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
54294270
P77588
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@@H](O)CO
LdGaVdEpGpElGlIvWlLlAvLvGlTlIvGlMlLvLvGlMlLvYvFlIvAvDlGcLpDpVdQdDpPvRlQlKvEvFlYsVvIlTlInLvIlPsAvIlArAsAvSlYsLvScMvFsFvGvFnGqLwTdEwVaSqLaApNvGrRdViVdDtVdYsWnAsRvYlAvDsWqLlFpTnTvPlLsLlLlLvDsIlGlLsLlAlGqAaSdQpRvDlIsGvAvLlVnGvIlDsAnFlMlIsVvTlGqLsVcAlTqLhThKrVyVqVvAsRvYvAvFsWlTvIvSnTlIvSsMvVvFvLsLlYvYcLlVcAvVrFsGvEvAsVnSpDp...
LGVEGEGIWLALGTIGMLLGMLYFIADGLDVQDPRQKEFYVITILIPAIAAASYLSMFFGFGLTEVSLANGRVVDVYWARYADWLFTTPLLLLDIGLLAGASQRDIGALVGIDAFMIVTGLVATLTKVVVARYAFWTISTISMVFLLYYLVAVFGEAVSDADEDTRSTFNALRNIILVTWAIYPVAWLVGTEGLALTGLYGETLLFMVLDLVAKVGFGFILLRSRAIMLGVEGEGIWLALGTIGMLLGMLYFIADGLDVQDPRQKEFYVITILIPAIAAASYLSMFFGFGLTEVSLANGRVVDVYWARYADWLFTTPLLL...
5KKH_3_k12
2
-6.6
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174
Q15858
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdRaDdIkTaLfLdEdCwVpGdKdGdRqYqGaEtVwWtRfGiSaWdQpGrEaNtVkAiVkKgIkFgSdSpRlDqEvKlSlWlFvRqEvTvEvLqYlNvTpVvMlLlRdHdEpNaIaLwGaFwIdAdSwDdMwTdSdRdHdSpSdTiQiLtWiLtIiTtHhYdHaEvMcGaSfLqYlDsYvLqQqLpTaTfLdDaTpVvSlClLlRqIaVlLlSlInAlSvGnLlAcHsLqHqIdEcIpFvGpKaPfArIkAfHqRqDaLdKaSrKnNqIwLgVaKhKpNvGsQyCiChIgAhDrLsGsLqAmVwMgHaSdQpSvTvNrQd...
ARDITLLECVGKGRYGEVWRGSWQGENVAVKIFSSRDEKSWFRETELYNTVMLRHENILGFIASDMTSRHSSTQLWLITHYHEMGSLYDYLQLTTLDTVSCLRIVLSIASGLAHLHIEIFGKPAIAHRDLKSKNILVKKNGQCCIADLGLAVMHSQSTNQLDVGNNPRVGTKRYMAPEVLDETIQVDCFDSYKRVDIWAFGLVLWEVARRMVSNGIVEDYKPPFYDVVPNDPSFEDMRKVVCVDQQRPNIPNRWFSDPTLTSLAKLMKECWYQNPSARLTALRIKKTLTKID
5S89_2_k12
0
-2.6
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78225628
P55245
[CH2][Branch1][=N][NH0][Branch1][C][H][C@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH2][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCNC1CCCCC1
DdLfSdAlSdVaPdTaRaPdAaEdPdElRvKlTlLvAvDlYvGvGcYlPvSvAlLlDvAcVlKvQvKvNvDvAvAsVvAcAvYsLlEvNpAhGdDpSfAlMsAnElNvVsRlNqEsWnLlKlSsLcGlAvRvRvQvWvTvLvFnAvQvEsYvAvKvLdEdPpAvGsRhAdQpElVsEvClYsAvDcSvSvRvNvDhYlTpRvAlAaEvLvVlKlNdTqGeKdLdPrSpGsCnTlKvLsLnElQsAcAlAlSvGvLnLyDdGpNlDsAlWvRlRsVlRlGsLcLqAlGvRvQvTpTvDsAsRqNsLsAcAvAsLnGvShPg...
DLSASVPTRPAEPERKTLADYGGYPSALDAVKQKNDAAVAAYLENAGDSAMAENVRNEWLKSLGARRQWTLFAQEYAKLEPAGRAQEVECYADSSRNDYTRAAELVKNTGKLPSGCTKLLEQAAASGLLDGNDAWRRVRGLLAGRQTTDARNLAAALGSPFDGGTQGSREYALLNVIGKEARKSPNAAALLSEMESGLSLEQRSFAWGVLGHYQSQNLNVPAALDYYGKVADRRQLTDDQIEWYARAALRARRWDELASVISHMPEKLQKSPTWLYWLARSRAATGNTQEAEKLYKQAAATGRNFYAVLAGEELGRKIDT...
