 167
236
- 233
237
- 26
238
- 280
239
- 251
240
- 4
241
- 344
242
- 39
243
- 350
244
- 285
245
- 36
246
- 106
247
- 132
248
- 24
249
- 270
250
- 27
251
- 160
252
- 310
253
- 183
254
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255
- 236
256
- 263
257
- 98
258
- 325
259
- 80
260
- 35
261
- 356
262
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263
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264
- 275
265
- 345
266
- 91
267
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268
- 341
269
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270
- 327
271
- 329
272
- 286
273
- 241
274
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275
- 205
276
- 283
277
- 31
278
- 93
279
- 63
280
- 220
281
- 271
282
- 81
283
- 71
284
- 166
285
- 55
286
- 154
287
- 258
288
- 334
289
- 64
290
- 120
291
- 119
292
- 219
293
- 169
294
- 94
295
- 14
296
- 161
297
- 312
298
- 111
299
- 57
300
- 25
301
- 121
302
- 259
303
- 60
304
- 268
305
- 278
306
- 338
307
- 175
308
- 229
309
- 195
310
- 320
311
- 182
312
- 319
313
- 300
314
- 250
315
- 162
316
- 279
317
- 21
318
- 75
319
- 123
320
- 347
321
- 156
322
- 248
323
- 164
324
- 262
325
- 328
326
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327
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328
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329
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330
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331
- 33
332
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333
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334
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335
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336
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337
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338
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339
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340
- 83
341
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342
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343
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344
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345
- 354
346
- 9
347
- 301
348
- 68
349
- 118
350
- 107
351
- 303
352
- 335
353
- 141
354
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355
- 209
356
- 358
357
- 165
358
- 18
359
- 19
360
- 207
361
- 314
362
- 22
363
- 122
364
- 85
365
- 324
366
- 298
367
- 88
368
- 212
369
- 124
370
- 296
371
- 5
372
- 56
373
- 153
374
- 282
375
- 74
376
- 200
377
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378
- 170
379
- 20
380
- 226
381
- 45
382
- 204
383
- 287
384
- 177
385
- 315
386
- 136
387
- 15
388
- 357
389
- 228
390
- 163
391
- 308
392
- 339
393
- 89
394
- 305
395
- 139
396
- 10
397
- 266
398
- 189
399
- 53
400
- 249
401
- 342
402
- 133
403
- 317
404
- 193
405
- 188
406
- 172
407
- 211
408
- 77
409
- 291
410
- 52
411
- 29
412
- 197
413
- 48
414
- 252
415
- 186
416
- 11
417
- 299
418
- 276
419
- 137
420
- 152
421
- 176
422
- 243
423
- 178
424
- 82
425
- 13
426
- 297
427
- 143
428
- 17
429
- 225
430
- 125
431
- 138
432
- 201
433
- 216
434
- 73
435
- 40
436
- 108
437
- 34
438
- 129
439
- 202
440
- 30
441
- 190
442
- 79
443
- 67
444
- 221
445
- 181
446
- 158
447
- 198
448
- 340
449
- 353
450
- 144
451
- 72
452
- 159
453
- 112
454
- 246
455
- 90
456
- 173
457
- 223
458
- 239
459
- 293
460
- 47
461
- 65
462
- 355
463
- 274
464
- 196
465
- 32
466
- 330
467
- 28
468
- 265
469
- 86
470
- 332
471
- 313
472
- 87
473
- 43
474
- 316
475
- 184
476
- 96
477
- 49
478
- 8
479
- 42
480
- 247
481
- 174
482
- 224
483
- 16
484
- 37
485
- 50
486
-
487
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
488
- 36
489
- 1 -0.18
490
- 10 0.27
491
- 11 0.27
492
- 12 0.27
493
- 14 0.28
494
- 15 0.28
495
- 16 0.28
496
- 17 0.08
497
- 19 -0.15
498
- 2 -0.19
499
- 20 0.08
500
- 21 0.31
501
- 22 -0.15
502
- 23 0.41
503
- 24 0.1
504
- 25 0.47
505
- 26 0.28
506
- 27 -0.15
507
- 28 -0.15
508
- 29 0.18
509
- 3 -0.56
510
- 30 -0.15
511
- 31 0.19
512
- 4 -0.36
513
- 46 0.15
514
- 47 0.15
515
- 48 0.4
516
- 49 0.15
517
- 5 -0.36
518
- 50 0.15
519
- 51 0.15
520
- 55 0.15
521
- 6 -0.81
522
- 7 -0.6
523
- 8 -0.62
524
- 9 -0.62
525
-
526
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
527
- 9.2
528
-
529
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
530
- 11
531
- 1 3 acceptor
532
- 1 4 acceptor
533
- 1 5 acceptor
534
- 1 6 cation
535
- 1 7 donor
536
- 3 7 9 23 cation
537
- 3 8 9 25 cation
538
- 6 17 18 19 20 21 22 rings
539
- 6 24 27 28 29 30 31 rings
540
- 6 3 6 11 12 14 15 rings
541
- 6 8 9 18 21 23 25 rings
542
-
543
- > <PUBCHEM_HEAVY_ATOM_COUNT>
544
- 31
545
-
546
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
547
- 0
548
-
549
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
550
- 0
551
-
552
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
553
- 0
554
-
555
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
556
- 0
557
-
558
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
559
- 0
560
-
561
- > <PUBCHEM_COMPONENT_COUNT>
562
- 1
563
-
564
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
565
- 3
566
-
567
- > <PUBCHEM_CONFORMER_ID>
568
- 0001E2EF00000001
569
-
570
- > <PUBCHEM_MMFF94_ENERGY>
571
- 107.6811
572
-
573
- > <PUBCHEM_FEATURE_SELFOVERLAP>
574
- 55.999
575
-
576
- > <PUBCHEM_SHAPE_FINGERPRINT>
577
- 10074138 170 16243749605734916810
578
- 10439779 11 17838322335664593000
579
- 10670039 82 18192451696772769358
580
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581
- 11513181 2 17988656227893438245
582
- 13122387 1 16753810863652328332
583
- 13140716 1 18265051504393201938
584
- 13402501 40 18335695035808385589
585
- 1361 2 18267295620525802975
586
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587
- 14114211 80 18051152550457819900
588
- 14117953 113 18413384324034786838
589
- 14289585 56 18341325591851910943
590
- 14725015 67 18262503815290997688
591
- 14784336 7 17700687639564382401
592
- 15003188 8 18051397758968228896
593
- 15439362 3 18194396921399151401
594
- 15483637 11 18121781617083273973
595
- 19930381 70 18411131459443738743
596
- 20739085 24 18336560390225050865
597
- 20764821 26 18338221700644217236
598
- 21344244 246 18123456440244663151
599
- 21641784 216 18116736040159514220
600
- 21860390 5 18272097135979824806
601
- 22113638 7 18266455597520145244
602
- 24771293 8 18131626799396952058
603
- 25265897 201 17554080957211701982
604
- 3380486 145 18050025297810658048
605
- 4573279 73 17694776725178577463
606
- 469060 322 18265346026952595761
607
- 474 4 18342457079848970803
608
- 550186 83 17678998608116905104
609
-
610
- > <PUBCHEM_SHAPE_MULTIPOLES>
611
- 595.03
612
- 10.99
613
- 6.39
614
- 1.35
615
- 8.34
616
- 4.1
617
- -0.08
618
- -3.52
619
- -3.09
620
- -4
621
- 2.39
622
- 1.38
623
- 0.76
624
- 0.16
625
-
626
- > <PUBCHEM_SHAPE_SELFOVERLAP>
627
- 1270.692
628
-
629
- > <PUBCHEM_SHAPE_VOLUME>
630
- 331.7
631
-
632
- > <PUBCHEM_COORDINATE_TYPE>
633
- 2
634
- 5
635
- 10
636
-
637
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/126565.sdf DELETED
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- -3.3816 -2.6454 -2.0433 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- -3.6036 -3.8070 0.1160 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -4.0664 -2.4672 1.1945 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -0.6522 -1.4401 1.6517 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 0.8007 4.7217 -0.6128 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 0.6418 4.4920 1.1727 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.5847 0.2301 -0.1028 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 2.3913 -3.9812 -0.3858 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -1.8553 4.3691 0.1858 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 4.8555 0.2737 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 3.0670 4.9836 0.5342 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -2.6569 -3.3464 2.7539 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -5.6497 2.4011 0.2086 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -4.3083 4.4676 0.3331 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 4.8284 -3.9802 -0.0065 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 6.0399 -1.8627 0.3606 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 1 8 1 0 0 0 0
60
- 1 10 1 0 0 0 0
61
- 2 9 1 0 0 0 0
62
- 2 42 1 0 0 0 0
63
- 3 16 1 0 0 0 0
64
- 3 50 1 0 0 0 0
65
- 4 26 2 0 0 0 0
66
- 5 8 1 0 0 0 0
67
- 5 12 1 0 0 0 0
68
- 5 18 1 0 0 0 0
69
- 6 10 1 0 0 0 0
70
- 6 13 1 0 0 0 0
71
- 6 19 1 0 0 0 0
72
- 7 24 1 0 0 0 0
73
- 7 26 1 0 0 0 0
74
- 7 49 1 0 0 0 0
75
- 8 9 1 0 0 0 0
76
- 8 15 1 0 0 0 0
77
- 9 11 1 0 0 0 0
78
- 9 16 1 0 0 0 0
79
- 10 11 1 0 0 0 0
80
- 10 34 1 0 0 0 0
81
- 11 35 1 0 0 0 0
82
- 11 36 1 0 0 0 0
83
- 12 13 2 0 0 0 0
84
- 12 14 1 0 0 0 0
85
- 13 17 1 0 0 0 0
86
- 14 20 1 0 0 0 0
87
- 14 21 2 0 0 0 0
88
- 15 37 1 0 0 0 0
89
- 15 38 1 0 0 0 0
90
- 15 39 1 0 0 0 0
91
- 16 40 1 0 0 0 0
92
- 16 41 1 0 0 0 0
93
- 17 22 2 0 0 0 0
94
- 17 23 1 0 0 0 0
95
- 18 20 1 0 0 0 0
96
- 18 25 2 0 0 0 0
97
- 19 23 1 0 0 0 0
98
- 19 27 2 0 0 0 0
99
- 20 28 2 0 0 0 0
100
- 21 22 1 0 0 0 0
101
- 21 24 1 0 0 0 0
102
- 22 26 1 0 0 0 0
103
- 23 29 2 0 0 0 0
104
- 24 43 1 0 0 0 0
105
- 24 44 1 0 0 0 0
106
- 25 30 1 0 0 0 0
107
- 25 45 1 0 0 0 0
108
- 27 32 1 0 0 0 0
109
- 27 46 1 0 0 0 0
110
- 28 31 1 0 0 0 0
111
- 28 47 1 0 0 0 0
112
- 29 33 1 0 0 0 0
113
- 29 48 1 0 0 0 0
114
- 30 31 2 0 0 0 0
115
- 30 51 1 0 0 0 0
116
- 31 52 1 0 0 0 0
117
- 32 33 2 0 0 0 0
118
- 32 53 1 0 0 0 0
119
- 33 54 1 0 0 0 0
120
- M END
121
- > <PUBCHEM_COMPOUND_CID>
122
- 126565
123
-
124
- > <PUBCHEM_CONFORMER_RMSD>
125
- 0.8
126
-
127
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
128
- 1
129
-
130
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
131
- 40
132
- 1 -0.56
133
- 10 0.54
134
- 12 -0.05
135
- 13 -0.05
136
- 14 -0.01
137
- 16 0.28
138
- 17 -0.01
139
- 18 -0.15
140
- 19 -0.15
141
- 2 -0.68
142
- 21 -0.14
143
- 22 0.09
144
- 24 0.44
145
- 25 -0.15
146
- 26 0.54
147
- 27 -0.15
148
- 28 -0.15
149
- 29 -0.15
150
- 3 -0.68
151
- 30 -0.15
152
- 31 -0.15
153
- 32 -0.15
154
- 33 -0.15
155
- 4 -0.57
156
- 42 0.4
157
- 45 0.15
158
- 46 0.15
159
- 47 0.15
160
- 48 0.15
161
- 49 0.37
162
- 5 -0.04
163
- 50 0.4
164
- 51 0.15
165
- 52 0.15
166
- 53 0.15
167
- 54 0.15
168
- 6 -0.04
169
- 7 -0.73
170
- 8 0.54
171
- 9 0.28
172
-
173
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
174
- 2
175
-
176
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
177
- 17
178
- 1 1 acceptor
179
- 1 2 acceptor
180
- 1 2 donor
181
- 1 3 acceptor
182
- 1 3 donor
183
- 1 4 acceptor
184
- 1 5 cation
185
- 1 6 cation
186
- 1 7 donor
187
- 5 1 8 9 10 11 rings
188
- 5 5 12 14 18 20 rings
189
- 5 6 13 17 19 23 rings
190
- 5 7 21 22 24 26 rings
191
- 6 12 13 14 17 21 22 rings
192
- 6 18 20 25 28 30 31 rings
193
- 6 19 23 27 29 32 33 rings
194
- 7 1 5 6 8 10 12 13 rings
195
-
196
- > <PUBCHEM_HEAVY_ATOM_COUNT>
197
- 33
198
-
199
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
200
- 3
201
-
202
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
203
- 0
204
-
205
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
206
- 0
207
-
208
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
209
- 0
210
-
211
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
212
- 0
213
-
214
- > <PUBCHEM_COMPONENT_COUNT>
215
- 1
216
-
217
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
218
- 2
219
-
220
- > <PUBCHEM_CONFORMER_ID>
221
- 0001EE6500000001
222
-
223
- > <PUBCHEM_MMFF94_ENERGY>
224
- 148.26
225
-
226
- > <PUBCHEM_FEATURE_SELFOVERLAP>
227
- 88.047
228
-
229
- > <PUBCHEM_SHAPE_FINGERPRINT>
230
- 10006869 2 18269282429595024027
231
- 10190108 129 17686375300066776769
232
- 10906281 52 18054244136900506484
233
- 10967382 1 18052536569335409276
234
- 1100329 8 18339359643602200300
235
- 11227688 84 17836363027234512902
236
- 11513181 2 18131348644102888094
237
- 11534866 41 17246145950871798953
238
- 11578080 2 17202174452454512506
239
- 11607047 403 16192209354453831041
240
- 12422481 6 18267889292596525811
241
- 12553582 1 18195232322691931356
242
- 12788726 201 18195508502100807049
243
- 13140716 1 18411140225055134936
244
- 13402501 40 18051693248238213492
245
- 14020679 6 18188217498188110707
246
- 14223421 5 18265899248752103140
247
- 14466204 15 17906732505603501697
248
- 14725015 67 17617649965443764754
249
- 14790565 3 17980204089133529044
250
- 14955137 171 18194975032174910933
251
- 15420108 30 17266650661128360965
252
- 15439362 3 18410566258701770324
253
- 15927050 60 18342454893963746908
254
- 16112460 7 18271819977572217385
255
- 19319366 153 17750806432911252322
256
- 19591789 44 17691967059992319820
257
- 20028762 73 18129372727561281135
258
- 20642791 178 18047209465717327132
259
- 20739085 24 17470741364682252745
260
- 21197605 99 18341343253870170067
261
- 21796203 349 17835279716333965416
262
- 22113638 7 18197491822944446948
263
- 23558518 356 18261675973166272089
264
- 23559900 14 18341322332535987920
265
- 283562 15 17766274654010685881
266
- 3178227 256 18122075208732413385
267
- 335352 9 18196650700986584140
268
- 3383291 50 17470728806320030530
269
- 34934 24 17620748393580040997
270
- 350125 39 18412263921981722293
271
- 392239 28 17618508683608339291
272
- 6004065 56 18197202664667122805
273
- 70251023 43 18198325429084673135
274
- 9709674 26 18410852195974141917
275
- 9981440 41 17979617250270989800
276
-
277
- > <PUBCHEM_SHAPE_MULTIPOLES>
278
- 640.7
279
- 8.06
280
- 6.21
281
- 1.02
282
- 2.84
283
- 1.59
284
- 0.11
285
- 0.51
286
- 0.48
287
- -0.82
288
- 1.54
289
- -0.68
290
- -1.08
291
- 0.72
292
-
293
- > <PUBCHEM_SHAPE_SELFOVERLAP>
294
- 1501.603
295
-
296
- > <PUBCHEM_SHAPE_VOLUME>
297
- 321.7
298
-
299
- > <PUBCHEM_COORDINATE_TYPE>
300
- 2
301
- 5
302
- 10
303
-
304
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/151194.sdf DELETED
@@ -1,300 +0,0 @@
1
- 151194
2
- -OEChem-10052115113D
3
-
4
- 40 43 0 0 0 0 0 0 0999 V2000
5
- 6.4826 -3.0002 -0.5588 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6
- 2.1996 0.9390 0.5350 N 0 0 0 0 0 0 0 0 0 0 0 0
7
- -1.1473 -0.3861 0.2273 N 0 0 0 0 0 0 0 0 0 0 0 0
8
- 0.1971 -0.3006 0.4088 N 0 0 0 0 0 0 0 0 0 0 0 0
9
- -4.5517 -3.5610 0.1546 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- -1.2768 2.0001 -0.1033 C 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.1106 2.0884 0.0847 C 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.8543 0.7378 -0.0210 C 0 0 0 0 0 0 0 0 0 0 0 0
13
- -3.3218 0.5294 -0.2042 C 0 0 0 0 0 0 0 0 0 0 0 0
14
- 0.7985 0.9068 0.3378 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.0187 3.1647 -0.3620 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.7557 -0.9162 -0.0775 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- 0.7433 3.3409 0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -1.3808 4.4039 -0.4321 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- -0.0024 4.4918 -0.2453 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 3.2164 0.0049 0.2745 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -4.1182 -1.4055 1.1596 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.7807 -1.7141 -1.2017 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 4.3640 -0.0252 1.0715 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 3.0852 -0.9004 -0.7820 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -4.5083 -2.7335 1.2227 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -4.1858 -3.0284 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 5.3730 -0.9532 0.8137 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 4.0941 -1.8285 -1.0396 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.2380 -1.8549 -0.2420 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -3.6268 0.8976 -1.1928 H 0 0 0 0 0 0 0 0 0 0 0 0
31
- -3.8747 1.1235 0.5355 H 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.0944 3.1390 -0.5134 H 0 0 0 0 0 0 0 0 0 0 0 0
33
- 1.8159 3.4553 0.1435 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 2.4945 1.6899 1.1533 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- -1.9591 5.3012 -0.6330 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- 0.4919 5.4574 -0.3021 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -4.1025 -0.7918 2.0530 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -3.4974 -1.3454 -2.1809 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 4.4822 0.6709 1.8984 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.2099 -0.8920 -1.4262 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- -4.8052 -3.1809 2.1657 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- -4.2272 -3.7094 -1.8765 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 6.2586 -0.9624 1.4439 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 3.9766 -2.5235 -1.8671 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 1 25 1 0 0 0 0
46
- 2 10 1 0 0 0 0
47
- 2 16 1 0 0 0 0
48
- 2 30 1 0 0 0 0
49
- 3 4 1 0 0 0 0
50
- 3 8 2 0 0 0 0
51
- 4 10 2 0 0 0 0
52
- 5 21 2 0 0 0 0
53
- 5 22 1 0 0 0 0
54
- 6 7 1 0 0 0 0
55
- 6 8 1 0 0 0 0
56
- 6 11 2 0 0 0 0
57
- 7 10 1 0 0 0 0
58
- 7 13 2 0 0 0 0
59
- 8 9 1 0 0 0 0
60
- 9 12 1 0 0 0 0
61
- 9 26 1 0 0 0 0
62
- 9 27 1 0 0 0 0
63
- 11 14 1 0 0 0 0
64
- 11 28 1 0 0 0 0
65
- 12 17 2 0 0 0 0
66
- 12 18 1 0 0 0 0
67
- 13 15 1 0 0 0 0
68
- 13 29 1 0 0 0 0
69
- 14 15 2 0 0 0 0
70
- 14 31 1 0 0 0 0
71
- 15 32 1 0 0 0 0
72
- 16 19 2 0 0 0 0
73
- 16 20 1 0 0 0 0
74
- 17 21 1 0 0 0 0
75
- 17 33 1 0 0 0 0
76
- 18 22 2 0 0 0 0
77
- 18 34 1 0 0 0 0
78
- 19 23 1 0 0 0 0
79
- 19 35 1 0 0 0 0
80
- 20 24 2 0 0 0 0
81
- 20 36 1 0 0 0 0
82
- 21 37 1 0 0 0 0
83
- 22 38 1 0 0 0 0
84
- 23 25 2 0 0 0 0
85
- 23 39 1 0 0 0 0
86
- 24 25 1 0 0 0 0
87
- 24 40 1 0 0 0 0
88
- M END
89
- > <PUBCHEM_COMPOUND_CID>
90
- 151194
91
-
92
- > <PUBCHEM_CONFORMER_RMSD>
93
- 0.8
94
-
95
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
96
- 1
97
- 33
98
- 31
99
- 28
100
- 6
101
- 27
102
- 20
103
- 21
104
- 9
105
- 15
106
- 22
107
- 16
108
- 25
109
- 18
110
- 13
111
- 29
112
- 26
113
- 2
114
- 17
115
- 11
116
- 24
117
- 12
118
- 32
119
- 30
120
- 14
121
- 3
122
- 19
123
- 23
124
- 8
125
- 10
126
- 4
127
- 7
128
- 5
129
-
130
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
131
- 36
132
- 1 -0.18
133
- 10 0.41
134
- 11 -0.15
135
- 12 -0.14
136
- 13 -0.15
137
- 14 -0.15
138
- 15 -0.15
139
- 16 0.1
140
- 17 -0.15
141
- 18 -0.15
142
- 19 -0.15
143
- 2 -0.6
144
- 20 -0.15
145
- 21 0.16
146
- 22 0.16
147
- 23 -0.15
148
- 24 -0.15
149
- 25 0.18
150
- 28 0.15
151
- 29 0.15
152
- 3 -0.31
153
- 30 0.4
154
- 31 0.15
155
- 32 0.15
156
- 33 0.15
157
- 34 0.15
158
- 35 0.15
159
- 36 0.15
160
- 37 0.15
161
- 38 0.15
162
- 39 0.15
163
- 4 -0.31
164
- 40 0.15
165
- 5 -0.62
166
- 8 0.17
167
- 9 0.29
168
-
169
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
170
- 4
171
-
172
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
173
- 8
174
- 1 2 donor
175
- 1 3 acceptor
176
- 1 5 acceptor
177
- 3 2 4 10 cation
178
- 6 16 19 20 23 24 25 rings
179
- 6 3 4 6 7 8 10 rings
180
- 6 5 12 17 18 21 22 rings
181
- 6 6 7 11 13 14 15 rings
182
-
183
- > <PUBCHEM_HEAVY_ATOM_COUNT>
184
- 25
185
-
186
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
187
- 0
188
-
189
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
190
- 0
191
-
192
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
193
- 0
194
-
195
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
196
- 0
197
-
198
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
199
- 0
200
-
201
- > <PUBCHEM_COMPONENT_COUNT>
202
- 1
203
-
204
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
205
- 2
206
-
207
- > <PUBCHEM_CONFORMER_ID>
208
- 00024E9A00000001
209
-
210
- > <PUBCHEM_MMFF94_ENERGY>
211
- 90.6708
212
-
213
- > <PUBCHEM_FEATURE_SELFOVERLAP>
214
- 40.624
215
-
216
- > <PUBCHEM_SHAPE_FINGERPRINT>
217
- 10254770 206 16388733399591773770
218
- 10411042 1 18409731793868258659
219
- 11056379 131 18265616472796051156
220
- 11809386 21 18191020106726561050
221
- 12107183 9 18341066194077557787
222
- 12363563 72 18335989752132197187
223
- 12403259 226 18342731906405951584
224
- 12422481 6 17489593350576253414
225
- 12788726 201 18261398845155686874
226
- 13140716 1 18411138060972646337
227
- 13690498 29 18270413689742404638
228
- 13782708 43 18131349662527620702
229
- 138480 1 15384152432993348029
230
- 13899415 180 18337663217440595487
231
- 13955234 65 17691692603208851865
232
- 14844126 61 18264492784549368555
233
- 14863182 85 17904761433727346444
234
- 14866123 147 18339646612485687113
235
- 14950920 106 16200425913952814090
236
- 15042514 8 18338239262992376033
237
- 15230672 131 17544763331408236006
238
- 15250474 111 17899408698028466714
239
- 17492 89 18122906697215592723
240
- 17539 30 18337665309216788933
241
- 17859628 70 17832710449827884865
242
- 1813 80 18270131222021248855
243
- 18927931 339 18339083683448121366
244
- 19141452 34 18272092647860416665
245
- 19246450 95 10878053886977471262
246
- 19427546 20 18262243201392969428
247
- 20101258 96 18409736144617466681
248
- 20505436 4 17245559867527922000
249
- 21065201 7 18195236729629025232
250
- 21307412 95 18339916027109724535
251
- 21796203 349 17976855225485342938
252
- 22122407 14 15769766931842363161
253
- 22849339 104 17980213993258951428
254
- 22950370 63 18410301344927762611
255
- 23557571 272 18198623233621462260
256
- 23559900 14 17982724174716980392
257
- 3103668 31 18188762848384190893
258
- 3421961 26 18195245744222339705
259
- 4073 2 18196932172438362970
260
- 44062 13 18196091037089286662
261
- 4409770 3 18191023396587074805
262
- 463206 1 18260831548263423875
263
- 5104073 3 18201432516348583586
264
- 5309563 4 18410575119213468395
265
- 59755656 520 17832138329771854868
266
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267
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268
- 6673363 416 18339938086917046068
269
- 6700243 42 17770256832456215772
270
- 7399639 24 18128517414899947496
271
- 7970288 3 18338515347474445955
272
-
273
- > <PUBCHEM_SHAPE_MULTIPOLES>
274
- 496.43
275
- 12.41
276
- 5.65
277
- 1.03
