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
679
O34919
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNrFiLwViQgArGpLhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKeFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPpNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYfDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGLVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7B83_1_k12
0
-2.5
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8117
P03369
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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LFTGVVPILVELDGDVNGHKFSVRGEGEGDATNGKLTMKFICTTGKLPVPWPTLVTTLVLCFARYPDHMKQHDFFKSAMPEGYVQERTISFEDDGYYKTRAEVKFEGDTLVNRIELKGIDFKEDGNILGHKLEYNLNSHNAYITADKQKNGIRSNFKIRLNVEDGSVQLADHYQQNTPIGDGPVLLPDNHYLSTQNALSKDPNEKRDHMVLLEFVTASGIT
7A7R_2_k12
0
-3.5
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s750
P00363
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Ring2][=Branch2][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][O][OH0][Ring2][Ring1][Ring...
NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MKAPVRVAVTGAAGQIGYSLLFRIAAGEMLGKDQPVILQLLGSERSFQALEGVVMELEDCAFPLLAGLEATDDPKVAFKDADYALLVGAAPRKAGMERRDLLQVNGKIFTEQGRALAEVAKKDVKVLVVGNPANTNALIAYKNAPGLNPRNFTAMTRLDHNRAKAQLAKKTGTGVDRIRRMTVWGNHSSTMFPDLFHAEVDGRPALELVDMEWYEKVFIPTVAQRGAAIIQARGASSAASAANAAIEHIRDWALGTPEGDWVSMAVPSQGEYGIPEGIVYSFPVTAKDGAYRVVEGLEINEFARKRMEITAQELLDEMEQ...
1WZI_1_k12
2
-7
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s679
P26664
[CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH0][Branch1][C][BrH0][CH1][=CH1][Ring1][#Branch1][=CH1][CH0][Branch1][N][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH1][Ring1][#Branch1][=CH1][CH1][=CH1][Ring2][Ring1][=Branch2]
O=S(=O)(Nc1cccc(C2C=CC=CN2)c1)c1ccc(Br)cc1
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DAELATRAIPELTKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILAYGNQESKLIILASGGPQALVNIMRTYTYEKLLWTTSRVLKVLSVCSSNKPAIVEAGGMQALGLHLTDPSQRLVQNCLWTLRNLSDAATKQEGMEGLLGTLVQLLGSDDINVVTCAAGILSNLTCNNYKNKMMVCQVGGIEALVRTVLRAGDREDITEPA...
7ZRB_1_k12
2
-6.1
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892
P12821
[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][Ring1][OH0][H][C@@H1][Ring1][S][OH0][H]
O[C@H]1[C@H](O)[C@@H](O)[C@H](O)[C@@H](O)[C@H]1O
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4S3G_2_k12
2
-5.6
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753
O34925
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SVHIGAEKGQIADTVLLPGDPLRAKFIAETYLENVECYNEVRGMYGFTGTYKGKKISVQGTGMGVPSISIYVNELIQSYDVQNLIRVGSCGAIRKDVKVRDVILAMTSSTDSQMNRVAFGSVDFAPCADFELLKNAYDAAKDKGVPVTVGSVFTADQFYNDDSQIEKLAKYGVLGVEMETTALYTLAAKHGRKALSILTVSDHVLTGEETTAEERQTTFHDMIDVALHSVS
4DA6_1_k12
0
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64960
P00698
[CH2][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][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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3SP3_1_k12
2
-5.2
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679
O60885
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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2WU6_2_k12
0
-2.6
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s40
P26446
[C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Rin...
NC1=C2NCN([C@H]3O[C@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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1A26_1_k12
1
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC
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6GAI_3_k12
0
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s189
P95649
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NC(=[NH2+])NCCC[C@@H](NC(=O)[C@@H](CCCNC(N)=[NH2+])NC(=O)CCCCCNC(=O)[C@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O)C(N)=O
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3BWJ_1_k12
2
-6.2
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753
P60475
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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IQEPPTNGKVLLKTTAGDIDIELWSKEAPKACRNFIQLCLEAYYDNTIFHRVVPGFIVQGGDPTGTGSGGESIYGAPFKDEFHSRLRFNRRGLVAMANAGSHDNGSQFFFTLGRADELNNKHTIFGKVTGDTVYNMLRLSEVDIDDDERPHNPHKIKSCEVLFNPFDDIIPRE
4R3E_1_k12
0
-3.9
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755358
A0A0G3FWY4
[NH0][Branch1][=C][CH0][=Branch1][C][=OH0][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][Branch1][C][H][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][C][CH3][=CH1][CH1][=CH1][Ring1][Branch2]
Cc1cccc(NC(=O)CN2CCOCC2)c1C
LdYdFdQdSdMpFdSpYpDvQvFvFvRvDvKvIqMvEvKcKvQvDqHlTnYrRdVdFdKwTdVwNaRaWdAlDvAdYpPpFwAtQaHgFvShKdDiVfSgVeWfCaSaNlDlYqLaGsMlSlRnHpPpQlVlLvQvAlTlQvEvTlLcQvRvHpGnVwGfAlGpGaTaRcNvIpSsGsTdSdKvFlHqVvEvLlEqQvEvLlAcEvLlHlQvKfDaStAkLhLwFfSqSfCvFlVlAvNqDqSlTlLlFlTlLvAqKqIvLfPpGlCeEaIeYeSeDeAlGlNdHdApSsMnIlQnGnIpRlNvSsGvAhAhKyFdVyFd...
