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
996889
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MNFFSLHPNVYATGRPKGLIGMLENVWVSNHTPGEGTLYLISGFSNYNGGVRFYETFTEHINQGGRVIAILGGSTSQRLSSRQVVEELLNRGVEVHIINRKRILHAKLYGTSNNLGESLVVSSGNFTGPGMSQNIEASLLLDNNTTQSMGFSWNDMISEMLNQNWHIHNMTNATDASPGWNLLYDERTTNLTLDETERVTLIVTLGHADTARIQAAPGTTAGQGTQYFWLSKDSYDFFPPLTIRNRRGTKATYSSLINMNYIDINYTDTQCRVTFEAENNFDFRLGTGKLRYTGVAKSNDIAAITRVGDSDYELRIIKQG...
2C1L_3_k12
0
-3.1
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174
Q96DX5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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ALPLDTTWHRPGWTIGELEAAKAGRTISVVLPALNEEATIESVIDSISPLVDGLVDELIVLDSGSTDDTEIRAIASGARVVSREQALPEVPVRPGKGEALWRSLAATSGDIVVFIDSDLINPHPLFVPWLVGPLLTGEGIQLVKSFYRTGGGRVTELVARPLLAALRPELGCVLQPLSGEYAASRELLTSLPFAPGYGVEIGLLIDTFDRLGLDAIAQVNLGVRAHRNRPLDELGAMSRQVIATLLSRCGIPDSGVGLTQFLYTRHTWPVSLVDRPPMKVMR
4Y6N_2_k12
0
-3.4
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s738
P29475
[CH0][Branch1][C][FH0][=CH0][Branch2][Ring1][Branch1][CH2][CH2][C@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH1][CH1][=CH1][Ring1][#Branch2][CH1][=CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][CH3][CH3][CH1][=CH0][Ring2][Ring1][Branch2][FH0]
CN(C)CCc1cc(F)c(F)c(CC[C@@H]2C=CC=C(N)N2)c1
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8FGF_2_k12
1
-9.5
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5288331
P11653
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1OFL_2_k12
2
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s797
Q96MS0
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CN(C)C(=O)OCCN1C=CNC1
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5RXJ_2_k12
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6503
Q92EK7
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NC(CO)(CO)CO
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2RHK_1_k12
0
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753
P00318
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3NLG_1_k12
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311
P53396
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6HXL_1_k12
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445184
P53350
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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7K0X_2_k12
0
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174
P43490
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4N9E_1_k12
0
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s760
P01556
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8QIS_1_k12
1
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177
Q81EJ6
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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PKGRPGPKGFPGYPGPRGRPGKKGPRGPPGSKGDPGPPGDRGPKGPPGYKGPPGDKGFR
8TW0_1_k12
0
-1.2
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444205
Q2U325
[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
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WPAPLANGGKSWASAFKKAKATVTEMTVEELANITSGVIGLCSGVTGAVTRLGIPEFCLQDGPIGPRGVHGSSQFPAGLTVAATWDRTLMYARARGMGQEFHDQGVHLALAPVTGGPLGRTPLNGRGWEGTFADPYACGEASYLSVKGLTDAGVATVSKHWIAYEQETSRNLYIDIDGVSQADIQLPISSNVDDLTMHELYMWSFAEAVRAGTNHIMCSYNRINNTHSCSNAKGLNQLLKTELNFQGGVVSNWGGQWDSVPAAENGLDVAMPGKGFLGALGDFWGATLVELINNGTVSEDLVRDKAVRILTGYYYLGQDT...
7EY2_4_k12
2
-5.6
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s856
Q45697
[OH0][Branch2][Branch1][O][P@][=Branch1][C][=OH0][Branch2][Branch1][C][OH0][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][Branch1][Ring1][OH0][H][CH0][Branch2][Ring1][#C][NH0][Branch1][C][H][CH2][CH2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH2][CH2][SH0][C@H1][Branch1][Ring1][OH0][H][CH0][=CH1][CH2][CH2][CH2][...
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C2NCNC3N)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](O)C1=CCCCC1
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HLTEEQKLTLDMVRDVATREIAPRALELDESLFPEYARDLFAKLGLLNPLLPAAYGGTEMGVLTLALILEELGRVCASTALLLIAQTDGMLPIIHGGSPELKERYLRRFAGESTLLTALAATEPAAGSDLLAMKTRAVRQGDKYVINGQKCFITNGSVADVIVVYAYTDPEKGSKGISAFVVEKGTPGLVYGRNESKMGMRGSINSELFFENMEVPAENIIGAEGTGFANLMQTLSTNRVFCAAQAVGIAQGALDIAVRHTQDRVQFGKPIAHLAPVQFMVADMATAVEASRLLTRKAAELLDDGDKKAVLYGSMAKTMA...
7P9X_1_k12
1
-8.2
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174
Q9Y6W6
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNTSDSAGIFWAHNKGIPVGILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAYIGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEKVLGINLEDFIAVIQMKEIKLILTDIDGVWTDGGMFYDQTGNEWKKFNTSDSAGIFWAHNKGIPVGILTGEKTEIVRRRAEKLKVDYLFQGVVDKLSAAEELCNELGINLEQVAYIGDDLNDAKLLKRVGIAGVPASAPFYIRRLSTIFLEKRGGEGVFREFVEKVLGINL...
