Datasets:
Zhaohan-Meng
/
InteractBind

Dataset card Data Studio Files
xet
 Community
1
pubchem_id
string
uniprot_id
string
selfies
string
smiles
string
saprot
string
fasta
string
att_site
string
label
int64
affinity
float64
Hydrogen bonding_binding_site
string
Salt Bridges_binding_site
string
π–π Stacking_binding_site
string
Cation–π_binding_site
string
Hydrophobic_binding_site
string
Van der Waals_binding_site
string
Overall_binding_site
string
753
P16213
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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LVPVYIYSPEYVSMCDSLAKIPKRASMVHSLIEAYALHKQMRIVKPKVASMEEMATFHTDAYLQHLQKVSQEEYGLGYDCPATEGIFDYAAAIGGATITAAQCLIDGMCKVAINWSGGWHHAKKDEASGFCYLNDAVLGILRLRRKFERILYVDLDLHHGDGVEDTFSFTSKVMTVSLHKFSPGFFPGTGDVSDVGLGKGRYYSVNVPIQDGIQDEKYYQICESVLKEVYQAFNPKAVVLQLGADTIAGDPMCSFNMTPVGIGKCLKYILQWQLATLILGGGGYNLANTARCWTYLTGVILGKTLSSEIPDHEFFTAYGP...
4QA1_1_k12
0
-3
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176
P31016
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6SU4_5_k12
0
-3.5
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174
Q62651
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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1DCI_1_k12
0
-2.7
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526557
P09601
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCCOCCOCCOCCO
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GNGQGRDWKMAIKRCSNVAVGVGGKSKKFGEGNFRWAIRMANVSTGREPGDIPETLDQLRLVICDLQERREKFGSSKEIDMAIVTLKVFAVAGLLNMTVSTAAAAENMYSQMGLDTRPS
4ICA_1_k12
0
-2.8
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s713
P00396
[C@H1][Branch2][Branch1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][Branch2][Ring1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=C...
CCCCCC=CCC=CCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCCC=CCCCCCCCC)CO[P@](=O)(O)OC[C@H](O)CO[P@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCC=CCCCCCCCCCCCC
HdQdTdHdAlYaHdMdVdNpPdSdPcWlPvLvTlGqAvLvSlAvLvLlMlTvSvGqLvTvMcWvFvHpFvNvSdMnTvLsLnMvIvGsLvTvTsNnMvLvTsMvYvQvWvWvRvDvVvIlRcEcSpTlFvQvGpHsHcTdPvAvVnQlKvGvLvRvYvGvMlIvLvFvIlIvSvEvVvLvFvFlTvGvFlFlWvAlFlYcHvScSqLvAqPpTdPvEvLqGvGrChWfPpPgTpGpIaHdPaLdNqPlLvEpVvPvLvLvNlTlSvVlLlLvAvSlGlVvSlIlTvWqAlHlHvScLlMlEvGvDnRlKvHsMvLlQvAs...
HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSFENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPHK
5ZCQ_8_k12
2
-5.9
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753
Q01853
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PNRLIVDEAINEDNSVVSLSQPKMDELQLFRGDTVLLKGKKRREAVCIVLSDDTCSDEKIRMNRVVRNNLRVRLGDVISIQPCPDVKYGKRIHVLPIDDTVEGITGNLFEVYLKPYFLEAYRPIRKGDIFLVRGGMRAVEFKVVETDPSPYCIVAPDTVIHCEGEPIEVGYDDIGGCRKQLAQIKEMVELPLRHPALFKAIGVKPPRGILLYGPPGTGKTLIARAVANETGAFFFLINGPEIMSKLAGESESNLRKAFEEAEKNAPAIIFIDELDAIAPKRETHGEVERRIVSQLLTLMDGLKQRAHVIVMAATNRPNSI...