LYFQSMFSYDQFFRDKIMEKKQDHTYRVFKTVNRWADAYPFAQHFSKDVSVWCSNDYLGMSRHPQVLQATQETLQRHGVGAGGTRNISGTSKFHVELEQELAELHQKDSALLFSSCFVANDSTLFTLAKILPGCEIYSDAGNHASMIQGIRNSGAAKFVFRHNDPDHLKKLLEKSNPKIPKIVAFETVHSMDGAICPLEELCDVSHQYGALTFVDEVHAVGLYGSRGAGIGERDGIMHKIDIISGTLGKAFGCVGGYIASTRDLVDMVRSYAAGFIFTTSLPPMVLSGALESVRLLKGEEGQALRRAHQRNVKHMRQLLM...
5QQT_2_k12
2
-5.3
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7156966
Q57834
[C@H1][Branch1][=Branch2][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][H][Branch1][Ring1][OH0][H][CH2][CH2][CH2][CH3]
CCCC[C@H](O)[C@H](O)CO
AdLdLdSpFpEpRpKvYlRlVdRaGdGlTaLpIpGdGgDpLpFqDqFdWdVdGvPpYdFrVqGgFpFlGnVvSqAlIvFvFlIvFvLqGlVvSvLlIlGvYvAlAqSvQpGdPdTdWdDpPqFqApIdSkIqNaPaPaDdLcKvYcGfLaGdAaAdPdLsLnEhGhGnFsWvQvAsInTvVvCsAvLlGsAnFlIvSsWvMlLsRvElVsEsIvScRrKsLnGvIhGdWsHvVvPsLvAlFsCvVlPvIvFvMlFlCcVlLqQqVpFpRlPsLvLlLvGgShWsGnHsAhFaPiYdGgIpLcSrHrLvDvWsVvNvNvFl...
ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWS
5O4C_1_k12
0
-4.4
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s765
P04191
[C@@H1][C@H1][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch1][=N][OH0][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch1][C][CH3][=CH1][CH3][CH0][Branch1][C][CH3][=CH0][Ring2][Ring1][Branch2][C@@H1][OH0][CH0][=Branch1][C][=OH0][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][C@@][Ri...
CC=C(C)[C@H](O)O[C@H]1C(C)=C2[C@@H]3OC(=O)[C@@](C)(O)[C@@]3(O)[C@@H](OC(=O)CCC)C[C@](C)(OC(C)=O)[C@@H]2[C@@H]1OC(=O)CCCCCCC
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
3AR9_1_k12
1
-9.2
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6503
P0A2K1
[C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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2OSW_1_k12
0
-4.5
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s743
P0DTC1
[NH0][Branch1][C][H][CH0][=CH0][Branch2][Ring2][#Branch2][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][Ring1][Branch2][NH0][CH2][C@][Branch1][C][FH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@@][Branch1][Ring2][CH2][Ring1][#Branch2][CH2][OH0][CH2][Ring1][Branch1][CH1][=CH1][C...
O=C(O)[C@@]1(F)CN(C2NCNc3[nH]c4cc(F)ccc4c32)CC12COC2
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VNSFSGYLKLTDNVYIKNADIVEEAKKVKPTVVVNAANVYLKHGGGVAGALNKATNNAMQVESDDYIATNGPLKVGGSCVLSGHNLAKHCLHVVGPNVNKGEDIQLLKSAYENFNQHEVLLAPLLSAGIFGADPIHSLRVCVDTVRTNVYLAVFDKNLYDKLVSSFL
5SRB_1_k12
1
-8.2
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155294439
O15357
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8117
P59322
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s716
Q9AGP8
[CH0][Branch2][Ring1][N][C@@H1][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][Branch1][=Branch2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H][OH0][H][=CH1][CH1][=CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ri...
NC1NC(=O)C2=C(NC=C(CNc3ccc([C@H](O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
SdTaPwRqIeVeIeIeGdAlGfIlVqGsTlNlLlAcDvElLlVvTvRvGpWhNqNnIyTeVyLeDaQlGaPdLlNlMqPrGfGaSqTlSnHpAdPfGfLwVfFdQlTqNdPlSdKlTlMsAnSvFlAlKvYvTlVlEvKvLqLqSvLlTdEdDpGhVdSgCqFwNdQqVqGwGaLkEeVfAdTqTdEpTlRvLlAlDvLlKlRvKsLcGlYsAcAqAfWnGvIfEdGkRdLkLaSaPlAvErCvQcEvLqYpPvLlLfDpGsEvNrItLgGiGmLiHiVgPrSrDtGgLgAgSnArAsRvAsVsQvLsLsIvKvRvTsEv...