3E84_2_k12
0
-2.7
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1174
P23540
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH1][=CH1][Ring1][#Branch2]
O=c1cc[nH]c(=O)[nH]1
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FDSFWFVQQWPPAVCSFQKSGSCPGSGLRTFTIHGLWPQQSGTSLTNCPGSPFDITKISHLQSQLNTLWPNVLRANNQQFWSHEWTKHGTCSESTFNQAAYFKLAVDMRNNYDIIGALRPHAAGPNGRTKSRQAIKGFLKAKFGKFPGLRCRTDPQTKVSYLVQVVACFAQDGSTLIDCTRDTCGANFIF
1UCD_2_k12
0
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17472
Q9ESK9
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
EdDpDpIdCdIdLpNdHdEdKdGdSdGdSdSpRdHdSdEqKdIaAdIaRpDpFdQdVqGfDtLkVfLkIwIfLqDdEvRqHqDlNfYiVwLtFhThVpSdPdTaLtYeFgLeHdSvEvSqLqPvAqLqDvLhKdPnRpPgWiVaLiGwKgVwMhEdKkEdYwCdQfAaKcKdAqQdNdRsFgKnVdPgLhGgTdKiFhYmRyVtKhAtVgShWdNpKdKsVdEdDpDpIdCdIdLpNdHdEdKdGdSdGdSdSpRdHdSdEdKdIfAdIaRdDpFdQdVqGfDtLkVfLkIwIaLdDdEvRlHfDlNfYiVfLtFhThVd...
EDDICILNHEKGSGSSRHSEKIAIRDFQVGDLVLIILDERHDNYVLFTVSPTLYFLHSESLPALDLKPRPWVLGKVMEKEYCQAKKAQNRFKVPLGTKFYRVKAVSWNKKVEDDICILNHEKGSGSSRHSEKIAIRDFQVGDLVLIILDERHDNYVLFTVSPTLYFLHSESLPALDLKPPWVLGKVMEKEYCQAKKAQNRFKVPLGTKFYRVKAVSWN
7EA2_3_k12
0
-3.3
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448009
P70408
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Branch1][CH2][CH2][OH0][H][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
NC(CCO)(CCO)CCO
GdWdMdWdNqQeFwFeLaLeEaEqYdTdGdSpDdYwQaYwVtGdKfLdHdSdDpQpDdKpGlDpGqSqLkKfYkIaLkSdGaDfGcAeGpThLqFwIyIaDdErKrTtGrDtIiHtAgTdRdRgIhDdRvElEvKpAfFkYgTkLiRwAiQfAiIaNgRnRpTpLrRhPtVpEdPdEgSdEiFgVmIyKgIhHaDwIdNlDdNwEaPwTaFwPpEdEqIeYaTeAwSeVdPaEaMqSdVdVwGfTaSwViVdQaVtTdAtTfDtAsDtDdPpSvYdGaNqSsAtRqVkIfYkSfIwLpQdGdQpPpYqFwSgVaEhPgEr...
GWMWNQFFLLEEYTGSDYQYVGKLHSDQDKGDGSLKYILSGDGAGTLFIIDEKTGDIHATRRIDREEKAFYTLRAQAINRRTLRPVEPESEFVIKIHDINDNEPTFPEEIYTASVPEMSVVGTSVVQVTATDADDPSYGNSARVIYSILQGQPYFSVEPETGIIRTALPNMNRENKEQYQVVIQAKDMGGQMGGLSGTTTVNITLTD
6CG6_2_k12
0
-3.5
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s805
P38585
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][CH2][P@@][=Branch1][C][=OH0][Branch1][C][OH1][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...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)CP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
MdYaTeFeVeVeRaDdEpNvSfSpVqYvAvEvVlSvRvLvLqLvAvTvGvQpWyKdRyLdRyKrDpNdPlRqFhNaLeMyLaGhEdRdNpRpLtPpFpGvRsLpGlHpEdPpGpLhVaQhLeVyNaYaYfRpGpAcDvKlLfCfRdKqAvSsLvVvKvLlIqKcTpSfPpElLnShEpSpCrTpWfFaPfEdSkYaVfIdYdPcDhEcRvEvVvFvLvAvAvYlNvRvRvRvEvGdGfNaVwWkIcAkKcLhItSdSgEpApSpEvLvLnDvFvIvDcVrHiVmIiQgKgYqLqElKfPfLaLaLdEpPpGqHqRkKfFw...
MYTFVVRDENSSVYAEVSRLLLATGQWKRLRKDNPRFNLMLGERNRLPFGRLGHEPGLVQLVNYYRGADKLCRKASLVKLIKTSPELSESCTWFPESYVIYPDEREVFLAAYNRRREGGNVWIAKLISSEASELLDFIDVHVIQKYLEKPLLLEPGHRKFDIRSWVLVDHLYNIYLYREGVLRTSSEPYNSADKTCHLTNHCIQKNYGRYEEGNEMFFEEFNQYLMDALNTTLENSILLQIKHIIRSCLMCIEPAISTKHLHYQSFQLFGFDFMVDEELKVWLIEVNGAPACAQKLYAELCQGIVDVAISSVFPLASIFI...
6X1F_4_k12
1
-7.6
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1150
Q76LV2
[CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][NH0][Branch1][C][H][CH0][=CH0][Ring1][O][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NCCc1c[nH]c2ccccc12
IdVaGqGfYaTfCcGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkViVkSfAfAqHvCpYdKdSpGrIiQwViRwLgGrEdDfNqIpNvVdVdEpGdNrEiQdFiIfStAfSpKdSkIaVqHdPpSpYqNdSpNvTlLrNdNrDgImMmLmItKtLtKpSdAgAhSdLdNdSsRrVhAhShIfSaLaPdTpSdCaAdSaAfGfTfQkCwLkIqSkGfWqGaNaThKdSqSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhShDpSvSlCqKcSvAlYpPpGpQrIdTdSpNfMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSNTLNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSAYPGQITSNMFCAGYLEGGKDSCQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGVYTKVCNYVSWIKQTIASN
3RXI_1_k12
2
-5.7
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6503
P56817
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NC(CO)(CO)CO
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6RB7_3_k12
0
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s304
Q08162
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Cc1cc2c(cc1N1NNc3cc(C(=O)O)ccc31)C(C)(C)CCC2(C)C
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6L6K_1_k12
1
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s423
P55245
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CCN1CNc2c1c(=O)[nH]c(=O)n2Cc1ccc(Cl)cc1
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5EIS_1_k12
1
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s655
Q3YUA6
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CS(=O)(=O)N1CCC(Oc2ccc(C3=C(C(=O)NC[C@H]4CC[C@@H](C(=O)O)CC4)NO[C@@H]3c3cc(Cl)c(O)cc3O)cc2)CC1
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6LIO_2_k12
1
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62551
P52333
[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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6H5A_3_k12
0
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722432
Q9H2K2
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O=C(O)c1cccc(-c2ccc(O)cc2)c1
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5QA8_1_k12
2
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5288845
Q8I5R7
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@@H1][Branch1][C][CH3][OH0][H]
C[C@@H](O)CC(C)(C)O
SdGaApKvLlLcQvIqLfNvVkRdVkVaGaSdGeEpRaVeVeVeLeSeHeGaFaGlTaDaQqScAlWlSvRlVlLvPvYlLpTrRpDyHyRtVyViLgYtDgLqVlCqAwGlSpVgNdPvDvHvFdDdFlRvRqYvDlNaLlDvAsYsVlDvDsLvLvAvIvLcDvAnLvRvIqPqReChAaFyVeGyHaShVvSgAlMvIsGvIlLvAnScIlRvRrPvDrLhFhAqKeLyVeLyIaGlAdSfPqRaFqLdNdDdSdDpYgHhGqGqFdEhLpEvErIvQvQvVlFlDvAcMlGvAvNpYvSlAvWsAlTlGvYvAlPc...