5O24_1_k12
0
-4.5
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8200
P00004
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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3NBT_1_k12
0
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s1027
O14684
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CC1=C2NC(N3CCC(C(=O)N[C@H]4CCC[C@H]4CCc4ccccc4C(=O)O)CC3)=CC=C2CC=C1
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5TL9_4_k12
2
-6.6
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6503
Q9UVX6
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NC(CO)(CO)CO
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4N1I_3_k12
0
-3.3
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643474
O96013
[NH0][Branch1][C][CH3][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring1][#Branch2]
CN1CCC[C@H]1C(=O)O
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4QUR_2_k12
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5232593
Q7Z3B1
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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5EXK_1_k12
0
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5288834
A4GYZ0
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1UU5_2_k12
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149747430
P0ACA6
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1S54_1_k12
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s342
Q1DB04
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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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STINFANREINFKIVYYGPGLSGKTTNLKWIYSKVPEGRKGEMVSLATEDERTLFFDFLPLDIGEVKGFKTRFHLYTVPGQVFYNASRKLILRGVDGIVFVADSAPNRLRANAESMRNMRENLAEYGLTLDDVPIVIQVNKRDLPDALPVEMVRAVVDPEGKFPVLEAVATEGKGVFETLKEVSRLVLARVASTINFANREINFKIVYYGPGLSGKTTNLKWIYSKVPEGRKGEMVSLATEDERTLFFDFLPLDIGEVKGFKTRFHLYTVPGQVFYNASRKLILRGVDGIVFVADSAPNRLRANAESMRNMRENLAEYGL...
3T1V_1_k12
1
-8.6
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24139
O88279
[C@H1][Branch1][Ring1][OH0][H][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][Ring2]
CC(=O)N[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)O[C@H]1O
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AACPSQCSCSGTTVDCRSKRHASVPAGIPTNAQILYLHDNQITKLEPGVFDSLINLKELYLGSNQLGALPVGVFDSLTQLTVLDLGTNQLTVLPSAVFDRLVHLKELFMCCNKLTELPRGIERLTHLTHLALDQNQLKSIPHGAFDRLSSLTHAYLFGNPWDCECRDIMYLRNWVADHTSIAMRWDGKAVNDPDSAKCAGTNTPVRAVTEASTSPSKCP
3E6J_4_k12
2
-5.5
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169408165
P00720
[NH0][Branch1][#C][CH2][CH2][NH0][Branch1][C][H][S@][Branch1][C][CH3][=Branch1][C][=OH0][=OH0][CH2][CH2][CH2][CH0][=CH1][CH1][=CH0][Branch1][=N][S@@][=Branch1][C][=OH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][CH1][=CH0][Ring2][Ring1][Branch2][Ring1][N]
CS(=O)(=O)NCCN1CCCc2ccc(S(N)(=O)=O)cc21
SdGaFdRdKqMdAaFpPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDqMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMlRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GAZ_2_k12
2
-6.7
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s473
O15382
[C@H1][Branch1][S][SH0][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][NH0][Branch1][C][H][CH2][Ring1][Branch2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch2][Ring1][#C][NH0][NH1][NH0][Branch1][C][H][CH0][Branch2][Ring1][C][CH0][=CH1][CH0][Branch1][C][FH0][=CH0][Branch1][C][FH0][CH0][Branch1][C][FH0][=CH1][Ring1][=Branch2][=CH...
OC[C@H]1O[C@@H](SC2=CC(Br)=CNC2)[C@H](O)[C@@H](N2C=C(c3cc(F)c(F)c(F)c3)NN2)[C@H]1O
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7ZQX_2_k12
1
-7.8
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s92
P0DTC1
[CH1][=CH0][Branch1][C][FH0][CH0][Branch1][#Branch2][C@][Branch1][C][CH3][Branch1][C][CH3][OH0][H][=CH1][C@H1][CH0][Ring1][N][=CH0][CH0][=Branch2][Ring1][N][=CH1][CH0][Branch2][Ring1][C][CH0][=CH0][Branch1][C][CH3][NH0][Branch1][C][H][NH0][Branch1][C][H][NH0][Ring1][Branch2][CH3][=CH1][NH0][Ring1][#C][H][NH0][Ring2][Ri...
CC1=C(C2=CNC3=C4C=C(F)C(C(C)(C)O)=C[C@@H]4N([C@H](c4ccccc4)C4CCOCC4)C3=C2)N(C)NN1
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7UZN_2_k12
1
-9.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s172
P0A3G3
[OH0][=CH0][NH0][Branch2][Ring2][=Branch1][CH0][=CH1][CH1][=CH1][CH0][Branch2][Ring1][#Branch2][C@][Branch1][#C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch1][CH3][CH2][C@@H1][Branch1][C][CH3][CH2][Ring1][=N][=CH1][Ring2][Ring1][Ring1][CH2][CH0][=CH0][Ring2][Ring1][Branch2][CH1][=CH0][Branch1]...