278
- 14.61
279
- 4.54
280
- 0.03
281
- -17.73
282
- 0.05
283
- -5.11
284
- -0.93
285
- -0.18
286
- -0.59
287
- 1.23
288
-
289
- > <PUBCHEM_SHAPE_SELFOVERLAP>
290
- 1091.822
291
-
292
- > <PUBCHEM_SHAPE_VOLUME>
293
- 265.9
294
-
295
- > <PUBCHEM_COORDINATE_TYPE>
296
- 2
297
- 5
298
- 10
299
-
300
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
137
- > <PUBCHEM_COMPOUND_CID>
138
- 153999
139
-
140
- > <PUBCHEM_CONFORMER_RMSD>
141
- 0.8
142
-
143
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
144
- 1
145
- 17
146
- 2
147
- 14
148
- 13
149
- 7
150
- 3
151
- 6
152
- 15
153
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154
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155
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156
- 12
157
- 9
158
- 11
159
- 5
160
- 8
161
- 18
162
-
163
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
164
- 43
165
- 1 -0.56
166
- 10 0.26
167
- 11 -0.05
168
- 12 -0.15
169
- 14 0.06
170
- 15 0.27
171
- 16 -0.05
172
- 17 -0.3
173
- 18 0.06
174
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175
- 2 -0.57
176
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177
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178
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179
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182
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184
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204
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205
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206
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207
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208
-
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- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
210
- 3.4
211
-
212
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
213
- 12
214
- 1 1 acceptor
215
- 1 2 acceptor
216
- 1 3 acceptor
217
- 1 4 cation
218
- 1 5 cation
219
- 1 6 cation
220
- 1 7 donor
221
- 5 4 11 12 13 17 rings
222
- 5 5 16 20 21 23 rings
223
- 5 7 14 18 24 26 rings
224
- 6 12 13 25 27 30 31 rings
225
- 6 20 21 28 29 34 35 rings
226
-
227
- > <PUBCHEM_HEAVY_ATOM_COUNT>
228
- 35
229
-
230
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
231
- 1
232
-
233
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
234
- 0
235
-
236
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
237
- 0
238
-
239
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
240
- 0
241
-
242
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
243
- 0
244
-
245
- > <PUBCHEM_COMPONENT_COUNT>
246
- 1
247
-
248
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
249
- 3
250
-
251
- > <PUBCHEM_CONFORMER_ID>
252
- 0002598F00000001
253
-
254
- > <PUBCHEM_MMFF94_ENERGY>
255
- 81.8301
256
-
257
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258
- 61.075
259
-
260
- > <PUBCHEM_SHAPE_FINGERPRINT>
261
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262
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281
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282
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285
- 682.75
286
- 7.89
287
- 7.75
288
- 1.83
289
- 2.57
290
- 6.35
291
- 0.17
292
- -2.14
293
- 1.93
294
- -4.17
295
- -4.92
296
- -0.73
297
- 1.07
298
- 1.67
299
-
300
- > <PUBCHEM_SHAPE_SELFOVERLAP>
301
- 1525.635
302
-
303
- > <PUBCHEM_SHAPE_VOLUME>
304
- 364.5
305
-
306
- > <PUBCHEM_COORDINATE_TYPE>
307
- 2
308
- 5
309
- 10
310
-
311
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69
- 4 18 1 0 0 0 0
70
- 5 27 2 0 0 0 0
71
- 6 11 1 0 0 0 0
72
- 6 12 1 0 0 0 0
73
- 6 13 1 0 0 0 0
74
- 7 19 1 0 0 0 0
75
- 7 27 1 0 0 0 0
76
- 7 51 1 0 0 0 0
77
- 8 24 1 0 0 0 0
78
- 8 25 1 0 0 0 0
79
- 8 52 1 0 0 0 0
80
- 9 22 1 0 0 0 0
81
- 9 26 2 0 0 0 0
82
- 10 24 2 0 0 0 0
83
- 10 26 1 0 0 0 0
84
- 11 14 1 0 0 0 0
85
- 11 35 1 0 0 0 0
86
- 11 36 1 0 0 0 0
87
- 12 15 1 0 0 0 0
88
- 12 37 1 0 0 0 0
89
- 12 38 1 0 0 0 0
90
- 13 16 1 0 0 0 0
91
- 13 39 1 0 0 0 0
92
- 13 40 1 0 0 0 0
93
- 14 17 1 0 0 0 0
94
- 14 41 1 0 0 0 0
95
- 14 42 1 0 0 0 0
96
- 15 43 1 0 0 0 0
97
- 15 44 1 0 0 0 0
98
- 16 45 1 0 0 0 0
99
- 16 46 1 0 0 0 0
100
- 17 47 1 0 0 0 0
101
- 17 48 1 0 0 0 0
102
- 18 19 2 0 0 0 0
103
- 18 21 1 0 0 0 0
104
- 19 23 1 0 0 0 0
105
- 20 22 1 0 0 0 0
106
- 20 23 2 0 0 0 0
107
- 20 24 1 0 0 0 0
108
- 21 22 2 0 0 0 0
109
- 21 49 1 0 0 0 0
110
- 23 50 1 0 0 0 0
111
- 25 28 2 0 0 0 0
112
- 25 29 1 0 0 0 0
113
- 26 53 1 0 0 0 0
114
- 27 32 1 0 0 0 0
115
- 28 30 1 0 0 0 0
116
- 28 54 1 0 0 0 0
117
- 29 31 2 0 0 0 0
118
- 29 55 1 0 0 0 0
119
- 30 33 2 0 0 0 0
120
- 31 33 1 0 0 0 0
121
- 31 56 1 0 0 0 0
122
- 32 34 2 0 0 0 0
123
- 32 57 1 0 0 0 0
124
- 34 58 1 0 0 0 0
125
- 34 59 1 0 0 0 0
126
- M END
127
- > <PUBCHEM_COMPOUND_CID>
128
- 156414
129
-
130
- > <PUBCHEM_CONFORMER_RMSD>
131
- 1.2
132
-
133
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
134
- 2
135
- 20
136
- 52
137
- 50
138
- 8
139
- 16
140
- 38
141
- 40
142
- 35
143
- 23
144
- 31
145
- 25
146
- 43
147
- 32
148
- 19
149
- 49
150
- 17
151
- 44
152
- 46
153
- 10
154
- 27
155
- 45
156
- 22
157
- 21
158
- 39
159
- 41
160
- 29
161
- 1
162
- 12
163
- 37
164
- 14
165
- 18
166
- 42
167
- 9
168
- 3
169
- 51
170
- 48
171
- 36
172
- 28
173
- 6
174
- 47
175
- 15
176
- 11
177
- 26
178
- 13
179
- 34
180
- 5
181
- 24
182
- 4
183
- 30
184
- 7
185
- 33
186
-
187
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
188
- 43
189
- 1 -0.18
190
- 10 -0.62
191
- 11 0.27
192
- 12 0.27
193
- 13 0.27
194
- 15 0.28
195
- 16 0.28
196
- 17 0.28
197
- 18 0.08
198
- 19 0.12
199
- 2 -0.19
200
- 21 -0.15
201
- 22 0.31
202
- 23 -0.15
203
- 24 0.41
204
- 25 0.1
205
- 26 0.47
206
- 27 0.62
207
- 28 -0.15
208
- 29 -0.15
209
- 3 -0.56
210
- 30 0.18
211
- 31 -0.15
212
- 32 -0.14
213
- 33 0.19
214
- 34 -0.3
215
- 4 -0.36
216
- 49 0.15
217
- 5 -0.57
218
- 50 0.15
219
- 51 0.37
220
- 52 0.4
221
- 53 0.15
222
- 54 0.15
223
- 55 0.15
224
- 56 0.15
225
- 57 0.15
226
- 58 0.15
227
- 59 0.15
228
- 6 -0.81
229
- 7 -0.55
230
- 8 -0.6
231
- 9 -0.62
232
-
233
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
234
- 11.2
235
-
236
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
237
- 13
238
- 1 3 acceptor
239
- 1 34 hydrophobe
240
- 1 4 acceptor
241
- 1 5 acceptor
242
- 1 6 cation
243
- 1 7 donor
244
- 1 8 donor
245
- 3 8 10 24 cation
246
- 3 9 10 26 cation
247
- 6 18 19 20 21 22 23 rings
248
- 6 25 28 29 30 31 33 rings
249
- 6 3 6 12 13 15 16 rings
250
- 6 9 10 20 22 24 26 rings
251
-
252
- > <PUBCHEM_HEAVY_ATOM_COUNT>
253
- 34
254
-
255
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
256
- 0
257
-
258
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
259
- 0
260
-
261
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
262
- 0
263
-
264
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
265
- 0
266
-
267
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
268
- 0
269
-
270
- > <PUBCHEM_COMPONENT_COUNT>
271
- 1
272
-
273
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
274
- 6
275
-
276
- > <PUBCHEM_CONFORMER_ID>
277
- 000262FE00000002
278
-
279
- > <PUBCHEM_MMFF94_ENERGY>
280
- 108.6302
281
-
282
- > <PUBCHEM_FEATURE_SELFOVERLAP>
283
- 66.143
284
-
285
- > <PUBCHEM_SHAPE_FINGERPRINT>
286
- 10483366 6 18410015420666029720
287
- 10816530 90 18187640341074146368
288
- 11135609 99 15123499346016701556
289
- 11297750 10 17537744439353549906
290
- 11456790 92 12179850502756382822
291
- 12788726 201 18335144133918491586
292
- 13383668 90 17561081380832721277
293
- 13540713 4 18120371214447705299
294
- 13690498 29 18191593162295502963
295
- 13911987 19 18334295336042108979
296
- 14068700 675 17489587848496261504
297
- 15198563 99 18340495444016075484
298
- 15510800 12 14692575454661202206
299
- 1577012 14 17095239237820320930
300
- 16992727 255 18113624469254896148
301
- 16994733 274 15574711409033157092
302
- 2026 5 15051730876624515869
303
- 20642791 239 18261396675896425400
304
- 21756936 100 15357699708306399371
305
- 21814621 53 15358262567564042761
306
- 21987483 16 10518542321914461175
307
- 22224240 67 10809351026931459401
308
- 23389318 12 15913329122548460842
309
- 23559900 14 18269557298632387912
310
- 23576562 1 18268141136187477687
311
- 4353968 344 18198914618000458622
312
- 4561138 5 17603861175584421048
313
- 4616759 239 11530487701578364421
314
- 5104073 3 9150635503019179599
315
- 563151 248 10375861949537543180
316
- 57527452 28 16128654145898468695
317
- 5776283 40 18260545632680418689
318
- 9689198 14 15864072048525510230
319
-
320
- > <PUBCHEM_SHAPE_MULTIPOLES>
321
- 651.79
322
- 25.82
323
- 4.16
324
- 2.26
325
- 30.2
326
- 5.73
327
- -1.63
328
- -2.9
329
- -28.64
330
- 0.36
331
- 2.41
332
- -1.72
333
- -0.67
334
- 0.22
335
-
336
- > <PUBCHEM_SHAPE_SELFOVERLAP>
337
- 1387.264
338
-
339
- > <PUBCHEM_SHAPE_VOLUME>
340
- 362.8
341
-
342
- > <PUBCHEM_COORDINATE_TYPE>
343
- 2
344
- 5
345
- 10
346
-
347
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/156422.sdf DELETED
@@ -1,372 +0,0 @@
1
- 156422
2
- -OEChem-10052115113D
3
-
4
- 76 80 0 0 0 0 0 0 0999 V2000
5
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6
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7
- -1.1154 2.0334 -0.3521 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 7.3030 0.7849 0.1578 N 0 0 0 0 0 0 0 0 0 0 0 0
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- -4.9244 0.0668 0.1542 N 0 0 0 0 0 0 0 0 0 0 0 0
10
- -5.9934 0.8445 0.3956 N 0 0 0 0 0 0 0 0 0 0 0 0
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- -2.5238 0.1628 -0.2503 N 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.2767 -0.1295 -0.6579 N 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.3539 3.2357 0.6374 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 7.0262 1.1569 1.5522 C 0 0 0 0 0 0 0 0 0 0 0 0
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- 8.6773 0.2797 0.0347 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -5.4775 2.0766 0.3990 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -5.0818 -1.3180 0.0774 C 0 0 0 0 0 0 0 0 0 0 0 0
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34
- -5.5748 -2.0258 1.1737 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- 1.4598 1.2940 -1.4786 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- 4.3947 -1.5246 -0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 1.7035 -2.0701 0.0993 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- -4.9016 -3.3780 -1.1718 C 0 0 0 0 0 0 0 0 0 0 0 0
39
- -5.7311 -3.4096 1.0972 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- -5.3945 -4.0859 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0
41
- 4.0236 -2.7269 0.2151 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 2.6805 -2.9991 0.4581 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- -5.5633 -5.5653 -0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 5.9866 1.4729 1.6825 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- 7.6751 1.9866 1.8619 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- 9.3964 1.0739 0.2740 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- 8.8707 -0.0581 -0.9899 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 7.5566 1.7123 -1.7053 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- 7.5410 2.8415 -0.3492 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- 7.1251 0.2520 3.5110 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- 6.5779 -0.8624 2.2518 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- 8.2433 -1.7479 0.7180 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 9.9225 -1.2372 0.9368 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -7.0115 5.1024 -0.3737 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -6.6911 3.7541 -1.4835 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -5.3458 4.6359 -0.7486 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -4.9124 4.4369 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.9656 3.4215 2.8041 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.5966 4.9126 2.0755 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -8.0058 2.2567 1.7418 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -8.3004 2.3912 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -8.4657 3.8168 1.0398 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -3.4352 2.9429 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 5.4737 2.9610 -1.6918 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 5.0589 2.3663 -0.0776 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -2.5168 -0.8503 -0.3132 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 3.0730 2.4994 -2.2088 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -4.3693 -1.4596 -1.9645 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -5.8376 -1.5154 2.0972 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 0.7341 2.0270 -1.8156 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -0.5588 -1.0886 -0.4877 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 5.4519 -1.3492 -0.5691 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 0.6758 -2.3371 0.3254 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- -4.6366 -3.8935 -2.0912 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- -6.1136 -3.9504 1.9588 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 4.7838 -3.4507 0.4940 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 2.3933 -3.9346 0.9295 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -4.6465 -6.0666 0.1681 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- -6.3921 -5.9044 0.4729 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- -5.7907 -5.8808 -1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 1 14 1 0 0 0 0
82
- 1 15 1 0 0 0 0
83
- 2 20 1 0 0 0 0
84
- 2 23 1 0 0 0 0
85
- 3 28 2 0 0 0 0
86
- 4 10 1 0 0 0 0
87
- 4 11 1 0 0 0 0
88
- 4 13 1 0 0 0 0
89
- 5 6 1 0 0 0 0
90
- 5 21 1 0 0 0 0
91
- 5 22 1 0 0 0 0
92
- 6 12 2 0 0 0 0
93
- 7 21 1 0 0 0 0
94
- 7 28 1 0 0 0 0
95
- 7 62 1 0 0 0 0
96
- 8 26 1 0 0 0 0
97
- 8 28 1 0 0 0 0
98
- 8 67 1 0 0 0 0
99
- 9 12 1 0 0 0 0
100
- 9 16 1 0 0 0 0
101
- 9 17 1 0 0 0 0
102
- 9 18 1 0 0 0 0
103
- 10 14 1 0 0 0 0
104
- 10 40 1 0 0 0 0
105
- 10 41 1 0 0 0 0
106
- 11 15 1 0 0 0 0
107
- 11 42 1 0 0 0 0
108
- 11 43 1 0 0 0 0
109
- 12 19 1 0 0 0 0
110
- 13 20 1 0 0 0 0
111
- 13 44 1 0 0 0 0
112
- 13 45 1 0 0 0 0
113
- 14 46 1 0 0 0 0
114
- 14 47 1 0 0 0 0
115
- 15 48 1 0 0 0 0
116
- 15 49 1 0 0 0 0
117
- 16 50 1 0 0 0 0
118
- 16 51 1 0 0 0 0
119
- 16 52 1 0 0 0 0
120
- 17 53 1 0 0 0 0
121
- 17 54 1 0 0 0 0
122
- 17 55 1 0 0 0 0
123
- 18 56 1 0 0 0 0
124
- 18 57 1 0 0 0 0
125
- 18 58 1 0 0 0 0
126
- 19 21 2 0 0 0 0
127
- 19 59 1 0 0 0 0
128
- 20 60 1 0 0 0 0
129
- 20 61 1 0 0 0 0
130
- 22 29 2 0 0 0 0
131
- 22 30 1 0 0 0 0
132
- 23 24 1 0 0 0 0
133
- 23 27 2 0 0 0 0
134
- 24 25 1 0 0 0 0
135
- 24 32 2 0 0 0 0
136
- 25 26 1 0 0 0 0
137
- 25 33 2 0 0 0 0
138
- 26 31 2 0 0 0 0
139
- 27 31 1 0 0 0 0
140
- 27 63 1 0 0 0 0
141
- 29 34 1 0 0 0 0
142
- 29 64 1 0 0 0 0
143
- 30 35 2 0 0 0 0
144
- 30 65 1 0 0 0 0
145
- 31 66 1 0 0 0 0
146
- 32 37 1 0 0 0 0
147
- 32 68 1 0 0 0 0
148
- 33 38 1 0 0 0 0
149
- 33 69 1 0 0 0 0
150
- 34 36 2 0 0 0 0
151
- 34 70 1 0 0 0 0
152
- 35 36 1 0 0 0 0
153
- 35 71 1 0 0 0 0
154
- 36 39 1 0 0 0 0
155
- 37 38 2 0 0 0 0
156
- 37 72 1 0 0 0 0
157
- 38 73 1 0 0 0 0
158
- 39 74 1 0 0 0 0
159
- 39 75 1 0 0 0 0
160
- 39 76 1 0 0 0 0
161
- M END
162
- > <PUBCHEM_COMPOUND_CID>
163
- 156422
164
-
165
- > <PUBCHEM_CONFORMER_RMSD>
166
- 1.2
167
-
168
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
169
- 2
170
- 42
171
- 41
172
- 30
173
- 10
174
- 40
175
- 21
176
- 9
177
- 32
178
- 6
179
- 35
180
- 37
181
- 14
182
- 19
183
- 43
184
- 24
185
- 8
186
- 13
187
- 31
188
- 17
189
- 5
190
- 29
191
- 44
192
- 38
193
- 18
194
- 11
195
- 20
196
- 26
197
- 39
198
- 1
199
- 27
200
- 23
201
- 25
202
- 3
203
- 15
204
- 22
205
- 16
206
- 33
207
- 34
208
- 7
209
- 36
210
- 12
211
- 4
212
- 28
213
-
214
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
215
- 47
216
- 1 -0.56
217
- 10 0.27
218
- 11 0.27
219
- 12 0.11
220
- 13 0.27
221
- 14 0.28
222
- 15 0.28
223
- 19 -0.15
224
- 2 -0.36
225
- 20 0.28
226
- 21 -0.09
227
- 22 -0.02
228
- 23 0.08
229
- 26 0.12
230
- 27 -0.15
231
- 28 0.69
232
- 29 -0.15
233
- 3 -0.57
234
- 30 -0.15
235
- 31 -0.15
236
- 32 -0.15
237
- 33 -0.15
238
- 34 -0.15
239
- 35 -0.15
240
- 36 -0.14
241
- 37 -0.15
242
- 38 -0.15
243
- 39 0.14
244
- 4 -0.81
245
- 5 0.59
246
- 59 0.15
247
- 6 -0.71
248
- 62 0.37
249
- 63 0.15
250
- 64 0.15
251
- 65 0.15
252
- 66 0.15
253
- 67 0.37
254
- 68 0.15
255
- 69 0.15
256
- 7 -0.49
257
- 70 0.15
258
- 71 0.15
259
- 72 0.15
260
- 73 0.15
261
- 8 -0.55
262
- 9 0.18
263
-
264
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
265
- 11.2
266
-
267
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
268
- 13
269
- 1 1 acceptor
270
- 1 2 acceptor
271
- 1 3 acceptor
272
- 1 4 cation
273
- 1 6 acceptor
274
- 1 7 donor
275
- 1 8 donor
276
- 4 9 16 17 18 hydrophobe
277
- 5 5 6 12 19 21 rings
278
- 6 1 4 10 11 14 15 rings
279
- 6 22 29 30 34 35 36 rings
280
- 6 23 24 25 26 27 31 rings
281
- 6 24 25 32 33 37 38 rings
282
-
283
- > <PUBCHEM_HEAVY_ATOM_COUNT>
284
- 39
285
-
286
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
287
- 0
288
-
289
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
290
- 0
291
-
292
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
293
- 0
294
-
295
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
296
- 0
297
-
298
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
299
- 0
300
-
301
- > <PUBCHEM_COMPONENT_COUNT>
302
- 1
303
-
304
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
305
- 7
306
-
307
- > <PUBCHEM_CONFORMER_ID>
308
- 0002630600000002
309
-
310
- > <PUBCHEM_MMFF94_ENERGY>
311
- 135.9886
312
-
313
- > <PUBCHEM_FEATURE_SELFOVERLAP>
314
- 66.049
315
-
316
- > <PUBCHEM_SHAPE_FINGERPRINT>
317
- 11135926 11 18334290942311365631
318
- 12107183 9 18119250567518330707
319
- 12373685 5 18334850602578313415
320
- 13782708 43 16515674555633003446
321
- 13947934 56 18335701625147742623
322
- 14294032 229 18271527602226770622
323
- 15064981 113 11675149419668035715
324
- 15250474 111 18407478864911256559
325
- 15400415 2 18194973946392476933
326
- 1577012 14 18113908182279236316
327
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328
- 21130935 74 18410011057617313350
329
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330
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331
- 23522609 53 17823726176782432876
332
- 24771293 8 18333732429813489508
333
- 3504750 166 18187077352006882309
334
- 4073 2 18187660119033852129
335
- 4093350 32 17774440470047275750
336
- 4403749 210 18131344220054762871
337
- 4616759 239 18131070420411379449
338
- 4625314 4 18341050710341082030
339
- 4874694 18 18340764854354850335
340
- 5104073 3 18335706009491778227
341
- 5265222 85 18341334371877879993
342
- 68570916 9 18334577966712830884
343
- 99344 41 18408324371734731942
344
-
345
- > <PUBCHEM_SHAPE_MULTIPOLES>
346
- 760.09
347
- 28.36
348
- 5.68
349
- 1.6
350
- 30.29
351
- 3.48
352
- -0.55
353
- -7.36
354
- -11.86
355
- -17.92
356
- -0.6
357
- 2.42
358
- -0.49
359
- -3.02
360
-
361
- > <PUBCHEM_SHAPE_SELFOVERLAP>
362
- 1639.247
363
-
364
- > <PUBCHEM_SHAPE_VOLUME>
365
- 417.8
366
-
367
- > <PUBCHEM_COORDINATE_TYPE>
368
- 2
369
- 5
370
- 10
371
-
372
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- 10.2243 -0.3748 1.6859 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 10.1450 -2.7808 2.2815 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 1 35 1 0 0 0 0
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96
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100
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101
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102
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104
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105
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106
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107
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108
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109
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110
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111
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112
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113
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114
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115
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116
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117
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118
- 20 25 1 0 0 0 0
119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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133
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135
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137
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138
- 35 37 2 0 0 0 0
139
- 36 37 1 0 0 0 0
140
- 36 66 1 0 0 0 0
141
- 37 67 1 0 0 0 0
142
- M END
143
- > <PUBCHEM_COMPOUND_CID>
144
- 16007391
145
-
146
- > <PUBCHEM_CONFORMER_RMSD>
147
- 1.6
148
-
149
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
150
- 1
151
- 68
152
- 12
153
- 17
154
- 103
155
- 77
156
- 24
157
- 101
158
- 65
159
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160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
- 59
220
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221
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222
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223
- 100
224
- 47
225
- 80
226
- 9
227
- 11
228
- 63
229
- 41
230
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231
- 52
232
- 28
233
- 53
234
- 105
235
- 2
236
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237
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238
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239
- 5
240
- 76
241
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242
- 40
243
- 4
244
- 13
245
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246
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247
- 81
248
- 36
249
- 6