SGAKLLQILNVRVVGSGERVVVLSHGFGTDQSAWSRVLPYLTRDHRVVLYDLVCAGSVNPDHFDFRRYDNLDAYVDDLLAILDALRIPRCAFVGHSVSAMIGILASIRRPDLFAKLVLIGASPRFLNDSDYHGGFELEEIQQVFDAMGANYSAWATGYAPLAVGADVPAAVQEFSRTLFNMRPDISLHVCQTVFKTDLRGVLGMVRAPCVVVQTTRDVSVPASVAAYLKAHLGGRTTVEFLQTEGHLPHLSAPSLLAQVLRRALARY
6ELX_2_k12
0
-4.7
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44392853
P50830
[CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][=CH0][Ring1][#Branch2][OH0][CH0][Branch1][N][CH0][=CH1][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][#Branch1][=CH1][CH0][Ring1][=N][=OH0]
Cc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
QdIfSpVlRlGaLdAqGdVpEvNlVlTvElLlKlKvNqFlNqRvHcLlHcFpTvLvVvKhDdRpNvVpAdTdPlRqDsYsYlFlAsLnAlHlTsVlRvDvHvLlVvGvRlWaIvRvTqQvQvHvYcYlEvKvDlPaKfReIeYeYeLeSdLqEaFaYqMqGfRaTdLrQlNlTsMsVsNqLqAsLcErNvAnCsDcEvAnTvYvQvLvGvLdDgMvEvEsLsEsEvIvEaEgDgApGqLqGhNqGfGdLlGnRpLlAlAnCqFlLlDqSlMcAqTlLlGsLhAnAyYeGyYfGhIaRqYaEcFwGhIaFfNfQwKdIaCd...
QISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSNFDAFPDKVAIQLNDTHPSLAIP...
6Y5C_1_k12
1
-10.4
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s2
P49862
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
IdIaDpGwAdPfCdAdRwGlSpHqPqWqQkVkAfLwLdSdGpNlQhLtHqCeGiGwVgLaVqNfEqRfWkViLkTfAwAqHvCsKdMdNqEkYtTwVmHwLgGqSgDqTfLsGpDdRpRpAiQdRtIfKiAfSrKdSkFdRqHdPpGpYaSdTpQvTlHrVpNrDtLmMmLiVtKtLtNpSgQtAdRdLdSdSsMnVhKdKhVfRaLaPpSqRdCaEdPdPfGfTfTkCwTkVwSkGfWqGfTaThTfSpPpDdVgTdFgPdSrDgLiMiCiVdDiVwKtLwIhSdPpQvDlCqTcKvVpYvKpDpLsLdEdNvSqMkLt...
IIDGAPCARGSHPWQVALLSGNQLHCGGVLVNERWVLTAAHCKMNEYTVHLGSDTLGDRRAQRIKASKSFRHPGYSTQTHVNDLMLVKLNSQARLSSMVKKVRLPSRCEPPGTTCTVSGWGTTTSPDVTFPSDLMCVDVKLISPQDCTKVYKDLLENSMLCAGIPDSKKNACNGDSGGPLVCRGTLQGLVSWGTFPCGQPNDPGVYTQVCKFTKWINDTMKKHR
6SHH_3_k12
0
-4.4
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447053
Q8Y8D7
[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
NdClEqTpSdCpVdQpQdPpPqCwFdPwLaKfIdPdPdNpDdPvRpIdKnNdQrAsDdCtIdPgFdFgRqSaCdPfApCdPpGpSdNpIpTdIdRtNaQhIdNdAlLaTdSlFfVlDlApSlMqVaYqGaSrEdEdPvLlAnRvNqLqRfNdMpSpNfQfLlGqLaLgAdVfNdQpRpFfQaDqNvGnRfAtLaLaPhFaDdNdLdHpDdDfPlCqLcLlTlNdRvSvAlRpIgPgChFgLrAgGsDdTpRqScSlEqMfPlElLsTsSlMvHnTsLlLlLsRlEqHlNsRlLqAsTvEvLlKcSvLlNpPvRvWhDtGn...
NCETSCVQQPPCFPLKIPPNDPRIKNQADCIPFFRSCPACPGSNITIRNQINALTSFVDASMVYGSEEPLARNLRNMSNQLGLLAVNQRFQDNGRALLPFDNLHDDPCLLTNRSARIPCFLAGDTRSSEMPELTSMHTLLLREHNRLATELKSLNPRWDGERLYQEARKIVGAMVQIITYRDYLPLVLGPTAMRKYLPTYRSYNDSVDPRIANVFTNAFRYGHTLIQPFMFRLDNRYQPMEPNPRVPLSRVFFASWRVVLEGGIDPILRGLMATPAKLNRQNQIAVDEIRERLFEQVMRIGLDLPALNMQRSRDHGLPGY...