C[C@H]1CCCN(Cc2cc3c(c(C(F)(F)F)c2)CN(c2cccc([C@]4(C5NNCN5C)C[C@@H](C)C4)c2)C3=O)C1
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KQAAADRRTVEKTWKLMDKVVRLCQNPKLQLKNSPPYILDILPDTYQHLRLILSKYDDNQKLAQLSENEYFKIYIDSLMKKSKRAIRLFKEGKERMYEEQSQDRRNLTKLSLIFSHMLAEIKAIFPNGQFQGDNFRITKADAAEFWRKFFGDKTIVPWKVFRQCLHEVHQISSGLEAMALKSTIDLTCNDYISVFEFDIFTRLFQPWGSILRNWNFLAVTHPGYMAFLTYDEVKARLQKYSTKPGSYIFRLSCTRLGQWAIGYVTGDGNILQTIPHNKPLFQALIDGSREGFYLYPDGRSYNPDLTGLCEKVTQEQYELY...
8QNH_1_k12
1
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8200
P12497
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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s441
P0A916
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CCCCCCCCOCCOC=COCCOCCO
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2F1T_1_k12
0
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s623
P01870
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Q58752
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Q0TR53
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6RHE_2_k12
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753
P11172
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6YVK_3_k12
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753
O29689
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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4EB5_2_k12
0
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9FCL_2_k12
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10964
Q8BGL3
[CH2][Branch1][Ring1][CH1][=OH0][CH1][=OH0]
O=CCC=O
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1TDG_1_k12
0
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121387263
P0AEP7
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8BEO_3_k12
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6A98_1_k12
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449488
Q5TJG6
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C1CNCN1
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8AVA_4_k12
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s596
Q47PU3
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2B5T_14_k12
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79025
P16404
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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1UZY_8_k12
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174
Q8ZL08
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3R0Z_1_k12
0
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90753697
P01857
[CH0][Branch1][O][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Branch1][Ring1][OH0][H][CH0][Branch1][=N][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][Ring2][Ring1][Branch2]
COc1cc(O)c(C(=O)c2ccccc2)cc1S(O)(O)O
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8JFV_1_k12
1
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62551
P54458
[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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8BGJ_1_k12
0
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444205
O96935
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1D7W_3_k12
0
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5288834
P68082
[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
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1UBL_1_k12
0
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s203
P0AE69
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NC[C@H]1CN(C2=C(c3ccccc3)CNC3=C2CNN3)CCO1
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2WMX_1_k12
1
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s94
P46462
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SMVRVAINGFGRIGRNFMRCWLQRKANSKLEIVGINDTSDPRTNAHLLKYDSMLGIFQDAEITADDDCIYAGGHAVKCVSDRNPENLPWSAWGIDLVIEATGVFTSREGASKHLSAGAKKVLITAPGKGNIPTYVVGVNHHTYDPSEDIVSNASCTTNCLAPIVKVLHEAFGIQQGMMTTTHSYTGDQRLLDASHRDLRRARAAAMNIVPTSTGAAKAVGLVIPELQGKLNGIALRVPTPNVSVVDFVAQVEKPTIAEQVNQVIKEASETTMKGIIHYSELELVSSDYRGHNASSILDASLTMVLGGNLVKVVAWYDNEW...
6GFP_3_k12
1
-9.1
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753
P19926
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3OKA_2_k12
0
-3.6
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174
Q5R5H1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GTFLFTSESVGEGHPDKICDQISDAVLDAHLQQDPDAKVACETVAKTGMILLAGEITSRAAVDYQKVVREAVKHIGYDDSSKGFDYKTCNVLVALEQQAPDIAQGVHLDRNEEDIGAGDQGLMFGYATDETEECMPLTIVLAHKLNAKLAELRRNGTLPWLRPDSKTQVTVQYMQDRGAVLPIRVHTIVISVQHDEEVCLDEMRDALKEKVIKAVVPAKYLDEDTIYHLQPSGRFVIGGPQGDAGLTGRKIIVDTYGGWGAHGGGAFSGKDYTKVDRSAAYAARWVAKSLVKGGLCRRVLVQVSYAIGVSHPLSISIFHY...
