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
174
O14965
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdAdPdLpPdQdLaRdAaYdTdVdDdAvSqWlLqQaPfMdAaPwLfQdVdAfDdHqTwWtQfIgGgTgEqDfLfTgAwLiLwVgQqTaApEqGaAiVeLiLeDwGqGfMaPqQvMrApGvHsLsLqDvNnMcKvLvRvGvVhAhPlQqDrLhRaLeIyLeLySqHaAqHfArDgHtArGqPnVvAvEvLsKcRvRrThGvAhHaVyAeAfNaApEqTrAqVvLcLlAqRqGqGnSaNcDaLlHfFcGhDrGnIgTgYhPdPhAdSgAhDpRhIhIdMdDaGqEdVwVdTdVdGnGrIwAtFkTgAwHhFaMqPcGaHcTh...
EAPLPQLRAYTVDASWLQPMAPLQVADHTWQIGTEDLTALLVQTAEGAVLLDGGMPQMAGHLLDNMKLRGVAPQDLRLILLSHAHADHAGPVAELKRRTGAHVAANAETAVLLARGGSNDLHFGDGITYPPASADRIIMDGEVVTVGGIAFTAHFMPGHTPGSTAWTWTDTRDGKPVRIAYADSLSAPGYQLKGNPRYPRLIEDYKRSFATVRALPCDLLLTPHPGASNWNYAVGSKASAEALTCNAYADAAEKKFDAQLARETA
6U2Y_1_k12
0
-2.3
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753
P07379
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
GdLdTaPlDvQlAlIlDvAlIlRvGlTaGvGaAlQdPfGlCaRqAsLwHlArKaGkTfLkYfRwGwTkFkTaAwTdRcDcAqVlMvLaSfAvAdPqHrLlDnGgSdTiVwPiAkLiIkRiFkStNwGgSrGrNhPnKlQfRfDlGlAfPfGgVkRiGkMiAkViKwFtTqLgPpDvGrSaTiTfDiVfSiAwQiTqAfRpLfLdVlSfSqTaPpEcGlFvIsDqLqLsKnAlMcRgPdGdLdTdTnPvLvRsLnAvTvHsLcLvTvHvPvRvLcLvGvAcLpPvLrLsRrErArNgRfIrPwApSeYsAqTqTgEkYiHw...
GLTPDQAIDAIRGTGGAQPGCRALHAKGTLYRGTFTATRDAVMLSAAPHLDGSTVPALIRFSNGSGNPKQRDGAPGVRGMAVKFTLPDGSTTDVSAQTARLLVSSTPEGFIDLLKAMRPGLTTPLRLATHLLTHPRLLGALPLLREANRIPASYATTEYHGLHAFRWIAADGSARFVRYHLVPTAAEEYLSASDARGKDPDFLTDELAARLQDGPVRFDFRVQIAGPTDSTVDPSSAWQSTQIVTVGTVTITGPDTEREHGGDIVVFDPMRVTDGIEPSDDPVLRFRTLVYSASVKLRTGV
3E4Y_1_k12
0
-3.9
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449005
P00415
[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][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2...
CCCCCCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC)OC(=O)CCCCCCCCCCCCCCCCC
HdQdTpHdAlYaHdMdVdNdPdSdPcWlPvLvTlGqAvLvSlAvLvLlMlTvSvGqLvTvMcWvFvHpFvNpSdMnTpLsLnMvIvGsLvTvTsNnMvLvTsMvYvQvWvWvRvDvVvIlRcEcSpTlFvQvGnHsHcTdPpAvVnQlKvGvLvRvYvGvMlIvLvFvIlIvSvEvVvLvFvFlTvGvFlFlWvAlFlYcHvScSqLvAqPpTdPvEvLqGvGrChWfPpPgTpGpIaHdPaLdNaPlLpEdVlPvLvLvNlTlSvVlLlLvAvSlGlVvSlIlTvWqAlHlHvScLlMlEvGpDnRlKvHsMnLlQvAs...