250
- 37
251
- 7
252
- 10
253
- 18
254
- 14
255
-
256
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
257
- 47
258
- 1 -0.19
259
- 10 -0.71
260
- 11 -0.55
261
- 12 0.27
262
- 14 0.27
263
- 15 0.27
264
- 16 0.28
265
- 17 0.28
266
- 19 0.08
267
- 2 -0.36
268
- 21 0.31
269
- 22 -0.15
270
- 23 -0.15
271
- 24 -0.15
272
- 25 0.41
273
- 26 -0.33
274
- 27 0.37
275
- 28 0.24
276
- 29 -0.15
277
- 3 -0.68
278
- 30 0.47
279
- 31 0.57
280
- 32 0.12
281
- 33 -0.15
282
- 34 -0.15
283
- 35 0.19
284
- 36 -0.15
285
- 37 -0.15
286
- 4 -0.57
287
- 5 -0.81
288
- 53 0.15
289
- 54 0.15
290
- 55 0.15
291
- 56 0.4
292
- 57 0.4
293
- 6 -0.58
294
- 60 0.15
295
- 61 0.27
296
- 62 0.15
297
- 63 0.37
298
- 64 0.15
299
- 65 0.15
300
- 66 0.15
301
- 67 0.15
302
- 7 -0.62
303
- 8 0.3
304
- 9 -0.62
305
-
306
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
307
- 14
308
-
309
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
310
- 15
311
- 1 11 donor
312
- 1 2 acceptor
313
- 1 3 acceptor
314
- 1 3 donor
315
- 1 4 acceptor
316
- 1 5 cation
317
- 1 6 donor
318
- 1 8 donor
319
- 3 6 10 27 cation
320
- 3 6 9 25 cation
321
- 3 7 9 30 cation
322
- 5 8 10 26 27 29 rings
323
- 6 19 20 21 22 23 24 rings
324
- 6 32 33 34 35 36 37 rings
325
- 6 7 9 20 21 25 30 rings
326
-
327
- > <PUBCHEM_HEAVY_ATOM_COUNT>
328
- 37
329
-
330
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
331
- 0
332
-
333
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
334
- 0
335
-
336
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
337
- 0
338
-
339
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
340
- 0
341
-
342
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
343
- 0
344
-
345
- > <PUBCHEM_COMPONENT_COUNT>
346
- 1
347
-
348
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
349
- 22
350
-
351
- > <PUBCHEM_CONFORMER_ID>
352
- 00F440DF00000001
353
-
354
- > <PUBCHEM_MMFF94_ENERGY>
355
- 109.8045
356
-
357
- > <PUBCHEM_FEATURE_SELFOVERLAP>
358
- 76.614
359
-
360
- > <PUBCHEM_SHAPE_FINGERPRINT>
361
- 10254770 206 18202561791361677294
362
- 11409948 41 18040712529313867914
363
- 11966995 16 16515684412973896306
364
- 12013929 112 14273736231308711730
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372
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373
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374
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375
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376
- 21133410 58 17095529522334001690
377
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378
- 3986486 107 15574711378899782039
379
- 3991529 128 8934999295913175455
380
- 437795 160 17275106111592988929
381
- 474113 269 18260829272462727078
382
- 5874358 3 18344144778293495822
383
- 6081469 158 17967534597092581613
384
- 6201320 221 18187357680623223170
385
- 9555976 147 17841439133940341360
386
- 9962374 69 17346597534468140021
387
-
388
- > <PUBCHEM_SHAPE_MULTIPOLES>
389
- 701.69
390
- 43.12
391
- 3.76
392
- 2.37
393
- 49.99
394
- 0.2
395
- 1.46
396
- -51.27
397
- 1.69
398
- -5.73
399
- -2.16
400
- 1.02
401
- 0.27
402
- -6.65
403
-
404
- > <PUBCHEM_SHAPE_SELFOVERLAP>
405
- 1497.774
406
-
407
- > <PUBCHEM_SHAPE_VOLUME>
408
- 390
409
-
410
- > <PUBCHEM_COORDINATE_TYPE>
411
- 2
412
- 5
413
- 10
414
-
415
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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170
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172
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173
- M END
174
- > <PUBCHEM_COMPOUND_CID>
175
- 16038120
176
-
177
- > <PUBCHEM_CONFORMER_RMSD>
178
- 1.2
179
-
180
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
181
- 1
182
- 58
183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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196
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201
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202
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203
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204
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205
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206
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207
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208
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209
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
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251
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252
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253
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254
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255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
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267
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268
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269
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270
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271
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272
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273
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274
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275
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276
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277
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278
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279
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280
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281
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282
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283
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284
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285
- 18
286
- 8
287
- 105
288
- 35
289
- 2
290
- 22
291
- 29
292
- 80
293
-
294
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
295
- 48
296
- 1 -0.18
297
- 10 -0.62
298
- 11 -0.62
299
- 12 -0.6
300
- 13 0.27
301
- 16 0.37
302
- 17 0.37
303
- 18 0.27
304
- 19 0.27
305
- 2 1.2
306
- 20 0.27
307
- 21 0.27
308
- 22 0.1
309
- 23 0.27
310
- 24 -0.15
311
- 25 -0.15
312
- 26 0.08
313
- 27 -0.15
314
- 28 0.1
315
- 29 0.72
316
- 3 -0.36
317
- 30 0.28
318
- 31 0.11
319
- 32 -0.01
320
- 33 0.1
321
- 36 0.41
322
- 37 -0.15
323
- 38 -0.15
324
- 39 0.18
325
- 4 -0.65
326
- 40 0.16
327
- 41 -0.15
328
- 42 -0.15
329
- 5 -0.65
330
- 6 -0.81
331
- 63 0.15
332
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333
- 65 0.15
334
- 66 0.4
335
- 7 -0.84
336
- 77 0.4
337
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338
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339
- 8 -0.81
340
- 80 0.15
341
- 81 0.15
342
- 82 0.15
343
- 9 -0.6
344
-
345
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
346
- 11.4
347
-
348
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
349
- 15
350
- 1 12 donor
351
- 1 3 acceptor
352
- 1 4 acceptor
353
- 1 5 acceptor
354
- 1 6 cation
355
- 1 7 cation
356
- 1 8 cation
357
- 1 9 donor
358
- 3 31 34 35 hydrophobe
359
- 4 9 10 11 29 cation
360
- 6 10 11 29 36 39 40 rings
361
- 6 22 24 25 26 27 28 rings
362
- 6 32 33 37 38 41 42 rings
363
- 6 6 8 18 19 20 21 rings
364
- 6 7 13 14 15 16 17 rings
365
-
366
- > <PUBCHEM_HEAVY_ATOM_COUNT>
367
- 42
368
-
369
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
370
- 0
371
-
372
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
373
- 0
374
-
375
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
376
- 0
377
-
378
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
379
- 0
380
-
381
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
382
- 0
383
-
384
- > <PUBCHEM_COMPONENT_COUNT>
385
- 1
386
-
387
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
388
- 9
389
-
390
- > <PUBCHEM_CONFORMER_ID>
391
- 00F4B8E800000001
392
-
393
- > <PUBCHEM_MMFF94_ENERGY>
394
- 144.7755
395
-
396
- > <PUBCHEM_FEATURE_SELFOVERLAP>
397
- 76.142
398
-
399
- > <PUBCHEM_SHAPE_FINGERPRINT>
400
- 10050765 1 18335417912340940869
401
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402
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403
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404
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405
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406
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408
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409
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411
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414
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415
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416
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417
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418
- 17492 89 18267303128181643724
419
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420
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421
- 20028762 73 18409730690847958992
422
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423
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424
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425
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426
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427
- 57676310 108 17702684172413474830
428
- 9831232 110 18268710511423133855
429
-
430
- > <PUBCHEM_SHAPE_MULTIPOLES>
431
- 817.58
432
- 25.59
433
- 6.78
434
- 1.88
435
- 73.6
436
- 1.88
437
- -0.27
438
- -20.71
439
- 4.56
440
- -9.19
441
- 0.15
442
- -3.14
443
- -2.31
444
- 0.94
445
-
446
- > <PUBCHEM_SHAPE_SELFOVERLAP>
447
- 1716.169
448
-
449
- > <PUBCHEM_SHAPE_VOLUME>
450
- 464.6
451
-
452
- > <PUBCHEM_COORDINATE_TYPE>
453
- 2
454
- 5
455
- 10
456
-
457
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/16722836.sdf DELETED
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29
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31
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32
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33
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34
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35
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38
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40
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41
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42
- -6.8684 0.7197 -0.3406 H 0 0 0 0 0 0 0 0 0 0 0 0
43
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44
- -3.8277 -0.6128 1.4509 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -4.5275 -0.5448 -0.1939 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.8045 -1.2590 0.4921 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -7.6064 -0.7631 2.1808 H 0 0 0 0 0 0 0 0 0 0 0 0
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51
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52
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53
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- -0.9295 1.8781 1.9364 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.2752 -4.8816 2.6133 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 6.3493 -1.9793 0.2170 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 7.5949 -0.7357 0.1834 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- 1 3 2 0 0 0 0
79
- 1 4 2 0 0 0 0
80
- 1 6 1 0 0 0 0
81
- 1 21 1 0 0 0 0
82
- 2 16 1 0 0 0 0
83
- 2 22 1 0 0 0 0
84
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85
- 5 12 1 0 0 0 0
86
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87
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88
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89
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90
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91
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92
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93
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95
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96
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97
- 10 35 2 0 0 0 0
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100
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110
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124
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128
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130
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132
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133
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135
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136
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138
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- 36 70 1 0 0 0 0
151
- 37 71 1 0 0 0 0
152
- 37 72 1 0 0 0 0
153
- 37 73 1 0 0 0 0
154
- M END
155
- > <PUBCHEM_COMPOUND_CID>
156
- 16722836
157
-
158
- > <PUBCHEM_CONFORMER_RMSD>
159
- 1.2
160
-
161
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
162
- 1
163
- 77
164
- 139
165
- 5
166
- 60
167
- 54
168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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183
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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197
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198
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199
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200
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201
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202
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203
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204
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205
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206
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207
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208
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210
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211
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212
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213
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214
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215
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216
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217
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218
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219
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220
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221
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222
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223
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224
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225
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226
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227
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228
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229
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230
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231
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232
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233
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234
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235
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236
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237
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238
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239
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240
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241
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242
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243
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244
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245
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246
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247
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248
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249
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250
- 145
251
- 23
252
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253
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254
- 40
255
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256
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257
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258
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259
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260
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261
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262
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263
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264
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265
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266
- 58
267
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268
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269
- 2
270
- 14
271
- 80
272
- 20
273
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274
- 128
275
- 83
276
- 36
277
- 68
278
- 142
279
- 13
280
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281
- 65
282
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283
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284
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285
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286
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287
- 27
288
- 19
289
- 151
290
- 7
291
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292
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293
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294
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
- 55
307
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308
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309
- 117
310
- 150
311
- 8
312
- 17
313
- 61
314
- 9
315
- 89
316
- 26
317
-
318
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
319
- 44
320
- 1 1.45
321
- 10 -0.62
322
- 11 0.27
323
- 12 0.27
324
- 15 0.27
325
- 16 0.28
326
- 17 0.36
327
- 2 -0.36
328
- 21 -0.01
329
- 22 0.08
330
- 23 -0.15
331
- 24 -0.15
332
- 25 0.1
333
- 26 -0.15
334
- 27 -0.15
335
- 28 -0.15
336
- 29 -0.15
337
- 3 -0.65
338
- 30 0.1
339
- 31 -0.15
340
- 32 -0.15
341
- 33 0.41
342
- 34 -0.14
343
- 35 0.72
344
- 36 0.16
345
- 37 0.14
346
- 4 -0.65
347
- 5 -0.81
348
- 50 0.42
349
- 6 -0.91
350
- 60 0.15
351
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352
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353
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354
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355
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356
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357
- 67 0.15
358
- 68 0.4
359
- 69 0.4
360
- 7 -0.6
361
- 70 0.15
362
- 8 -0.6
363
- 9 -0.62
364
-
365
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
366
- 12
367
-
368
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
369
- 13
370
- 1 2 acceptor
371
- 1 3 acceptor
372
- 1 4 acceptor
373
- 1 5 cation
374
- 1 6 donor
375
- 1 7 donor
376
- 1 8 donor
377
- 4 17 18 19 20 hydrophobe
378
- 4 8 9 10 35 cation
379
- 5 5 11 12 13 14 rings
380
- 6 21 23 24 25 28 29 rings
381
- 6 22 26 27 30 31 32 rings
382
- 6 9 10 33 34 35 36 rings
383
-
384
- > <PUBCHEM_HEAVY_ATOM_COUNT>
385
- 37
386
-
387
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
388
- 0
389
-
390
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
391
- 0
392
-
393
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
394
- 0
395
-
396
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
397
- 0
398
-
399
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
400
- 0
401
-
402
- > <PUBCHEM_COMPONENT_COUNT>
403
- 1
404
-
405
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
406
- 9
407
-
408
- > <PUBCHEM_CONFORMER_ID>
409
- 00FF2B9400000001
410
-
411
- > <PUBCHEM_MMFF94_ENERGY>
412
- 116.2951
413
-
414
- > <PUBCHEM_FEATURE_SELFOVERLAP>
415
- 65.989
416
-
417
- > <PUBCHEM_SHAPE_FINGERPRINT>
418
- 10006869 2 18338791200575531203
419
- 10010297 198 18198335165965573591
420
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421
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422
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423
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424
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425
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426
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427
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428
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429
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430
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431
- 15274700 242 18115006598848464664
432
- 15297060 5 16988847176927875279
433
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434
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435
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436
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437
- 19319366 153 18408320003847814136
438
- 20028762 73 18411143511200962928
439
- 21133410 62 18040983047464522167
440
- 469060 322 17386291987020564436
441
- 563151 248 18060137669380546564
442
- 581034 39 17346593054890869927
443
-
444
- > <PUBCHEM_SHAPE_MULTIPOLES>
445
- 717.8
446
- 13.18
447
- 5.52
448
- 2.85
449
- 6.41
450
- 1.19
451
- 4.42
452
- 1.63
453
- -7.31
454
- -1.02
455
- -0.21
456
- 1.76
457
- -3.58
458
- -2.67
459
-
460
- > <PUBCHEM_SHAPE_SELFOVERLAP>
461
- 1507.391
462
-
463
- > <PUBCHEM_SHAPE_VOLUME>
464
- 407.2
465
-
466
- > <PUBCHEM_COORDINATE_TYPE>
467
- 2
468
- 5
469
- 10
470
-
471
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/16725726.sdf DELETED