8HL7_1_k12
0
-3.7
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444241
P03366
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C[C@]12CC[C@H]3[C@@H](CCC4C=C(O)CC[C@@]43C)[C@@H]1CC[C@@H]2O
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2AM9_1_k12
1
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60070166
P35270
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Nc1ccc(S(=O)(=O)NC2NC=CS2)cc1
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GLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAERSGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYD
4J7U_4_k12
2
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s218
Q06547
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CC1=CC=C[C@@H](NC(=O)[C@@H]2CCCN2)N1
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5RWK_2_k12
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s850
P21359
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8FDZ_1_k12
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s95
Q9P4V2
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4N6Z_2_k12
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162428511
P02945
[S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][NH0][Branch1][C][CH3][CH3]
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8A92_1_k12
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447315
C0LTL9
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2I2D_1_k12
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174
P84801
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2NUO_2_k12
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50946647
P42556
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COCCNC(=O)COc1ccc(F)cc1
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7FO0_1_k12
2
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s313
A9BHI9
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NC1NC(O)=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2N1
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3O3P_1_k12
1
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753
Q8IBS5
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2XRF_2_k12
0
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s73
P19156
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8V37_1_k12
1
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s727
Q16658
[CH2][NH0][Branch1][C][H][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][=C][CH2][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N]
COc1cc(CC2=C(N)N[C@H](N)NC2)cc(OC)c1OC
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4G8Z_1_k12
1
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s420
P06280
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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5ZJD_1_k12
1
-10.8
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62551
P04058
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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VGSVAALLTVVFYIAAVMATNLYGATFPEWFGDLSKSLYTLFQVMTLESWSMGIVRPVMNVHPNAWVFFIPFIMLTTFTVLNLFIGIIVDAM
5BZB_2_k12
0
-3.5
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79025
Q66A90
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][P]
OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
MdLdIdVpPqYdNkLdPwLaPaGlGfVdVdPaRqMkLkIkTkIwLkGwTaVfKaPaNpAwNaRkIkAwLkDfFqQdRqGdNpDkVgAqFwHiFwNmPwRgFcNdEdNvNhRaRtVkIiVwCiNfTiLaLdDpNnNdWtGdRdEiEdRiQdSrVpFhPpFhEdShGgKgPiFkKmIwQmVwLgVdEhPdDfHwFtKwViAdVmNpDpAhHtLgLdQtYdNgHgRpVdKdKsLrNsEsIsStKmLiGtIiShGtDrIiDgLtTdSdAiSdYmTdMgId
MLIVPYNLPLPGGVVPRMLITILGTVKPNANRIALDFQRGNDVAFHFNPRFNENNRRVIVCNTLLDNNWGREERQSVFPFESGKPFKIQVLVEPDHFKVAVNDAHLLQYNHRVKKLNEISKLGISGDIDLTSASYTMI
4LBJ_3_k12
0
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176
Q7NDN8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6HYZ_3_k12
0
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8117
P30795
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TLSITSNFDAGAIDVVSCDSPDAIRLRVRGDNRSEFAQWFYYRLTGARGERCVMTFENAAECAYPSGWRNYSAVASYDRVDWFRVPTTFDGKTMTIDHTPEFDSIYYAYFEPYSEERHAAFLGAVQQLPQASVVELGRTVEGRPMSLLTLGTPETAPKKKVWIIARQHPGESMAEWFVEGLVKRLAGWGDWAGDPVARKLYDRVTFHIVPNMNPDGSVHGNLRTNAAGANLNREWMAPDAERSPEVLAVRDAIHAIGCDMFFDIHGDEDLPYVFVAGSEMLPSFTEQQGKEQTAFIEAFKVASPDFQTEHGYKEDALKLA...
4B6Z_4_k12
0
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15451724
P19549
[NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=CH0][Branch1][Branch1][CH0][Ring1][=Branch2][=OH0][NH0][Branch1][C][CH3][CH2][NH0][Ring1][Branch2][H]
CN1CNc2c1c(=O)n(C)c(=O)n2C
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NVAELKKSFNRHLHFTLVKDRNVATTRDYYFALAHTVRDHLVGRWIRTQQHYYDKCPKRVYYLSLEFYMGRTLQNTMINLGLQNACDEAIYQLGLDIEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEYGIFNQKIRDGWQVEEADDWLRYGNPWEKSRPEFMLPVHFYGKVEHTNTGTKWIDTQVVLALPYDTPVPGYMNNTVNTMRLWSARAPNDFNLRDFNVGDYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKASKFGSTGTVFDAFPDQVAIQLNDTHPALA...