HQTHAYHMVNPSPWPLTGALSALLMTSGLTMWFHFNSMTLLMIGLTTNMLTMYQWWRDVIRESTFQGHHTPAVQKGLRYGMILFIISEVLFFTGFFWAFYHSSLAPTPELGGCWPPTGIHPLNPLEVPLLNTSVLLASGVSITWAHHSLMEGDRKHMLQALFITITLGVYFTLLQASEYYEAPFTISDGVYGSTFFVATGFHGLHVIIGSTFLIVCFFRQLKFHFTSNHHFGFEAAAWYWHFVDVVWLFLYVSIYWWGSFENRVAEKQKLFQEDNGLPVHLKGGATDNILYRVTMTLCLGGTLYSLYCLGWASFPH
7XMB_7_k12
2
-5.7
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6027
O54161
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O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
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3WN1_2_k12
0
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s60
P15291
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C[C@H]1NC=C(COP(=O)(O)O)C(CNc2cccc(C(=O)O)c2)=C1O
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KTNIEAYRDGLKLKTEEDFFACDRQYVCQNYAPVPVVISKGKGARVWDINGNEYYDFLAGVSSLSQGHCHPRVIAALCRQAERLTLTLRAFGNDVTGPACRFMAEMFGYDRVLLMNTGAEAGESALKIARKWAYEVKEIPPDSAKVILCNNNYWGRTITACSSSTTFDCYNNFGPFTPGFELIDYDDVGALEEALKDPNVAAFFVEPIQGEGGVNVPKPGYLKRAHELCRSKNVLLIVDEIQTGLCRTGRLLAADHDEVHPDILLLGKSLSAGVVPISAVMGRADVMDVLKPGTHGSTFGGNPLACAVAVEALTVLKDEK...
5DJ9_1_k12
1
-9.5
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8172
P14902
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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8ABX_1_k12
0
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s572
Q3YX23
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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5KX6_3_k12
1
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s290
P07986
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ATTLKEAADGAGRDFGFALDPNRLSEAQYKAIADSEFNLVVAENAMKWDATEPSQNSFSFGAGDRVASYAADTGKELYGHTLVWHSQLPDWAKNLNGSAFESAMVNHVTKVADHFEGKVASWDVVNEAFADGGGRRQDSAFQQKLGNGYIETAFRAARAADPTAKLCINDYNVEGINAKSNSLYDLVKDFKARGVPLDCVGFQSHLIVGQVPGDFRQNLQRFADLGVDVRITELDIRMRTPSDATKLATQAADYKKVVQACMQVTRCQGVTVWGITDKYSWVPDVFPGEGAALVWDASYAKKPAYAAVMEAFGA
3CUH_1_k12
1
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s429
P16113
[C@@H1][Branch2][Ring1][C][CH2][OH0][S@@][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][Branch1][Ring1][OH0][H][OH0][H][OH0][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][Branc...
CCNS(O)(O)OC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
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PGGDTIFGKIIRKEIPAKIIFEDDQCLAFHDISPQAPTHFLVIPKKHISQISAAEDADESLLGHLMIVGKKCAADLGLKKGYRMVVNEGSDGGQSVYHVHLHVLGGRQMNWPPG
1RZY_1_k12
1
-7.3
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679
P84751
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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AALKDQLIVNLLKEEQVPQNKITVVGVGAVGMACAISILMKDLADELALVDVIEDKLKGEMMDLQHGSLFLKTPKIVSSKDYSVTANSKLVIITAGARQQEGESRLNLVQRNVNIFKFIIPNVVKYSPQCKLLIVSNPVDILTYVAWKISGFPKNRVIGSGCNLDSARFRYLMGERLGVHPLSCHGWVLGEHGDSSVPVWSGVNVAGVSLKSLNPQLGTDADKEQWKDVHKQVVDSAYEVIKLKGYTSWAIGLSVADLAESIMKNLRRVHPISTMIKGLYGIKEDVFLSVPCILGQNGISDVVKVTLTPDEEARLKKSAD...
4AJJ_4_k12
0
-2
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6503
P18031
[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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7MOV_2_k12
0
-2.8
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P29723
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1060
P94678
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][OH0][H]
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7F22_1_k12
0
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869815
P0DTC1
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CSc1ccc([C@H]2NC(=O)c3ccccc3N2)cc1
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4BUA_1_k12
1
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81462
P32882
[C@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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1XA3_1_k12
2
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445395
Q02127
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4JTU_1_k12
1
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1567
P00163
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4GY7_3_k12
0
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176
Q6NXH2
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5KF0_2_k12
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169972052
P49588
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6WPJ_1_k12
2
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753
O57978
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OK9_2_k12
0
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176
P11838
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RBQ_4_k12
0
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Q02127
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679
Q09472
[OH0][=S@@][Branch1][C][CH3][CH3]
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4PZR_1_k12
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P30376
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5F84_2_k12
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3UZR_1_k12
0
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444205
Q6J8F6
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3GBM_2_k12
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s754
Q9U6Y3
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3VR1_1_k12
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165367621
O31680
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CC[C@]1(CC=C2CCCc3cc(OC)ccc32)C(=O)CC[C@@H]1O
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6IHH_2_k12
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445184
P0ABU0
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6CBJ_3_k12
0
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984
P23458
[CH2][Branch1][=Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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3AYN_4_k12
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753
P49424
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdAaEaKeVeAeVeLeLfGqGdTdSdApEcRsEvVlSrLvLqSqGsQvAlVlLqAvGlLqKvEvAvGvIhDnAyYdGyVdDhTcKvDvFpPpVlTlQcLcKvEvQvGpFhDqKaVyFeIqAsLyHdGdRdGpGgEqDaGqTpLvQlGvVsLcEvFvLvQvLhPwYyTfGkSfGhVrMqAlSsAnLqTlMlDqKqLvRnTlKvLvVlWcQvAvLvGvLaPfIaSfPdYkVdAkLaNfRpQvQvFvEvTvLdSdPlEvEvLvVcAvCvVcAvKvLlGpLdPfLkIwVkKaPaSrHrSvVqGlMiSdKtVrDgHdAsSvEcLv...