STPRIVIIGAGIVGTNLADELVTRGWNNITVLDQGPLNMPGGSTSHAPGLVFQTNPSKTMASFAKYTVEKLLSLTEDGVSCFNQVGGLEVATTETRLADLKRKLGYAAAWGIEGRLLSPAECQELYPLLDGENILGGLHVPSDGLASAARAVQLLIKRTESAGVTYRGSTTVTGIEQSGGRVTGVQTADGVIPADIVVSCAGFWGAKIGAMIGMAVPLLPLAHQYVKTTPVPAQQGRNDQPNGARLPILRHQDQDLYYREHGDRYGIGSYAHRPMPVDVDTLGAYAPETVSEHHMPSRLDFTLEDFLPAWEATKQLLPAL...
1PJ6_1_k12
1
-9.2
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s770
Q04439
[CH0][Branch1][C][BrH0][=CH0][CH0][=Branch1][=N][=CH0][Branch1][C][BrH0][CH0][Branch1][C][BrH0][=CH0][Ring1][=Branch2][BrH0][NH0][Branch1][=Branch2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][NH0][Ring1][P][H]
NCCCN1CNc2c(Br)c(Br)c(Br)c(Br)c21
SdGaPfVaPfSdRaAaRpVpYlTgDcVlNvTvHpRdPdRpEvYlWaDvYlEvSpHdVdVdEdWaGdNeQcDvDqYkQdLfVdRaKfLlGaRdGdKpYfSwEtVkFtEwAiIaNrInTvNvNrEaKtVkViVkKtIqLgKdPdVdKdKpKsKlIvKsRnElIvKsIlLlEvNlLcRaGpGaPqNqIaIwThLfAdDgIwVhKaDdPpVpSvRrTgPiAmLtViFtEhHdVdNdNsTaDwFqKvQnLcYlQvTvLdTaDlYvDlIvRlFqYvMlYlEsIvLlKsArLlDvYvCsHvSnMnGqIkMaHqRqDaVdKdPrHrNq...
SGPVPSRARVYTDVNTHRPREYWDYESHVVEWGNQDDYQLVRKLGRGKYSEVFEAINITNNEKVVVKILKPVKKKKIKREIKILENLRGGPNIITLADIVKDPVSRTPALVFEHVNNTDFKQLYQTLTDYDIRFYMYEILKALDYCHSMGIMHRDVKPHNVMIDHEHRKLRLIDWGLAEFYHPGQEYNVRVASRYFKGPELLVDYQMYDYSLDMWSLGCMLASMIFRKEPFFHGHDNYDQLVRIAKVLGTEDLYDYIDKYNIELDPRFNDILGRHSRKRWERFVHSENQHLVSPEALDFLDKLLRYDHQSRLTAREAMEH...
5OWH_1_k12
2
-7
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174
P16144
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdVaPfDeTePwTpRaLwVdFwSdAdLpGdPqTfSkLiRkViSfWtQdEqPtRdCdEpRaPdLwQqGwYkSkVkEwYkQdLfLpNvGdGdEdLiHdRiLdNtIgPrNdPsApQdTgSiVdVmVdEgDrLhLdPaNqHtSkYmVkFmRwVmRwAiQgSdQpEvGgWiGyRgEiRdEiGdVmIdThId
MVPDTPTRLVFSALGPTSLRVSWQEPRCERPLQGYSVEYQLLNGGELHRLNIPNPAQTSVVVEDLLPNHSYVFRVRAQSQEGWGREREGVITI
4WTW_2_k12
0
-2.8
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0]
s763
Q8CM25
[CH0][=Branch1][C][=OH0][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][=CH0][NH0][Branch1][C][H][CH0][=Branch2][Branch1][#Branch2][=CH1][CH0][=N+1][Branch1][C][H][CH0][=Branch2][Ring2][=Branch1][=CH1][CH0][=CH0][Branch1][C][CH3][CH0][Branch1][Ring1][CH2][CH3][=CH0][Branch2][Ring1][Ring1][CH1][=CH0][N+...