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- 2.6874 3.3099 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 2.2291 1.7137 1.6590 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -5.1021 -4.5957 -1.2700 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -5.6902 -3.0442 -1.8968 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -6.7669 -4.1186 -0.9774 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -7.2947 -2.2552 0.6928 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -5.9935 -1.4520 1.5569 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -6.2318 -1.1198 -0.1691 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -4.6577 3.3152 -1.3955 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- -3.6981 1.9103 -1.1965 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- -6.3369 -4.3316 1.3508 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1 16 1 0 0 0 0
64
- 1 17 1 0 0 0 0
65
- 2 8 1 0 0 0 0
66
- 2 9 1 0 0 0 0
67
- 3 28 1 0 0 0 0
68
- 3 58 1 0 0 0 0
69
- 4 13 1 0 0 0 0
70
- 4 15 1 0 0 0 0
71
- 4 43 1 0 0 0 0
72
- 5 18 1 0 0 0 0
73
- 5 20 1 0 0 0 0
74
- 5 21 1 0 0 0 0
75
- 6 19 1 0 0 0 0
76
- 6 20 2 0 0 0 0
77
- 7 22 1 0 0 0 0
78
- 7 23 2 0 0 0 0
79
- 8 24 2 0 0 0 0
80
- 9 26 2 0 0 0 0
81
- 10 26 1 0 0 0 0
82
- 10 56 1 0 0 0 0
83
- 10 57 1 0 0 0 0
84
- 11 12 1 0 0 0 0
85
- 11 13 1 0 0 0 0
86
- 11 16 1 0 0 0 0
87
- 11 32 1 0 0 0 0
88
- 12 14 1 0 0 0 0
89
- 12 33 1 0 0 0 0
90
- 12 34 1 0 0 0 0
91
- 13 35 1 0 0 0 0
92
- 13 36 1 0 0 0 0
93
- 14 15 1 0 0 0 0
94
- 14 37 1 0 0 0 0
95
- 14 38 1 0 0 0 0
96
- 15 39 1 0 0 0 0
97
- 15 40 1 0 0 0 0
98
- 16 41 1 0 0 0 0
99
- 16 42 1 0 0 0 0
100
- 17 18 1 0 0 0 0
101
- 17 22 2 0 0 0 0
102
- 18 19 2 0 0 0 0
103
- 19 23 1 0 0 0 0
104
- 20 24 1 0 0 0 0
105
- 21 25 1 0 0 0 0
106
- 21 44 1 0 0 0 0
107
- 21 45 1 0 0 0 0
108
- 22 46 1 0 0 0 0
109
- 23 27 1 0 0 0 0
110
- 24 26 1 0 0 0 0
111
- 25 47 1 0 0 0 0
112
- 25 48 1 0 0 0 0
113
- 25 49 1 0 0 0 0
114
- 27 29 3 0 0 0 0
115
- 28 29 1 0 0 0 0
116
- 28 30 1 0 0 0 0
117
- 28 31 1 0 0 0 0
118
- 30 50 1 0 0 0 0
119
- 30 51 1 0 0 0 0
120
- 30 52 1 0 0 0 0
121
- 31 53 1 0 0 0 0
122
- 31 54 1 0 0 0 0
123
- 31 55 1 0 0 0 0
124
- M END
125
- > <PUBCHEM_COMPOUND_CID>
126
- 16725726
127
-
128
- > <PUBCHEM_CONFORMER_RMSD>
129
- 0.8
130
-
131
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
132
- 1
133
- 82
134
- 88
135
- 50
136
- 35
137
- 49
138
- 92
139
- 47
140
- 65
141
- 68
142
- 55
143
- 94
144
- 67
145
- 74
146
- 28
147
- 80
148
- 23
149
- 38
150
- 20
151
- 93
152
- 17
153
- 96
154
- 85
155
- 12
156
- 44
157
- 90
158
- 37
159
- 79
160
- 73
161
- 11
162
- 9
163
- 69
164
- 78
165
- 29
166
- 57
167
- 71
168
- 30
169
- 64
170
- 52
171
- 89
172
- 42
173
- 102
174
- 10
175
- 81
176
- 77
177
- 95
178
- 40
179
- 59
180
- 14
181
- 104
182
- 72
183
- 87
184
- 100
185
- 51
186
- 106
187
- 45
188
- 105
189
- 33
190
- 62
191
- 48
192
- 97
193
- 46
194
- 103
195
- 26
196
- 4
197
- 75
198
- 63
199
- 8
200
- 25
201
- 19
202
- 91
203
- 61
204
- 21
205
- 34
206
- 31
207
- 107
208
- 36
209
- 39
210
- 2
211
- 58
212
- 13
213
- 98
214
- 18
215
- 41
216
- 101
217
- 43
218
- 53
219
- 6
220
- 32
221
- 27
222
- 7
223
- 22
224
- 60
225
- 3
226
- 56
227
- 66
228
- 76
229
- 84
230
- 83
231
- 5
232
- 16
233
- 70
234
- 99
235
- 15
236
- 24
237
- 54
238
- 86
239
-
240
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
241
- 30
242
- 1 -0.36
243
- 10 -0.88
244
- 13 0.27
245
- 15 0.27
246
- 16 0.28
247
- 17 0.08
248
- 18 -0.15
249
- 19 0.23
250
- 2 0.24
251
- 20 0.19
252
- 21 0.26
253
- 22 0.16
254
- 23 0.38
255
- 24 0.29
256
- 26 0.37
257
- 27 -0.07
258
- 28 0.48
259
- 29 -0.2
260
- 3 -0.68
261
- 4 -0.9
262
- 43 0.36
263
- 46 0.15
264
- 5 0.05
265
- 56 0.4
266
- 57 0.4
267
- 58 0.4
268
- 6 -0.57
269
- 7 -0.62
270
- 8 -0.41
271
- 9 -0.41
272
-
273
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
274
- 6.2
275
-
276
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
277
- 15
278
- 1 1 acceptor
279
- 1 10 donor
280
- 1 3 acceptor
281
- 1 3 donor
282
- 1 4 cation
283
- 1 4 donor
284
- 1 7 acceptor
285
- 1 8 acceptor
286
- 3 28 30 31 hydrophobe
287
- 3 5 6 20 cation
288
- 3 9 10 26 cation
289
- 5 2 8 9 24 26 rings
290
- 5 5 6 18 19 20 rings
291
- 6 4 11 12 13 14 15 rings
292
- 6 7 17 18 19 22 23 rings
293
-
294
- > <PUBCHEM_HEAVY_ATOM_COUNT>
295
- 31
296
-
297
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
298
- 1
299
-
300
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
301
- 0
302
-
303
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
304
- 0
305
-
306
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
307
- 0
308
-
309
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
310
- 0
311
-
312
- > <PUBCHEM_COMPONENT_COUNT>
313
- 1
314
-
315
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
316
- 2
317
-
318
- > <PUBCHEM_CONFORMER_ID>
319
- 00FF36DE00000001
320
-
321
- > <PUBCHEM_MMFF94_ENERGY>
322
- 48.3991
323
-
324
- > <PUBCHEM_FEATURE_SELFOVERLAP>
325
- 76.236
326
-
327
- > <PUBCHEM_SHAPE_FINGERPRINT>
328
- 10411042 1 18338518659241890607
329
- 11445158 3 16845005835644734464
330
- 12788726 201 18261971737815999590
331
- 12857493 111 18412258462857210509
332
- 13140716 1 18411421726318835049
333
- 13590594 115 18338802324978781571
334
- 14028597 1 17749101171490398891
335
- 14068700 675 18260831539646446342
336
- 14725015 67 18339071683873973042
337
- 15042514 8 18410576184507438321
338
- 15064981 194 18269291071180565076
339
- 15081414 286 18122627425456384331
340
- 15198563 99 18411134727861162645
341
- 15400415 2 17545603353411476388
342
- 15927050 60 18049724018660649523
343
- 16087824 20 18338518527094722173
344
- 16992752 21 18337686303559984750
345
- 18365409 1 18265331712470572957
346
- 18608769 82 18412543193523905768
347
- 19301676 85 16615633055595079398
348
- 19319366 153 17404012631448441573
349
- 20238998 120 18341331192984928329
350
- 20642791 105 18408322160016543644
351
- 2132832 1 18114751524571174028
352
- 21639891 77 18272928298161788128
353
- 22311459 1 18338518513165308885
354
- 23929065 36 18410283692823231346
355
- 24771293 8 17986392398129934250
356
- 24771750 20 16889769367831043749
357
- 2747138 104 18336270141173603594
358
- 283562 15 18334011674832365322
359
- 3103668 31 18334287648942037085
360
- 350125 39 18340208586769284513
361
- 4409770 3 18335702677335660693
362
- 5969126 39 18412820304703431375
363
- 77188 2 18266462194885616309
364
-
365
- > <PUBCHEM_SHAPE_MULTIPOLES>
366
- 585.49
367
- 15.92
368
- 6.69
369
- 0.87
370
- 19.77
371
- 8.76
372
- 0.06
373
- -18.12
374
- 1.15
375
- -11.8
376
- -0.07
377
- -0.12
378
- -0.14
379
- 1.79
380
-
381
- > <PUBCHEM_SHAPE_SELFOVERLAP>
382
- 1251.818
383
-
384
- > <PUBCHEM_SHAPE_VOLUME>
385
- 322.6
386
-
387
- > <PUBCHEM_COORDINATE_TYPE>
388
- 2
389
- 5
390
- 10
391
-
392
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/176155.sdf DELETED
@@ -1,294 +0,0 @@
1
- 176155
2
- -OEChem-10052115113D
3
-
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37
- -5.0408 -2.0113 -0.8174 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -5.0926 1.7660 1.2769 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 2.1058 1.9667 -2.2044 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 2.2443 2.0559 2.1146 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 4.5119 -2.7124 2.1268 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 4.3736 -2.8007 -2.1666 H 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.8824 3.7070 -2.1950 H 0 0 0 0 0 0 0 0 0 0 0 0
44
- 4.0145 3.7919 1.9194 H 0 0 0 0 0 0 0 0 0 0 0 0
45
- -6.8607 0.1507 -2.0914 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -6.9680 1.7043 -1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -8.4239 0.7041 -1.4375 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- 1 3 2 0 0 0 0
49
- 1 17 1 0 0 0 0
50
- 1 27 1 0 0 0 0
51
- 2 24 1 0 0 0 0
52
- 4 7 1 0 0 0 0
53
- 4 9 1 0 0 0 0
54
- 4 28 1 0 0 0 0
55
- 5 8 1 0 0 0 0
56
- 5 9 2 0 0 0 0
57
- 6 25 2 0 0 0 0
58
- 6 26 1 0 0 0 0
59
- 7 8 2 0 0 0 0
60
- 7 12 1 0 0 0 0
61
- 8 11 1 0 0 0 0
62
- 9 10 1 0 0 0 0
63
- 10 13 2 0 0 0 0
64
- 10 14 1 0 0 0 0
65
- 11 15 2 0 0 0 0
66
- 11 16 1 0 0 0 0
67
- 12 20 2 0 0 0 0
68
- 12 21 1 0 0 0 0
69
- 13 18 1 0 0 0 0
70
- 13 29 1 0 0 0 0
71
- 14 19 2 0 0 0 0
72
- 14 30 1 0 0 0 0
73
- 15 22 1 0 0 0 0
74
- 15 31 1 0 0 0 0
75
- 16 23 2 0 0 0 0
76
- 16 32 1 0 0 0 0
77
- 17 18 2 0 0 0 0
78
- 17 19 1 0 0 0 0
79
- 18 33 1 0 0 0 0
80
- 19 34 1 0 0 0 0
81
- 20 25 1 0 0 0 0
82
- 20 35 1 0 0 0 0
83
- 21 26 2 0 0 0 0
84
- 21 36 1 0 0 0 0
85
- 22 24 2 0 0 0 0
86
- 22 37 1 0 0 0 0
87
- 23 24 1 0 0 0 0
88
- 23 38 1 0 0 0 0
89
- 25 39 1 0 0 0 0
90
- 26 40 1 0 0 0 0
91
- 27 41 1 0 0 0 0
92
- 27 42 1 0 0 0 0
93
- 27 43 1 0 0 0 0
94
- M END
95
- > <PUBCHEM_COMPOUND_CID>
96
- 176155
97
-
98
- > <PUBCHEM_CONFORMER_RMSD>
99
- 0.8
100
-
101
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
102
- 1
103
- 5
104
- 2
105
- 4
106
- 3
107
-
108
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
109
- 40
110
- 1 0.24
111
- 10 0.05
112
- 11 0.05
113
- 12 0.05
114
- 13 -0.15
115
- 14 -0.15
116
- 15 -0.15
117
- 16 -0.15
118
- 17 0.06
119
- 18 -0.15
120
- 19 -0.15
121
- 2 -0.19
122
- 20 -0.15
123
- 21 -0.15
124
- 22 -0.15
125
- 23 -0.15
126
- 24 0.19
127
- 25 0.16
128
- 26 0.16
129
- 27 0.19
130
- 28 0.27
131
- 29 0.15
132
- 3 -0.5
133
- 30 0.15
134
- 31 0.15
135
- 32 0.15
136
- 33 0.15
137
- 34 0.15
138
- 35 0.15
139
- 36 0.15
140
- 37 0.15
141
- 38 0.15
142
- 39 0.15
143
- 4 0.03
144
- 40 0.15
145
- 5 -0.57
146
- 6 -0.62
147
- 7 -0.2
148
- 8 0.17
149
- 9 0.13
150
-
151
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
152
- 4
153
-
154
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
155
- 8
156
- 1 3 acceptor
157
- 1 4 donor
158
- 1 6 acceptor
159
- 3 4 5 9 cation
160
- 5 4 5 7 8 9 rings
161
- 6 10 13 14 17 18 19 rings
162
- 6 11 15 16 22 23 24 rings
163
- 6 6 12 20 21 25 26 rings
164
-
165
- > <PUBCHEM_HEAVY_ATOM_COUNT>
166
- 27
167
-
168
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
169
- 0
170
-
171
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
172
- 1
173
-
174
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
175
- 0
176
-
177
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
178
- 0
179
-
180
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
181
- 0
182
-
183
- > <PUBCHEM_COMPONENT_COUNT>
184
- 1
185
-
186
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
187
- 3
188
-
189
- > <PUBCHEM_CONFORMER_ID>
190
- 0002B01B00000001
191
-
192
- > <PUBCHEM_MMFF94_ENERGY>
193
- 70.441
194
-
195
- > <PUBCHEM_FEATURE_SELFOVERLAP>
196
- 40.597
197
-
198
- > <PUBCHEM_SHAPE_FINGERPRINT>
199
- 10411042 1 18266459794299720970
200
- 10554248 39 18340755002027109653
201
- 10721379 63 18340780303384070108
202
- 12107183 9 18053956056549289033
203
- 12166972 35 18200875076094501683
204
- 12616971 3 18131063832337449407
205
- 12730499 353 18268159832037802401
206
- 12788726 201 17611470736145425730
207
- 13009979 54 18059019367138995320
208
- 13073987 5 18339929307639155225
209
- 13383668 362 18198890577976817906
210
- 133893 2 18264511571227275856
211
- 13533116 47 18411982485875611953
212
- 13540713 4 17968956308429737099
213
- 13590594 115 18192161395095108408
214
- 1361 4 18266740380556448135
215
- 13878862 14 18264749057149071221
216
- 13955234 65 18411139177452497280
217
- 14118638 360 18197779006887658023
218
- 14170010 4 18411979165823765488
219
- 14461889 52 17970350536850641211
220
- 14739800 52 17703502302456704352
221
- 15081414 286 18334296509180357413
222
- 15439362 3 18335984285308969708
223
- 15664445 248 18198356074145549182
224
- 1577012 14 18060425742566220993
225
- 15927050 60 18196091277444431734
226
- 16991971 28 18200046045002801246
227
- 16993427 108 17898557693176977450
228
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229
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-
267
- > <PUBCHEM_SHAPE_MULTIPOLES>
268
- 531.41
269
- 16.04
270
- 4.23
271
- 1.17
272
- 32.52
273
- 1.73
274
- 0.1
275
- -5.14
276
- 1.24
277
- -10.99
278
- 0.21
279
- -0.71
280
- 0.21
281
- -0.21
282
-
283
- > <PUBCHEM_SHAPE_SELFOVERLAP>
284
- 1165.817
285
-
286
- > <PUBCHEM_SHAPE_VOLUME>
287
- 292.2
288
-
289
- > <PUBCHEM_COORDINATE_TYPE>
290
- 2
291
- 5
292
- 10
293
-
294
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
148
- > <PUBCHEM_COMPOUND_CID>
149
- 176167
150
-
151
- > <PUBCHEM_CONFORMER_RMSD>
152
- 1
153
-
154
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
155
- 1
156
- 168
157
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158
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159
- 38
160
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161
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162
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163
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171
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229
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235
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239
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240
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246
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250
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270
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271
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273
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274
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275
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276
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279
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281
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282
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284
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285
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287
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288
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290
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291
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293
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295
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296
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297
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298
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299
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300
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301
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302
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303
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304
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305
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306
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307
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308
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309
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310
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311
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312
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313
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314
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315
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316
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317
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318
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319
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320
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321
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322
- 34
323
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324
- 180
325
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326
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327
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328
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329
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330
- 8
331
- 71
332
- 81
333
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334
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335
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336
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337
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338
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339
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340
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341
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342
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343
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344
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345
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346
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347
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348
- 3
349
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350
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351
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352
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353
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354
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355
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356
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357
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358
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359
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360
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361
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362
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363
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364
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365
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366
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367
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368
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369
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370
- 4
371
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372
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373
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374
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375
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376
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377
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378
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379
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380
- 96
381
- 195
382
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383
- 192
384
-
385
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
386
- 50
387
- 1 -0.57
388
- 11 0.27
389
- 12 0.27
390
- 13 -0.15
391
- 14 -0.3
392
- 15 0.41
393
- 16 -0.05
394
- 18 0.06
395
- 19 -0.15
396
- 2 -0.57
397
- 20 -0.15
398
- 21 0.17
399
- 22 0.06
400
- 23 -0.15
401
- 24 0.62
402
- 25 -0.15
403
- 26 -0.05
404
- 27 0.62
405
- 29 -0.15
406
- 3 0.05
407
- 30 -0.3
408
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409
- 32 -0.15
410
- 33 -0.15
411
- 34 -0.15
412
- 35 0.16
413
- 36 0.26
414
- 37 -0.15
415
- 38 -0.15
416
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417
- 4 -0.81
418
- 49 0.15
419
- 5 -0.49
420
- 52 0.15
421
- 53 0.15
422
- 54 0.15
423
- 55 0.15
424
- 56 0.37
425
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426
- 58 0.15
427
- 59 0.15
428
- 6 0.05
429
- 60 0.15
430
- 61 0.15
431
- 62 0.15
432
- 66 0.15
433
- 67 0.15
434
- 68 0.15
435
- 7 -0.62
436
- 8 0.26
437
-
438
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
439
- 6.4
440
-
441
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
442
- 14
443
- 1 1 acceptor
444
- 1 2 acceptor
445
- 1 3 cation
446
- 1 4 cation
447
- 1 5 donor
448
- 1 6 cation
449
- 1 7 acceptor
450
- 5 3 13 14 16 17 rings
451
- 5 5 18 22 24 27 rings
452
- 5 6 26 28 30 31 rings
453
- 6 13 17 19 20 23 25 rings
454
- 6 28 31 32 34 38 39 rings
455
- 6 4 8 9 10 11 12 rings
456
- 6 7 21 29 33 35 37 rings
457
-
458
- > <PUBCHEM_HEAVY_ATOM_COUNT>
459
- 39
460
-
461
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
462
- 0
463
-
464
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
465
- 0
466
-
467
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
468
- 0
469
-
470
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
471
- 0
472
-
473
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
474
- 0
475
-
476
- > <PUBCHEM_COMPONENT_COUNT>
477
- 1
478
-
479
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
480
- 3
481
-
482
- > <PUBCHEM_CONFORMER_ID>
483
- 0002B02700000001
484
-
485
- > <PUBCHEM_MMFF94_ENERGY>
486
- 86.1414
487
-
488
- > <PUBCHEM_FEATURE_SELFOVERLAP>
489
- 71.235
490
-
491
- > <PUBCHEM_SHAPE_FINGERPRINT>
492
- 10816530 145 17459195234170026827
493
- 11007060 377 17894625967816742823
494
- 11331351 85 17827948392123674331
495
- 11578080 2 17060072393065074247
496
- 11828422 8 14685040333988302531
497
- 12655364 74 18054807327488849064
498
- 131258 43 16985441023122598837
499
- 14150022 121 18263375844139848547
500
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501
- 15119646 57 18272093781372729377
502
- 15351334 14 17703525349831131582
503
- 15513586 35 18338235960025590121
504
- 15968369 153 18270415987096408484
505
- 16112460 7 18339932519816387248
506
- 16114785 44 18341623628491838603
507
- 18393751 57 18115605750758970449
508
- 21033648 29 17386280995898736151
509
- 21756936 100 18265615386069469067
510
- 21792965 68 18041269999036192820
511
- 22956985 138 16093213896701808786
512
- 27425 322 18121786019482053991
513
- 3552219 110 18336829814235562447
514
- 3610482 184 18131637759631427140
515
- 392239 28 18043553650316640281
516
- 4144715 1 17386288822431923282
517
- 437795 83 18341330115396874372
518
- 469060 322 16805332080893273883
519
- 50677037 204 18409725167219777980
520
- 5252454 2 16554791696447008377
521
- 57527585 103 17970895890206954179
522
-
523
- > <PUBCHEM_SHAPE_MULTIPOLES>
524
- 765.96
525
- 17.97
526
- 5.18
527
- 3.11
528
- 46.55
529
- 2.23
530
- -0.94
531
- 16.79
532
- 0.16
533
- -2.63
534
- 2.61
535
- -6.71
536
- -1.66
537
- -2.11
538
-
539
- > <PUBCHEM_SHAPE_SELFOVERLAP>
540
- 1724.506
541
-
542
- > <PUBCHEM_SHAPE_VOLUME>
543
- 405.1
544
-
545
- > <PUBCHEM_COORDINATE_TYPE>
546
- 2
547
- 5