MAEKVAVLLGGTSAEREVSLLSGQAVLAGLKEAGIDAYGVDTKDFPVTQLKEQGFDKVFIALHGRGGEDGTLQGVLEFLQLPYTGSGVMASALTMDKLRTKLVWQALGLPISPYVALNRQQFETLSPEELVACVAKLGLPLIVKPSHSVGMSKVDHASELQKALVEAFQHDSDVLIEKWLSGPEFTVAILGDEVLPSIRIQPKTQYFCPSGLSDESEQQLAALALQAYHALDCSGWGRVDVMQDRDGHFYLLEVNTSPGMTSHSLVPMAARQYGLSFSQLVARILMLADMAEKVAVLLGGTSAEREVSLLSGQAVLAGLK...
5C1P_1_k12
0
-3
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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...
8117
Q2TW47
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
TdTqPaTeVeTeVeLeGaLqGdPlMqGsQvAlLqSlRlAlLlLlDvAvGvHhTaVyTeVyWdNyRpTpErSvKsAcQvAvLsRvDvRsGpAhLhSyAdPdTaPlAlArArIlAlAvShDqLeAyLeVyNeVdVaDaHlDvAvVvDvAvIrLlTvArAnGqDlAsPqAaGnRhTeVyIeGyLaShSaDdTaPlDvRsAlRvRvTvAqKvLsVsGvNvVsGrGhRgYyLkDyGkAyIkMqTdPdIsDvTcIfGqThRqGvAtSeImLeFiAeGaPdQvAvLvFcDvEvHcRcGvVsLcDvTsLtGyQdLyThWyVdGyEhDr...
TTPTVTVLGLGPMGQALSRALLDAGHTVTVWNRTESKAQALRDRGALSAPTPAAAIAASDLALVNVVDHDAVDAILTAAGDAPAGRTVIGLSSDTPDRARRTAKLVGNVGGRYLDGAIMTPIDTIGTRGASILFAGPQALFDEHRGVLDTLGQLTWVGEDHGRAAAFDMALLDLFWTSVGGFGHALMVARANGIEPSELMPHAHGIVGILSPIFTEVAQRVEDDRHSDASASVSSVASSVRHLIAASREAGVDAGLLEAFRGYVDATVAAGHGDDEISRIASEMTT
6SMT_1_k12
0
-2.3
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176
A5A6K4
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
PdQdIdTdLvWpKdRfPqLwVfTwIkKaIfGpGnQdLiKdEiAeLtLeDdTaGpAdDqDaTwVeLdEeEdMdNdLdPdGdRdWwKdPwKdMwIdGaGdIvGpGgFiIdKiVwRtQkYdDfQqItLwImEaItCvGnHrKiAfIgGtTiVyLtVyGyPdTdPpVgNgIyIhGyRpNnLgLcTvQsIsGvCdTdLdNdFd
PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNIIGRNLLTQIGCTLNF
4E43_4_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
8200
P39779
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
HdMvAlLlLvQvKlTlRvIlIlNvScMlLvQvApApApGpKdPaVdNdFpKqEvMlAqEvTsLlRcDvVsIlDvSwNwIkFwVwVaSwRlRqGfKaLtLrGyYtSdIdNdQdQdIdEdNqDvRqMvKvKvMcLvEvDvRsQgFhPdErElYvTsKvNlLlFnNqVpPpEaTkSdSwNfLdDaIlNpSdEdYdTpAsFdPdVnEvNvRsDsLvFrQdAaGfLgTkTiIkVgPfIqIdGdGpGnEdRgLtGtTiLmIiLtSgRdLhQyDdQgFqNdDpDsDsLvIvLsAvEnYsGsAsTpVsVvGsMvEnIsLvRvEnKvAv...