C=CC1=C(C)c2cc3[nH]c(c(CCC(=O)OCC=C(C)CCCC(C)C)c3C)c3c4[nH+]c(cc5[nH]c(cc1[nH+]2)c(C)c5CC)C(C)=C4C(=O)[C@@H]3C(=O)OC
RdEcScAdNdLcWnEvRvFvCvNqWvVqTlSvTqDfNvRhLhYdVfGhWdFlGvVvIqMqIvPvTlLvLvAqAlTvIvClFqVvIvAqFqIqAdAaPwPfVeDqIlDeGaIdRqEdPgVhSrGqShLnLvYvGdNyNdIqIqTrGfAgVqVaPfSaSyNvAvIcGqLpHpFdYdPaIcWvEpAdApSdLnDnEvWcLrYhNsGsGnPsYvQvLsInIlFvHsFvLlLsGnAvSvCsYvMlGvRrQvWcEvLsScYvRrLvGvMhRdPgWlIvCsVvAlYsSvAlPvLsAlSlAsFcAlVqFqLpIlYlPsIvGlQpGrSg...
RESANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGME...
1W5C_1_k12
1
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176
Q9QSR3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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2P3C_2_k12
0
-2.9
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174
P00396
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MFINRWLFSTNHKDIGTLYLLFGAWAGMVGTALSLLIRAELGQPGTLLGDDQIYNVVVTAHAFVMIFFMVMPIMIGGFGNWLVPLMIGAPDMAFPRMNNMSFWLLPPSFLLLLASSMVEAGAGTGWTVYPPLAGNLAHAGASVDLTIFSLHLAGVSSILGAINFITTIINMKPPAMSQYQTPLFVWSVMITAVLLLLSLPVLAAGITMLLTDRNLNTTFFDPAGGGDPILYQHLFWFFGHPEVYILILPGFGMISHIVTYYSGKKEPFGYMGMVWAMMSIGFLGFIVWAHHMFTVGMDVDTRAYFTSATMIIAIPTGVKV...
5X19_1_k12
0
-1.8
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s1062
Q5HII6
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7WQ0_3_k12
1
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s593
P16094
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CC(=O)CCc1cccc(C2NC3=CC(N)=CCC3=C(NCCc3ccccc3)N2)c1
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5O8U_1_k12
1
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5232593
Q5HII6
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3FH7_1_k12
0
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8117
A0A0E4AFG7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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GSHMSNISLIVGLGNPGSEYAQTRHNAGFWFVEQLADKYGITLKNDPKFHGISGRGNIEGHDVRLLLPMTYMNRSGQSVVPFSKFYQIAPEAILIAHDELDMNPGVIRLKTGGGHGGHNGLRDIVPHIGPNFHRLRIGIGHPGSKERVSGHVLGKAPSNEQSLMDGAIDHALSKVKLLVQGQVPQAMNQINAYKPA
6IVV_2_k12
0
-2.6
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445184
P15291
[CH2][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][#C]
OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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LPACPEESPLLVGPMLIEFNMPVDLELVAKQNPNVKMGGRYAPRDCVSPHKVAIIIPFRNRQEHLKYWLYYLHPVLQRQQLDYGIYVINQAGDTIFNRAKLLNVGFQEALKDYDYTCFVFSDVDLIPMNDHNAYRCFSQPRHISVAMDKFGFSLPYVQYFGGVSALSKQQFLTINGFPNNYWGWGGEDDDIFNRLVFRGMSISRPNAVVGTTRHIRHSRDKKNEPNPQRFDRIAHTKETMLSDGLNSLTYQVLDVQRYPLYTQITVDIGTPS
2AES_2_k12
0
-4.5
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753
Q9I6R6
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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SSHHHHHHSNSMPDNTIQWDKDADGIVTLTMDDPSGSTNVMNEAYIESMGKAVDRLVAEKDSITGVVVASAKKTFFAGGDVKTMIQARPEDAGDVFNTVETIKRQLRTLETLGKPVVAAINGAALGGGLEIALACHHRIAADVKGSQLGLPEVTLGLLPGGGGVTRTVRMFGIQNAFVSVLAQGTRFKPAKAKEIGLVDELVATVEELVPAAKAWIKEELKANPDGAGVQPWDKKGYKMPGGTPSSPGLAAILPSFPSNLRKQLKGAPMPAPRAILAAAVEGAQVDFDTASRIESRYFASLVTGQVAKNMMQAFFFDLQA...