6FBP_1_k12
0
-1.8
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s714
P28720
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5JSW_2_k12
1
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446996
P01909
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5UF1_2_k12
0
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311
P40149
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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7ZZB_2_k12
2
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3UGC_2_k12
0
-3.6
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s232
P08709
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6AHE_1_k12
1
-10.6
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s688
P0A1F6
[NH0][Branch1][S][CH2][C@H1][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][FH0][CH2][Ring2][Ring1][Ring2]
NC[C@H](N)CN1CC(F)=C(O)NC1=O
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4U2K_4_k12
2
-6
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174
P83689
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5S7A_3_k12
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284
Q3Z3L4
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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1G6S_1_k12
0
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s648
P58154
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8CLH_5_k12
1
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P18031
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5OXK_3_k12
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Q57IS0
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Q9ZFE4
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5288834
Q27793
[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
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7GA4_3_k12
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174
Q9UGP5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3HWT_2_k12
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174
P0DTC2
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7U6A_1_k12
0
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174
P0AFL0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PR9_1_k12
0
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753
P22303
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1RW4_1_k12
0
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s719
P00489
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2FFR_2_k12
1
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753
P93819
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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KHHHHHHPMPKKIVVFSLAEELYGLDIFDVHEVVKDVSITKIPETPEFIEGIINLRGKIIPVIDLKKRFGIGKRGKSKDSRIIIVEILGQKAGLIVDAVHEVIPIDENSIEPPPPVTTIDTAFVEGIAKTDDKMIIIIKLHFLFEVNGKEMLLN
2QDL_1_k12
0
-3.4
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445318
P29473
[C@@H1][Branch1][#Branch2][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][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]
CCCCCCCCO[C@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
AdEfIpYdNdKdDdGfNkKtLkDdLkYkGkKkVwEkGfLkHaYkFpSwDpNpDpSvKrDgGgDtKfTtYkMmRkLiGkFmKkGmEwTgQdVdTdDpQfLkTiGkYiGwQiWwEmYkQiIwQtGpNpEdPdEvSvDdNtSdSmWdTtRqVwAtFkAiGwLmKgFgQqDlVpGwSiFkDmYwGwRwNfYaGaVqVlYcDvVfTlSvWlTqDvVpLdPdEpFdGdGpDpTlYaDdSaDlNqFpMrQnQtRtGaNtGtFkAiTkYiRkNgTaDcFnFsGvLpVhDhGfLkDiFkAmVkQiYkQhGaKwNaGaSaApHdGdEpGs...
AEIYNKDGNKLDLYGKVEGLHYFSDNDSKDGDKTYMRLGFKGETQVTDQLTGYGQWEYQIQGNEPESDNSSWTRVAFAGLKFQDVGSFDYGRNYGVVYDVTSWTDVLPEFGGDTYDSDNFMQQRGNGFATYRNTDFFGLVDGLDFAVQYQGKNGSAHGEGMTTNGRDDVFEQNGDGVGGSITYNYEGFGIGAAVSSSKRTWDQNNTGLIGTGDRAETYTGGLKYDANNIYLAAQYTQTYNATRVGSLGWANKAQNFEAVAQYQFDFGLRPFLAYLQSKGKNLGRGYDDEDILKYVDVGATYYFNKNMSTYVDYKINLLDD...
2XE3_1_k12
0
-4.6
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s652
P0A444
[CH1][Branch1][S][NH0][Branch1][C][H][CH0][=CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][=N][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][Branch2][=CH1][Ring2][Rin...
Oc1cccc(C2=CC(NC3=CNCC=C3)NC(N3CCOCC3)N2)c1
SdEvEvSvQvAvFvQlRvQlLlTcAlLlIlGvYhDrVlTvDdVdSpNfVdHpDdDcElLlEvFvTqRlRvGvLlVlTcPlRqMvAvElVlAvSpRfDdPlKqLcYqAqMqHqPfWaVfTdSdKdPdLfPfEvYvLlWvKvIdFkIaVwIeHpRaSdTvTdSiQdTiIdKdVdSdPqDqDdTqPqGvAnIvLvQvSvFvFvTvKvMpEvQpDqFwVfLwRaVfCfGlRfDsEhYtLrVhGdEnTgPrInKnNgFgQvWvVvRsHvCcLsKvNvGvEhEhIgHyVtVyLtDgTgPrPdDpPsAvLqDqEdVfRdKdCdDfRd...
SEESQAFQRQLTALIGYDVTDVSNVHDDELEFTRRGLVTPRMAEVASRDPKLYAMHPWVTSKPLPEYLWKIFIVIHRSTTSQTIKVSPDDTPGAILQSFFTKMEQDFVLRVCGRDEYLVGETPIKNFQWVRHCLKNGEEIHVVLDTPPDPALDEVRKCDRKFRVKIRGIDIPVLTVFVEANIQHGQQVLCQRRTSPKPFTEEVLWNVWLEFSIKIKDLPKGALLNLQIYCVRLLYYVNLLLIDHRFLLRRGEYVLHMWQISGNADKLTSATNPDKENSMSISILLDNMPNQLRKQLEAIIATDPLNPLTAEDKELLWHFR...