HMALLQKTRIINSMLQAAAGKPVNFKEMAETLRDVIDSNIFVVSRRGKLLGYSINQQIENDRMKKMLEDRQFPEEYTKNLFNVPETSSNLDINSEYTAFPVENRDLFQAGLTTIVPIIGGGERLGTLILSRLQDQFNDDDLILAEYGATVVGMEILREKAE
2GX5_3_k12
0
-2.7
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439352
Q64331
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s538
Q9WYT0
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5NTW_1_k12
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P11838
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4Y39_5_k12
0
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753
P01857
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6NGX_1_k12
0
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s136
P00918
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4NMH_1_k12
1
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13145048
Q51973
[PH0][Branch1][C][CH3][Branch1][Ring1][OH0][H][OH0][CH2][CH3]
CCOP(C)O
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5HQ3_1_k12
0
-3.7
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s688
Q02127
[CH0][Branch2][Ring1][O][CH0][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][=CH1][CH1][=CH0][Branch2][Ring2][Branch2][NH0][Branch1][C][H][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1]...
NC1NC(=O)C2=C(NC=C(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2)N1
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4PTJ_2_k12
1
-8.9
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174
P24627
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5OK2_1_k12
0
-2.5
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5288834
P0A6C0
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439427
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5JIO_2_k12
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8172
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6SXV_5_k12
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s251
Q29092
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8J43_1_k12
1
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s29
P84801
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4GX6_1_k12
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3E7V_1_k12
0
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22820300
Q9FWA3
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O=C(O)[C@H](O)[C@@H](O)[C@@H](O)[C@H](O)COP(=O)(O)O
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6FQZ_3_k12
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164607208
P0DOX7
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7YXA_4_k12
1
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160907
O69753
[C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Ring1][OH0][H][CH2][N@@+1][Branch1][C][CH3][Branch1][C][CH3][CH3]
C[N+](C)(C)C[C@@H](O)CC(=O)O
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1XL8_2_k12
0
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12388
P18357
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174
P49841
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdTaTeIeLaVaWqVaWaPaFvGnQdTdFdDdLqTpScClQcAvMpFpNnIqQdGdCyHgLyTdTnDdRcSvLcYqNqKvShHqAeVyLeIdHeHqRvDpIqSdWlDvLnTpNsLdPdQdQdAdRhPdPpFqQyKfWyIeWyMeNyLeEdSaPpTvHpThPdQdKrSpGpIcEfHfLpFgNfLfTyLeTyYcRaRpDpSgDlIqQhVdPhYfGkFaLkTdVwSdTdNdPpFdVaFdEdVqPaSaKaEdKaLaVeCeWeVeVdSaNdWdNdPcEpHfApRvVnKvYqYvNvEfLlScKvSqIdEdIyHhTyYaGyQvAvFv...
ETTILVWVWPFGQTFDLTSCQAMFNIQGCHLTTDRSLYNKSHAVLIHHRDISWDLTNLPQQARPPFQKWIWMNLESPTHTPQKSGIEHLFNLTLTYRRDSDIQVPYGFLTVSTNPFVFEVPSKEKLVCWVVSNWNPEHARVKYYNELSKSIEIHTYGQAFGEYVNDKNLIPTISACKFYLSFENSIHKDYITEKLYNAFLAGSVPVVLGPSRENYENYIPADSFIHVEDYNSPSELAKYLKEVDKNNKLYLSYFNWRKDFTVNLPRFWESHACLACDHVKRHQEYKSVGNLEKWFWN
8D0P_3_k12
0
-2.8
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s606
P03369
[NH0][Branch1][C][H][CH2][CH1][=CH1][CH0][=CH0][CH0][=Branch2][Ring2][Ring2][=CH0][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH1][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][NH0][Ring2][Ring1][Branch1][H][OH0][CH1][Ring2][Ring1][=C][R...
Oc1cccc(C2NC3=C4C=CCNC4OC3=C(N3CCOCC3)N2)c1
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GELWGIHLMPPRILVECLLPNGMIVTLECLREATLITIKHELFKEARKYPLHQLLQDESSYIFVSVTQEAEREEFFDETRRLCDLRLFQPFLKVIEPVGNREEKILNREIGFAIGMPVCEFDMVKDPEVQDFRRNILNVCKEAVDLRDLNSPHSRAMYVYPPNVESSPELPKHIYNKLDKGQIIVVIWVIVSPNNDKQKYTLKINHDCVPEQVIAEAIRKLLSSEQLKLCVLEYQGKYILKVCGCDEYFLEKYPLSQYKYIRSCIMLGRMPNLMLMAKESLYSQLPMDCFTMPSYSGETSTKSLWVINSALRIKILCATY...