8OPY_2_k12
0
-3.1
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66141
Q9XB59
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CC(=O)N1CCC[C@H]1C(=O)O
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1NX8_1_k12
2
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s1081
P00760
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O=C1NC(=O)[C@@H](C2=C(c3ccc(F)cc3)NN(c3ccccc3)C2)N1
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3PYY_4_k12
1
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s491
P12821
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NC1=C2NCN([C@@H]3O[C@@H](C[C@@H](N)CC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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3PDN_2_k12
1
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15600
Q9UBW5
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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4Y9H_2_k12
0
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679
Q9Y697
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCS
5RFA_1_k12
0
-2
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753
Q9AR73
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4QNY_1_k12
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447315
Q6P179
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5KW7_1_k12
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90655273
P79958
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2DXW_3_k12
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356
P60052
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH2][CH3]
CCCCCCCC
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6WM5_1_k12
0
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174
P0DOX8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4DCQ_1_k12
0
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446996
P11926
[CH2][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][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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DTICIGYHANNSTDTVDTVLEKNVTVTHSVNLLEDSHNGKLCKLKGIAPLQLGKCNIAGWLLGNPECDLLLTASSWSYIVETSNSENGTCYPGDFIDYEELREQLSSVSSFEKFEIFPKTSSWPNHETTGVTAACSYAGASSFYRNLLWLTKKGSSYPKLSKSYVNNKGKEVLVLWGVHHPPTGTEQQSLYQNADAYVSVGSSKYNRRFTPEIAARPKVRGLASRMNYYWTLLEPGDTITFEATGNLIAPWYAFALNRGSGSGIITSDAPVHDCNTKCQTPHGAINSSLPFQNIHPVTIGECPKYVRSTKLRMATGLRNI...
5VMG_2_k12
0
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284
P62972
[CH1][=Branch1][C][=OH0][OH0][H]
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6W9S_1_k12
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174
P16094
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7S6S_1_k12
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LSLLVIGSLAFDDIETPFGRSDNTLGGSSTYIALSASYFTDEPIRMVGVVGSDFGKEHFDLLHAKNIDTRGIQVIEDGKTFRWAGRYHYDMNTRDTLDTQLNVFAEFDPHVPQYYRDSKFVCLGNIDPELQLKVLDQIDDPKLVVCDTMNFWIEGKPEELKKVLARVDVFIVNDSEARLLSGDPNLVKTARIIREMGPKTLIIKKGEHGALLFTDNGIFAAPAFPLESIYDPTGAGDTFAGGFIGHLARCGNTSEAEMRKAVLYGSAMASFCVEQFGPYRYNDLDLLEVDDRYQSFLELS
3KD6_2_k12
1
-9.3
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90255
P21802
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
COCCOCCOCCOCCOCCO
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7BYU_2_k12
0
-4.3
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[0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,1,0,0,0,0,0,0,0]
176
P01857
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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RFLKVKNWETDVVLTDTLHLKSTLETGCTEHICMGSIMLPSDVRTKDQLFPLAKEFLDQYYSSIKRFGSKAHMDRLEEVNKEIESTSTYQLKDTELIYGAKHAWRNASRCVGRIQWSKLQVFDARDCTTAHGMFNYICNHVKYATNKGNLRSAITIFPQRTDGKHDFRVWNSQLIRYAGYKQPDGSTLGDPANVQFTEICIQQGWKAPRGRFDVLPLLLQANGNDPELFQIPPELVLEVPIRHPKFDWFKDLGLKWYGLPAVSNMLLEIGGLEFSACPFSGWYMGTEIGVRDYCDNSRYNILEEVAKKMDLDMRKTSSLW...
6NGX_2_k12
0
-3.1
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s515
P0A2K1
[NH0][Branch1][C][H][C@@H1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)[C@H](C)NC=C1COP(=O)(O)O
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7JLL_4_k12
1
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8117
P95629
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7MYB_4_k12
0
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s311
Q12866
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NC1NC=CC(Oc2ccc(NC(=O)c3c[nH]cc(-c4ccc(F)cc4)c3=O)cc2F)=C1Cl
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7XHY_2_k12
1
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P03950
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s697
P29475
[CH0][Branch2][Ring1][=N][CH0][=CH1][CH1][CH0][=Branch2][Ring1][C][=CH0][Branch1][C][CH3][CH1][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#Branch2][H][CH1][=CH1][Ring1][#C][=CH1][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][Branch1][O][OH0][CH2][CH0][=CH1][SH0][CH2][NH0][Ring1][Branch1][H]...
CC1=C2C=CC(c3ccc(OCC4=CSCN4)c(CN)c3)=CC2NC(N)=C1
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6POB_3_k12
1
-9.8
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s849
P33334
[NH0][Branch2][Branch2][N][CH0][Branch2][Branch2][#Branch1][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch2][#Branch1][#Branch1][CH0][Branch2][#Branch1][C][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch2][Branch1][P][CH0][Branch2][Branch1][N][NH0][Branch1][C][H][CH0][=CH0][CH0][=Branch2][Ring1][Ring1][=CH0][Branch1][N][S@@][Br...