7LAG_4_k12
0
-4
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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
Q12830
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdDdApMqTqVpLdTvPwLqTdEvKvDlYlEvGlLvKvRvVlLlRvSvLlQvApHdKpMlAqWvPcFaLaEdPwVhDdPcNvDvApPvDcYlYcGvVvIqKvEdPtMaDgLsAvTvMlEvEvRcVsQvRvRvYvYdEtKgLnTvEvFsVvAvDrMvTvKsInFlDvNsCqRpYvYvNdPdScDpSdPsFsYnQvCsAsEvVvLsEvSvFvFsVvQvKsLvKvGvFsKvAvSvRd
EDAMTVLTPLTEKDYEGLKRVLRSLQAHKMAWPFLEPVDPNDAPDYYGVIKEPMDLATMEERVQRRYYEKLTEFVADMTKIFDNCRYYNPSDSPFYQCAEVLESFFVQKLKGFKASR
7K6S_2_k12
0
-2.2
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
174
Q63RA1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdNwVfAdIqSdPvGpVdTiAfGaNlSlLdPqFaVaLeFaGeGeIaNaVaLaEaSdLlDvFqTrLlDvVrCvGvElYvVlAvVlTcRvKvLvGvIhPhFyVaFyKeAySeFqDfKdApNpRqSlSdIpHpSaYdRtGhVpGhLdDpEvGvLlKvIsFlAvEvVnKcAvRvFrGvVhPaVyIeTyDeVdHdEdAlEvQsAqAqPvVvAlEvIrAhDrVeLyQeVyPdAqFvLcAlRvQpTlDsLnVlVlAsInAlKlAnGpKhPaVyNeVyKeKhPhQlFdMdSaPlTlQpLcKlHvVsVcSvKsCsGvEvVnGpNhDnRr...
MNVAISPGVTAGNSLPFVLFGGINVLESLDFTLDVCGEYVAVTRKLGIPFVFKASFDKANRSSIHSYRGVGLDEGLKIFAEVKARFGVPVITDVHEAEQAAPVAEIADVLQVPAFLARQTDLVVAIAKAGKPVNVKKPQFMSPTQLKHVVSKCGEVGNDRVMLCERGSSFGYDNLVVDMLGFRQMAETTGGCPVIFDVTHSLQCRDPLGDASGGRRRQVLDLARAGIAVGIAGLFLEAHPDPDRARCDGPSALPLHQLEGLLSQMKAIDDLVKRMPALEISMNVAISPGVTAGNSLPFVLFGGINVLESLDFTLDVCGEY...
3TMQ_2_k12
0
-3
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46936292
P29254
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4L6V_4_k12
2
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8200
Q8G3D4
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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3TDS_1_k12
0
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444205
A3MUY9
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1I1A_6_k12
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447315
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3X3S_1_k12
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4858
P58154
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1XK9_1_k12
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s733
Q9Y251
[CH2][C@H1][Branch1][S][NH0][Branch1][C][H][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch1]
OC[C@H]1OC[C@H](NS(O)(O)O)[C@@H](O)[C@@H]1O
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KFKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKY...
5E9B_2_k12
0
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753
338516
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DRLEVVAELSLAPGNITLTPDGRLFLSLHQFYQPEMQVAELTQDGLIPFPPQSGNAIITFDTVLGIKSDGNGIVWMLDNGNQSKSVPKLVAWDTLNNQLSRVIYLPPPITLSNSFVNDLAVDLIHNFVYISDPAPDDKAALIRVDLQTGLAARVLQGYPGIAPEDIDLVIDGVPVQIGQPDGTVIRPHLGVNGIVLDAENEWLYLSPMHSTSMYRIKSADLSNLQLTDAELGSKIERYSEKPICDGISIDKDHNIYVGDLAHSAIGVITSADRAYKLLVTDEKLSWTDSFNFGSDGYLYFDCNQLHHSAPLNAGENISAP...
2QE8_2_k12
0
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53932567
Q6NSJ0
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CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@@H](C)CCOC[C@H](CO)OCC[C@H](C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C
IdTvGvRdPvElWlIvWlLlAvLvGlTlAvLlMlGvLvGlTlLvYvFlLvVvKvGcMpGpVdSdDfPpDlAlKvKlFlYsAvIlTqTsLvVlPsAvIlAvFnTvMlYsLvScMvLnLvGpYnGqLwTdMfVaPaFaGpGnEdQtNfPiIdYrWlAsRvYlAvDsWqLlFpTnTvPlLsLlLvLvDsLlAcLvLlVlDvAhDdQpGvTlIsLcAlLlVnGvAlDsGnIlMlIsGvTlGqLsVvGlAlLrTdKhVyYqSvYvRsFvVvWsWlAvIsSsTvAvAsMvLvYvInLlYcVcLlFpFvGpFrTlSvKsAlEvSvMd...
ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
6GA9_1_k12
2
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441385
P28720
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3EKP_2_k12
1
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s48
P0A017
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6FZI_3_k12
1
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137088
Q13464
[CH1][=Branch1][Ring2][=CH1][OH0][H][OH0][H]
OC=CO
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SEIFKLELQNVPRHASFSDVRRFLGRFGLQPHKTKLFGQPPCAFVTFRSAAERDKALRVLHGALWKGRPLSVRLARPK
7NTO_1_k12
0
-2.9
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753
P12497
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4AHS_3_k12
0
-3
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8117
P13513
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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TNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLFRKSNLKPFERDISTEIYQAGSTPCNGVEGFNCYFPLQSYGFQPTNGVGYQPYRVVVLSFELLHAPATVCGPKKNLCPFGEVFNATRFASVYAWNRKRISNCVADYSVLYNSASFSTFKCYGVSPTKLNDLCFTNVYADSFVIRGDEVRQIAPGQTGKIADYNYKLPDDFTGCVIAWNSNNLDSKVGGNYNYLYRLF...