4L23_1_k12
1
-8.9
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174
A0A0H2XLA2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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QAVLKFTTEIHPSCVTRQKVIGAGEFGEVYKGMLKKEVPVAIKTLKAGYTEKQRVDFLGEAGIMGQFSHHNIIRLEGVISKYKPMMIITEYMENGALDKFLREKDGEFSVLQLVGMLRGIAAGMKYLANMNYVHRDLAARNILVNSNLVCKVSDFGLKIPIRWTAPEAISYRKFTSASDVWSFGIVMWEVMTYGERPYWELSNHEVMKAINDGFRLPTPMDCPSAIYQLMMQCWQQERARRPKFADIVSILDKLIRAPDSLKTLADFDPRVSIRLPS
6FNG_1_k12
0
-2.3
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753
Q6P988
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdRaIdNaLpTdLdVlSlEpLaAfDlQvHvLlMvAvEcYlRvEpLlPvRvVlFlGvAvVqRvKvHvVvAvNvGpKdRdVlRvDnFdKpIqSdPpTaFaIdLpGdApGnHnVsTnFvFlYqDqKaLvElFqLsRqKvRvQnIqEvLsIlAvEnCcLvKvRlGpFnNpIdKdDdTnThVrQdDdInSpDvIgPdQnErFrRhGhDhYdIdPhHdEvAvSnInAvIvSrQvAvRvLsDvEvKvIcAvQvRpPqTqWpYtKhYhYsGnKhAsIvYsAd
TRINLTLVSELADQHLMAEYRELPRVFGAVRKHVANGKRVRDFKISPTFILGAGHVTFFYDKLEFLRKRQIELIAECLKRGFNIKDTTVQDISDIPQEFRGDYIPHEASIAISQARLDEKIAQRPTWYKYYGKAIYA
2FCC_1_k12
0
-3.5
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
79410
P00178
[CH0][Branch1][Branch1][CH2][CH2][OH0][H][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][CH1][=CH1][Ring1][=C]
CC(C)(C)c1ccc(CCO)cc1
GdKfLfPaPaGePdSdPfLdPpVpLpGtNpLpLpQpMdDaRpKvGvLvLvRvSvFvLvRvLgRcEvKvYgGnDqVwFhTwVdYdLdGpSnRaPiVaViVeLgCfGaTlDvArIqRcEcApLcVpDvQvAvEqAlFfSqGfRfGaKaIdAdVdVdDdPvIvFcQvGlYaGvVvIcFpArNdGsEvRsWvRvAvLlRlRvFlSvLvAvTcMlRvDpFaGcMaGdKpRdShVlElEgRvIlQlEvElAlRvCvLvVlEvEvLqRcKvSvKvGwAdLwLdDfNcTlLlLvFlHlSqIsTlSlNqIsIlCcScIqVaFlGvKgRg...
GKLPPGPSPLPVLGNLLQMDRKGLLRSFLRLREKYGDVFTVYLGSRPVVVLCGTDAIREALVDQAEAFSGRGKIAVVDPIFQGYGVIFANGERWRALRRFSLATMRDFGMGKRSVEERIQEEARCLVEELRKSKGALLDNTLLFHSITSNIICSIVFGKRFDYKDPVFLRLLDLFFQSFSLISSFSSQVFELFSGFLKYFPGTHRQIYRNLQEINTFIGQSVEKHRATLDPSNPRDFIDVYLLRMEKDKSDPSSEFHHQNLILTVLSLFFAGTETTSTTLRYGFLLMLKYPHVTERVQKEIEQVIGSHRPPALDDRAKMP...
3R1B_1_k12
2
-6
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s736
Q02127
[C@@H1][Branch1][S][NH0][Branch1][N][CH0][=Branch1][C][=OH0][CH0][=Branch1][C][=OH0][OH0][CH2][CH3][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][Ring2][Ring1][Branch2]
CCOC(=O)C(=O)N[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
QdIfSdVlRlGaLdAqGdVpEvNlVlTvEvLlKlKvNqFlNqRvHcLlHcFpTvLvVvKdDdRvNvVpAdTdPlRqDsYsYlFvAsLnAlHlTsVlRlDvHvLlVvGvRlWaIvRvTlQvQvHvYcYlEvKvDlPaKfReIeYeYeLeSdLqEaFaYqMaGfRaTdLvQlNlTsMsVsNqLqAsLcErNvAnCsDcEvAsTvYvQvLvGvLdDhMvEvEsLsEsEvIpEaEgDtAqGqLqGdNqGfGdLlGnRpLlAlAnCqFlLlDqSlMcAqTlLlGsLhAqAyYeGyYfGhIaRrYaEcFwGhIaFfNfQwKdIaCd...