Cc1ccc(C(=O)Nc2ccc(S(O)(O)O)c3cc(S(O)(O)O)cc(S(O)(O)O)c23)cc1NC(=O)c1cccc(NC(=O)Nc2cccc(C(=O)Nc3cc(C(=O)Nc4ccc(S(O)(O)O)c5cc(S(O)(O)O)cc(S(O)(O)O)c45)ccc3C)c2)c1
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6Z7B_4_k12
1
-10.1
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174
P00698
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3MXU_1_k12
0
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445621
B2CML6
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N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@@H]1O
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5VNC_3_k12
2
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s555
O14556
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CC(C)C[C@@H](NC(=O)OC1CC2(CCNCC2)C1)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
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7T46_1_k12
1
-8.4
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12000813
Q05769
[C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][#Branch2]
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GSVLQKEGIEISEGTGYDLSKEPGAATVKALEQGTIVISYKTTSENAIQSLLSVGNGTKGNQDRHFHLYITNAGGVGMELRNTDGEFKYTLDCPAAVRGSVSNTVALKADKENKQYKLFANGELIATLDQEAFKFISDITGVDNVMLGGTMRQGTVAYPFGGSIERMQVYRDVLSDDELIAVTGGSVLQKEGIEISEGTGYDLSKEPGAATVKALEQGTIVISYKTTSENAIQSLLSVGNGTKGNQDRHFHLYITNAGGVGMELRNTDGEFKYTLDCPAAVRGRVSNTVALKADKENKQYKLFANGELIATLDQEAFKFI...
6ER3_3_k12
2
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753
P42371
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1FY9_1_k12
0
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444205
P00415
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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6KFB_3_k12
0
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s875
P00519
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7W7Y_1_k12
1
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s108
P18266
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4OCG_1_k12
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753
Q01651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6KCN_3_k12
0
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2093
Q9UKU7
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6RF0_1_k12
1
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s76
Q8BW75
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6F32_1_k12
1
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444205
P05164
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][CH3][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][C]
CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
VdNdClEqTpSdCpVdQcQdPpPqCwFdPfLaKqIdPdPdNpDdPpRpIdKpNpQsAnDdCtIfPgFdFgRqSaCdPwApCdPpGpSdNpIpTdIdRtNaQhIdNdAlLaTdSlFfVlDqApSlMqVaYqGaSrEdEdPvLlAnRvNvLqRdNpMpSvNfQwLlGqLaLgAdVfNdQpRvFfQaDfNvGpRaAtLaLaPhFaDdNpLdHpDdDfPlCqLcLlTlNdRvSvAlRpIqPgChFgLrAgGnDdTpRqScSlEqMfPqElLsTsSlMvHnTrLlLlLnRrEqHlNsRlLqAsTvEvLlKcSvLqNcPvRvWdDt...
VNCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPG...
5QJ2_1_k12
0
-4.4
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5414
Q9UBT2
[CH2][Branch1][O][CH2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCCCCCCCOCCOCCOCCOCCO
GdIqNlQqSqGdDaKdAfGfSdTwVpYdSdAdKdGfTkStLkEgVkGkGwRwAwEkAwRkLwSkLdKfDpGnKdAiQdDtNpStRkVtRkLiNkFmLkGiKkAgEdIpNdDpSfLkYiGkViGwFiYwEmGkEmFaTdTdNdDqQvGpKhNpAdSdNgNpSdLmDdNtRqYwTgYwAiGwImGgGgTdYaGfEiVkTiYaGtKkNdDaGaAwLcGpVvIvTlDsFqTaDnIrMdSnYpHdGdNpTpAfAaEdKdIdAdVnAhDgRiVdDhNqMkLmAwYtKwGdQdFdGpDqLkGtVkKiAkSmYwRhFdAfDdRkNfAf...
GINQSGDKAGSTVYSAKGTSLEVGGRAEARLSLKDGKAQDNSRVRLNFLGKAEINDSLYGVGFYEGEFTTNDQGKNASNNSLDNRYTYAGIGGTYGEVTYGKNDGALGVITDFTDIMSYHGNTAAEKIAVADRVDNMLAYKGQFGDLGVKASYRFADRNAVDAMGNVVTETNAAKYSDNGEDGYSLSAIYTFGDTGFNVGAGYADQDDQNEYMLAASYRMENLYFAGLFTDGELAKDVDYTGYELAAGYKLGQAAFTATYNNAETAKETSADNFAIDATYYFKPNFRSYISYQFNLLDSDKVGKVASEDELAIGLRYDFH
5ONU_2_k12
2
-5
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8900
B2VBI7
[CH2][Branch1][Ring2][CH2][CH2][CH3][CH2][CH2][CH3]
CCCCCCC
AdApTcGvWvVvVvLvFlVvAvVvAlLvVvVlWlFqVvSlLqDqMlRfHaLaVfGdPdDqElGlRfYlAlEqIqSlRlEvMcFlAvSvGvDdWqVqTfIgRdYtNlAnLfKgYfFlEqKwPfPcFpHlMsWvVqTlVsVvGlYcEvLvFpGnLrGdErWsQsAlRlLvAlVlAsLvSlGlLvLlGlIlGvVlSlMlMvAlAlRcRvWaFvGnAnRqAlAsAlFqTlGnLlAqLlLlAlAqPlMcWsSsVvAvAsHsFhNrThLlDlMsTnLlAlGsVlMvSsClVlLlAsFlMlLsMqGlQpHdPpDpAdSdVlAvArRv...