3DD1_6_k12
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445184
Q9R1E6
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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3NKM_1_k12
2
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168325976
P29274
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OC[C@]1(F)O[C@@H](F)[C@H](O)[C@@H](O)[C@@H]1O
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3IJ9_1_k12
0
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8117
406687
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3LR2_1_k12
0
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446996
P00415
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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6B94_4_k12
0
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s4
P07342
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DMDTSFVGLTGGQIFNEMMSRQNVDTVFGYPGGAILPVYDAIHNSDKFNFVLPKHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVVTPMADAFADGIPMVVFTGQVPTSAIGTDAFQEADVVGISRSCTKWNVMVKSVEELPLRINEAFEIATSGRPGPVLVDLPKDVTAAILRNPIPTKTTLPTSRAQDEFVMQSINKAADLINLAKKPVLYVGAGILNHADGPRLLKELSDRAQIPVTTTLQGLGSFDQEDPKSLDMLGMHGCATANLAVQNADLIIAVGARFDDRVTGNISKFAPEARRAAAEGRGGIIHFEVSP...
1T9A_4_k12
1
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174
P15121
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2CZQ_1_k12
0
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s80
Q57IS0
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6TAN_1_k12
1
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46926211
T2KPJ7
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6D41_2_k12
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447053
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6RUS_1_k12
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B0V8G0
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679
O42652
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7HIK_1_k12
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8200
Q73RG3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
GdSdHdMdTdYdPqTkNdLkEdIkIaGfGaQdGdGaSaSkFdSdFqTfGcElNaNpGlAwSfLwEfKkIkWkVwWaVaGaGqWqQaIgKaAkVmRwAtWaLtSpDvGgRdDiEdTiFfGaVaPhSdGdSgHiQdEmYdVgFdTdPfGlEkCfFwTpSwLkSkLwWfGyNsGvApGrTfRyLtGaAkIiKwFtKaTiNpKvGgGdEiFdFiAdHgMrTdSnWgGdLtKdTdEiYgPiMgDdVqGaSlGrYtCwLgGaIkViGaRgGgGdSnDgIhDrCmMmGiFtMmFhLrNhAaVfQpSaTkVeLwTdNpVkNdYfPvTc...
GSHMTYPTNLEIIGGQGGSSFSFTGENNGASLEKIWVWVGGWQIKAVRAWLSDGRDETFGVPSGSHQEYVFTPGECFTSLSLWGNGAGTRLGAIKFKTNKGGEFFAHMTSWGLKTEYPMDVGSGYCLGIVGRGGSDIDCMGFMFLNAVQSTVLTNVNYPTINQLIPKVATEEIKSVSFENKTSVKQEQKVETSKKVIKTSSWSMTKSFSSTFSVEVSAGIPEIAEVSTGFSISFGVESTHSLEQTDEKNETLTTTVEVPPKKKVDVHITIGRASFDLPYTGTVKITCKNGSVLQYETKGQYKGVAYTDIKVNTVEKDLGS...
5DI0_2_k12
0
-4.8
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8179
P17931
[OH0][Branch1][=Branch1][CH2][CH2][OH0][CH2][CH3][CH2][CH2][OH0][CH2][CH3]
CCOCCOCCOCC
NdRdVdMfLdPaKfAaAdGfCdGpAvGaSdMfIdQfRwTaPwKdIwQdVwYdSwRlHdPqAaEdNaGpKdSkNtFkLiNkCiYkVtSkGqFgHpPdSdDdIkEdVkDfLkLdKkNqGrEhRgIdEpKpVkEdHkSdDfLwSfFhSdKpDlWrSiFiYmLmLmYiYmTdEiFdTgPdTdEdKpDiEkYiAwCmRwVmNdHdVpTvLdSpQdPiKdIiVdKiWhDdRsDpGaSqGlSkHkSkMkRkYkFkYwTkSwVkSqRaPqGpRpGdEgPiRwFiIkSmVwGiYdViDqDlThQtFfVwRiFfDtSpDpApApSdPtRw...
NRVMLPKAAGCGAGSMIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNGERIEKVEHSDLSFSKDWSFYLLYYTEFTPTEKDEYACRVNHVTLSQPKIVKWDRDGSGSHSMRYFYTSVSRPGRGEPRFISVGYVDDTQFVRFDSDAASPREEPRAPWIEQEGPEYWDRNTQICKTNTQTDRESLRNLRGCYNQSEAGSHTLQRMYGCDVGPDGRLLRGHNQFAYDGKDYIALNEDLSSWTAADTAAQITQRKWEAARVAEQLRTYLEGTCVEWLRRYLENGKETLQRADPPKTHVTHHPISDHEATLRCW...
9C6X_1_k12
0
-2.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
174
P06276
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdPdSdPlYkVdEkFdDfRlRvQvWqRlAvLlRlMpSpTqPdLdApLdTdEqEvErLlVvGvLlRdGdLpGqEaQpIdDgLvLvEcVcErEsVpYvLrPsLvAlRvLvIvHvLvQvVlAvAvRvQqRvLvFvAqAvTvAcEvFvLvGvEhPdQrQdNdPpDvRfPgVqPaFaIeIeGeVeAaGeSfVdAqVlGcKrSsTsTvAqRsVsLnQqAvLsLnAcRpWdDvHvHrPfRfVeDaLeVaTeTqDlGlFfLfYdPfNvAvEvLcQvRvRvNpLnMpHlRqKrGqFaPpEvSrYgNpRqRvAlLvMqRvFqVlTvScVl...
EPSPYVEFDRRQWRALRMSTPLALTEEELVGLRGLGEQIDLLEVEEVYLPLARLIHLQVAARQRLFAATAEFLGEPQQNPDRPVPFIIGVAGSVAVGKSTTARVLQALLARWDHHPRVDLVTTDGFLYPNAELQRRNLMHRKGFPESYNRRALMRFVTSVKSGSDYACAPVYSHLHYDIIPGAEQVVRHPDILILEGLNVLQTGPTLMVSDLFDFSLYVDARIEDIEQWYVSRFLAMRTTAFADPESHFHHYAAFSDSQAVVAAREIWRTINRPNLVENILPTRPRATLVLRKDADHSINRLRLRKL
2ZSD_2_k12
0
-2.3
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1005
Q15PR4
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1088
O18823
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4QFU_2_k12
0
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447053
P95125
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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3C2S_3_k12
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s84
Q8BHN3
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3I5A_1_k12
2
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P58154
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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s236
Q8L7W8
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3RT6_1_k12
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1183
P12497
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COc1cc(C=O)ccc1O
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7XWV_2_k12
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s726
P29476
[NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Branch1][C][CH3][CH1][=CH0][Ring1][O][CH0][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][=CH1][CH1][=CH1][Ring1][#Branch2]
CNCc1cccc(C2=CC(C)=CC(N)N2)c1
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7TSA_3_k12
1
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753
Q99835
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FDS_3_k12
0
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8117
Q96PN6
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4CLW_2_k12
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Q9X248
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5PRA_1_k12
0
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91885522
P97275
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5ADZ_2_k12
1
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444205
P01870
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444205
P11609
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174
P15090
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7ZUC_1_k12
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1DRU_1_k12
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10635
P50120
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7ZU2_2_k12
1
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445395
P00720
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2FDX_1_k12
1
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753
P21836
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdKdHaRaPaSeVeVeWeLeHeNwAaEaCpTcGvClTvEvAlAlIqRlTdIvKvPpYhIpDvAcLcIcLvDpThIhSpLdDqYaQdEvTvIdMdAdAdAdGaEvArArEvAvAsLnHvQcAqLcEpGdKpDvGaYhYaLyVeVyEeGaGwLqPqTpIpDpGnGqQvWvGiMdVdAnGpHdPrMvIlEvTvTvKlKsAsAvApKrAhKpGaIyIeCyIfGeTlCcSqAlYfGnGpVdQcKcAaKpPpNnPpSrQpAtKgGhVnScEvAsLnGvVdKqThIqNyIqPyGfCsPgPhNhPsIcNqFvVvGvAqVvVvHcVcLv...