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSTNFDAFPDKVAIQLNDTHPSLAI...
2F3S_2_k12
1
-8.6
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5232593
O33830
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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HMKISIIGAGSVRFALQLVGDIAQTEELSREDTHIYMMDVHERRLNASYILARKYVEELNSPVKIVKTSSLDEAIDGADFIINTAYPYDPRYHDSGSQRWDEVTKVGEKHGYYRGIDSQELNMVSTYTYVLSSYPDMKLALEIAEKMKKMAPKAYLMQTANPVFEITQAVRRWTGANIVGFCHGVAGVYEVFEKLDLDPEEVDWQVAGVNHGIWLNRFRYRGEDAYPLLDEWIEKKLPEWEPKNPWDTQMSPAAMDMYKFYGMLPIGDTVRNGSWKYHYNLETKKKWFGKFGGIDNEVERPKFHEQLRRARERLIKLAEE...
6KCX_1_k12
0
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s192
O32003
[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][Branch2][Ring2][Branch2][C@H1][Branc...
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(O)(O)O)[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@@]21C
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AMNDIVASTQLPNTIKTITNDLRKLGLKKGMTVIVHSSLSSIGWISGGAVAVVEALMEVITEEGTIIMPTQSSDLSDPKHWSRPPVPEEWWQIIRDNVPAFEPHITPTRAMGKVVECFRTYPNVVRSNHPLGSFAAWGRHAEEITVNQSLSMSLGEESPLRKIYDLDGYILLIGVGYDSNTSVGLSEVRSGACELIKVGAPIIENGERVWKEFVDMDYDSDKFVEIGVEFEQKGTVTMGKIGNAKCRLMKQRDIVDFGTEWFRK
3SLB_4_k12
2
-5.3
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82313
Q6P9V9
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7EKB_1_k12
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s710
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753
785513
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8BIC_1_k12
0
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445184
P01854
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5LGJ_2_k12
0
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439162
P42336
[CH2][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H]
O=P(O)(O)OC[C@H](O)CO
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4MTF_1_k12
0
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447053
Q6DPZ9
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
DdAcEqLqLwVfTaVaRpGqGgRiLeRgGwIdRwLdKdTfPpGlGgPiVkSiAkFfLaGfIaPaFqAfEdPqPcMaGqPlRnRqFqLaPaPtEhPgKdQhPhWdSyGdVyVdDyArTyTdFhQdSaVaCeYdQaYdVqDdTdLpYdPpGpFdEcGvTrEcMlWfNgPgNpRhEhLySdEsDrCfLwYgLkNmVkWmTfPgYpPrRqPaTpSaPaTfPfVeLeVeWeIfYeGdGdGlFqYgSgGgAdScSrLrDpVlYnDdGqRgFqLlVcQsAlEqRgThVmLyVmSyMtNhYfRhVgGfAcFsGqFaLqAdLqPpGpSd...
DAELLVTVRGGRLRGIRLKTPGGPVSAFLGIPFAEPPMGPRRFLPPEPKQPWSGVVDATTFQSVCYQYVDTLYPGFEGTEMWNPNRELSEDCLYLNVWTPYPRPTSPTPVLVWIYGGGFYSGASSLDVYDGRFLVQAERTVLVSMNYRVGAFGFLALPGSREAPGNVGLLDQRLALQWVQENVAAFGGDPTSVTLFGESAGAASVGMHLLSPPSRGLFHRAVLQSGAPNGPWATVGMGEARRRATQLAHLVGCPPNDTELVACLRTRPAQVLVNHEWHVLPQESVFRFSFVPVVDGDFLSDTPEALINAGDFHGLQVLVG...
6NTM_2_k12
0
-4.1
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s538
Q9T0N8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch2][Ring1][Ring2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][NH0][Branch1][C][H][CH2][NH0][Ring1][P][H]
COc1cccc(NC2=C3NCNC3NCN2)c1
RdPdWfPdApSlLlAvAvLqAvLvDvGvKqLkRdTqDdSpNvAqTqAvAvAqSfTdDaFqGqNrIpTgSgAaLgPeArAtVeLgYqPdSqSaTcAvDnLvVlArLvLlSqArAcNqSvTdPpGpWrPdYaTfIeAfFeRdGqRpGrHnSfLnMfGqQlArFhAtPhGnGhVyVyVyNpMqAlSsLnGcDpAdApApPpPdRqIwNdVqSdApDvGnRfYwViDkAhGfGqEnQdVwWqIlDvVvLqRvAvSsLvAvRvGqVkAhPfRqSaWaTaDlYaLgYrLtTgVpGlGvTcLqSlNfAfGgIhSfGqQqAcFqRlHq...