7FH0_1_k12
0
-3.2
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753
Q9Y6X5
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATVSEVISYWRGLADTDLAWGWQCADVTNGTTTNFFGVTLWGNAIDLLDSAKAQGLEVIYDAPGINPKAGDLFVMFTYGHPYGHTGIIIADSDGYTIQTIEQNQFQVGGPARYVTRAFSDGDGYIVGWIRPPYSDGFRKLKDEVGTFEVMVPALNVRREPSLNGEIVACYQYGMTGTYDSVYVGDGYIWVSYVGASGMRNYMAVGDADGDYNVNPYCKFYLEH
5UDN_1_k12
0
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Q6P988
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311
Q9BXW4
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3WAM_1_k12
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s614
Q5SHX3
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GAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISEAIQMRTGAMAPSYRVKRMDIAKNDEECVVNAANPRGLPGDGVCKAVYKKWPESFKNSATPVGTAKTVMCGTYPVIHAVGPNFSNYTESEGDRELAAAYREVAKEVTRLGVNSVAIPLLSTGVYSGGKDRLTQSLNHLFTAMDSTDADVVIYCRDKEWEKKISE...
7H6Q_1_k12
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6PHB_1_k12
0
-2.9
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s401
P61072
[NH0][Branch2][Ring2][=Branch1][C@H1][Branch2][Ring1][=Branch1][SH0][CH2][CH0][=CH1][SH0][CH1][NH0][Ring1][Branch1][CH2][C@@][Branch1][C][CH3][Branch1][C][CH3][NH0][Ring1][#Branch1][H][NH0][Branch1][C][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
CC1(C)CN2C(CSC(NC3CCCCC3)NC3CCCCC3)=CSC2N1
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3OE8_1_k12
1
-7.9
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s866
P9WHT9
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3GI5_1_k12
1
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446466
A7LXU3
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OC[C@H]1O[C@H](S)[C@H](O)[C@@H](O)[C@@H]1O
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6JG1_4_k12
2
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57496888
P00415
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5Z84_4_k12
1
-7.6
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s11
P00734
[NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][Ring2][Ring1][Ring1]
OCCN1CCN(CCS(O)(O)O)CC1
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EEFIFRSKLPDIYIPKNLPLHSYVLENLSNHSSKPCLINGANGDVYTYADVELTARRVASGLNKIGIQQGDVIMLFLPSSPEFVLAFLGASHRGAIITAANPFSTPAELAKHAKASRAKLLITQACYYEKVKDFARESDVKVMCVDSAPDGCLHFSELTQADENEAPQVDISPDDVVALPYSSGTTGLPKGVMLTHKGLITSVAQQVDGDNPNLYFHSEDVILCVLPMFHIYALNSIMLCGLRVGAPILIMPKFEIGSLLGLIEKYKVSIAPVVPPVMMSIAKSPDLDKHDLSSLRMIKSGGAPLGKELEDTVRAKFPQA...
3NI2_1_k12
0
-4.2
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8064
P15144
[CH2][Branch1][Ring2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCCCO
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SLRLDKFIAENVGLTRSQATKAIRQSAVKINGEIVKSGSVQISQEDEIYFEDELLTWIEEGQYFMLNKPQGCVCSNDDYPTIYQFFDYPLAGKLHSAGRLDVDTTGLVLLTDDGQWSHRITSPKHHCEKTYLVTLADPVEENYSAACAEGILLRGEKEPTKPAKLEILDDYNVNLTISEGRYHQVKRMFAALGNKVVGLHRWKIGDVVLDESLEEGEYRPLTQSEIEKLV
1VIO_1_k12
0
-3.1
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s872
P04382
[P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][C][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][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1...
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](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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MIKLVFRYSPTKTVDGFNELAFGLGDGLPWGRVKKDLQNFKARTEGTIMIMGAKTFQSLPTLLPGRSHIVVCDLARDYPVTKDGDLAHFYITWEQYITYISGGEIQVSSPNAPFETMLDQNSKVSVIGGPALLYAALPYADEVVVSRIVKRHRVNSTVQLDASFLDDISKREMVETHWYKIDEVTTLTESVYK
1JUV_1_k12
1
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753
P55254
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2BCK_1_k12
0
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146027008
B1L7R6
[CH1][=CH1][CH0][Branch1][S][NH0][Branch1][N][CH0][Branch1][Branch2][NH0][Branch1][C][H][CH2][CH1][=OH0][=OH0][H][=CH1][CH1][=CH0][Ring1][#C][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H]
NS(=O)(=O)c1ccc(NC(=O)NCC=O)cc1
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6OUB_1_k12
2
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s768
A0A0H3K6A3
[CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][CH2][NH0][Branch1][=C][CH2][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H][CH2][Ring2][Ring1][Branch2]
OS(O)(O)CCN1CCN(CCS(O)(O)O)CC1
EdIaNdPpKlFlKvDvLlRlAvYqYlTqKfPdSkLdEkFdKfNqEfIkGwIaIwLdKdKdWdTdTpIfRtFfMtNwVtVdPrDdYpFdItYaKtIeAtLqVaGaKvDsDrKvKvYdGdEgGgVmHgRgNqVkDmVaFiVaVgLaEdEdNdNdYpNpLdEdKhYySgVyGaGrIiTdKgShNaSpKdKwVdDwHaKkAaGkVeRwIeTwKaEaDfNpKvGgTdIiSdHiDdViSdEiFdKtIdTgKgEqQkItSaLpKlEvLvDvFsKvLvRvKsQvLcIcEvKpNvNvLaYnGgNrVfGfSwGfKwIkVwIfKaMfKpNv...