AATGWVVLFVAVALVVWFVSLDMRHLVGPDEGRYAEISREMFASGDWVTIRYNALKYFEKPPFHMWVTVVGYELFGLGEWQARLAVALSGLLGIGVSMMAARRWFGARAAAFTGLALLAAPMWSVAAHFNTLDMTLAGVMSCVLAFMLMGQHPDASVAARRGWMVACWAAMGVAILTKGLVGIALPGLVLVVYTLVTRDWGLWRRLHLALGVVVMLVITVPWFYLVSVRNPEFPNFFFIHEHWQRYTSNRSGSVFYFLPLVIGGFLPWAGIFPKLWTAMRAPRFRPALMAGIWAIAIFVFFSISRSKLPGYIVPVIPALG...
5F15_1_k12
0
-2.9
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15906
Q838S2
[SH0][Branch1][Branch1][CH2][CH2][OH0][H][SH0][CH2][CH2][OH0][H]
OCCSSCCO
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1QUG_1_k12
0
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593006
Q23760
[CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][Ring1][OH0][CH3][=CH1][Ring1][N]
COc1ccc(O)c(OC)c1
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6CH6_2_k12
2
-5.7
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1005
Q99JB4
[CH0][=Branch1][C][=CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H]
C=C(OP(=O)(O)O)C(=O)O
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LELTQSRVQKIWVPVDHRPSLPRSCGPNSPTVIVMVGLPARGKTYISKKLTRYLNWIGVPTKVFNVGEYRREAVKQYSSYNFFRPDNEEAMKVRKQCALAALRDVKSYLAKEGGQIAVFDATNTTRERRHMILHFAKENDFKAFFIESVCDDPTVVASNIMEVKISSPDYKDCNSAEAMDDFMKRISCYEASYQPLDPDKCDRDLSLIKVIDVGRRFLVNRVQDHIQSRIVYYLMNIHVQPRTIYLCRHGENEHNLQGRIGGDSGLSSRGKKFASALSKFVEEQNLKDLRVWTSQLKSTIQTAEALRLPYEQWKALNEID...
2DWO_1_k12
2
-5.4
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163263
P47895
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C=C[C@](C)(O)CC[C@@H]1[C@@]2(C)CCCC(C)(C)[C@@H]2CC[C@@]1(C)O
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8CF9_2_k12
1
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s641
P06396
[C@H1][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH1][Branch1][N][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCC=C[C@@H](O)[C@@H](COP(=O)(O)O)NC(O)CCCCCCCCCCC
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4NTI_2_k12
0
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174
P43133
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3L1K_1_k12
0
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176
P50120
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8D6N_2_k12
0
-3.4
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s32
Q5UPZ9
[C@H1][Branch2][Ring1][Branch2][NH0][Branch2][Ring1][Ring1][CH0][=Branch1][C][=OH0][NH0][CH2][C@H1][Branch1][#Branch1][OH0][C@@H1][Branch1][C][CH3][CH3][CH2][Ring1][Branch2][H][CH2][CH2][CH2][CH2][CH0][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][CH0][Branch2][Ring2][Ring1][C@@H1][NH0][Branch1][C][H][CH1][Branch2][Ring1][C][N...
CC(C)OC1CN(C(=O)N[C@H]2CCCCc3cc([C@H]4C=CNC(NC5=CNN(C)C5)N4)ccc32)C1
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GSWEIDPKDLTFLKELGTGQFGVVKYGKWRGQYDVAIKMIKEGSMSEDEFIEEAKVMMNLSHEKLVQLYGVCTKQRPIFIITEYMANGCLLNYLREMRHRFQTQQLLEMCKDVCEAMEYLESKQFLHRDLAARNCLVNDQGVVKVSDFGLSRYVLFPVRWSPPEVLMYSKFSSKSDIWAFGVLMWEIYSLGKMPYERFTNSETAEHIAQGLRLYRPHLASEKVYTIMYSCWHEKADERPTFKILLSNILDVMDEE
7LTY_1_k12
1
-10.3
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753
C3LNK4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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QTPTGIYYEVRGDTIYMINVTSGEETPIHLFGVNWFGFETCNHVVHGLWKRNWEDMLLQIKSLGFNAIRLPFCTESVKPGTQPIGIDYSKNPDLRGLDSLQIMEKIIKKAGDLGIFVLLDYHRIGCTHIEPLWYTEDFSEEDFINTWIEVAKRFGKYWNVIGADLKNEPHSVTSPPAAYTDGTGATWGMGNPATDWNLAAERIGKAILKVAPHWLIFVEGTQFTNPKTDSSYKWGYNAWWGGNLMAVKDYPVNLPKNKLVYSPHVYGPDVYNQPYFGPAKGFPDNLPDIWYHHFGYVKLELGYSVVIGEFGGKYGHGGDP...