RPWPASLAALALDGKLRTDSNATAAASTDFGNITSALPAAVLYPSSTADLVALLSAANSTPGWPYTIAFRGRGHSLMGQAFAPGGVVVNMASLGDAAAPPRINVSADGRYVDAGGEQVWIDVLRASLARGVAPRSWTDYLYLTVGGTLSNAGISGQAFRHGPQISNVLEMDVITGHGEMVTCSKQLNADLFDAVLGGLGQFGVITRARIAVEPAPARARWVRLVYTDFAAFSADQERLTAPRASFGPMSYVEGSVFVNQSLATDLANTGFFTDADVARIVALAGERNATTVYSIEATLNYDNATAAAAAVDQELASVLGT...
3DQ0_2_k12
1
-8.1
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445184
A7J2C6
[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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NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
7LAL_1_k12
0
-3.7
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679
Q12830
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKfMdAaFdPdScGpKlVfElGlCqMwVkQwVkTaCaGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSpEvDcMfLaNpPhNpYsEvDvLsLvIvRpKdSdNqHvNrFmLwViQgAdGpNnVdQtLwRgVfIpGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPgSdGdViYgQmCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSSGFRKMAFPSGKVEGCMVQ...
7GIG_1_k12
0
-2.8
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174
Q99986
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EAKTTLFCASDAKAYEKECHNVWATHACVPTDPNPQEVVLENVTENFNMWKNDMVDQMQEDVISIWDQCLKPCVKLTNTSTLTQACPKVTFDPIPIHYCAPAGYAILKCNNKTFNGKGPCNNVSTVQCTHGIKPVVSTQLLLNGSLAEEEIVIRSKNLSDNAKIIIVQLNKSVEIVCTRPNNGDIRQAYCNISGRNWSEAVNQVKKKLKEHFPHKNISFQSSSGGDLEITTHSFNCGGEFFYCNTSGLFNDTISNATIMLPCRIKQIINMWQEVGKAIYAPPIKGNITCKSDITGLLLLRDGCNTTNNTEIFRPGGGDMR...
6MFT_6_k12
0
-2.6
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s953
P11838
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][C@@H1][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)C1=C(N2)[C@@H](O)N[C@@H](O)N1
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MKILIVYTHPNPTSFNAEILKQVQTNLSKEHTVSTLDLYAEHFDPVLQFNETHKRRDLAKVAEMEKYRDLVTWADHLIFIFPIWWSGMPAILKGFIDRVFVADFAYSYKKVGLEGHLQGKSAWIITTHNTPSFAMPFVQDYGKVLKKQILKPCAISPVKLTELTSIEKISDDERQKLLHKVAQITRNILEHHHHHHMKILIVYTHPNPTSFNAEILKQVQTNLSKEHTVSTLDLYAEHFDPVLQFNETHKRRDLAKVAEMEKYRDLVTWADHLIFIFPIWWSGMPAILKGFIDRVFVADFAYSYKKVGLEGHLQGKSAWI...
4F8Y_1_k12
1
-11.3
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753
P10635
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdNeIdVaGfGqIdEwYkSaIwNlNvAdSdLiCaStVfGaFaSwVwTaRqGvApTwKtGkFtVkTfAwGqHvCrGdTdVfNqAiTfAiRgIdGpGrAhVtVfGfTtFwAhAdRaVdFpPdGqNaDtRiAtWmVtStLgTdSpApQyThLhLaPqRwVhAdNaGpSpSdFtVqTgVaRaGeSaTdEaAdAdVfGpAaAkVkCwHwShGhRpTpTpGgYiQwCiGfTtIwThAdKwNqVdTwAdNqYdApEvGgAiVhRtGtLwTtQwStNlAtCkMdGfRpGrDhSgGgGgSwWmIaThSsAnGnQhAtQfGfVtMwSdGd...
ANIVGGIEYSINNASLCSVGFSVTRGATKGFVTAGHCGTVNATARIGGAVVGTFAARVFPGNDRAWVSLTSAQTLLPRVANGSSFVTVRGSTEAAVGAAVCHSGRTTGYQCGTITAKNVTANYAEGAVRGLTQSNACMGRGDSGGSWITSAGQAQGVMSGGNVQSNGNNCGIPASQRSSLFERLQPILSQYGLSLVTG
1QRW_1_k12
0
-3.4
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s197
P00374
[CH1][=CH0][Branch2][Ring1][Ring2][CH1][=CH0][Branch1][O][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][CH3][C@H1][Branch1][C][CH3][CH3][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@@H1][Ring1][=C][OH0][Ring2][Ring...