548
- 10
549
-
550
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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110
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111
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- > <PUBCHEM_COMPOUND_CID>
113
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114
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115
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116
- 1
117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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145
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146
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147
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148
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149
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150
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151
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152
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153
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154
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155
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156
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157
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158
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159
-
160
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
161
- 37
162
- 1 -0.36
163
- 10 0.08
164
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165
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166
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167
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168
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169
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172
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174
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175
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177
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180
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184
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198
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199
-
200
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201
- 10
202
-
203
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
204
- 11
205
- 1 1 acceptor
206
- 1 2 acceptor
207
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208
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209
- 1 4 acceptor
210
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211
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212
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213
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214
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215
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216
-
217
- > <PUBCHEM_HEAVY_ATOM_COUNT>
218
- 29
219
-
220
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221
- 0
222
-
223
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
224
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225
-
226
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227
- 0
228
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229
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230
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231
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232
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
233
- 0
234
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235
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236
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237
-
238
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239
- 3
240
-
241
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242
- 0002B2E600000002
243
-
244
- > <PUBCHEM_MMFF94_ENERGY>
245
- 109.0345
246
-
247
- > <PUBCHEM_FEATURE_SELFOVERLAP>
248
- 56.004
249
-
250
- > <PUBCHEM_SHAPE_FINGERPRINT>
251
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252
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279
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280
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281
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282
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283
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284
- 18.56
285
- 3.67
286
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287
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288
- 1.25
289
- 1.1
290
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291
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292
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293
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294
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295
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296
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297
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298
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299
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300
-
301
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302
- 308.9
303
-
304
- > <PUBCHEM_COORDINATE_TYPE>
305
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306
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307
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308
-
309
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92
- 13 36 1 0 0 0 0
93
- 13 37 1 0 0 0 0
94
- 14 16 1 0 0 0 0
95
- 14 38 1 0 0 0 0
96
- 14 39 1 0 0 0 0
97
- 15 40 1 0 0 0 0
98
- 15 41 1 0 0 0 0
99
- 16 42 1 0 0 0 0
100
- 16 43 1 0 0 0 0
101
- 17 18 1 0 0 0 0
102
- 17 44 1 0 0 0 0
103
- 17 45 1 0 0 0 0
104
- 18 21 2 0 0 0 0
105
- 19 20 1 0 0 0 0
106
- 19 22 2 0 0 0 0
107
- 21 22 1 0 0 0 0
108
- 21 46 1 0 0 0 0
109
- 23 47 1 0 0 0 0
110
- 23 48 1 0 0 0 0
111
- 23 49 1 0 0 0 0
112
- 24 26 1 0 0 0 0
113
- 24 50 1 0 0 0 0
114
- 24 51 1 0 0 0 0
115
- 25 27 1 0 0 0 0
116
- 25 52 1 0 0 0 0
117
- 25 53 1 0 0 0 0
118
- 26 54 1 0 0 0 0
119
- 26 55 1 0 0 0 0
120
- 27 56 1 0 0 0 0
121
- 27 57 1 0 0 0 0
122
- 28 29 1 0 0 0 0
123
- 29 30 2 0 0 0 0
124
- 29 31 1 0 0 0 0
125
- 30 32 1 0 0 0 0
126
- 30 33 1 0 0 0 0
127
- 31 34 2 0 0 0 0
128
- 31 58 1 0 0 0 0
129
- 32 35 2 0 0 0 0
130
- 33 59 1 0 0 0 0
131
- 34 35 1 0 0 0 0
132
- 34 60 1 0 0 0 0
133
- 35 61 1 0 0 0 0
134
- M END
135
- > <PUBCHEM_COMPOUND_CID>
136
- 17755052
137
-
138
- > <PUBCHEM_CONFORMER_RMSD>
139
- 1.2
140
-
141
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
142
- 1
143
- 40
144
- 30
145
- 31
146
- 34
147
- 36
148
- 23
149
- 13
150
- 38
151
- 14
152
- 7
153
- 17
154
- 27
155
- 29
156
- 18
157
- 37
158
- 11
159
- 33
160
- 10
161
- 25
162
- 26
163
- 32
164
- 12
165
- 15
166
- 3
167
- 22
168
- 20
169
- 6
170
- 35
171
- 9
172
- 24
173
- 39
174
- 8
175
- 16
176
- 4
177
- 19
178
- 28
179
- 5
180
- 21
181
- 2
182
-
183
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
184
- 39
185
- 1 1.33
186
- 10 -0.57
187
- 11 0.3
188
- 12 -0.71
189
- 13 0.27
190
- 14 0.27
191
- 15 0.36
192
- 16 0.36
193
- 17 0.45
194
- 18 -0.14
195
- 19 0.04
196
- 2 -0.08
197
- 20 0.41
198
- 21 -0.15
199
- 22 0.26
200
- 23 0.11
201
- 24 0.37
202
- 25 0.37
203
- 26 0.28
204
- 27 0.28
205
- 28 0.62
206
- 3 -0.65
207
- 31 -0.15
208
- 32 -0.15
209
- 33 0.14
210
- 34 -0.15
211
- 35 -0.15
212
- 4 -0.65
213
- 46 0.15
214
- 5 -0.56
215
- 58 0.15
216
- 59 0.15
217
- 6 -0.81
218
- 60 0.15
219
- 61 0.15
220
- 62 0.27
221
- 7 -0.85
222
- 8 -0.84
223
- 9 -0.62
224
-
225
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
226
- 7.4
227
-
228
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
229
- 14
230
- 1 11 donor
231
- 1 12 acceptor
232
- 1 3 acceptor
233
- 1 4 acceptor
234
- 1 5 acceptor
235
- 1 6 cation
236
- 3 8 9 20 cation
237
- 3 9 10 28 cation
238
- 5 11 12 30 32 33 rings
239
- 5 2 18 19 21 22 rings
240
- 6 29 30 31 32 34 35 rings
241
- 6 5 8 24 25 26 27 rings
242
- 6 6 7 13 14 15 16 rings
243
- 6 9 10 19 20 22 28 rings
244
-
245
- > <PUBCHEM_HEAVY_ATOM_COUNT>
246
- 35
247
-
248
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
249
- 0
250
-
251
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
252
- 0
253
-
254
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
255
- 0
256
-
257
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
258
- 0
259
-
260
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
261
- 0
262
-
263
- > <PUBCHEM_COMPONENT_COUNT>
264
- 1
265
-
266
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
267
- 5
268
-
269
- > <PUBCHEM_CONFORMER_ID>
270
- 010EEBAC00000001
271
-
272
- > <PUBCHEM_MMFF94_ENERGY>
273
- 86.4665
274
-
275
- > <PUBCHEM_FEATURE_SELFOVERLAP>
276
- 71.356
277
-
278
- > <PUBCHEM_SHAPE_FINGERPRINT>
279
- 10290309 65 18272098145134414011
280
- 10369192 42 18265627494199578233
281
- 10554248 39 18266451006653974710
282
- 11200772 71 18335695070189255455
283
- 11991303 11 18337104575746073487
284
- 12422481 6 16805609114319607716
285
- 12788726 201 18266996484918638123
286
- 13540713 4 17702083962911359024
287
- 13540713 5 18188756285136248378
288
- 13690498 29 18128818731913532166
289
- 13757389 114 18341900675362249041
290
- 13782708 43 17417545713200964654
291
- 13911987 19 18266448812058068425
292
- 14202776 33 18334018332310839635
293
- 14294032 229 18412553115331136339
294
- 14556957 393 18190465059148708270
295
- 14790565 3 18055068753584024561
296
- 15064981 194 18341613741587840905
297
- 15198563 99 18198613518764239271
298
- 15448158 71 17749965383682860220
299
- 15513586 35 17824280390608706257
300
- 15705408 1 16831776155379141079
301
- 1577012 14 18114181944069052936
302
- 15950262 2 16157617335928033981
303
- 16114785 44 18260842513631221235
304
- 16992828 155 17967807215457007293
305
- 19427546 20 18410854403666804202
306
- 21120745 212 18266742574687916483
307
- 21772528 278 18271808965534149437
308
- 23929065 36 18054761091727831154
309
- 249057 25 17968923302339023994
310
- 25269216 80 17489577953730530853
311
- 255183 451 17551224503756126271
312
- 2748736 6 18335416816823496032
313
- 397830 11 16878523231899564336
314
- 4258327 124 18187078447444893533
315
- 44249763 50 18409439311249447744
316
- 474113 269 8934703463024799257
317
- 504843 32 18335421227997229563
318
- 5219985 13 18194682566814954305
319
- 563151 97 18187078477700010474
320
- 6034566 193 18335420111078476171
321
- 6036956 94 18409442617916011982
322
- 6058803 2 18188750800384195490
323
- 6673363 416 17834687367941403436
324
- 6703917 75 18272379625185969521
325
- 6898599 12 18411417323697638790
326
-
327
- > <PUBCHEM_SHAPE_MULTIPOLES>
328
- 675.51
329
- 19.64
330
- 6.4
331
- 2.04
332
- 46.53
333
- 6.36
334
- 0.7
335
- -19.9
336
- 8.41
337
- -14.82
338
- 1.61
339
- -0.49
340
- -0.93
341
- -3.19
342
-
343
- > <PUBCHEM_SHAPE_SELFOVERLAP>
344
- 1454.72
345
-
346
- > <PUBCHEM_SHAPE_VOLUME>
347
- 376.5
348
-
349
- > <PUBCHEM_COORDINATE_TYPE>
350
- 2
351
- 5
352
- 10
353
-
354
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/208908.sdf DELETED
@@ -1,414 +0,0 @@
1
- 208908
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- -OEChem-10052115113D
3
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40
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41
- 7.4688 -1.3439 -0.8882 C 0 0 0 0 0 0 0 0 0 0 0 0
42
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43
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44
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45
- -2.5172 2.7715 -0.0194 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -2.2432 3.6402 1.4917 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -1.0229 5.4284 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -1.3017 4.5220 -1.2873 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -4.5447 3.6222 1.8489 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.5494 4.7022 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -3.4673 5.4904 0.5898 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -3.0099 -0.1648 0.1500 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.8347 3.5733 -1.3648 H 0 0 0 0 0 0 0 0 0 0 0 0
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57
- 1.2879 4.4499 -1.8082 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 1.5950 5.4035 -0.3160 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -6.2410 -3.7936 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- -1.4400 -0.9586 1.3301 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.5955 -0.3176 2.2704 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.3792 -3.0141 -1.0872 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- -2.2952 -5.9262 0.3520 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 2.8134 -2.9744 -1.2886 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 4.3092 -0.3916 -1.4764 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 5.0403 -1.9841 -1.7215 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 5.5754 1.4501 -0.4350 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- 7.3849 -2.4037 -1.1141 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 9.6174 -1.4119 -0.7494 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- 9.8380 1.0038 -0.2283 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1 32 1 0 0 0 0
72
- 2 5 2 0 0 0 0
73
- 2 6 2 0 0 0 0
74
- 2 13 1 0 0 0 0
75
- 2 25 1 0 0 0 0
76
- 3 38 1 0 0 0 0
77
- 4 15 1 0 0 0 0
78
- 4 17 1 0 0 0 0
79
- 7 31 1 0 0 0 0
80
- 7 34 1 0 0 0 0
81
- 8 12 1 0 0 0 0
82
- 8 14 1 0 0 0 0
83
- 8 47 1 0 0 0 0
84
- 9 24 1 0 0 0 0
85
- 9 27 1 0 0 0 0
86
- 9 56 1 0 0 0 0
87
- 10 22 1 0 0 0 0
88
- 10 28 2 0 0 0 0
89
- 11 24 2 0 0 0 0
90
- 11 28 1 0 0 0 0
91
- 12 13 1 0 0 0 0
92
- 12 41 1 0 0 0 0
93
- 12 42 1 0 0 0 0
94
- 13 43 1 0 0 0 0
95
- 13 44 1 0 0 0 0
96
- 14 15 1 0 0 0 0
97
- 14 45 1 0 0 0 0
98
- 14 46 1 0 0 0 0
99
- 15 20 2 0 0 0 0
100
- 16 17 1 0 0 0 0
101
- 16 19 2 0 0 0 0
102
- 16 23 1 0 0 0 0
103
- 17 21 2 0 0 0 0
104
- 18 19 1 0 0 0 0
105
- 18 22 2 0 0 0 0
106
- 18 24 1 0 0 0 0
107
- 19 48 1 0 0 0 0
108
- 20 21 1 0 0 0 0
109
- 20 49 1 0 0 0 0
110
- 21 50 1 0 0 0 0
111
- 22 26 1 0 0 0 0
112
- 23 26 2 0 0 0 0
113
- 23 51 1 0 0 0 0
114
- 25 52 1 0 0 0 0
115
- 25 53 1 0 0 0 0
116
- 25 54 1 0 0 0 0
117
- 26 55 1 0 0 0 0
118
- 27 29 2 0 0 0 0
119
- 27 30 1 0 0 0 0
120
- 28 59 1 0 0 0 0
121
- 29 32 1 0 0 0 0
122
- 29 57 1 0 0 0 0
123
- 30 33 2 0 0 0 0
124
- 30 58 1 0 0 0 0
125
- 31 32 2 0 0 0 0
126
- 31 33 1 0 0 0 0
127
- 33 60 1 0 0 0 0
128
- 34 35 1 0 0 0 0
129
- 34 61 1 0 0 0 0
130
- 34 62 1 0 0 0 0
131
- 35 36 2 0 0 0 0
132
- 35 37 1 0 0 0 0
133
- 36 38 1 0 0 0 0
134
- 36 63 1 0 0 0 0
135
- 37 39 2 0 0 0 0
136
- 37 64 1 0 0 0 0
137
- 38 40 2 0 0 0 0
138
- 39 40 1 0 0 0 0
139
- 39 65 1 0 0 0 0
140
- 40 66 1 0 0 0 0
141
- M END
142
- > <PUBCHEM_COMPOUND_CID>
143
- 208908
144
-
145
- > <PUBCHEM_CONFORMER_RMSD>
146
- 1.4
147
-
148
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
149
- 1
150
- 84
151
- 34
152
- 39
153
- 59
154
- 26
155
- 81
156
- 55
157
- 41
158
- 56
159
- 45
160
- 31
161
- 2
162
- 51
163
- 16
164
- 6
165
- 8
166
- 47
167
- 10
168
- 67
169
- 60
170
- 76
171
- 63
172
- 52
173
- 87
174
- 29
175
- 43
176
- 12
177
- 42
178
- 9
179
- 88
180
- 77
181
- 82
182
- 5
183
- 24
184
- 17
185
- 37
186
- 80
187
- 72
188
- 69
189
- 75
190
- 50
191
- 46
192
- 57
193
- 3
194
- 86
195
- 48
196
- 68
197
- 11
198
- 90
199
- 23
200
- 61
201
- 85
202
- 21
203
- 70
204
- 53
205
- 79
206
- 27
207
- 20
208
- 19
209
- 14
210
- 38
211
- 91
212
- 40
213
- 35
214
- 13
215
- 4
216
- 73
217
- 74
218
- 66
219
- 64
220
- 18
221
- 58
222
- 36
223
- 44
224
- 7
225
- 65
226
- 30
227
- 25
228
- 22
229
- 15
230
- 89
231
- 33
232
- 49
233
- 54
234
- 71
235
- 78
236
- 83
237
- 28
238
- 32
239
- 62
240
-
241
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
242
- 54
243
- 1 -0.18
244
- 10 -0.62
245
- 11 -0.62
246
- 12 0.27
247
- 13 0.11
248
- 14 0.45
249
- 15 -0.04
250
- 16 0.05
251
- 17 0.09
252
- 19 -0.15
253
- 2 1.09
254
- 20 -0.15
255
- 21 -0.15
256
- 22 0.31
257
- 23 -0.15
258
- 24 0.41
259
- 25 0.11
260
- 26 -0.15
261
- 27 0.1
262
- 28 0.47
263
- 29 -0.15
264
- 3 -0.19
265
- 30 -0.15
266
- 31 0.08
267
- 32 0.18
268
- 33 -0.15
269
- 34 0.42
270
- 35 -0.14
271
- 36 -0.15
272
- 37 -0.15
273
- 38 0.19
274
- 39 -0.15
275
- 4 -0.28
276
- 40 -0.15
277
- 47 0.36
278
- 48 0.15
279
- 49 0.15
280
- 5 -0.65
281
- 50 0.15
282
- 51 0.15
283
- 55 0.15
284
- 56 0.4
285
- 57 0.15
286
- 58 0.15
287
- 59 0.15
288
- 6 -0.65
289
- 60 0.15
290
- 63 0.15
291
- 64 0.15
292
- 65 0.15
293
- 66 0.15
294
- 7 -0.36
295
- 8 -0.9
296
- 9 -0.6
297
-
298
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
299
- 11
300
-
301
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
302
- 14
303
- 1 4 acceptor
304
- 1 5 acceptor
305
- 1 6 acceptor
306
- 1 7 acceptor
307
- 1 8 cation
308
- 1 8 donor
309
- 1 9 donor
310
- 3 10 11 28 cation
311
- 3 9 11 24 cation
312
- 5 4 15 17 20 21 rings
313
- 6 10 11 18 22 24 28 rings
314
- 6 16 18 19 22 23 26 rings
315
- 6 27 29 30 31 32 33 rings
316
- 6 35 36 37 38 39 40 rings
317
-
318
- > <PUBCHEM_HEAVY_ATOM_COUNT>
319
- 40
320
-
321
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
322
- 0
323
-
324
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
325
- 0
326
-
327
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
328
- 0
329
-
330
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
331
- 0
332
-
333
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
334
- 0
335
-
336
- > <PUBCHEM_COMPONENT_COUNT>
337
- 1
338
-
339
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
340
- 3
341
-
342
- > <PUBCHEM_CONFORMER_ID>
343
- 0003300C00000001
344
-
345
- > <PUBCHEM_MMFF94_ENERGY>
346
- 107.5014
347
-
348
- > <PUBCHEM_FEATURE_SELFOVERLAP>
349
- 71.238
350
-
351
- > <PUBCHEM_SHAPE_FINGERPRINT>
352
- 10049733 16 18411140212561025956
353
- 10454371 7 18412266103840848444
354
- 10675989 125 18120096069952919874
355
- 11181472 205 18113625574143192382
356
- 11410812 94 18410295805675335458
357
- 11476731 118 18340767135020024528
358
- 11973864 220 18261123997736268084
359
- 13165054 54 17532635873198970720
360
- 13347071 3 18341049709096542524
361
- 13383665 225 18188512224473253924
362
- 14294032 229 18042120969470448164
363
- 14394314 77 18266183837855598909
364
- 14512766 119 18334573546738017550
365
- 14747282 140 18265620884324414525
366
- 15145343 4 18409719678557379548
367
- 15320467 1 18267015056298540849
368
- 15347590 135 11458689595899525079
369
- 15361156 5 18201993322554109229
370
- 15406563 228 18187935018316348508
371
- 15538507 32 18410857616492791328
372
- 15890870 6 18335698283768843885
373
- 16728433 281 18342463612620880960
374
- 21033650 10 18333731351234100603
375
- 22121540 332 18201987842560856822
376
- 23191077 185 18043246835059282720
377
- 23559900 14 18126282175794827451
378
- 3918712 181 18263639555263860157
379
- 50677037 204 18337397023889465453
380
- 5265222 85 18194121807580619433
381
- 5776283 40 18412823565042467129
382
- 6036956 94 17831857950581913117
383
- 6376802 90 18410584984743454318
384
- 6475588 51 18408319978115758812
385
- 9961470 85 18269254907756367289
386
-
387
- > <PUBCHEM_SHAPE_MULTIPOLES>
388
- 778.23
389
- 22.3
390
- 7.33
391
- 1.22
392
- 41.64
393
- 3.12
394
- 0.5
395
- 4.09
396
- -8.19
397
- -11.52
398
- 0.35
399
- 0.7
400
- 0.16
401
- -0.04
402
-
403
- > <PUBCHEM_SHAPE_SELFOVERLAP>
404
- 1677.615
405
-
406
- > <PUBCHEM_SHAPE_VOLUME>
407
- 435.4
408
-
409
- > <PUBCHEM_COORDINATE_TYPE>
410
- 2
411
- 5
412
- 10
413
-
414
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/216239.sdf DELETED
@@ -1,444 +0,0 @@
1
- 216239
2
- -OEChem-10052115113D
3
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- 3.1325 0.9249 1.8205 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 3.1068 -1.2941 -1.1715 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.7226 -3.0206 -2.1414 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.7807 -0.4536 1.3550 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 1.2323 -1.9556 -1.3979 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.1011 2.0284 2.6076 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -3.1356 -3.4262 -1.8313 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -3.1017 -0.8721 1.6470 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -4.5423 -0.0769 -1.1764 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -6.5022 -2.3054 1.9409 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -7.9192 -0.2900 2.3632 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -7.5452 3.0188 0.3155 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -5.9286 4.7278 -1.4979 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -7.6556 4.4529 -1.8637 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -7.1857 5.2355 -0.3282 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- 1 18 1 0 0 0 0
54
- 2 25 1 0 0 0 0
55
- 3 25 1 0 0 0 0
56
- 4 25 1 0 0 0 0
57
- 5 17 1 0 0 0 0
58
- 5 26 1 0 0 0 0
59
- 6 24 2 0 0 0 0
60
- 7 31 2 0 0 0 0
61
- 8 12 1 0 0 0 0
62
- 8 24 1 0 0 0 0
63
- 8 35 1 0 0 0 0
64
- 9 15 1 0 0 0 0
65
- 9 24 1 0 0 0 0
66
- 9 38 1 0 0 0 0
67
- 10 28 2 0 0 0 0
68
- 10 30 1 0 0 0 0
69
- 11 31 1 0 0 0 0
70
- 11 32 1 0 0 0 0
71
- 11 45 1 0 0 0 0
72
- 12 14 2 0 0 0 0
73
- 12 16 1 0 0 0 0
74
- 13 14 1 0 0 0 0
75
- 13 18 2 0 0 0 0
76
- 13 25 1 0 0 0 0
77
- 14 33 1 0 0 0 0
78
- 15 19 2 0 0 0 0
79
- 15 20 1 0 0 0 0
80
- 16 21 2 0 0 0 0
81
- 16 34 1 0 0 0 0
82
- 17 22 2 0 0 0 0
83
- 17 23 1 0 0 0 0
84
- 18 21 1 0 0 0 0
85
- 19 22 1 0 0 0 0
86
- 19 36 1 0 0 0 0
87
- 20 23 2 0 0 0 0
88
- 20 37 1 0 0 0 0
89
- 21 39 1 0 0 0 0
90
- 22 40 1 0 0 0 0
91
- 23 41 1 0 0 0 0
92
- 26 27 2 0 0 0 0
93
- 26 29 1 0 0 0 0
94
- 27 28 1 0 0 0 0
95
- 27 42 1 0 0 0 0
96
- 28 31 1 0 0 0 0
97
- 29 30 2 0 0 0 0
98
- 29 43 1 0 0 0 0
99
- 30 44 1 0 0 0 0
100
- 32 46 1 0 0 0 0
101
- 32 47 1 0 0 0 0
102
- 32 48 1 0 0 0 0
103
- M END
104
- > <PUBCHEM_COMPOUND_CID>
105
- 216239
106
-
107
- > <PUBCHEM_CONFORMER_RMSD>
108
- 1
109
-
110
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
111
- 1
112
- 49
113
- 75
114
- 137
115
- 62
116
- 110
117
- 23
118
- 116
119
- 66
120
- 92
121
- 114
122
- 67
123
- 144
124
- 28
125
- 136
126
- 35
127
- 99
128
- 124
129