3W6M_1_k12
0
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s63
Q04957
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NC1=CCN([C@H]2CC[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O2)C(=O)N1
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2HVI_4_k12
2
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753
Q6GIK1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2NXV_1_k12
0
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8117
Q9WU82
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PDGLSQEQLEHRERSLQTLRDIQRMLFNYQDDAELATRAIPELTKLLNDEDQVVVNKAAVMVHQLSKKEASRHAIMRSPQMVSAIVRTMQNTNDVETARCTAGTLHNLSHHREGLLAIFKSGGIPALVKMLGSPVDSVLFYAITTLHNLLLHQEGAKMAVRLAGGLQKMVALLNKTNVKFLAITTDCLQILA
3SL9_4_k12
0
-3.2
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753
O60885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6U6L_2_k12
0
-2.7
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45088834
P60052
[CH2][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][C@H1][NH0][Branch1][C][CH3][CH2][CH2][CH2][Ring1][=Branch1]
CN1CCC[C@H]1C1=CC=CNC1
GdGpFfDpYwDaVeVeVeVeGaGqGaFlAlGsAlTlAlAlRlElCqGlLvQvGvYtRqTyLeLyLeEhAqRaSqRdLhGhGfRqTwFdTwSdRdFdAlGhQdEiIdEiFwGgGfAfWfVfHdWvLlQlPpHlVvWnAvElMcQvRvYvGvLkGdVkVdEwDdPdLqTpNpLfDdKwTeLwIeMqYeNlDvGlSdViEdStIdSdPvDvEvFlGvKvNlIqRvIvAlFvEcKqLlClHvDcAlWcEpVqFpPvRpPlHqEaPlMpFpTdEpRvAsRlEvLlDlKqSaSfVsLvDnRvIsKvTvLrGpLgSdRpLsQsQsAs...
GGFDYDVVVVGGGFAGATAARECGLQGYRTLLLEARSRLGGRTFTSRFAGQEIEFGGAWVHWLQPHVWAEMQRYGLGVVEDPLTNLDKTLIMYNDGSVESISPDEFGKNIRIAFEKLCHDAWEVFPRPHEPMFTERARELDKSSVLDRIKTLGLSRLQQAQINSYMALYAGETTDKFGLPGVLKLFACGGWNYDAFMDTETHYRIQGGTIGLINAMLTDSGAEVRMSVPVTAVEQVNGGVKIKTDDDEIITAGVVVMTVPLNTYKHIGFTPALSKGKQRFIKEGQLSKGAKLYVHVKQNLGRVFAFADEQQPLNWVQTHD...
7KHN_1_k12
2
-6.5
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753
P0C186
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdSaMlSlKaLeIdEeLdKaQeDaGpDvLvEvSvLvLcEvQpHpKqNaKfLkVeVkVeDfFaFaAaTpWvChGpPlClKvTvIcApPvLvFlKrEvLvSsEvKpYdDrAhIhFyVyKyVyDhVcDvKrLyEvEvTvAcRvKvYvNpIdSdAaMgPgTkFiIwAiIhKhNnGhEgKtVdGdDiVdVhGgAnSdIsAvKvVvEvDvMvIrKvKvFpId
GSMSKLIELKQDGDLESLLEQHKNKLVVVDFFATWCGPCKTIAPLFKELSEKYDAIFVKVDVDKLEETARKYNISAMPTFIAIKNGEKVGDVVGASIAKVEDMIKKFI
2XBI_1_k12
0
-2.5
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679
P09147
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6TDT_3_k12
0
-2.1
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996
P0DTC1
[CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
Oc1ccccc1
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5EMS_1_k12
0
-4.8
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753
P00778
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ANIVGGIAYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCRSGSTTGYQCGTITAKNVTANYAEGAVRGLTQGNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
3M7T_1_k12
0
-3.4
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679
P0AES8
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5VAC_1_k12
0
-2.1
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s108
Q81E02
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1YOA_1_k12
1
-9.9
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s685
Q04957
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#Branch1][NH0][CH1][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1...
NC1C=CN([C@@H]2O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)C(O)N1
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4DSE_1_k12
2
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8200
Q9JMA2
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OCCOCCOCCOCCO
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7B2I_4_k12
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H3ZPL1
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3WX9_1_k12
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15451724
P11086
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CN1CNc2c1c(=O)n(C)c(=O)n2C
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8R6V_3_k12
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284
O60885
[CH1][=Branch1][C][=OH0][OH0][H]
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7C2Z_1_k12
0
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657107
P02945
[CH2][C@@][Branch1][C][CH3][C@@H1][Branch1][#Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][C@H1][C@][Branch1][C][CH3][Branch1][=N][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring2][Ring1][Branch1][Ring1][=Branch2][C@@H1][Branch1][Branch2][C@H1][Branch1][C][CH...
CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
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5B35_8_k12
2
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89649815
P27756
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