EINPKFKDLRAYYTKPSLEFKNEIGIILKKWTTIRFMNVVPDYFIYKIALVGKDDKKYGEGVHRNVDVFVVLEENNYNLEKYSVGGITKSNSKKVDHKAGVRITKEDNKGTISHDVSEFKITKEQISLKELDFKLRKQLIEKNNLYGNVGSGKIVIKMKNGGKYTFELHKKLQENRMADVIDGTNIDNIEVNIK
4DXG_1_k12
0
-4.3
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s785
A0QP27
[C@@H1][Branch2][Ring1][Ring1][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH2][NH0][Branch1][C][H][H][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][...
CCCCC=CCCCCCCCCCCC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCCCC
MdFlAlWvWlGlRqTvVlYlQvFcRlYvIvVlIqGvVpMlVlAvLlClLqGvGlGqVvYlGlIvScLvGvNvHlVaTdQaSfGqFlYfDqEcGpSdQlSqVvAvAlSvLvIvGcDcEqVaYqGnRdDdRqTqSqHlVkVkAkIkLdTfPaPpDpDqKdKfVlTpDpKpAvWvQlKvKqVqTvEvElLqDvQvVlVcKvDvHpEvDvQwIwVvGgWkVaGaWcLsKvApPvDpTdTdDdPpTlVrSvAlMqKaTfQpDvLrRgHiTgFmIiSgIiPgLtQdGdDdDdDpDvEsInLlKvNsYcQvVvVcEvPvEsLvQcQp...
MFAWWGRTVYQFRYIVIGVMVALCLGGGVYGISLGNHVTQSGFYDEGSQSVAASLIGDEVYGRDRTSHVVAILTPPDDKKVTDKAWQKKVTEELDQVVKDHEDQIVGWVGWLKAPDTTDPTVSAMKTQDLRHTFISIPLQGDDDDEILKNYQVVEPELQQVNGGDIRLAGLNPLASELTGTIGEDQKRAEVAAIPLVAVVLFFVFGTVIAAALPAIIGGLAIAGALGIMRLVAEFTPVHFFAQPVVTLIGLGIAIDYGLFIVSRFREEIAEGYDTEAAVRRTVMTSGRTVVFSAVIIVASSVPLLLFPQGFLKSITYAII...
6OR2_2_k12
2
-5.8
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174
O60885
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdMqNdPdPdPaPdEdTqSdNdPvNpKdPdKfRdQdTwNlQlLlQvYcLcLqRpVpVlLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDdAcVvKvLvNvLpPsDcYlYcKvIfIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNrYvYdWhNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYvNdKdPdGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIvNvEvLrPdTdEtEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
5IGK_2_k12
0
-2.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
5997
Q45070
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DERETWSGKVDFLLSVIGYAVGLANVWRFPYLCYKNGGGAFLVPYGIMLAVGGIPLFYMELALGQHNRKGAITCWGRLVPLFKGIGYAVVLISFYLNFYYNVIIAWSLRFFFASFTNSLPWTSCNNIWNTPNCRPFEGHVEGFQSAASEYFNRYILELNRSEGIHDLGAIKWDMALCLLIVYLICYFSLWKGISTSGKVVWFTALFPYAALLILLIRGLTLPGSFLGIQYYLTPNFSAIYKAEVWADAATQVFFSLGPGLGSLLAYASYNKYHNNVYKDALLTSFINSATSFIAGFVIFSVLGYMAHTLGVRIEDVATSG...
7WGT_3_k12
1
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5232593
Q9I6D1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAAL...
1L5N_1_k12
0
-3.2
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75791
Q980A5
[C@H1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)C(C(=O)O)c1ccccc1
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SIQAEEWYFGKITRRESERLLLNAENPRGTFLVRESETTKGAYCLSVSDFDNAKGLNVKHYKIRKLDSGGFYITSRTQFNSLQQLVAYYSKHADGLCHRLTTVCP
1O4P_1_k12
2
-5.3
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128963585
P00523
[C@@H1][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][CH2][CH2][NH0][Branch1][S][CH0][=CH1][CH1][=CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][CH1][=CH1][Ring1][=Branch2][CH2][CH2][Ring2][Ring1][Branch2]
CC(=O)c1ccc(N2CCC(C(=O)c3cccc(Cl)c3)CC2)cc1
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LTPEQIIAVDGAHLWHPYSSIGREAVSPVVAVAAHGAWLTLIRDGQPIEVLDAMSSWWTAIHGHGHPALDQALTTQLRVMNHVMFGGLTHEPAARLAKLLVDITPAGLDTVFFSDSGSVSVEVAAKMALQYWRGRGLPGKRRLMTWRGGYHGDTFLAMSICDPHGGMHSLWTDVLAAQVFAPQVPRDYDPAYSAAFEAQLAQHAGELAAVVVEPVVQGAGGMRFHDPRYLHDLRDICRRYEVLLIFDEIATGFGRTGALFAADHAGVSPDIMCVGKALTGGYLSLAATLCTADVAHTISAGAAGALMHGPTFMANPLACA...
5KGT_2_k12
1
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447315
P50199
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5U9P_1_k12
2
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s344
P15121
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VKLFRASEPILSVLMWGVNHTINELSNVPVPVMLMPDDFKAYSKIKVDNHLFNKENLPSRFKFKEYCPMVFRNLRERFGIDDQDYQNSVTRSAPINRFLTTYDRRFVIKTVSSEDVAEMHNILKKYHQFIVECHGNTLLPQFLGMYRLTVDGVETYMVVTRNVFSHRLTVHRKYDLKGSEASDKEKAKDLPTFKDNDFLNEGQKLHVGEESKKNFLEKLKRDVEFLAQLKIMDYSLLVGIHDVDRAEQFGPGEFDPSVDVYAMKSHESSPKKEVYFMAIIDILTPPEQYSKRFNEFMSNIL
6K4G_1_k12
1
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P28482
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SHMSSRHQFAPGATVLYKGDKMVLNLDRSRVPTECIEKIEAILKELEGSHMSSRHQFAPGATVLYKGDKMVLNLDRSRVPTECIEKIEAILKELE
3KZ5_1_k12
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s15
P0A827
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5SOI_2_k12
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444205
P22621
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6MIY_1_k12
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174
Q9U6Y3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CV8_1_k12
0
-2
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174
A2QSY5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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RTPFEGFSVVLPEDADLDSAPLVRLSKSIREEGLEVRSLLILKDGKLVMERYAGGVTRNHNHSVYSVTKTVTSTLLGILNFEGVLKNVDEPVMDSLRSLGNLPFPLLEGKESLRLRDVLHMASGMRWSEFPEREDIRTAEDPLVIALLPEVKDKPGTKFDYSNGDSQLAAAVLENKSGSTLLQFAEKTLFSWLDFKDYEWYTSPSGRQTAGFGLRLRPVDMLKLGILYLNNGNYKGKKILKPDWIRQAIKPGASQNYGYQLWTHQFEGKKTFMANGKGSQFVYVIPHRRMVIVVTSAIWDKPINFLLDKILENVKEALDS...