- 42
130
- 125
131
- 106
132
- 147
133
- 82
134
- 104
135
- 126
136
- 107
137
- 149
138
- 60
139
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140
- 94
141
- 6
142
- 96
143
- 135
144
- 16
145
- 131
146
- 101
147
- 83
148
- 138
149
- 84
150
- 108
151
- 127
152
- 91
153
- 3
154
- 142
155
- 122
156
- 52
157
- 51
158
- 132
159
- 129
160
- 11
161
- 88
162
- 130
163
- 100
164
- 73
165
- 80
166
- 57
167
- 140
168
- 37
169
- 113
170
- 86
171
- 145
172
- 43
173
- 56
174
- 63
175
- 64
176
- 133
177
- 85
178
- 105
179
- 93
180
- 48
181
- 90
182
- 40
183
- 55
184
- 18
185
- 89
186
- 68
187
- 53
188
- 143
189
- 72
190
- 78
191
- 121
192
- 120
193
- 4
194
- 119
195
- 29
196
- 74
197
- 61
198
- 103
199
- 150
200
- 27
201
- 45
202
- 30
203
- 128
204
- 38
205
- 123
206
- 41
207
- 71
208
- 117
209
- 139
210
- 97
211
- 77
212
- 46
213
- 111
214
- 59
215
- 109
216
- 95
217
- 98
218
- 146
219
- 7
220
- 148
221
- 141
222
- 24
223
- 65
224
- 134
225
- 26
226
- 115
227
- 14
228
- 118
229
- 70
230
- 15
231
- 39
232
- 17
233
- 112
234
- 8
235
- 102
236
- 32
237
- 58
238
- 47
239
- 22
240
- 20
241
- 81
242
- 34
243
- 54
244
- 44
245
- 69
246
- 36
247
- 33
248
- 76
249
- 25
250
- 10
251
- 21
252
- 79
253
- 2
254
- 5
255
- 9
256
- 31
257
- 19
258
- 13
259
- 50
260
- 12
261
-
262
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
263
- 45
264
- 1 -0.18
265
- 10 -0.62
266
- 11 -0.73
267
- 12 0.12
268
- 13 -0.14
269
- 14 -0.15
270
- 15 0.12
271
- 16 -0.15
272
- 17 0.08
273
- 18 0.18
274
- 19 -0.15
275
- 2 -0.34
276
- 20 -0.15
277
- 21 -0.15
278
- 22 -0.15
279
- 23 -0.15
280
- 24 0.69
281
- 25 1.16
282
- 26 0.08
283
- 27 -0.15
284
- 28 0.4
285
- 29 -0.15
286
- 3 -0.34
287
- 30 0.16
288
- 31 0.54
289
- 32 0.3
290
- 33 0.15
291
- 34 0.15
292
- 35 0.37
293
- 36 0.15
294
- 37 0.15
295
- 38 0.37
296
- 39 0.15
297
- 4 -0.34
298
- 40 0.15
299
- 41 0.15
300
- 42 0.15
301
- 43 0.15
302
- 44 0.15
303
- 45 0.37
304
- 5 -0.17
305
- 6 -0.57
306
- 7 -0.57
307
- 8 -0.55
308
- 9 -0.55
309
-
310
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
311
- 9
312
-
313
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
314
- 10
315
- 1 10 acceptor
316
- 1 11 donor
317
- 1 5 acceptor
318
- 1 6 acceptor
319
- 1 7 acceptor
320
- 1 8 donor
321
- 1 9 donor
322
- 6 10 26 27 28 29 30 rings
323
- 6 12 13 14 16 18 21 rings
324
- 6 15 17 19 20 22 23 rings
325
-
326
- > <PUBCHEM_HEAVY_ATOM_COUNT>
327
- 32
328
-
329
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
330
- 0
331
-
332
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
333
- 0
334
-
335
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
336
- 0
337
-
338
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
339
- 0
340
-
341
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
342
- 0
343
-
344
- > <PUBCHEM_COMPONENT_COUNT>
345
- 1
346
-
347
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
348
- 6
349
-
350
- > <PUBCHEM_CONFORMER_ID>
351
- 00034CAF00000001
352
-
353
- > <PUBCHEM_MMFF94_ENERGY>
354
- 95.3947
355
-
356
- > <PUBCHEM_FEATURE_SELFOVERLAP>
357
- 50.796
358
-
359
- > <PUBCHEM_SHAPE_FINGERPRINT>
360
- 10 15 18333452036999875035
361
- 10165383 225 18131357402406607675
362
- 10369192 42 18131919256831950087
363
- 10533779 1 18117268165698148269
364
- 10554248 39 16271937042822844348
365
- 10625338 131 18410849932859278080
366
- 10625338 86 18261114092612748056
367
- 10674148 151 18335138718334087018
368
- 11135926 11 16917075451365157183
369
- 11181472 205 18186523164572208092
370
- 13111901 25 17749116603292088668
371
- 1361 4 9799426515771144668
372
- 13726171 33 18192153699357850169
373
- 13782708 43 9295286161932073599
374
- 13878862 14 16415188023623458184
375
- 14040221 8 18260554455577232916
376
- 14251764 18 15213016085487808106
377
- 14294032 229 17895473605773290468
378
- 14400156 413 17417806293262163888
379
- 14598715 104 18343007913425090641
380
- 14647877 103 18187364299040738749
381
- 14849402 71 16516259564216515836
382
- 14856354 85 17458908253473212163
383
- 14919807 6 18340215072918787230
384
- 14951699 99 18187641358885845563
385
- 15145343 29 17968642831378118189
386
- 15183329 4 17531519970873712022
387
- 15328684 2 17313650594963295761
388
- 15419008 91 17917135204900729280
389
- 15444296 121 17822299015310716473
390
- 15604295 49 18268425905842895744
391
- 15803439 3 16916487183117135847
392
- 16728433 281 18270691857057019400
393
- 21353434 59 18260265213913132004
394
- 21756936 100 18260545645913688187
395
- 21781055 127 17822007606971475488
396
- 21859007 373 18341612594635796524
397
- 22149856 69 13262669289001193614
398
- 23522609 53 17096102371522025454
399
- 23559900 14 16772947159317714290
400
- 23569914 2 17055221433737344529
401
- 2838139 119 18341324565860680263
402
- 3525247 18 17465367622304792637
403
- 3711267 37 17530688736152306300
404
- 4046055 4 17478598466390926863
405
- 4073 2 18056479685318248378
406
- 4169191 19 17989493995909532683
407
- 437795 83 17774725264781050889
408
- 44802255 64 18273495685159772071
409
- 504843 32 17274818112440416959
410
- 58083652 198 16371283454193853175
411
- 58902169 19 14477243781789145449
412
- 59682541 35 11674882225700079430
413
- 6289498 60 18339913918292150640
414
- 9962374 69 12540987364025093275
415
- 999808 66 11386363734167062803
416
-
417
- > <PUBCHEM_SHAPE_MULTIPOLES>
418
- 601.06
419
- 29.54
420
- 3.44
421
- 1.54
422
- 30.32
423
- 2.87
424
- 0.08
425
- 19.9
426
- 0.09
427
- -9
428
- -1.45
429
- 0.52
430
- 0.4
431
- 4.14
432
-
433
- > <PUBCHEM_SHAPE_SELFOVERLAP>
434
- 1297.187
435
-
436
- > <PUBCHEM_SHAPE_VOLUME>
437
- 329.6
438
-
439
- > <PUBCHEM_COORDINATE_TYPE>
440
- 2
441
- 5
442
- 10
443
-
444
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- 0.3959 -2.7480 -2.8136 Cl 0 0 0 0 0 0 0 0 0 0 0 0
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- -3.7758 -0.3458 0.3657 S 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.3484 0.8351 1.8898 F 0 0 0 0 0 0 0 0 0 0 0 0
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- 3.9090 1.0136 2.3688 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -1.0792 -3.8640 0.2190 H 0 0 0 0 0 0 0 0 0 0 0 0
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53
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56
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57
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58
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60
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61
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62
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63
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64
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65
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66
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67
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68
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69
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70
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71
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72
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73
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74
- 15 23 2 0 0 0 0
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- 25 40 1 0 0 0 0
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- 26 27 1 0 0 0 0
88
- 27 41 1 0 0 0 0
89
- M END
90
- > <PUBCHEM_COMPOUND_CID>
91
- 24180719
92
-
93
- > <PUBCHEM_CONFORMER_RMSD>
94
- 1.2
95
-
96
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
97
- 1
98
- 25
99
- 49
100
- 42
101
- 52
102
- 102
103
- 78
104
- 71
105
- 86
106
- 73
107
- 59
108
- 82
109
- 32
110
- 2
111
- 107
112
- 88
113
- 80
114
- 48
115
- 67
116
- 74
117
- 45
118
- 76
119
- 81
120
- 46
121
- 110
122
- 89
123
- 39
124
- 91
125
- 53
126
- 41
127
- 16
128
- 17
129
- 75
130
- 43
131
- 60
132
- 54
133
- 61
134
- 37
135
- 62
136
- 4
137
- 28
138
- 20
139
- 111
140
- 38
141
- 19
142
- 6
143
- 35
144
- 47
145
- 51
146
- 94
147
- 77
148
- 108
149
- 100
150
- 101
151
- 104
152
- 9
153
- 69
154
- 72
155
- 70
156
- 22
157
- 97
158
- 26
159
- 98
160
- 21
161
- 112
162
- 34
163
- 23
164
- 103
165
- 10
166
- 30
167
- 29
168
- 57
169
- 18
170
- 58
171
- 83
172
- 55
173
- 12
174
- 33
175
- 84
176
- 24
177
- 31
178
- 113
179
- 5
180
- 109
181
- 63
182
- 40
183
- 3
184
- 65
185
- 96
186
- 68
187
- 95
188
- 106
189
- 13
190
- 15
191
- 27
192
- 90
193
- 8
194
- 93
195
- 11
196
- 50
197
- 99
198
- 44
199
- 7
200
- 56
201
- 92
202
- 14
203
- 36
204
- 105
205
- 66
206
- 64
207
- 85
208
- 87
209
- 79
210
-
211
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
212
- 31
213
- 1 -0.18
214
- 10 -0.57
215
- 11 0.11
216
- 13 0.2
217
- 14 -0.09
218
- 15 0.09
219
- 17 0.19
220
- 18 0.57
221
- 19 0.11
222
- 2 1.33
223
- 20 -0.3
224
- 21 -0.15
225
- 23 0.19
226
- 24 -0.15
227
- 25 -0.15
228
- 26 0.18
229
- 27 0.16
230
- 3 -0.19
231
- 32 0.42
232
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233
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234
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235
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236
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237
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238
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239
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240
- 6 -0.65
241
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242
- 8 -0.76
243
- 9 0.03
244
-
245
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
246
- 6
247
-
248
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
249
- 11
250
- 1 10 acceptor
251
- 1 22 hydrophobe
252
- 1 5 acceptor
253
- 1 6 acceptor
254
- 1 7 acceptor
255
- 1 8 donor
256
- 1 9 cation
257
- 1 9 donor
258
- 5 9 14 16 19 20 rings
259
- 6 10 16 19 25 26 27 rings
260
- 6 13 15 17 21 23 24 rings
261
-
262
- > <PUBCHEM_HEAVY_ATOM_COUNT>
263
- 27
264
-
265
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
266
- 0
267
-
268
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
269
- 0
270
-
271
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
272
- 0
273
-
274
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
275
- 0
276
-
277
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
278
- 0
279
-
280
- > <PUBCHEM_COMPONENT_COUNT>
281
- 1
282
-
283
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
284
- 4
285
-
286
- > <PUBCHEM_CONFORMER_ID>
287
- 0170F7EF00000001
288
-
289
- > <PUBCHEM_MMFF94_ENERGY>
290
- 54.1072
291
-
292
- > <PUBCHEM_FEATURE_SELFOVERLAP>
293
- 55.951
294
-
295
- > <PUBCHEM_SHAPE_FINGERPRINT>
296
- 10616163 171 17978517756186826235
297
- 1100329 8 16537356146857927920
298
- 11513181 2 17631460119035643662
299
- 11578080 2 15792549929983734748
300
- 11582403 64 15955184046636283184
301
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302
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303
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304
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305
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306
- 12712778 12 16678942909294269198
307
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308
- 13140716 1 18196650915565994211
309
- 13402501 40 18197784293100933487
310
- 13642711 20 17901635230575326191
311
- 15003188 3 17984448268657122535
312
- 17974551 9 16698369218076785129
313
- 1813 80 18041859324014883897
314
- 20397935 3 18192173523892634062
315
- 20905425 154 17979368773696740823
316
- 21421861 104 17758141541352514427
317
- 3493558 16 9863027409244061665
318
- 35225 105 17172886645329897631
319
- 469060 322 17910632666915585686
320
- 6438718 38 16260965282039072694
321
-
322
- > <PUBCHEM_SHAPE_MULTIPOLES>
323
- 514.27
324
- 6.62
325
- 5.05
326
- 1.89
327
- 3.56
328
- 1.37
329
- -0.89
330
- 2.99
331
- 2.88
332
- 0.13
333
- -1.77
334
- -0.44
335
- 0.3
336
- 1.38
337
-
338
- > <PUBCHEM_SHAPE_SELFOVERLAP>
339
- 1099.392
340
-
341
- > <PUBCHEM_SHAPE_VOLUME>
342
- 290.5
343
-
344
- > <PUBCHEM_COORDINATE_TYPE>
345
- 2
346
- 5
347
- 10
348
-
349
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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- M END
88
- > <PUBCHEM_COMPOUND_CID>
89
- 24779724
90
-
91
- > <PUBCHEM_CONFORMER_RMSD>
92
- 0.6
93
-
94
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
95
- 1
96
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97
- 133
98
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99
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100
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101
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102
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103
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104
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106
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107
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109
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110
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111
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112
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114
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115
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116
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117
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118
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119
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120
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121
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122
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123
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124
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125
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126
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127
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128
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129
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130
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131
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132
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133
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134
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135
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136
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137
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138
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139
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140
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141
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142
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143
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144
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145
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146
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147
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148
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149
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150
- 125
151
- 23
152
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153
- 111
154
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155
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156
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157
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158
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159
- 7
160
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161
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162
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163
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164
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165
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166
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167
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168
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169
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170
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171
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172
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173
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174
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175
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176
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177
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178
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179
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180
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181
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182
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183
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184
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185
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186
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187
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188
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189
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190
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191
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192
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193
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194
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195
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196
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198
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199
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200
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201
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202
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203
- 98
204
- 93
205
- 158
206
- 26
207
- 73
208
- 79
209
- 14
210
- 123
211
- 81
212
- 140
213
- 82
214
- 161
215
- 122
216
- 25
217
- 60
218
- 59
219
- 83
220
- 138
221
- 108
222
- 78
223
- 20
224
- 128
225
- 36
226
- 109
227
- 19
228
- 33
229
- 159
230
- 30
231
- 50
232
- 86
233
- 49
234
- 85
235
- 107
236
- 35
237
- 21
238
- 87
239
- 160
240
- 10
241
- 22
242
- 162
243
- 42
244
- 41
245
- 32
246
- 43
247
- 34
248
- 29
249
- 118
250
- 120
251
- 3
252
- 45
253
- 9
254
- 75
255
- 76
256
- 4
257
- 106
258
- 2
259
- 127
260
- 129
261
- 66
262
- 44
263
- 31
264
- 121
265
- 119
266
- 5
267
- 65
268
- 6
269
- 15
270
- 100
271
- 12
272
- 27
273
- 16
274
- 101
275
- 28
276
- 11
277
- 102
278
- 103
279
- 105
280
- 104
281
- 18
282
- 37
283
- 17
284
- 38
285
-
286
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
287
- 35
288
- 1 -0.16
289
- 10 -0.09
290
- 11 0.14
291
- 12 0.24
292
- 13 -0.14
293
- 14 -0.11
294
- 16 0.1
295
- 17 -0.3
296
- 18 0.31
297
- 19 -0.15
298
- 2 0.51
299
- 20 0.14
300
- 21 -0.15
301
- 22 -0.15
302
- 23 -0.15
303
- 24 0.26
304
- 25 -0.15
305
- 26 0.16
306
- 27 0.15
307
- 28 0.15
308
- 29 0.15
309
- 3 -0.65
310
- 30 0.15
311
- 31 0.15
312
- 32 0.15
313
- 33 0.15
314
- 34 0.15
315
- 38 0.15
316
- 39 0.15
317
- 4 0.31
318
- 5 -0.34
319
- 6 -0.34
320
- 7 -0.71
321
- 8 -0.62
322
- 9 0.52
323
-
324
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
325
- 3
326
-
327
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
328
- 10
329
- 1 3 acceptor
330
- 1 7 acceptor
331
- 1 8 acceptor
332
- 3 2 5 11 cation
333
- 3 2 6 12 cation
334
- 5 2 5 6 11 12 rings
335
- 5 4 7 10 17 20 rings
336
- 6 15 16 18 19 21 22 rings
337
- 6 2 3 9 11 13 14 rings
338
- 6 8 15 18 23 25 26 rings
339
-
340
- > <PUBCHEM_HEAVY_ATOM_COUNT>
341
- 26
342
-
343
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
344
- 0
345
-
346
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
347
- 0
348
-
349
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
350
- 0
351
-
352
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
353
- 0
354
-
355
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
356
- 0
357
-
358
- > <PUBCHEM_COMPONENT_COUNT>
359
- 1
360
-
361
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
362
- 1
363
-
364
- > <PUBCHEM_CONFORMER_ID>
365
- 017A1BCC00000001
366
-
367
- > <PUBCHEM_MMFF94_ENERGY>
368
- 60.1091
369
-
370
- > <PUBCHEM_FEATURE_SELFOVERLAP>
371
- 53.395
372
-
373
- > <PUBCHEM_SHAPE_FINGERPRINT>
374
- 10 15 17748826345650257268
375
- 10299344 5 17346599664460422701
376
- 10411042 1 17906171747202278662
377
- 10595046 47 18200876171680296945
378
- 10835480 77 18188203200964889429
379
- 11101153 10 18341334405330802601
380
- 11135609 187 18413102870786490401
381
- 11273773 42 17988933296366065248
382
- 12107183 9 10953460713170124005
383
- 12144603 126 17988927756997352921
384
- 12236239 1 17846217709841547753
385
- 12592606 108 8574709092388066545
386
- 12730499 353 18408606942265959930
387
- 12838862 33 18339067286028168432
388
- 12925494 130 17910952762787874728
389
- 13631057 29 18200306758197377295
390
- 13673619 4 13039184814507573155
391
- 14767858 380 18060418019022961241
392
- 14840074 17 18130783448008184005
393
- 14856354 85 16558746841461762133
394
- 14931854 50 18060145336425086864
395
- 15183329 4 16200436874872207812
396
- 15575132 122 18059573530312203381
397
- 15685185 35 18125438859477960396
398
- 18335252 98 18409733984950880883
399
- 19319366 153 18341605997614171510
400
- 19489759 90 16008754593787072329
401
- 20157964 124 18409166593694839622
402
- 20511986 3 16081076070462692931
403
- 20567600 254 18113900459706082266
404
- 21033648 29 17313391080654930975
405
- 21049683 118 18190440831749790866
406
- 21049683 271 18343580781254927449
407
- 21150785 3 18060415833243147861
408
- 21236236 1 18339926033946193283
409
- 21315759 40 17275107185229512546
410
- 21521721 280 18411421708948867107
411
- 22224240 67 18261110793998327547
412
- 2297311 6 14908179746899074401
413
- 23081809 10 17703228416961030923
414
- 23522609 53 17488764297513064905
415
- 23559900 14 18410007780415102009
416
- 23845131 108 18260548970060275882
417
- 2838139 119 18411983542464096184
418
- 312425 54 13334742375012830508