3P2B_1_k12
1
-8.9
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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...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
753
Q9HB20
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdEkGdVwLkYwKwWqTdNdYpLpTvGgWtQdPiRwWiFwVdLdDdNpGqIkLiSfYtYdDrSdQvDdKpGdStKpGdSiIdKrMlAvVqCwEdIkKdVdHdSpApDdNqTfRkMiEkLiIdIrPpGpEpQdHiFtYiMiKgAgVpNdAnAvEvRnQvRvWvLcVcAvLsGpSvSvKhAdSdLdTdDdTdRdLdVdPdRd
MEGVLYKWTNYLTGWQPRWFVLDNGILSYYDSQDKGSKGSIKMAVCEIKVHSADNTRMELIIPGEQHFYMKAVNAAERQRWLVALGSSKASLTDTRLVPR
3RCP_1_k12
0
-2.7
[0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
[0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
753
P67963
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGaPpLlSaGpLaReVeVeEeLeAdGdIdGfPqGrPlHqAlAlMlIqLsGlDqLrGhAdDaVyVeRyIeDyRaPpIqSdRpDpAqMsLnRfNsRyRfIyVaTyAaDdLlKqSdDpQvGrLvEvLlAvLlKlLsIlAlKlAhDqVeLyIeEdGeYdRqPaGcVpTcEvRvLsGlLnGdPpEvEsCnAcKvVsNaDqRnLyIaYyAeRyMfTyGaWaGwQnTdGdPdRcSsQrQpAdGdHaDqIvNvYlIcSvLvNqGlInLqHlAqIaGdRaGlDvEdRgPgVdPdPpLdNsLcVqGqDrFpGqGqGtSnMvFvLsLnVv...
AGPLSGLRVVELAGIGPGPHAAMILGDLGADVVRIDRPISRDAMLRNRRIVTADLKSDQGLELALKLIAKADVLIEGYRPGVTERLGLGPEECAKVNDRLIYARMTGWGQTGPRSQQAGHDINYISLNGILHAIGRGDERPVPPLNLVGDFGGGSMFLLVGILAALWERQSSGKGQVVDAAMVDGSSVLIQMMWAMRATGMWTDTRGANMLDGGAPYYDTYECADGRYVAVGAIEPQFYAAMLAGLGLDAAELPPQNDRARWPELRALLTEAFASHDRDHWGAVFANSDACVTPVLAFGEVHNEPHIIERNTFYEANGGW...
2GCI_1_k12
0
-2.7
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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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...
284
P07949
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
GdPvLlSvLvSlVlDvAvFvKaIpLvEpDpPpKqWaEaFdPdRpKvNqLkVaLwGdKdTwLpGaEaGdElFfGaKtVkVtKwAiTwAgFaHcLfKpGnRdAhGgYiTdTiVwAiVkKtMfLgKhEpNpAgSdPsSlEsLsRlDlLvLsSqEqFvNvVvLlKvQpVdNdHdPqHqVaIkKhLwYrGhAwChSdQhDdGdPgLiLmLtItVtEhYdAaKpYqAaSfLlRqGvFcLlRvEcSvRdKdVdGvEvRhAyLdThMvGlDnLlIlSvFqAlWlQlIvSlQvGvMlQlYvLcAqEvMqKqLkVfHqRqDaLdAaArRn...
GPLSLSVDAFKILEDPKWEFPRKNLVLGKTLGEGEFGKVVKATAFHLKGRAGYTTVAVKMLKENASPSELRDLLSEFNVLKQVNHPHVIKLYGACSQDGPLLLIVEYAKYASLRGFLRESRKVGERALTMGDLISFAWQISQGMQYLAEMKLVHRDLAARNILVAEGRKMKISDFGLSRDVYEEDSYVKRSQGRIPVKWMAIESLFDHIYTTQSDVWSFGVLLWEIVTLGGNPYPGIPPERLFNLLKTGHRMERPDNCSEEMYRLMLQCWKQEPDKRPVFADISKDLEKMMVKRR
6NE7_1_k12
0
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446145
A3T0D1
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64960
P30556
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1X0K_6_k12
0
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5997
Q5DRA5
[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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GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
5VRA_4_k12
2
-7
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444205
P29474
[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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APADNTVNIKTFDKVKNAFGDGLSQSAEGTFTFPADVTTVKTIKMFIKNECPNKTCDEWDRYANVYVKNKTTGEWYEIGRFITPYWVGTEKLPRGLEIDVTDFKSLLSGNTELKIYTETWLAKGREYSVDFDIVYGTPDYKYSAVVPVIQYNKSSIDGVPYGKAHTLGLKKNIQLPTNTEKAYLRTTISGWGHAKPYDAGSRGCAEWCFRTHTIAINNANTFQHQLGALGCSANPINNQSPGNWAPDRAGWCPGMAVPTRIDVLNNSLTGSTFSYEYKFQSWTNNGTNGDAFYAISSFVIAKSNTPISAPVVTN
1PNF_1_k12
2
-6.2
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62551
P05311
[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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QLLPGARDLNRIDDRQRKEQLQRDIERALTRPPVELNPQSEAAAPARKPDATSGHTVTVHAVDLDFGVEGRLFDPAPLVQDYLNRPLDNEQLFLLVKALSAALYDRGYATSIVTFVPPGVVDGVLKLKVEWGRIKGWLIDGKPLEGTRDRMMVFSAMPGWQDKVLNTFDIDQANYNINNGGKTGNITIVPADEYGYSYLDLQLQRRALPRVSLGMDNSGPGTPENGRYKYNASVTANDLLGLNDTLGLYIGNRYYRDAGHDAERNYDLMYSVPLGRTRLDLQTGYSTYRNLLKYGQYQSAGNSRSFGLKATRLLYRDTRS...