8DC1_1_k12
0
-2
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753
Q16539
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTVRTQVYIAVNDKALYEQVVMDYLDNLKEPVNQFTGYLKLTDNVAIKCVDIVKEAQSANPMVIVNAANIHLKHGGGVAGALNKATNGAMQKESDDYIKLNGPLTVGGSCLLSGHNLAKKCLHVVGPNLNAGEDIQLLKAAYENFNSQDILLAPLLSAGIFGAKPLQSLQVCVQTV...
8CB3_2_k12
0
-3.2
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2E27_2_k12
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8200
P11387
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1SC7_2_k12
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Q9H930
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5PY3_2_k12
0
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117071789
P13080
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4CPZ_3_k12
1
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s774
I6Y778
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PQPETLRRYRAGEPPLTGSLLIGGAGRVVEPLRAALEKDYDLVGNNRWADSFGGLVFDATGITEPAGLKGLHEFFTPVLRNLGRCGRVVVVGGTPEAAASTNERIAQRALEGFTRSLGKELRRGATTALVYLSPDAKPAATGLESTMRFLLSAKSAYVDGQVFSVGADDSTPPADWEKPLDGKVAIVTGAARGIGATIAEVFARDGAHVVAIDVESAAENLAETASKVGGTALWLDVTADDAVDKISEHLRDHHGGKADILVNNAGITRDKLLANMDDARWDAVLAVNLLAPLRLTEGLVGNGSIGEGGRVIGLSSIAGI...
4FW8_1_k12
1
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24771812
P02791
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O=P(O)(O)OC[C@H]1O[C@@H](O[P@](=O)(O)OP(=O)(O)O)[C@H](O)[C@@H]1O
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FLGLTLALSKGRILEETMPLLRAAGVELLEDPEASRKLIFPTSNPNVRVLILRASDVPTYVEHGAADFGVAGKDVLLEHGANHVYELLDLKIAQCKLMTAGVKDAPLPNRRLRIATKYVNVARAYFASQGQQVDVIKLYGSMELAPLVGLGDLIVDVVDTGNTLRANGLEARDHICDVSSRLIVNQVSYKRKFALLEPILDSFKNSIN
6FTT_1_k12
2
-6.3
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90655273
Q9H930
[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
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5PX1_1_k12
0
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s71
P11309
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COc1ccc2c(c1CN1CC[NH2+]CC1)OC(=Cc1c[nH]c3ccccc13)C2=O
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SQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5VUC_1_k12
1
-10.4
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137348142
P05164
[CH0][Branch1][#Branch2][CH2][SH0][CH2][CH2][NH0][Branch1][C][H][H][=CH1][CH1][=CH0][Branch1][Ring1][CH1][=OH0][OH0][Ring1][=C]
NCCSCc1ccc(C=O)o1
SdVpAfDpIlQvQpLpKlVfDdEvSvDlVlRvIvYlFcNvEvKaSdSdGpGqKkIhSfIvDvNsAlSqYvNsAlRvKvLrGpLfAdPdSfSvIvDlEvKvKvIlKcEvLvYpGnDgNiLdThYsEvQsYsLsErYsLsSsIsCgVrHpDpKvDdNdVlEvEvLvIqKvMvFvAvHvFvDvNvNvCpTdGlYwLdTfKlSvQrMqKlNcIvLqTqTpWdGgDrAhLdTpDsQvEvAsInDvAlLvNvAvFvSdSpEdDrNiIdDnYvKsLvFvCsEvDvIsLnQdGdSvLvLvRvVvQvAvHvIvRvKvKvMvVd
SVADIQQLKVDESDVRIYFNEKSSGGKISIDNASYNARKLGLAPSSIDEKKIKELYGDNLTYEQYLEYLSICVHDKDNVEELIKMFAHFDNNCTGYLTKSQMKNILTTWGDALTDQEAIDALNAFSSEDNIDYKLFCEDILQGSLLRVQAHIRKKMV
4R1E_1_k12
0
-3.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0]
s3
P02699
[CH2][Branch1][Branch2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH1][=CH0][=CH1][CH2][CH2][CH3]
CCCC=C=CCCCCCCCCCC
MdNqGwTdEdGdPpNfFaYiVaPsFhSdNvKpTpGvVpVdRdSaPlFqEpAaPaQlYcYvLqAdEhPlWvQvFlSvMvLlAlAvYvMlFvLvLlIlMvLfGlFlPcIlNlFvLlTlLlYvVlTlVvQqHwKvKvLlRlTaPlLvNsYlIlLsLnNlLlAsVvAlDlLnFcMlVsFpGqGaFsTvTlTlLnYvTsSsLnHrGrYgFsVpFvGgPqTvGnCqNlLsEqGaFlFsAlTlLlGnGlEqIlAlLlWlSsLlVlVvLcAlIvElRlYlVcVpVqCvKnPdMpSpNdFdRgFdGdEsNvHcAsIvMvGsVsAvFvTs...