AKHRPSVVWLHNAECTGCTEAAIRTIKPYIDALILDTISLDYQETIMAAAGEAAEAALHQALEGKDGYYLVVEGGLPTIDGGQWGMVAGHPMIETTKKAAAKAKGIICIGTCSAYGGVQKAKPNPSQAKGVSEALGVKTINIPGCPPNPINFVGAVVHVLTKGIPDLDENGRPKLFYGELVHDNCPRLPHFEASEFAPSFDSEEAKKGFCLYELGCKGPVTYNNCPKVLFNQVNWPVQAGHPCLGCSEPDFWDTMTPFYEQGKHRPSVVWLHNAECTGCTEAAIRTIKPYIDALILDTISLDYQETIMAAAGEAAEAALH...
4UEQ_1_k12
0
-4.2
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5232593
P31800
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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QKIHVGPGELDDYYGFWSGGHQGEVRVLGVPSMRELMRIPVFNVDSATGWGLTNESRHIMGDSAKFLNGDCHHPHISMTDGKYDGKYLFINDKANSRVARIRLDIMKCDKMITVPNVQAIHGLRLQKVPHTKYVFANAEFIIPHPNDGKVFDLQDENSYTMYNAIDAETMEMAFQVIVDGNLDNTDADYTGRFAAATCYNSEKAFDLGGMMRNERDWVVVFDIHAVEAAVKAGDFITLGDSKTPVLDGRKKDGKDSKFTRYVPVPKNPHGCNTSSDGKYFIAAGKLSPTCSMIAIDKLPDLFAGKLADPRDVIVGEPELG...
3SBR_1_k12
0
-3.2
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90655273
P06276
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
DdIdIwIfAqTaKpNqGgKiVeRdGwMdQwLdTdVdFpGnGfTiVkTtAkFqLaGwIaPaYlAfQdPqPcLaGfRlLsRfFqKaKaPtQhSgLdThKhWdSyDdIyWhNyArTyKdYhAdNaSaCeCdQaNdIaDdQdSpFdPpGpFfHcGlSrEcMlWfNaPdNdThDhLySdEsDrCfLlYtLkNmVkWmIaPaApPpKqPaKaNaAaTaVeLeIeWeIdYeGdGdGlFlQgThGgTdScSpLrHpVlYnDdGqKnFlLlAcRhVpEvRrVhImVyVmSyMtNhYfRhVgGfAcLrGqFaLqAdLpPfGpNdPrEsAn...
DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGESAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVN...
7QBR_4_k12
0
-3.8
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s590
Q9NUW8
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][O][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][CH1][=CH1][CH1][=CH0][Ring1][N][CH0][Ring2][Ring1][Branch1][=OH0]
O=C(O)c1c[nH]c2c(S(O)(O)O)cccc2c1=O
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6DJG_1_k12
1
-7.3
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753
P0DTC2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EVQLVESGGGVVQPGRSLRLSCAASAFTFSSYDMHWVRQAPGKGLEWVAVISYDGSNKYYADSVKGRFTISRDNSKNTLYLQMNSLRAEDTAVYYCAKDGGKLWVYYFDYWGQGTLVTVSSASTKGPSVFPLAPSGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKRVEPDIQMTQSPSSLSASVGDRVTITCRASQSISSYLNWYQQKPGKAPKLLIYAASSLQSGVPSRFSGSGSGTDFTLTISSLQPEDFATYYCQQSYSTLALTFGGGTKV...
7QNW_1_k12
0
-4.5
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s102
P27521
[NH0][Branch1][C][H][Branch2][Ring2][Ring2][CH0][=CH1][CH0][=CH0][Branch1][Branch1][CH1][=CH1][Ring1][=Branch1][C@H1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][CH2][NH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][H][C@@H1][Ring1][#C][CH2][CH2][Ring1][=N][CH1][NH0][Branch1][C][H][CH2][CH0][Branch1][=Branch2][C@][Bra...