4QL0_5_k12
0
-3.6
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753
P11838
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3H_1_k12
0
-2.8
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14257
P01857
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
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ITGRPEWIWLALGTALMGLGTLYFLVKGMGVSDPDAKKFYAITTLVPAIAFTMYLSMLLGYGLTMVPFGGEQNPIYWARYADWLFTTPLLLLDLALLVDADQGTILALVGADGIMIGTGLVGALTKVYSYRFVWWAISTAAMLYILYVLFFGFTSKAESMRPEVASTFKVLRNVTVVLWSAYPVVWLIGSEGAGIVPLNIETLLFMVLDVSAKVGFGLILLRSRAIFGEAE
5B6W_2_k12
0
-3.5
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s212
Q14680
[NH0][Branch1][C][H][CH1][=CH0][Branch2][Ring1][=Branch1][CH0][=CH1][CH1][=CH0][Branch1][N][OH0][CH2][CH2][NH0][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1][CH1][=CH1][Ring1][#C][CH2][NH0][NH0][Branch1][C][H][CH1][=CH0][Branch1][N][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][Ring2][Ring1][P][Ring1...
C1=CC(C2=CNN3CC(c4ccc(OCCN5CCCCC5)cc4)=CNC23)=CCN1
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PLGSMKDYDELLKYYELHETIGTFAKVKLACHILTGEMVAIKIMDKNTDLPRIKTEIEALKNLRHQHICQLYHVLETANKIFMVLEYCPGGELFDYIISQDRLSEEETRVVFRQIVSAVAYVHSQGYAHRDLKPENLLFDEYHKLKLIDFGLCAKPKGNKCGSLAYAAPELIQGKGSEADVWSMGILLYVLMCGFLPFDDDNVMALYKKIMRGKYDVPKWLSPSSILLLQQMLQVDPKKRISMKNLLNHPWIMQDYNYPVEWQSKNPFIHLDDDCVTELRQTMEDLISLWQYDHLTATYLLLLAKKARGKPVRLRPLGSM...
6GVX_1_k12
1
-9.1
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s1017
Q7M537
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3CNN_1_k12
1
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444205
Q9NYK1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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8S9H_1_k12
0
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6184
P80484
[CH2][Branch1][Ring2][CH2][CH1][=OH0][CH2][CH2][CH3]
CCCCCC=O
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MKPHPWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIEQYVNV
3N8M_2_k12
0
-3
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s627
Q6JHU9
[C@H1][Branch2][Ring2][Branch1][NH0][Branch2][Ring1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch2][Ring1][Ring1][NH0][Branch1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][H][C@H1][Branch1][C][CH3][CH3][H][Branch2][Ring1][N][CH0][Branch2][Ring1][#Branch1][NH0][Branch1][C][H][C@H1...
CC(C)C[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)C(C)C)C(=O)N[C@H](CO)C[C@@H]1CCNC1=O
SdGaFdRdKqMdAaFaPdScGpKlVqElGlCqMwVkQwVkTaCaGpThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSpEvDcMqLqNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQqAaGpNnVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPfGlQaTkFwSkVwLfAfCdYaNnGrSgPtSdGdViYgQmCfAtMqRfPpNlFrTwItKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYfDgCyViSyFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7JQ0_1_k12
1
-7.7
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176
Q7KQL8
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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MVIQVTNKEEFEAILSEADKLVVVDFFATWCGPCKMIAPFFEELSEEYPDKVVFIKVDVDEVPDVAAKYGITSMPTFKFFKNGKKVDELVGANQEKLKQMILKHAP
2YOI_1_k12
0
-2.4
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s171
P58154
[C@@H1][Branch2][Ring1][Ring1][CH2][SH0][CH2][CH2][C@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][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@H...