MNGTEGPNFYVPFSNKTGVVRSPFEAPQYYLAEPWQFSMLAAYMFLLIMLGFPINFLTLYVTVQHKKLRTPLNYILLNLAVADLFMVFGGFTTTLYTSLHGYFVFGPTGCNLEGFFATLGGEIALWSLVVLAIERYVVVCKPMSNFRFGENHAIMGVAFTWVMALACAAPPLVGWSRYIPEGMQCSCGIDYYTPHEETNNESFVIYMFVVHFIIPLIVIFFCYGQLVFTVKEAAAATTQKAEKEVTRMVIIMVIAFLICWLPYAGVAFYIFTHQGSDFGPIFMTIPAFFAKTSAVYNPVIYIMMNKQFRNCMVTTLCCGK...
1L9H_1_k12
0
-4.7
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s513
O22476
[OH0][=CH0][Branch1][=C][NH0][Branch1][C][H][CH2][CH2][CH2][CH2][NH0][Branch1][C][H][H][CH2][NH0][Branch1][C][H][NH1][NH0][Branch1][C][H][H]
NCCCCNC(=O)CNNN
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MRVWVGIDDTDSSRGMCTTYLAVLAMERVERELGKVIGFPRLIRLNPTIPYKTRGNGAVSFLVEVDDVGELVDVVNEVIIEHAMLDDEKTNPGAVFVDEELAVKLKPFADKAIKDVLQIDEALFVIGKYFIPHLRHKKGRGLIGALAAVGAELEDFTLELIAYRYPERFGTEREYDEESFFDMDYELYPQTFDNVDWCNDVVVCIPNTPCPVLYGIRGESVEALYKAMESVKTEPVDRRMIFVTNHATDMHLIGEEEVHRLENYRSYRLRGRVTLEPYDIEGGHVFFEIDTKFGSVKCAAFEPTKQFRNVIRLLRKGDVV...
4RVZ_1_k12
0
-4.5
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s680
P79800
[CH2][C@H1][Branch1][N][OH0][S@@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][Branch1][N][OH0][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][=Branch2]
OC[C@H]1OC[C@H](OS(O)(O)O)[C@@H](OS(O)(O)O)[C@@H]1O
DdPaEdFlGdApGpGdPfWkEdMfRdEaRaLaGdTdGdGdFaGrNfVkCtLqYiQaHgRpEpLdDgLdKrIwAiIkKtSaCdRhLaEqLqSdTpKvNcRlEvRlWlCvHvEcIlQvIvMqKcKvLdNdHdApNlVaVkKhAfCdDdVdPpEvEsLqNgIpLhIhHnDrVhPtLmLtAtMtEgYdCaSpGqGaDfLqRvKvLvLlNpKpPlElNcCqCfGaLaKaEqSqQvIlLlSlLvLcSvDrIvGvSvGqIcRvYvLcHvEvNvKqIwIaHaRfDpLlKaPrEnNqIwVgLwQhDcVvGpGhKdIiIrHtKyIgIdDd...
DPEFGAGGPWEMRERLGTGGFGNVCLYQHRELDLKIAIKSCRLELSTKNRERWCHEIQIMKKLNHANVVKACDVPEELNILIHDVPLLAMEYCSGGDLRKLLNKPENCCGLKESQILSLLSDIGSGIRYLHENKIIHRDLKPENIVLQDVGGKIIHKIIDLGYAKDVDQGELCTEFVGTLQYLAPELFENKPYTATVDYWSFGTMVFECIAGYRPFLHHLQPFTWHEKIKKKDPKCIFACEEMSGEVRFSSHLPQPNSLCSLIVEPMENWLQLMLNWDPQQRGGPVDLTLKQPRCFVLMDHILNLKIVHILNMTSAKIIS...
5EBZ_4_k12
0
-4.1
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90655273
Q6P9V9
[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
MdRaEaCeIaSeIeHaVkGaQlAqGsVlQvIlGvNvAlCqWvEvLqYvCcLvEvHqGvIaQaPlDlGqQaMhPvSpDdKpTpIaGqGdGdDdDaSlFqNvTnFqFwShEhThGnAvGrKgHtVaPgRnAyVaFyVeDfLqEaPcTpVrIcDvEcVcRcTvGdTsYsRvQnLrFdHdPpElQrLyIyTyGhKhEdDgAqAqNqNfYlAlRsGqHaYpTvIvGlKvEvIcIvDvLsVrLvDvRsInRvKvLsAvDvQpCtTpGhLhQqGaFyLeVyFeHaSeFqGrGrGnTtGrSqGnFnTvSlLvLnMlEvRvLcScVvDv...
MRECISIHVGQAGVQIGNACWELYCLEHGIQPDGQMPSDKTIGGGDDSFNTFFSETGAGKHVPRAVFVDLEPTVIDEVRTGTYRQLFHPEQLITGKEDAANNYARGHYTIGKEIIDLVLDRIRKLADQCTGLQGFLVFHSFGGGTGSGFTSLLMERLSVDYGKKSKLEFSIYPAPQVSTAVVEPYNSILTTHTTLEHSDCAFMVDNEAIYDICRRNLDIERPTYTNLNRLISQIVSSITASLRFDGALNVDLTEFQTNLVPYPRIHFPLATYAPVISAEKAYHEQLSVAEITNACFEPANQMVKCDPRHGKYMACCLLYR...
5SBB_3_k12
0
-4.7
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444205
P30419
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6ON6_2_k12
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444205
P46150
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5TKH_1_k12
0
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444205
P09545
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5V6K_1_k12
2
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174
P04642
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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174
P40732
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4CJF_4_k12
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s154
P0A2K1
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1C=CC=CC1
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4TVB_2_k12
0
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753
A0A172J1V3
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8GQF_1_k12
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79025
P55180
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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7ALS_3_k12
0
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11036532
P07711
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH1][CH2][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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6PS1_2_k12
1
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444306
O35423
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O=C(O)[C@@H](S)Cc1ccc(I)cc1
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1ALW_1_k12
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10267
P14618
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3U2Z_2_k12
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s749
Q9BPX1
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4CTZ_2_k12
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