CC(=O)NCC(=O)N1[C@@H]2CC[C@H]1c1ccc(NC3NCC(C(F)(F)F)=C(NC4CCC4)N3)cc12
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3776
Q8TZE8
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5B5U_1_k12
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s150
P16083
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3O73_2_k12
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62551
Q5A4W8
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCO
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4XT0_3_k12
0
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78225169
P0DTC1
[CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@@H1][Branch1][#C][CH2][C@H1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][Ring1][#Branch1][CH2][OH0][H][=Branch1][C][=OH0][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][H][CH2][C@@H1][Branch1][C][CH3][CH3]
COC(=O)N[C@@H](CC(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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GFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
8E61_2_k12
2
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s781
P10733
[C@H1][Branch2][Ring1][=Branch1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][N][OH0][CH2][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3][OH0][H][Branch1][#Branch2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC(=O)OC[C@@H](CO[P@@](=O)(O)OCC[N+](C)(C)C)OC(=O)CCCC
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ATYAQALQSVPETQVSQLDNGLRVASEQSSQPTCTVGVWIDAGSRYESEKNNGAGYFVEHLAFKGTKNRPGNALEKEVESMGAHLNAYSTREHTAYYIKALSKDLPKAVELLADIVQNCSLEDSQIEKERDVILQELQENDTSMRDVVFNYLHATAFQGTPLAQSVEGPSENVRKLSRADLTEYLSRHYKAPRMVLAAAGGLEHRQLLDLAQKHFSGLSGTYDEETVPTLSPCRFTGSQICHREDGLPLAHVAIAVEGPGWAHPDNVALQVANAIIGHYDCTYGGGAHLSSPLASIAATNKLCQSFQTFNICYADTGLLG...
5OKD_5_k12
2
-5.3
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444205
Q1XA76
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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CFMGSLALLALVCTNRIQYYFLYPHVTKLDEVAATRLTFPAVTFCNLNEFRFSRVTKNDLYHAGELLALLNNRYEIPDTQTADEKQLEILQDKANFRNFKPKPFNMLEFYDRAGHDIREMLLSCFFRGEQCSPEDFKVVFTRYGKCYTFNAGQDGKPRLITMKGGTGNGLEIMLDIQQDEYLPVWGETDETSFEAGIKVQIHSQDEPPLIDQLGFGVAPGFQTFVSCQEQRLIYLPPPWGDCKATTGDSEFYDTYSITACRIDCETRYLVENCNCRMVHMPGDAPYCTPEQYKECADPALDFLVEKDNEYCVCEMPCNVT...
4FZ0_1_k12
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753
267854
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2ZMA_1_k12
0
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s436
P9WQG1
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1HSG_1_k12
1
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448332
P00720
[C@][Branch1][C][CH3][Branch1][C][CH3][NH0][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][Branch1][C][CH3][CH0][Branch1][Ring2][CH2][SH0][H][=CH1][Ring1][=C]
CC1(C)C=C(CS)C(C)(C)N1O
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1ZYT_2_k12
0
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284
P56817
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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SNAVQREDGSWLLDGLIAVPELKDTLGLRAVPEEEKGVYHTLSGMIMWLLGRLPQTGDITFWENWRLEVIDMDSKRIDKVLATKI
2PLS_3_k12
0
-1.7
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307
Q5NVQ3
[CH1][=CH1][CH0][Branch1][Branch1][CH1][=CH1][CH1][=OH0][=CH1][CH1][=CH1][Ring1][#Branch2]
O=CC=Cc1ccccc1
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6AGN_3_k12
0
-3.9
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174
P0A405
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EYPTVSEIPVGEVRLYQIADGVWSHIATQSFDGAVYPSNGLIVRDGDELLLIDTAWGAKNTAALLAEIEKQIGLPVTRAVSTHFHDDRVGGVDVLRAAGVATYASPSTRRLAEVEGNEIPTHSLEGLSSSGDAVRFGPVELFYPGAAHSTDNLVVYVPSASVLYGGCAIYELSRTSAGNVADADLAEWPTSIERIQQHYPEAQFVIPGHGLPGGLDLLKHTTNVVKAHTNR
6YRP_1_k12
0
-1.8
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57496888
P00396
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CCCCCCCCCCCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@](=O)(O)OC[C@@H](O)CO
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3X2Q_4_k12
1
-8.2
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174
P29476
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SRSLVISTINQISEDSKEFYFTLDNGKTMFPSNSQAWGGEKFENGQRAFVIFNELEQPVNGYDYNIQVRDITKVLTKEIVTMDDEENTEEKIGDDKINATYMWISKDKKYLTIEFQYYSTHSEDKKHFLNLVINNKTDDEYINLEFRHNSERDSPDHLGEGYVSFKLDKIEEQIEGKKGLNIRVRTLYDGIKNYKVQFP
4PQX_1_k12
0
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s129
P02945
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3PRC_4_k12
1
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8117
Q6YMS4
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4R7O_2_k12
0
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174
P33981
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5EHY_1_k12
0
-2.3
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8200
Q5YS38
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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MEPFRIVIPQADLDDLHRRLDATRWPSEIPGTGWSRGVPLDYLKELVGYWRDGYDWRAAEDRLNTVPQFTTEIDGTNVHFMHIRSAEPDALPMIITHGWPGSVAEFLDVIDPLTNPRAHGGDPADAFHLVIPSLPGFGFSGPTPEPGWNLPRVASAWAELMRRLGYSRYAVQGGDLGAWTSLTLSGVDHEHVVGTHVNFLITPPSGDPADLAGLGEQDLARLQLLAEFGAEGSGYMKIQSTRPQTLSYSLTDSPVGQLAWVVEKFMEWGDTDKSPEDAVDRDRLLTNVMIYWLTATAGSSAHFYYEISDVLPTAPTPPPP...