NC1=C2NCN([C@@H]3O[C@@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@H]3O)C2NCN1
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ASADWKPGHAMPSLFKVQNVNLERCELANYKQSIPMPVHMNIAKYMQLCQYLNTCTLAVPANMRVIHFGAGSDKGIAPGTSVLRQWLPTDAIIIDNDLNEFVSDADITLFGDCVTVRVGQQVDLVISDMYDPTTKNVTGSNESKALFFTYLCNLINNNLALGGSVAIKITEHSWSVELYELMGKFAWWTVFCTNANASSSEGFLLGINYLGTIKENIDGGAMHANYIFWRNSTPMNLSTYSLFDLSKFQLKLKGTPVLQLKESQINELVISLLSQGKLLIRDNDTLSVSTD
5YNQ_2_k12
1
-7.6
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SKVSVAPLHLESAKEPPLNTYKPKEPFTATIVSVESLVGPKAPGETCHIVIDHGGNVPYWEGQSYGVIPPGENPKKPGAPQNVRLYSIASTRYGDNFDGRTGSLCVRRAVYYDPETGKEDPSKNGVCSNFLCNSKPGDKIQLTGPSGKIMLLPEEDPNATHIMIATGTGVAPFRGYLRRMFMEDVPNYRFGGLAWLFLGVANSDSLLYDEEFTSYLKQYPDNFRYDKALSREQKNRSGGKMYVQDKIEEYSDEIFKLLDGGAHIYFCGLKGMMPGIQDTLKKVAERRGESWDQKLAQLKKNKQWHVEVS
5VW2_3_k12
0
-2.5
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753
B2RWS6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ERRYREASARKKIRLDRKYIVSCKQTEVPLSVPWDPSNQVYLSYNNVSSLKMLVAKDNWVLSSEISQVRLYTLEDDKFLSFHMEMVVHVDAAQAFLLLSDLRQRPEWDKHYRSVELVQQVDEDDAIYHVTSPALGGHTKPQDFVILASRRKPCDNGDPYVIALRSVTLPTHRETPEYRRGETLCSGFCLWREGDQLTKVSYYNQATPGVLNYVTTNVAGLSSEFYTTFKACEQFLLDNR
3FO5_2_k12
0
-4
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s893
O31633
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CC(C)(CO[P@@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N2CNC3=C(N)NCN[C@@H]32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCS
FdRaPlLdPfIdTwLfQdRdGdAqLkRiLwEhPfMdVdEpAvDcVlPvEvLqVlEvLlAcDvAvNqRvEvVlLqQqYfMdSaAaPsQnRpPsDvWvYvRvQvAqIvAvDvQvRvEvGrRfAkLgPkLtVfViRdLgGnNnRhItVfGwTiTkRiFwLgDpFaMdPpAvLqPtAeCtEeIiGeGrTtWdLgErQpSvQcHpGpMvGcLvNvAlSvMvKvYlLrMvLvRcHcAcFcDvSvWvQvMhVfRkVyQkLyKkTgAfApSpNnLvRvSvQvRvAvIvEvKlLlGvAwVaRfEpGdVkLaRaNqHdRdRaLtAhGvGg...
FRPLPITLQRGALRLEPMVEADVPELVELADANREVLQYMSAPQRPDWYRQAIADQREGRALPLVVRLGNRIVGTTRFLDFMPALPACEIGGTWLEQSQHGMGLNASMKYLMLRHAFDSWQMVRVQLKTAASNLRSQRAIEKLGAVREGVLRNHRRLAGGRLDDSVLYSITDHEWPQVKAALEAGFSGRPLPITLQRGALRLEPMVEADVPELVELADANREVLQYMSAPQRPDWYRQAIADQREGRALPLVVRLGNRIVGTTRFLDFMPALPACEIGGTWLEQSQHGMGLNASMKYLMLRHAFDSWQMVRVQLKTAASN...
8GXK_1_k12
1
-9.1
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s282
Q9PEM7
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3S6G_2_k12
2
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s524
P09464
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7FRI_1_k12
2
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s562
P9WQG9
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1M4I_2_k12
1
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s660
P11838
[C@@][Branch2][Ring1][Ring1][CH0][=CH1][SH0][CH1][Branch1][=Branch2][CH2][NH0][Branch1][C][CH3][CH2][CH1][=CH2][NH0][Ring1][O][H][Branch1][Ring1][OH0][H][CH2][NH0][Branch1][C][H][C@@H1][Branch2][Ring2][Ring1][C@H1][NH0][Branch1][C][H][C@@H1][Branch2][Ring1][Ring1][CH0][=CH1][CH1][=CH0][Branch1][=Branch2][C@@][Branch1][...