419
- 335352 9 18412550891244880710
420
- 34797466 226 18130793330110636671
421
- 4325135 7 18201998811406268653
422
- 5207 217 18411136948258975099
423
- 5265222 85 14692277508485229204
424
- 5283384 27 18113612408765410356
425
- 6327066 14 18337673148265184268
426
- 8863177 126 12031487926494174653
427
- 9961470 85 17910951675881859800
428
- 999808 66 11527951179460142333
429
-
430
- > <PUBCHEM_SHAPE_MULTIPOLES>
431
- 504.05
432
- 20.24
433
- 2.55
434
- 1.18
435
- 1.21
436
- 0.86
437
- 0.05
438
- -11.57
439
- -4.1
440
- -5.72
441
- -0.05
442
- 2.64
443
- -0.28
444
- -0.07
445
-
446
- > <PUBCHEM_SHAPE_SELFOVERLAP>
447
- 1119.378
448
-
449
- > <PUBCHEM_SHAPE_VOLUME>
450
- 270.9
451
-
452
- > <PUBCHEM_COORDINATE_TYPE>
453
- 2
454
- 5
455
- 10
456
-
457
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/24889392.sdf DELETED
@@ -1,369 +0,0 @@
1
- 24889392
2
- -OEChem-10052115113D
3
-
4
- 72 77 0 0 0 0 0 0 0999 V2000
5
- -3.9018 2.2209 -0.8508 S 0 0 0 0 0 0 0 0 0 0 0 0
6
- -13.5102 0.3484 0.8507 O 0 0 0 0 0 0 0 0 0 0 0 0
7
- -7.5389 -1.5619 -0.7315 O 0 0 0 0 0 0 0 0 0 0 0 0
8
- 10.1840 -1.5629 -0.2690 O 0 0 0 0 0 0 0 0 0 0 0 0
9
- 5.9469 -0.9372 -0.4189 O 0 0 0 0 0 0 0 0 0 0 0 0
10
- -10.7908 -0.4587 0.6156 N 0 0 0 0 0 0 0 0 0 0 0 0
11
- -2.3590 0.1953 -0.3831 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- -1.1232 2.0438 -0.5051 N 0 0 0 0 0 0 0 0 0 0 0 0
13
- 8.8242 -1.2773 -0.2841 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- 7.4917 0.6369 0.3587 N 0 0 0 0 0 0 0 0 0 0 0 0
15
- 5.2417 1.1586 0.3554 N 0 0 0 0 0 0 0 0 0 0 0 0
16
- -11.7078 -1.1135 1.5590 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -11.5404 0.0617 -0.5361 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -9.7468 -1.3840 0.1801 C 0 0 0 0 0 0 0 0 0 0 0 0
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- -12.7952 -0.1332 1.9895 C 0 0 0 0 0 0 0 0 0 0 0 0
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21
- 12.3205 -0.6261 0.3121 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -8.5356 -0.6228 -0.3349 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- 10.8608 -0.4949 0.2253 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- 12.8389 -0.4751 1.7851 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- 13.0615 0.4626 -0.5403 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- 12.9256 -1.9938 -0.1816 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- -3.6099 -0.4016 -0.4421 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- -4.5940 0.5681 -0.6945 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- -6.2391 -1.1610 -0.6377 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- -2.3274 1.5439 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- -5.9220 0.1933 -0.7945 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- -3.8964 -1.7430 -0.2836 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.0858 -0.2296 -0.1755 C 0 0 0 0 0 0 0 0 0 0 0 0
34
- 9.9782 0.5035 0.5426 C 0 0 0 0 0 0 0 0 0 0 0 0
35
- -0.3360 0.9331 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0
36
- -5.2372 -2.1180 -0.3853 C 0 0 0 0 0 0 0 0 0 0 0 0
37
- 8.7258 -0.0379 0.2051 C 0 0 0 0 0 0 0 0 0 0 0 0
38
- 1.0850 0.9902 -0.1003 C 0 0 0 0 0 0 0 0 0 0 0 0
39
- 1.8717 -0.1018 -0.4670 C 0 0 0 0 0 0 0 0 0 0 0 0
40
- 1.6839 2.1387 0.4176 C 0 0 0 0 0 0 0 0 0 0 0 0
41
- 3.8560 1.1030 0.2021 C 0 0 0 0 0 0 0 0 0 0 0 0
42
- 3.2571 -0.0453 -0.3159 C 0 0 0 0 0 0 0 0 0 0 0 0
43
- 3.0694 2.1952 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0
44
- 6.2054 0.1673 0.0484 C 0 0 0 0 0 0 0 0 0 0 0 0
45
- -11.1648 -1.4494 2.4498 H 0 0 0 0 0 0 0 0 0 0 0 0
46
- -12.1706 -1.9916 1.0900 H 0 0 0 0 0 0 0 0 0 0 0 0
47
- -12.0023 -0.7630 -1.0948 H 0 0 0 0 0 0 0 0 0 0 0 0
48
- -10.8880 0.6111 -1.2219 H 0 0 0 0 0 0 0 0 0 0 0 0
49
- -10.1082 -2.1009 -0.5690 H 0 0 0 0 0 0 0 0 0 0 0 0
50
- -9.4027 -1.9969 1.0247 H 0 0 0 0 0 0 0 0 0 0 0 0
51
- -13.5133 -0.6371 2.6442 H 0 0 0 0 0 0 0 0 0 0 0 0
52
- -12.3782 0.7154 2.5454 H 0 0 0 0 0 0 0 0 0 0 0 0
53
- -12.2078 1.9026 0.4301 H 0 0 0 0 0 0 0 0 0 0 0 0
54
- -13.2285 1.3568 -0.9070 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -8.1753 0.0284 0.4732 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -8.7906 -0.0118 -1.2071 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- 13.9297 -0.5629 1.8413 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- 12.5600 0.5010 2.1989 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- 12.4000 -1.2451 2.4302 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 14.1502 0.3658 -0.4623 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 12.7857 0.3793 -1.5980 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 12.7904 1.4710 -0.2065 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 14.0169 -2.0143 -0.0854 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 12.5180 -2.8286 0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 12.6743 -2.1696 -1.2339 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- -6.6689 0.9480 -1.0164 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- -3.1293 -2.4832 -0.0892 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -0.8331 -1.2652 0.0090 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- 10.2082 1.4749 0.9554 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -5.5083 -3.1644 -0.2672 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- 1.4380 -1.0067 -0.8856 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 1.0906 3.0005 0.7139 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- 7.5693 1.5749 0.7430 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 3.7957 -0.9295 -0.6254 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 3.5229 3.0959 0.9747 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- 5.6048 2.0277 0.7392 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- 1 24 1 0 0 0 0
78
- 1 26 1 0 0 0 0
79
- 2 15 1 0 0 0 0
80
- 2 16 1 0 0 0 0
81
- 3 18 1 0 0 0 0
82
- 3 25 1 0 0 0 0
83
- 4 9 1 0 0 0 0
84
- 4 19 1 0 0 0 0
85
- 5 40 2 0 0 0 0
86
- 6 12 1 0 0 0 0
87
- 6 13 1 0 0 0 0
88
- 6 14 1 0 0 0 0
89
- 7 23 1 0 0 0 0
90
- 7 26 1 0 0 0 0
91
- 7 29 1 0 0 0 0
92
- 8 26 2 0 0 0 0
93
- 8 31 1 0 0 0 0
94
- 9 33 2 0 0 0 0
95
- 10 33 1 0 0 0 0
96
- 10 40 1 0 0 0 0
97
- 10 69 1 0 0 0 0
98
- 11 37 1 0 0 0 0
99
- 11 40 1 0 0 0 0
100
- 11 72 1 0 0 0 0
101
- 12 15 1 0 0 0 0
102
- 12 41 1 0 0 0 0
103
- 12 42 1 0 0 0 0
104
- 13 16 1 0 0 0 0
105
- 13 43 1 0 0 0 0
106
- 13 44 1 0 0 0 0
107
- 14 18 1 0 0 0 0
108
- 14 45 1 0 0 0 0
109
- 14 46 1 0 0 0 0
110
- 15 47 1 0 0 0 0
111
- 15 48 1 0 0 0 0
112
- 16 49 1 0 0 0 0
113
- 16 50 1 0 0 0 0
114
- 17 19 1 0 0 0 0
115
- 17 20 1 0 0 0 0
116
- 17 21 1 0 0 0 0
117
- 17 22 1 0 0 0 0
118
- 18 51 1 0 0 0 0
119
- 18 52 1 0 0 0 0
120
- 19 30 2 0 0 0 0
121
- 20 53 1 0 0 0 0
122
- 20 54 1 0 0 0 0
123
- 20 55 1 0 0 0 0
124
- 21 56 1 0 0 0 0
125
- 21 57 1 0 0 0 0
126
- 21 58 1 0 0 0 0
127
- 22 59 1 0 0 0 0
128
- 22 60 1 0 0 0 0
129
- 22 61 1 0 0 0 0
130
- 23 24 2 0 0 0 0
131
- 23 28 1 0 0 0 0
132
- 24 27 1 0 0 0 0
133
- 25 27 2 0 0 0 0
134
- 25 32 1 0 0 0 0
135
- 27 62 1 0 0 0 0
136
- 28 32 2 0 0 0 0
137
- 28 63 1 0 0 0 0
138
- 29 31 2 0 0 0 0
139
- 29 64 1 0 0 0 0
140
- 30 33 1 0 0 0 0
141
- 30 65 1 0 0 0 0
142
- 31 34 1 0 0 0 0
143
- 32 66 1 0 0 0 0
144
- 34 35 2 0 0 0 0
145
- 34 36 1 0 0 0 0
146
- 35 38 1 0 0 0 0
147
- 35 67 1 0 0 0 0
148
- 36 39 2 0 0 0 0
149
- 36 68 1 0 0 0 0
150
- 37 38 2 0 0 0 0
151
- 37 39 1 0 0 0 0
152
- 38 70 1 0 0 0 0
153
- 39 71 1 0 0 0 0
154
- M END
155
- > <PUBCHEM_COMPOUND_CID>
156
- 24889392
157
-
158
- > <PUBCHEM_CONFORMER_RMSD>
159
- 1.2
160
-
161
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
162
- 1
163
- 31
164
- 4
165
- 27
166
- 24
167
- 32
168
- 5
169
- 10
170
- 15
171
- 13
172
- 11
173
- 26
174
- 17
175
- 23
176
- 30
177
- 14
178
- 3
179
- 20
180
- 9
181
- 25
182
- 29
183
- 18
184
- 21
185
- 19
186
- 22
187
- 8
188
- 12
189
- 34
190
- 6
191
- 2
192
- 16
193
- 7
194
- 33
195
- 28
196
-
197
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
198
- 48
199
- 1 -0.16
200
- 10 -0.49
201
- 11 -0.55
202
- 12 0.27
203
- 13 0.27
204
- 14 0.27
205
- 15 0.28
206
- 16 0.28
207
- 17 0.18
208
- 18 0.28
209
- 19 -0.04
210
- 2 -0.56
211
- 23 -0.02
212
- 24 0.1
213
- 25 0.08
214
- 26 0.24
215
- 27 -0.15
216
- 28 -0.15
217
- 29 -0.3
218
- 3 -0.36
219
- 30 -0.15
220
- 31 0.17
221
- 32 -0.15
222
- 33 0.35
223
- 34 0.05
224
- 35 -0.15
225
- 36 -0.15
226
- 37 0.12
227
- 38 -0.15
228
- 39 -0.15
229
- 4 -0.02
230
- 40 0.69
231
- 5 -0.57
232
- 6 -0.81
233
- 62 0.15
234
- 63 0.15
235
- 64 0.15
236
- 65 0.15
237
- 66 0.15
238
- 67 0.15
239
- 68 0.15
240
- 69 0.37
241
- 7 0.33
242
- 70 0.15
243
- 71 0.15
244
- 72 0.37
245
- 8 -0.57
246
- 9 -0.41
247
-
248
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
249
- 11.2
250
-
251
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
252
- 14
253
- 1 10 donor
254
- 1 11 donor
255
- 1 2 acceptor
256
- 1 3 acceptor
257
- 1 5 acceptor
258
- 1 6 cation
259
- 3 7 8 26 cation
260
- 4 17 20 21 22 hydrophobe
261
- 5 1 7 23 24 26 rings
262
- 5 4 9 19 30 33 rings
263
- 5 7 8 26 29 31 rings
264
- 6 2 6 12 13 15 16 rings
265
- 6 23 24 25 27 28 32 rings
266
- 6 34 35 36 37 38 39 rings
267
-
268
- > <PUBCHEM_HEAVY_ATOM_COUNT>
269
- 40
270
-
271
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
272
- 0
273
-
274
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
275
- 0
276
-
277
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
278
- 0
279
-
280
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
281
- 0
282
-
283
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
284
- 0
285
-
286
- > <PUBCHEM_COMPONENT_COUNT>
287
- 1
288
-
289
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
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- 5
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-
292
- > <PUBCHEM_CONFORMER_ID>
293
- 017BC83000000001
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-
295
- > <PUBCHEM_MMFF94_ENERGY>
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- 107.8924
297
-
298
- > <PUBCHEM_FEATURE_SELFOVERLAP>
299
- 71.414
300
-
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- > <PUBCHEM_SHAPE_FINGERPRINT>
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- 773.67
344
- 65.82
345
- 1.93
346
- 1.04
347
- 27.66
348
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349
- 0.41
350
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352
- -0.21
353
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354
- -1.53
355
- -0.08
356
- 0.8
357
-
358
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359
- 1673.081
360
-
361
- > <PUBCHEM_SHAPE_VOLUME>
362
- 431.5
363
-
364
- > <PUBCHEM_COORDINATE_TYPE>
365
- 2
366
- 5
367
- 10
368
-
369
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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87
- > <PUBCHEM_COMPOUND_CID>
88
- 25243800
89
-
90
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91
- 0.6
92
-
93
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94
- 1
95
- 2
96
-
97
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98
- 30
99
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100
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101
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102
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103
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104
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105
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106
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107
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108
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111
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113
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114
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118
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119
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122
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125
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128
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-
130
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131
- 1.4
132
-
133
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134
- 12
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136
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137
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138
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139
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140
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141
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142
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144
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145
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146
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148
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- 23
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-
151
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152
- 0
153
-
154
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105
- M END
106
- > <PUBCHEM_COMPOUND_CID>
107
- 3025986
108
-
109
- > <PUBCHEM_CONFORMER_RMSD>
110
- 0.8
111
-
112
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
113
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114
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115
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116
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117
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118
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119
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251
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255
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520
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526
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528
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529
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530
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531
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532
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533
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534
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536
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537
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539
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541
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542
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543
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544
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545
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546
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547
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548
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549
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550
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551
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552
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553
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554
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559
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560
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561
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562
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563
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564
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565
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566
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567
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568
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569
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570
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573
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574
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580
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600
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601
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602
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603
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604
-
605
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
606
- 24
607
- 1 -0.08
608
- 12 0.27
609
- 13 0.27
610
- 14 0.57
611
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612
- 16 -0.04
613
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614
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615
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616
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617
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618
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619
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620
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621
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622
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623
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624
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625
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626
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627
- 6 -0.49
628
- 7 -0.57
629
- 8 -0.57
630
- 9 0.06
631
-
632
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
633
- 8.2
634
-
635
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
636
- 8
637
- 1 3 acceptor
638
- 1 5 cation
639
- 1 5 donor
640
- 1 6 donor
641
- 4 15 17 18 19 hydrophobe
642
- 5 1 8 20 24 25 rings
643
- 5 4 7 16 21 22 rings
644
- 6 5 9 10 11 12 13 rings
645
-
646
- > <PUBCHEM_HEAVY_ATOM_COUNT>
647
- 25
648
-
649
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
650
- 0
651
-
652
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
653
- 0
654
-
655
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
656
- 0
657
-
658
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
659
- 0
660
-
661
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
662
- 0
663
-
664
- > <PUBCHEM_COMPONENT_COUNT>
665
- 1
666
-
667
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
668
- 3
669
-
670
- > <PUBCHEM_CONFORMER_ID>
671
- 002E2C4200000001
672
-
673
- > <PUBCHEM_MMFF94_ENERGY>
674
- 30.1166
675
-
676
- > <PUBCHEM_FEATURE_SELFOVERLAP>
677
- 40.596
678
-
679
- > <PUBCHEM_SHAPE_FINGERPRINT>
680
- 108634 29 18335429018883404778
681
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682
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683
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718
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719
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720
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721
- > <PUBCHEM_SHAPE_MULTIPOLES>
722
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723
- 10.96
724
- 4.18
725
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726
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727
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728
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730
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731
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732
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733
- 0.23
734
- 0.02
735
- -0.15
736
-
737
- > <PUBCHEM_SHAPE_SELFOVERLAP>
738
- 1002.503
739
-
740
- > <PUBCHEM_SHAPE_VOLUME>
741
- 286.8
742
-
743
- > <PUBCHEM_COORDINATE_TYPE>
744
- 2
745
- 5
746
- 10
747
-
748
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
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54
- -6.5428 -4.9338 -1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0
55
- -7.5849 -4.8862 -0.1200 H 0 0 0 0 0 0 0 0 0 0 0 0
56
- -8.8125 -0.8621 1.5870 H 0 0 0 0 0 0 0 0 0 0 0 0
57
- -7.1945 -0.2319 1.8077 H 0 0 0 0 0 0 0 0 0 0 0 0
58
- -9.0770 0.5763 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0
59
- -8.6517 1.5045 0.9626 H 0 0 0 0 0 0 0 0 0 0 0 0
60
- 1.7785 -0.0231 -1.2944 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 0.3764 -1.0434 -0.9195 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 0.2117 2.8492 0.7214 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 1.6584 2.5091 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 0.9284 -1.0388 1.4817 H 0 0 0 0 0 0 0 0 0 0 0 0
65
- 2.2985 -1.5912 0.5243 H 0 0 0 0 0 0 0 0 0 0 0 0
66
- 2.1962 2.3306 2.1556 H 0 0 0 0 0 0 0 0 0 0 0 0
67
- 0.8647 1.2023 2.4284 H 0 0 0 0 0 0 0 0 0 0 0 0
68
- -7.3412 2.2365 -0.9919 H 0 0 0 0 0 0 0 0 0 0 0 0
69
- -6.6940 0.5900 -1.1918 H 0 0 0 0 0 0 0 0 0 0 0 0
70
- -1.6546 0.9088 1.3516 H 0 0 0 0 0 0 0 0 0 0 0 0
71
- -5.1700 2.0416 -1.9412 H 0 0 0 0 0 0 0 0 0 0 0 0
72
- 3.9958 -1.6302 1.2409 H 0 0 0 0 0 0 0 0 0 0 0 0
73
- -1.2442 1.9309 -4.3101 H 0 0 0 0 0 0 0 0 0 0 0 0
74
- 6.3425 1.2576 1.1895 H 0 0 0 0 0 0 0 0 0 0 0 0
75
- 5.7518 -2.9739 0.4505 H 0 0 0 0 0 0 0 0 0 0 0 0
76
- -2.5464 -0.2140 3.0040 H 0 0 0 0 0 0 0 0 0 0 0 0
77
- -2.3082 1.5606 3.3368 H 0 0 0 0 0 0 0 0 0 0 0 0
78
- -3.4613 0.6074 4.2613 H 0 0 0 0 0 0 0 0 0 0 0 0
79
- 8.6416 1.0598 0.5345 H 0 0 0 0 0 0 0 0 0 0 0 0
80
- 8.1101 -3.1458 -0.2427 H 0 0 0 0 0 0 0 0 0 0 0 0
81
- 9.4082 0.2380 -1.7900 H 0 0 0 0 0 0 0 0 0 0 0 0
82
- 10.9678 1.2580 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0
83
- 11.6756 1.2406 -1.7645 H 0 0 0 0 0 0 0 0 0 0 0 0
84
- 12.1916 0.0638 -0.5351 H 0 0 0 0 0 0 0 0 0 0 0 0
85
- 11.0520 -0.6795 -3.3867 H 0 0 0 0 0 0 0 0 0 0 0 0
86
- 9.9249 -1.9372 -2.8307 H 0 0 0 0 0 0 0 0 0 0 0 0
87
- 11.5580 -1.8885 -2.1833 H 0 0 0 0 0 0 0 0 0 0 0 0
88
- 1 22 1 0 0 0 0
89
- 1 27 1 0 0 0 0
90
- 2 25 2 0 0 0 0
91
- 3 30 1 0 0 0 0
92
- 3 35 1 0 0 0 0
93
- 4 38 1 0 0 0 0
94
- 4 39 1 0 0 0 0
95
- 5 11 1 0 0 0 0
96
- 5 12 1 0 0 0 0
97
- 5 16 1 0 0 0 0
98
- 6 18 1 0 0 0 0
99
- 6 19 1 0 0 0 0
100
- 6 23 1 0 0 0 0
101
- 7 20 1 0 0 0 0
102
- 7 21 1 0 0 0 0
103
- 7 25 1 0 0 0 0
104
- 8 23 2 0 0 0 0
105
- 8 31 1 0 0 0 0
106
- 9 25 1 0 0 0 0
107
- 9 32 1 0 0 0 0
108
- 9 68 1 0 0 0 0
109
- 10 26 1 0 0 0 0
110