COc1ccccc1C(=CC1=CO[C@H]2NC(N)NC(N)=C12)C(C)C
VdGaSaLaNeCeIeVaAeVaSeQpNvMqGfIgGaKaNpGlDeLgPlWdPdPdLdRvNvEvFvRvYlFvQlRvMvTqTfTdSfSpVdEpGqKaQtNaLeVeIeMeGeKpKsTnWqFvSsIqPpEvRvNcRpPpLpKpGnRhIqNyLeVyLeSdRpEpLdKpEaPdPpQvGrAhHdFyLySdRpSaLpDvDvAvLvKvLvTcEcQdPpEvLhAvNpKhVhDhMyVyWyIyVyGdGdSaSvVnYqKvEvAvMqNpHdPaGfHkLyKkLyFkVyTkRyIfMhQhDdFgEdShDdTgFgFhPdEdIrDdLcEvKfYwKpLwLdPp...
VGSLNCIVAVSQNMGIGKNGDLPWPPLRNEFRYFQRMTTTSSVEGKQNLVIMGKKTWFSIPERNRPLKGRINLVLSRELKEPPQGAHFLSRSLDDALKLTEQPELANKVDMVWIVGGSSVYKEAMNHPGHLKLFVTRIMQDFESDTFFPEIDLEKYKLLPEYPGVLSDVQEEKGIKYKFEVYEKND
3NXO_2_k12
1
-9.1
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753
Q24498
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DYIPEPMDLSLVDLPESLIQLSERIAENVHEVWAKARIDEGWTYGEKRDDIHKKHPCLVPYDELPEEEKEADRNTAMNTIKMVKKLGFRIEKE
6UAG_1_k12
0
-2.3
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13130
P14618
[P@][Branch1][C][OH1][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH3]
COP(=O)(O)O
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8HMQ_3_k12
0
-4.2
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8200
P62943
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6OQA_5_k12
0
-3.3
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8117
V6F235
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15600
Q9F7P4
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8CL7_1_k12
0
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445318
P15379
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1XEZ_1_k12
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176
Q07869
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6MWG_1_k12
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174
P00523
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6HVF_1_k12
0
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753
P0DTC1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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7E5V_2_k12
0
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64960
Q9UIF8
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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5E24_2_k12
2
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284
P07342
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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KEQLMDDSFIGLTGGEIFHEMMLRHKVDTVFGYAGGAILPVFDAIYNSDKFKFVLPRHEQGAGHMAEGYARASGKPGVVLVTSGPGATNVITPMADALMDGVPLVVFSGQVPTTAIGTDAFQEADIVGISRSCTKWNVMVKNVAELPRRINEAFEIATTGRPGPVLVDLPKDVTASILRESIPINTTLPSVSEFTSEAIKRAANILNKAKKPIIYAGAGILNNEQGPKLLKELADKANIPVTTTLQGLGAFDQRDPKSLDMLGMHGSAAANTAIQNADCIIALGARFDDRVTGNISKFAPEAKLAASEGRGGILHFEISP...
6DEL_2_k12
0
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69048
Q03YI6
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5OV9_5_k12
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s428
Q5ATH0
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2R0P_1_k12
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s88
O35904
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4AOU_1_k12
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174
P0DV45
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4WEY_1_k12
0
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s545
P04150
[C@@H1][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][Branch2][Ring1][S][OH0][CH0][=CH1][CH1][=CH0][CH0][=Branch2][Ring1][Ring2][=CH1][NH0][Branch1][C][H][NH0][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH2][Ring1][P][C@H1][Branch1][C][C...
COc1cccc([C@H](OC2=CC=C3C(=CNN3c3ccc(F)cc3)C2)[C@H](C)NC(=O)C(F)(F)F)c1
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TPTLVSLLEVIEPEVLYAGYDSSVPDSTWRIMTTLNMLGGRQMIAAVKWAKAIPGFRNLHLDDQMTLLQYSWMSLMAFALGWRSYRQSSANLLCFAPDLIINEQRMTLPDMYDQCKHMLYVSSELHRLQVSYEEYLCMKTLLLLSSVPKDGLKSQALFDEIRMTYIKELGKAIVKREGNSSQNSQRFYQLTKLLDSMHEVVENLLNYCFQTFLDKTMSIEFPEMLAEIITNQIPKYSNGNIKKLLFHQ
5NFT_2_k12
1
-12.7
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s716
P29476
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COC(=O)C1=C(C)NNC1c1ccco1
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3HZ1_1_k12
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447315
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92209481
P0C0Y8
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