C=CCN(C)CC1NC([C@]2(O)CN[C@@H]([C@H]3N[C@@H](c4ccc(C(F)(F)F)cc4)NO3)C2)=CS1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
8Q0W_3_k12
1
-9.4
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3893
P82995
[CH2][Branch1][#Branch2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC(=O)O
MdIdTdClGvQlVlScSvSqLqAvPlCcIlPvYcVqRqGpGnGdAdVdPdPpAsCnClNrGsIvRvNvVqNvNvLvAqRdTdTlPvDsRqQlAvAnClNvCsLlKlQvLvSvAvSvVrPdGrVgNhPqNvNrAqAqAcLpPcGvKvCsGvVhSdIdPpYdKgIsSdApSpTdNdCsAvTvVgKd
MITCGQVSSSLAPCIPYVRGGGAVPPACCNGIRNVNNLARTTPDRQAACNCLKQLSASVPGVNPNNAAALPGKCGVSIPYKISASTNCATVK
2B5S_1_k12
2
-6
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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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0]
75974
P95629
[CH1][=CH1][OH0][CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH1][Ring1][#Branch2]
O=C(O)Cc1ccco1
SdRpPdQcSvTvLlRvRvAlIlTvAvAqYqRfRpPaElTvEvClLfPpPlLlVlEvAlAlTdQdSdKpEvIlRlDvAqAlAlSvTqAlRlKvLlIlEvAlLlRdGpKvHpSpGlSaGvEvQqFqVfTqGeEaTaIlRvEsAnLlKvRsScKpEvLvElEvKlGfFaSeYaSaYeDeMaLfGdEfAqAaTqTdAqAvDqAlEvRvYrYlRvDrYlEqSvAnIlHvAvIqGlKvAsSqAvGpRvGaIaYqEsGgPyGhIySeIyKeLlSrArLnHdPnRhYlSpRpAdQdAlAvRvVsMlGvErLsLlPvRsVvKlAvLsAl...
SRPQSTLRRAITAAYRRPETECLPPLVEAATQSKEIRDAAASTARKLIEALRGKHSGSGEQFVTGETIREALKRSKELEEKGFSYSYDMLGEAATTAADAERYYRDYESAIHAIGKASAGRGIYEGPGISIKLSALHPRYSRAQAARVMGELLPRVKALALLAKNYDIGLNIDAEEADRLELSLDLLEVLCLDGDLSGWNGMGFVVQAYGKRCPFVLDFIIDLARRSGRRIMVRLVKGAYWDAEIKRAQLDGLADFPVFTRKIHTDVSYIACAAKLLAATDVVFPQFATHNAQTLAAIYHMAGKDFHVGKYEFQCLHGMG...
8DKQ_2_k12
2
-5
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123223
P9WGR1
[CH2][Branch1][Ring2][CH2][OH0][CH3][OH0][CH2][CH3]
CCOCCOC
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4OXN_1_k12
0
-2.8
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174
P05311
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6Y4T_1_k12
0
-2.4
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8200
P41148
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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EKFAFQAEVNRMMKLIINSLYKNKEIFLRELISNASDALDKIRLISLTDENALAGNEELTVKIKCDKEKNLLHVTDTGVGMTREELVKNLGIAKSGTSEFLNKMTESTSELIGQFGVGFYSAFLVADKVIVTSKHNNDTQHIWESDSNEFSVIADPRGNTLGRGTTITLVLKEEASDYLELDTIKNLVKKYSQFINFPIYVWSSKTTVWDWELMN
5TTZ_1_k12
0
-3.9
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s927
Q9HKI3
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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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TVVTTADTSQLYALAARHGLKLHGPLTVNELGLDYRIVIATVDDGRRWVLRIPRRAEVSAKVEPEARVLAMLKNRLPFAVPDWRVANAELVAYPMLEDSTAMVIQPGSSTPDWVVPQDSEVFAESFATALAALHAVPISAAVDAGMLIRTPTQARQKVADDVDRVRREFVVNDKRLHRWQRWLDDDSSWPDFSVVVHGDLYVGHVLIDNTERVSGMIDWSEARVDDPAIDMAAHLMVFGEEGLAKLLLTYEAAGGRVWPRLAHHIAERLAFGAVTYALFALDSGNEEYLAAAKAQLAAAE
5IGP_3_k12
2
-6.8
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s120
P0C0Y8
[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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SNKKTKLIHGGHTTDDYTGAVTTPIYQTSTYLQDDIGDLRQGYEYSRTANPTRSSVESVIATLENGKHGFAFSSGVAAISAVVMLLDKGDHIILNSDVYGGTNRALTKVFTRFGIEVDFVDTTHTDSIVQAIRPTTKMLFIETPSNPLLRVTDIKKSAEIAKEHGLISVVDNTFMTPYYQNPLDLGIDIVLHSATKYLGGHSDVVAGLVATSDDKLAERLAFISNSTGGILGPQDSYLLVRGIKTLGLRMEQINRSVIEIIKMLQAHPAVQQVFHPSIESHLNHDVHMAQADGHTGVIAFEVKNTESAKQLIKATSYYTL...
7MD1_3_k12
0
-4.3
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