- 10 31 2 0 0 0 0
111
- 11 13 1 0 0 0 0
112
- 11 42 1 0 0 0 0
113
- 11 43 1 0 0 0 0
114
- 12 14 1 0 0 0 0
115
- 12 44 1 0 0 0 0
116
- 12 45 1 0 0 0 0
117
- 13 15 1 0 0 0 0
118
- 13 46 1 0 0 0 0
119
- 13 47 1 0 0 0 0
120
- 14 15 1 0 0 0 0
121
- 14 48 1 0 0 0 0
122
- 14 49 1 0 0 0 0
123
- 15 50 1 0 0 0 0
124
- 15 51 1 0 0 0 0
125
- 16 17 1 0 0 0 0
126
- 16 52 1 0 0 0 0
127
- 16 53 1 0 0 0 0
128
- 17 22 1 0 0 0 0
129
- 17 54 1 0 0 0 0
130
- 17 55 1 0 0 0 0
131
- 18 20 1 0 0 0 0
132
- 18 56 1 0 0 0 0
133
- 18 57 1 0 0 0 0
134
- 19 21 1 0 0 0 0
135
- 19 58 1 0 0 0 0
136
- 19 59 1 0 0 0 0
137
- 20 60 1 0 0 0 0
138
- 20 61 1 0 0 0 0
139
- 21 62 1 0 0 0 0
140
- 21 63 1 0 0 0 0
141
- 22 64 1 0 0 0 0
142
- 22 65 1 0 0 0 0
143
- 23 24 1 0 0 0 0
144
- 24 26 1 0 0 0 0
145
- 24 28 2 0 0 0 0
146
- 26 29 2 0 0 0 0
147
- 27 29 1 0 0 0 0
148
- 27 30 2 0 0 0 0
149
- 28 30 1 0 0 0 0
150
- 28 66 1 0 0 0 0
151
- 29 67 1 0 0 0 0
152
- 31 69 1 0 0 0 0
153
- 32 33 2 0 0 0 0
154
- 32 34 1 0 0 0 0
155
- 33 36 1 0 0 0 0
156
- 33 70 1 0 0 0 0
157
- 34 37 2 0 0 0 0
158
- 34 71 1 0 0 0 0
159
- 35 72 1 0 0 0 0
160
- 35 73 1 0 0 0 0
161
- 35 74 1 0 0 0 0
162
- 36 38 2 0 0 0 0
163
- 36 75 1 0 0 0 0
164
- 37 38 1 0 0 0 0
165
- 37 76 1 0 0 0 0
166
- 39 40 1 0 0 0 0
167
- 39 41 1 0 0 0 0
168
- 39 77 1 0 0 0 0
169
- 40 78 1 0 0 0 0
170
- 40 79 1 0 0 0 0
171
- 40 80 1 0 0 0 0
172
- 41 81 1 0 0 0 0
173
- 41 82 1 0 0 0 0
174
- 41 83 1 0 0 0 0
175
- M END
176
- > <PUBCHEM_COMPOUND_CID>
177
- 3038522
178
-
179
- > <PUBCHEM_CONFORMER_RMSD>
180
- 1.4
181
-
182
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
183
- 8
184
- 12
185
- 19
186
- 21
187
- 23
188
- 9
189
- 22
190
- 13
191
- 14
192
- 5
193
- 17
194
- 18
195
- 7
196
- 24
197
- 1
198
- 16
199
- 4
200
- 11
201
- 6
202
- 3
203
- 20
204
- 2
205
- 10
206
- 15
207
-
208
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
209
- 42
210
- 1 -0.36
211
- 10 -0.62
212
- 11 0.27
213
- 12 0.27
214
- 16 0.27
215
- 18 0.37
216
- 19 0.37
217
- 2 -0.57
218
- 20 0.3
219
- 21 0.3
220
- 22 0.28
221
- 23 0.41
222
- 25 0.69
223
- 26 0.31
224
- 27 0.08
225
- 28 -0.15
226
- 29 -0.15
227
- 3 -0.36
228
- 30 0.08
229
- 31 0.47
230
- 32 0.12
231
- 33 -0.15
232
- 34 -0.15
233
- 35 0.28
234
- 36 -0.15
235
- 37 -0.15
236
- 38 0.08
237
- 39 0.28
238
- 4 -0.36
239
- 5 -0.81
240
- 6 -0.84
241
- 66 0.15
242
- 67 0.15
243
- 68 0.37
244
- 69 0.15
245
- 7 -0.66
246
- 70 0.15
247
- 71 0.15
248
- 75 0.15
249
- 76 0.15
250
- 8 -0.62
251
- 9 -0.55
252
-
253
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
254
- 14.4
255
-
256
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
257
- 14
258
- 1 1 acceptor
259
- 1 2 acceptor
260
- 1 3 acceptor
261
- 1 4 acceptor
262
- 1 5 cation
263
- 1 9 donor
264
- 3 39 40 41 hydrophobe
265
- 3 6 8 23 cation
266
- 3 8 10 31 cation
267
- 6 24 26 27 28 29 30 rings
268
- 6 32 33 34 36 37 38 rings
269
- 6 5 11 12 13 14 15 rings
270
- 6 6 7 18 19 20 21 rings
271
- 6 8 10 23 24 26 31 rings
272
-
273
- > <PUBCHEM_HEAVY_ATOM_COUNT>
274
- 41
275
-
276
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
277
- 0
278
-
279
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
280
- 0
281
-
282
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
283
- 0
284
-
285
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
286
- 0
287
-
288
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
289
- 0
290
-
291
- > <PUBCHEM_COMPONENT_COUNT>
292
- 1
293
-
294
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
295
- 2
296
-
297
- > <PUBCHEM_CONFORMER_ID>
298
- 002E5D3A00000008
299
-
300
- > <PUBCHEM_MMFF94_ENERGY>
301
- 142.2452
302
-
303
- > <PUBCHEM_FEATURE_SELFOVERLAP>
304
- 71.228
305
-
306
- > <PUBCHEM_SHAPE_FINGERPRINT>
307
- 10372059 70 9511471008583027678
308
- 11135609 99 18343299306119304911
309
- 11456790 92 13183016349726295202
310
- 11621639 183 17058945355773386889
311
- 12013929 2 17988918926307748353
312
- 13347071 3 18337948017345635643
313
- 13383668 251 18262785389195316224
314
- 13947947 19 16950574289028532339
315
- 14415361 349 17894911819281116011
316
- 14856354 85 18343584014689820892
317
- 15183329 4 17131538450633572688
318
- 15776043 110 16845289402571237674
319
- 16989713 51 18113887261566948815
320
- 16993089 31 18272370845650610174
321
- 17324776 126 17268326738136391271
322
- 17686467 74 17168150043816642908
323
- 19611394 137 17774718762342255561
324
- 20105231 36 17918273139327118390
325
- 21223535 225 9295290547621346875
326
- 21781055 127 13326581808359272008
327
- 21867018 265 18333732433386088195
328
- 23389318 12 16805319998717227394
329
- 397638 5 8502653710585064590
330
- 4339292 15 17967802848028816938
331
- 45377200 153 18410573998369553026
332
- 4625314 4 18335695053563579485
333
- 4756326 101 11963392964510976526
334
- 5028188 123 18407759235796093836
335
- 5381727 24 13254503267914002157
336
- 6058803 2 15144023744889776424
337
- 9962374 69 17967252018552180700
338
-
339
- > <PUBCHEM_SHAPE_MULTIPOLES>
340
- 790.4
341
- 37.22
342
- 3.36
343
- 2.51
344
- 73.08
345
- 3.66
346
- 0.68
347
- 26.49
348
- 9.26
349
- -8.88
350
- 1.08
351
- 0.05
352
- -1.36
353
- 0.19
354
-
355
- > <PUBCHEM_SHAPE_SELFOVERLAP>
356
- 1674.492
357
-
358
- > <PUBCHEM_SHAPE_VOLUME>
359
- 439.3
360
-
361
- > <PUBCHEM_COORDINATE_TYPE>
362
- 2
363
- 5
364
- 10
365
-
366
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/3038525.sdf DELETED
@@ -1,269 +0,0 @@
1
- 3038525
2
- -OEChem-10052115113D
3
-
4
- 37 40 0 0 0 0 0 0 0999 V2000
5
- -2.3545 -1.4038 2.4722 Cl 0 0 0 0 0 0 0 0 0 0 0 0
6
- -4.1999 1.0711 -2.0549 Cl 0 0 0 0 0 0 0 0 0 0 0 0
7
- 2.9020 -0.3104 -2.3946 S 0 0 0 0 0 0 0 0 0 0 0 0
8
- 2.8372 -2.0934 0.0308 F 0 0 0 0 0 0 0 0 0 0 0 0
9
- 6.5706 -0.2178 2.2409 F 0 0 0 0 0 0 0 0 0 0 0 0
10
- -3.3966 2.2437 1.5732 O 0 0 0 0 0 0 0 0 0 0 0 0
11
- 0.0195 1.3114 -0.3286 N 0 0 0 0 0 0 0 0 0 0 0 0
12
- 1.2362 1.1082 -0.9368 N 0 0 0 0 0 0 0 0 0 0 0 0
13
- -1.2511 2.8268 1.0201 N 0 0 0 0 0 0 0 0 0 0 0 0
14
- -1.0453 0.4026 -0.3915 C 0 0 0 0 0 0 0 0 0 0 0 0
15
- -2.2156 0.6753 0.2357 C 0 0 0 0 0 0 0 0 0 0 0 0
16
- -3.3591 -0.2321 0.2059 C 0 0 0 0 0 0 0 0 0 0 0 0
17
- -0.8135 -0.8173 -1.1539 C 0 0 0 0 0 0 0 0 0 0 0 0
18
- -2.3417 1.9786 1.0009 C 0 0 0 0 0 0 0 0 0 0 0 0
19
- 0.3550 -1.0512 -1.7590 C 0 0 0 0 0 0 0 0 0 0 0 0
20
- 1.3722 0.0046 -1.5964 C 0 0 0 0 0 0 0 0 0 0 0 0
21
- -0.1826 2.4687 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0
22
- -3.5005 -1.2136 1.1891 C 0 0 0 0 0 0 0 0 0 0 0 0
23
- -4.3146 -0.1220 -0.8066 C 0 0 0 0 0 0 0 0 0 0 0 0
24
- -4.5924 -2.0812 1.1600 C 0 0 0 0 0 0 0 0 0 0 0 0
25
- -5.4064 -0.9898 -0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0
26
- -5.5453 -1.9692 0.1477 C 0 0 0 0 0 0 0 0 0 0 0 0
27
- 4.0030 -0.2889 -0.9950 C 0 0 0 0 0 0 0 0 0 0 0 0
28
- 3.8310 -1.1931 0.0545 C 0 0 0 0 0 0 0 0 0 0 0 0
29
- 5.0446 0.6396 -0.9484 C 0 0 0 0 0 0 0 0 0 0 0 0
30
- 4.6980 -1.1692 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0
31
- 5.9115 0.6634 0.1440 C 0 0 0 0 0 0 0 0 0 0 0 0
32
- 5.7382 -0.2409 1.1916 C 0 0 0 0 0 0 0 0 0 0 0 0
33
- -1.5956 -1.5634 -1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0
34
- 0.5477 -1.9507 -2.3285 H 0 0 0 0 0 0 0 0 0 0 0 0
35
- 0.6965 3.1347 0.3938 H 0 0 0 0 0 0 0 0 0 0 0 0
36
- -4.7166 -2.8503 1.9182 H 0 0 0 0 0 0 0 0 0 0 0 0
37
- -6.1584 -0.9171 -1.6172 H 0 0 0 0 0 0 0 0 0 0 0 0
38
- -6.3955 -2.6447 0.1251 H 0 0 0 0 0 0 0 0 0 0 0 0
39
- 5.1958 1.3531 -1.7549 H 0 0 0 0 0 0 0 0 0 0 0 0
40
- 4.5631 -1.8730 1.9629 H 0 0 0 0 0 0 0 0 0 0 0 0
41
- 6.7214 1.3860 0.1795 H 0 0 0 0 0 0 0 0 0 0 0 0
42
- 1 18 1 0 0 0 0
43
- 2 19 1 0 0 0 0
44
- 3 16 1 0 0 0 0
45
- 3 23 1 0 0 0 0
46
- 4 24 1 0 0 0 0
47
- 5 28 1 0 0 0 0
48
- 6 14 2 0 0 0 0
49
- 7 8 1 0 0 0 0
50
- 7 10 1 0 0 0 0
51
- 7 17 1 0 0 0 0
52
- 8 16 2 0 0 0 0
53
- 9 14 1 0 0 0 0
54
- 9 17 2 0 0 0 0
55
- 10 11 2 0 0 0 0
56
- 10 13 1 0 0 0 0
57
- 11 12 1 0 0 0 0
58
- 11 14 1 0 0 0 0
59
- 12 18 2 0 0 0 0
60
- 12 19 1 0 0 0 0
61
- 13 15 2 0 0 0 0
62
- 13 29 1 0 0 0 0
63
- 15 16 1 0 0 0 0
64
- 15 30 1 0 0 0 0
65
- 17 31 1 0 0 0 0
66
- 18 20 1 0 0 0 0
67
- 19 21 2 0 0 0 0
68
- 20 22 2 0 0 0 0
69
- 20 32 1 0 0 0 0
70
- 21 22 1 0 0 0 0
71
- 21 33 1 0 0 0 0
72
- 22 34 1 0 0 0 0
73
- 23 24 2 0 0 0 0
74
- 23 25 1 0 0 0 0
75
- 24 26 1 0 0 0 0
76
- 25 27 2 0 0 0 0
77
- 25 35 1 0 0 0 0
78
- 26 28 2 0 0 0 0
79
- 26 36 1 0 0 0 0
80
- 27 28 1 0 0 0 0
81
- 27 37 1 0 0 0 0
82
- M END
83
- > <PUBCHEM_COMPOUND_CID>
84
- 3038525
85
-
86
- > <PUBCHEM_CONFORMER_RMSD>
87
- 0.8
88
-
89
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
90
- 2
91
- 11
92
- 1
93
- 12
94
- 5
95
- 3
96
- 4
97
- 9
98
- 10
99
- 6
100
- 7
101
- 8
102
-
103
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
104
- 37
105
- 1 -0.18
106
- 10 0.1
107
- 11 -0.01
108
- 12 0.03
109
- 13 -0.15
110
- 14 0.77
111
- 15 -0.14
112
- 16 0.58
113
- 17 0.44
114
- 18 0.18
115
- 19 0.18
116
- 2 -0.18
117
- 20 -0.15
118
- 21 -0.15
119
- 22 -0.15
120
- 23 0.1
121
- 24 0.19
122
- 25 -0.15
123
- 26 -0.15
124
- 27 -0.15
125
- 28 0.19
126
- 29 0.15
127
- 3 -0.24
128
- 30 0.15
129
- 31 0.06
130
- 32 0.15
131
- 33 0.15
132
- 34 0.15
133
- 35 0.15
134
- 36 0.15
135
- 37 0.15
136
- 4 -0.19
137
- 5 -0.19
138
- 6 -0.57
139
- 7 -0.11
140
- 8 -0.49
141
- 9 -0.66
142
-
143
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
144
- 3
145
-
146
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
147
- 7
148
- 1 6 acceptor
149
- 1 8 acceptor
150
- 1 9 donor
151
- 6 12 18 19 20 21 22 rings
152
- 6 23 24 25 26 27 28 rings
153
- 6 7 8 10 13 15 16 rings
154
- 6 7 9 10 11 14 17 rings
155
-
156
- > <PUBCHEM_HEAVY_ATOM_COUNT>
157
- 28
158
-
159
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
160
- 0
161
-
162
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
163
- 0
164
-
165
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
166
- 0
167
-
168
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
169
- 0
170
-
171
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
172
- 0
173
-
174
- > <PUBCHEM_COMPONENT_COUNT>
175
- 1
176
-
177
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
178
- 1
179
-
180
- > <PUBCHEM_CONFORMER_ID>
181
- 002E5D3D00000002
182
-
183
- > <PUBCHEM_MMFF94_ENERGY>
184
- 80.3163
185
-
186
- > <PUBCHEM_FEATURE_SELFOVERLAP>
187
- 35.554
188
-
189
- > <PUBCHEM_SHAPE_FINGERPRINT>
190
- 10165383 225 16415485986953010190
191
- 10319926 262 18058169424035782462
192
- 10369192 42 15051726543292916800
193
- 10670039 82 18200327545923213572
194
- 10906281 52 18057895649867017661
195
- 11135609 201 15338536324847099130
196
- 11595378 159 18201717319497628190
197
- 11796584 16 17749110019365581923
198
- 12403259 415 16845581876858947100
199
- 12596602 18 18260827107814962608
200
- 12643181 29 12612749117190799728
201
- 12892183 10 18271525295718393830
202
- 13583140 156 17968950815018651404
203
- 14028597 1 18261402101078228889
204
- 14251751 18 17822292443673494243
205
- 14840074 17 17561364014981031701
206
- 14848178 5 17676491661412242818
207
- 15052358 14 12035440628009522266
208
- 15183329 4 15213292036740865423
209
- 15788980 27 15864076472447099478
210
- 17349148 13 18187658989151621839
211
- 17857418 61 17603586352367235294
212
- 17980427 23 18341621390771692341
213
- 20511986 3 17603854629046608330
214
- 21033648 29 17275106085459116858
215
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216
- 21307412 95 13768206052318376848
217
- 21756936 100 12319443390637250780
218
- 21987440 362 14856915918817921791
219
- 22440779 20 11237421801546349868
220
- 23559900 14 17677609942453089317
221
- 23569914 2 13971130681185212178
222
- 23572383 38 18113617863437556386
223
- 2747138 104 17917438677908722926
224
- 3009799 131 18343010074384445125
225
- 32027 91 13623525754274275808
226
- 339767 52 18259700116459237370
227
- 3459 83 13190602928671523656
228
- 376196 1 16836862539256145969
229
- 392239 28 18340208587096559898
230
- 4015057 19 15791739645189242156
231
- 404807 14 16666809914308254690
232
- 439807 62 17314520425400599331
233
- 44062 13 11169924887102916856
234
- 469060 322 17917723408881821403
235
- 5104073 3 17774449252669976002
236
- 53917941 68 18194683666728041437
237
- 57527295 17 18268126727358287263
238
- 613672 6 18270975625761920207
239
- 633830 44 13110960899398832748
240
- 6442390 28 16917349238661391422
241
-
242
- > <PUBCHEM_SHAPE_MULTIPOLES>
243
- 548.46
244
- 14.2
245
- 2.32
246
- 2.14
247
- 12.36
248
- 0.18
249
- -0.14
250
- 5.81
251
- -1.43
252
- -1.95
253
- -1.04
254
- 0.13
255
- -0.5
256
- -0.79
257
-
258
- > <PUBCHEM_SHAPE_SELFOVERLAP>
259
- 1187.716
260
-
261
- > <PUBCHEM_SHAPE_VOLUME>
262
- 304.8
263
-
264
- > <PUBCHEM_COORDINATE_TYPE>
265
- 2
266
- 5
267
- 10
268
-
269
- $$$$
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
 
data/structure/davis_mol3d_sdf/3062316.sdf DELETED
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- 3062316
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- -10.1566 0.0177 1.1233 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -10.5548 -0.0189 -0.6064 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -11.2131 -1.9614 1.3658 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -0.7782 -1.5056 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -2.9527 4.4440 0.3755 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -2.4090 4.2142 -1.3031 H 0 0 0 0 0 0 0 0 0 0 0 0
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- -1.2353 4.1760 0.0298 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 3.2996 1.7376 0.0195 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 5.2739 1.0598 -0.0067 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 9.6932 -0.1958 2.0380 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 7.7807 0.1281 3.3257 H 0 0 0 0 0 0 0 0 0 0 0 0
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- 6.4144 -0.8018 2.7033 H 0 0 0 0 0 0 0 0 0 0 0 0
61
- 6.4418 0.9786 2.5591 H 0 0 0 0 0 0 0 0 0 0 0 0
62
- 9.5237 -0.3741 -2.2349 H 0 0 0 0 0 0 0 0 0 0 0 0
63
- 10.8267 -0.3983 -0.1415 H 0 0 0 0 0 0 0 0 0 0 0 0
64
- 1 29 1 0 0 0 0
65
- 2 23 1 0 0 0 0
66
- 2 24 1 0 0 0 0
67
- 3 18 1 0 0 0 0
68
- 3 47 1 0 0 0 0
69
- 4 28 2 0 0 0 0
70
- 5 12 1 0 0 0 0
71
- 5 13 1 0 0 0 0
72
- 5 16 1 0 0 0 0
73
- 6 14 1 0 0 0 0
74
- 6 15 1 0 0 0 0
75
- 6 17 1 0 0 0 0
76
- 7 17 2 0 0 0 0
77
- 7 21 1 0 0 0 0
78
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79
- 8 21 2 0 0 0 0
80
- 9 20 1 0 0 0 0
81
- 9 23 1 0 0 0 0
82
- 9 48 1 0 0 0 0
83
- 10 23 2 0 0 0 0
84
- 10 26 1 0 0 0 0
85
- 11 25 1 0 0 0 0
86
- 11 28 1 0 0 0 0
87
- 11 53 1 0 0 0 0
88
- 12 14 1 0 0 0 0
89
- 12 34 1 0 0 0 0
90
- 12 35 1 0 0 0 0
91
- 13 15 1 0 0 0 0
92
- 13 36 1 0 0 0 0
93
- 13 37 1 0 0 0 0
94
- 14 38 1 0 0 0 0
95
- 14 39 1 0 0 0 0
96
- 15 40 1 0 0 0 0
97
- 15 41 1 0 0 0 0
98
- 16 18 1 0 0 0 0
99
- 16 42 1 0 0 0 0
100
- 16 43 1 0 0 0 0
101
- 17 19 1 0 0 0 0
102
- 18 44 1 0 0 0 0
103
- 18 45 1 0 0 0 0
104
- 19 20 2 0 0 0 0
105
- 19 46 1 0 0 0 0
106
- 21 22 1 0 0 0 0
107
- 22 49 1 0 0 0 0
108
- 22 50 1 0 0 0 0
109
- 22 51 1 0 0 0 0
110
- 24 26 2 0 0 0 0
111
- 24 28 1 0 0 0 0
112
- 25 27 2 0 0 0 0
113
- 25 29 1 0 0 0 0
114
- 26 52 1 0 0 0 0
115
- 27 30 1 0 0 0 0
116
- 27 31 1 0 0 0 0
117
- 29 32 2 0 0 0 0
118
- 30 33 2 0 0 0 0
119
- 30 54 1 0 0 0 0
120
- 31 55 1 0 0 0 0
121
- 31 56 1 0 0 0 0
122
- 31 57 1 0 0 0 0
123
- 32 33 1 0 0 0 0
124
- 32 58 1 0 0 0 0
125
- 33 59 1 0 0 0 0
126
- M END
127
- > <PUBCHEM_COMPOUND_CID>
128
- 3062316
129
-
130
- > <PUBCHEM_CONFORMER_RMSD>
131
- 1
132
-
133
- > <PUBCHEM_CONFORMER_DIVERSEORDER>
134
- 1
135
- 151
136
- 180
137
- 145
138
- 163
139
- 50
140
- 72
141
- 57
142
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143
- 79
144
- 185
145
- 87
146
- 97
147
- 113
148
- 62
149
- 101
150
- 43
151
- 128
152
- 210
153
- 111
154
- 162
155
- 58
156
- 179
157
- 78
158
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159
- 167
160
- 143
161
- 212
162
- 156
163
- 28
164
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165
- 165
166
- 223
167
- 118
168
- 89
169
- 181
170
- 37
171
- 42
172
- 166
173
- 202
174
- 94
175
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176
- 22
177
- 224
178
- 209
179
- 75
180
- 198
181
- 226
182
- 30
183
- 141
184
- 170
185
- 52
186
- 84
187
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188
- 207
189
- 49
190
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191
- 153
192
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193
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194
- 211
195
- 188
196
- 183
197
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198
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199
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200
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201
- 225
202
- 137
203
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204
- 131
205
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206
- 171
207
- 150
208
- 125
209
- 206
210
- 120
211
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212
- 184
213
- 85
214
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215
- 92
216
- 123
217
- 216
218
- 193
219
- 66
220
- 59
221
- 53
222
- 154
223
- 44
224
- 70
225
- 115
226
- 194
227
- 149
228
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229
- 220
230
- 213
231
- 144
232
- 215
233
- 24
234
- 191
235
- 96
236
- 41
237
- 159
238
- 172
239
- 40
240
- 116
241
- 86
242
- 32
243
- 69
244
- 208
245
- 47
246
- 138
247
- 122
248
- 51
249
- 186
250
- 218
251
- 71
252
- 201
253
- 21
254
- 217
255
- 80
256
- 54
257
- 177
258
- 63
259
- 192
260
- 106
261
- 110
262
- 178
263
- 129
264
- 214
265
- 112
266
- 219
267
- 39
268
- 204
269
- 48
270
- 197
271
- 142
272
- 45
273
- 38
274
- 203
275
- 34
276
- 82
277
- 68
278
- 173
279
- 195
280
- 199
281
- 76
282
- 176
283
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284
- 14
285
- 26
286
- 83
287
- 168
288
- 105
289
- 148
290
- 88
291
- 104
292
- 205
293
- 155
294
- 152
295
- 16
296
- 130
297
- 77
298
- 95
299
- 64
300
- 107
301
- 33
302
- 23
303
- 200
304
- 99
305
- 102
306
- 158
307
- 169
308
- 174
309
- 175
310
- 65
311
- 190
312
- 126
313
- 18
314
- 100
315
- 19
316
- 29
317
- 114
318
- 134
319
- 93
320
- 160
321
- 127
322
- 140
323
- 8
324
- 6
325
- 222
326
- 164
327
- 67
328
- 61
329
- 81
330
- 31
331
- 20
332
- 109
333
- 182
334
- 187
335
- 11
336
- 55
337
- 12
338
- 103
339
- 90
340
- 132
341
- 121
342
- 9
343
- 10
344
- 5
345
- 36
346
- 13
347
- 27
348
- 17
349
- 157
350
- 74
351
- 15
352
- 25
353
- 2
354
- 161
355
- 117
356
- 3
357
- 35
358
- 4
359
- 7
360
-
361
- > <PUBCHEM_MMFF94_PARTIAL_CHARGES>
362
- 41
363
- 1 -0.18
364
- 10 -0.57
365
- 11 -0.55
366
- 12 0.27
367
- 13 0.27
368
- 14 0.37
369
- 15 0.37
370
- 16 0.27
371
- 17 0.41
372
- 18 0.28
373
- 19 -0.15
374
- 2 -0.08
375
- 20 0.41
376
- 21 0.48
377
- 22 0.14
378
- 23 0.46
379
- 24 -0.05
380
- 25 0.12
381
- 26 0.08
382
- 27 -0.14
383
- 28 0.71
384
- 29 0.18
385
- 3 -0.68
386
- 30 -0.15
387
- 31 0.14
388
- 32 -0.15
389
- 33 -0.15
390
- 4 -0.57
391
- 46 0.15
392
- 47 0.4
393
- 48 0.4
394
- 5 -0.81
395
- 52 0.15
396
- 53 0.37
397
- 54 0.15
398
- 58 0.15
399
- 59 0.15
400
- 6 -0.84
401
- 7 -0.62
402
- 8 -0.62
403
- 9 -0.58
404
-
405
- > <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
406
- 9.2
407
-
408
- > <PUBCHEM_PHARMACOPHORE_FEATURES>
409
- 13
410
- 1 11 donor
411
- 1 3 acceptor
412
- 1 3 donor
413
- 1 4 acceptor
414
- 1 5 cation
415
- 1 9 donor
416
- 3 6 7 17 cation
417
- 3 7 8 21 cation
418
- 3 9 10 23 cation
419
- 5 2 10 23 24 26 rings
420
- 6 25 27 29 30 32 33 rings
421
- 6 5 6 12 13 14 15 rings
422
- 6 7 8 17 19 20 21 rings
423
-
424
- > <PUBCHEM_HEAVY_ATOM_COUNT>
425
- 33
426
-
427
- > <PUBCHEM_ATOM_DEF_STEREO_COUNT>
428
- 0
429
-
430
- > <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
431
- 0
432
-
433
- > <PUBCHEM_BOND_DEF_STEREO_COUNT>
434
- 0
435
-
436
- > <PUBCHEM_BOND_UDEF_STEREO_COUNT>
437
- 0
438
-
439
- > <PUBCHEM_ISOTOPIC_ATOM_COUNT>
440
- 0
441
-
442
- > <PUBCHEM_COMPONENT_COUNT>
443
- 1
444
-
445
- > <PUBCHEM_CACTVS_TAUTO_COUNT>
446
- 11
447
-
448
- > <PUBCHEM_CONFORMER_ID>
449
- 002EBA2C00000001
450
-
451
- > <PUBCHEM_MMFF94_ENERGY>
452
- 114.0313
453
-
454
- > <PUBCHEM_FEATURE_SELFOVERLAP>
455
- 66.099
456
-
457
- > <PUBCHEM_SHAPE_FINGERPRINT>
458
- 10076449 9 18410012139759148417
459
- 10162869 55 17095524003105301100
460
- 11315181 36 16877950429433382233
461
- 12082328 90 16773519876047514232
462
- 12089408 11 17967251967059999888
463
- 14118638 360 18335701586108090442
464
- 14251764 18 17967250880401391672
465
- 14251764 46 17167861972207658139
466
- 14344974 52 13551478094579774719
467
- 15061470 23 16225760818620711903
468
- 15131766 46 15432033386472966702
469
- 15183329 4 18187368710505089764
470
- 15328684 2 17751064839640053544
471
- 15347591 1 18121497951656885430
472
- 15419008 47 17917703587998940424
473
- 15461852 350 18333732399226478780
474
- 15510794 2 16774080682991668167
475
- 16120349 18 16008750221705537478
476
- 16992752 21 18410295796700844109
477
- 18335252 98 18343019973614174878
478
- 18608769 82 18343578555622642946
479
- 19315958 150 15841559574011688687
480
- 20105231 36 17847065471450060110
481
- 21130935 74 18198059179465963162
482
- 21150785 3 17821447958597723142
483
- 21267235 1 18412263948210331909
484
- 21403212 168 10375875169472941877
485
- 22164985 6 17749104534402090895
486
- 232437 2 18411138038927662163
487
- 23729398 52 18118129302055988709
488
- 3044373 193 17704355494559681636
489
- 3092352 35 18113616769460261562
490
- 335507 130 18413388743629844549
491
- 34797466 226 17561361786752880120
492
- 3552219 110 17846223275982787201
493
- 4017518 198 17346595280169785415
494
- 54039377 194 18334858347042632391
495
- 67123 10 18410856568229737163
496
- 9663363 56 18410008841772650879
497
- 9962374 69 18334853970011826637
498
-
499
- > <PUBCHEM_SHAPE_MULTIPOLES>
500
- 638.24
501
- 38.82
502
- 2.05
503
- 1.36
504
- 21.85
505
- 1.97
506
- 0.25
507
- -15.85
508
- -1.28
509
- 3.78
510
- 0.21
511
- -4.03
512
- -0.12
513
- 0.04
514
-
515
- > <PUBCHEM_SHAPE_SELFOVERLAP>
516
- 1338.023
517
-
518
- > <PUBCHEM_SHAPE_VOLUME>
519
- 363.5
520
-
521
- > <PUBCHEM_COORDINATE_TYPE>
522
- 2
523
- 5
524
- 10
525
-
526
- $$$$