5F4Z_6_k12
0
-3.8
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753
Q7NDN8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPTMGALHEGHLALVRAAKRVPGSVVVVSIFVNPMQFDLDAYPRTPDDDLAQLRAEGVEIAFTPTTAAMYPDGLRTTVQPGPLAAELEGGPRPTHFAGVLTVVLKLLQIVRPDRVFFGEKDYQQLVLIRQLVADFNLDVAVVGVPTVREADGLAMSSRNRYLDPAQRAAAVALSAALTAAAHAATAGAQAALDAARAVLDAAPGVAVDYLELRDIGLGPMPLNGSGRLLVAARLGTTRLLDNIAIEIGTAIPAFHPGELNVYSAPGDVADVSRALRLTGRRVMLVPT...
4G5F_2_k12
0
-4.5
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92209620
P05024
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3H6M_1_k12
1
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8172
P10253
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5KZW_8_k12
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753
Q6T1X6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3MS8_1_k12
0
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s735
P05154
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O[C@H]1[C@H](O)[C@@H](COS(O)(O)O)OC[C@@H]1NS(O)(O)O
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3DY0_2_k12
2
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174
Q9JUV5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2YK7_1_k12
0
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8117
P39633
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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ALNLFLSTQTIIKEALRKLGYPGDMYELMKEPQRMLTVRIPVKMDNGSVKVFTGYRSQHNDAVGPTKGGVRFHPEVNEEKVKALSIWMTLKCGIANLPYGGGKGGIICDPRTMSFGELERLSRGYVRAISQIVGPTKDIPAPDVYTNSQIMAWMMDEYSRLREFDSPGFITGKPLVLGGSQGRETATAQGVTICIEEAVKKKGIKLQNARIIIQGFGNAGSFLAKFMHDAGAKVIGISDANGGLYNPDGLDIPYLLITNEELLEKDCDILVPAAISNQITAKNAHNIQASIVVERANGPTTIDATKILNERGVLLVPDIL...
3K92_1_k12
0
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444205
P07260
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5MJ3_5_k12
0
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57138572
P29254
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4L6V_2_k12
1
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176
P54764
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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7SR2_1_k12
0
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79718
Q5SIY4
[CH2][Branch1][N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCOCCO
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SMKVAVLPGDGIGPEVTEAALKVLRALDEAEGLGLAYEVFPFGGAAIDAFGEPFPEPTRKGVEEAEAVLLGSVGGPKWDGLPRKIRPETGLLSLRKSQDLFANLRPAKVFPGLERLSPLKEEIARGVDVLIVRELTGGIYFGEPRGMSEAEAWNTERYSKPEVERVARVAFEAARKRRKHVVSVDKANVLEVGEFWRKTVEEVGRGYPDVALEHQYVDAMAMHLVRSPARFDVVVTGNIFGDILSDLASVLPGSLGLLPSASLGRGTPVFEPVHGSAPDIAGKGIANPTAAILSAAMMLEHAFGLVELARKVEDAVAKAL...
2Y3Z_2_k12
0
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65082
P55245
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OC(=O)CCC(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
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5OCH_1_k12
1
-9.9
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12374
974453
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDCAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYKN
5JGV_2_k12
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753
E5Y7I4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5FCR_1_k12
0
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