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
70931
Q8KG93
[CH2][Branch1][=Branch2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOCCOCCOC
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QETQGQAAARAAAADLAAGQDDEPRILEAPAPDARRVYVNDPAHFAAVTQQFVIDGEAGRVIGMIDGGFLPNPVVADDGSFIAHASTVFSRIARGERTDYVEVFDPVTLLPTADIELPDAPRFLVGTYPWMTSLTPDGKTLLFYQFSPAPAVGVVDLEGKAFKRMLDVPDCYHIFPTAPDTFFMHCRDGSLAKVAFGTEGTPEITHTEVFHPEDEFLINHPAYSQKAGRLVWPTYTGKIHQIDLSSGDAKFLPAVEALTEAERADGWRPGGWQQVAYHRALDRIYLLVDQRDEWRHKTASRFVVVLDAKTGERLAKFEMG...
3PXW_3_k12
0
-3
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753
P43490
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EFTTVNVNYPEGEVVGVSVLGIESFRGVPFAQPPVGNLRLKPPVRYTENIGTKDTTGIGPSCPQMYLSTGNGELLFQLVGNLINIPLFQTATLSSEDCLTLNIQRPAGTTSNSSLPVLFWIFGGGFELGTNQYYDGIDLLTEGISLGEPFIFVAINYRVGGFGFLGGKEIKADGSSNLGLLDQRIALEWVADNIASFGGDPSKVTIWGESAGSISVFDQMALYGGNNKYKGKALFRGGIMNSGSVVPAAPVDGVKAQAIYDHVVSEAGCAGTSDTLACLRTVDYTKFLTAVNSVPGIVSYSSIALSYLPRPDGVVLIDSP...
4BE4_1_k12
0
-3
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174
Q6DHI5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5XTU_1_k12
0
-2.3
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8172
F6BCS4
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6HK1_1_k12
0
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s75
A4FLS1
[C@@H1][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][CH1][Branch1][C][CH3][CH0][=CH0][Branch1][Ring2][CH2][Ring1][N][CH2][CH0][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][CH2][CH1][=CH1][Ring1][#Branch1][CH0][Ring1][N][=OH0]
CC1O[C@@H](CC(=O)O)CC2=C1C(=O)C1=C(C=CCC1=O)C2
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MAPLTQDRIVVTALGILDAEGLDALSMRRLAQELKTGHASLYAHVGNRDELLDLVFDIVLTEVEVPEPEPGRWAEQVKEMCRSLRRMFLAHRDLARIAIDRVPLGPNGMVGMERTMNLLRSGGLHDELAAYGGDLLSTFVTAEALEQSSRVFADQLHGYLKSLPATSFPNLVHLAGPITSLDSDRRFELGLEIIIAGLLAGAAPLTQDRIVVTALGILDAEGLDALSMRRLAQELKTGHASLYAHVGNRDELLDLVFDIVLTEVEVPEPEPGRWAEQVKEMCRSLRRMFLAHRDLARIAIDRVPLGPNGMVGMERTMNLL...
3B6C_1_k12
1
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s752
A3M8H2
[CH3][C@@][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][CH2][NH0][Branch2][Ring2][Ring2][C@H1][NH0][Branch1][C][H][NH0][CH0][Branch1][#C][CH0][=CH0][Branch1][C][FH0][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][Branch2][=CH1][NH0][Branch1][C][H][C@H1][Ring1][=C][SH0][Ring2][Ring1][C][CH2][CH2][Ring2][Ring1][O]
CC1(N)CCN([C@H]2NN3C(c4ccc(F)cc4F)=CN[C@H]3S2)CC1
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7SQM_1_k12
1
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174
P05656
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7UFY_1_k12
0
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8200
Q8BHN3
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7KB6_5_k12
0
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447053
650731
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174
P26295
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5FGW_2_k12
0
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174
P07858
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZC3_2_k12
0
-2.4
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3033
P24627
[CH0][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][=CH0][Branch1][P][NH0][Branch1][C][H][CH0][=CH0][Branch1][C][ClH0][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][CH1][=CH1][Ring2][Ring1][Branch1]
O=C(O)Cc1ccccc1Nc1c(Cl)cccc1Cl
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3IB0_3_k12
2
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284
P0A1F6
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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3PNS_4_k12
0
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s98
P45550
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][C][CH3][CH0][Branch1][N][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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4LMB_2_k12
0
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5232593
Q9Z2V5
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3CC1_6_k12
0
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3MCF_1_k12
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s747
Q92506
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4F4C_4_k12
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64960
G4NAZ1
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1UU4_1_k12
0
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79025
P11838
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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6GYA_2_k12
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445184
D0VKF5
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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6SZ6_1_k12
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444205
P27918
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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CHPRLSLHRPALEDLLLGSEANLTCTLTGLRDASGVTFTWTPSSGKSAVQGPPERDLCGCYSVSSVLPGCAEPWNHGKTFTCTAAYPESKTPLTATLSKSGNTFRPEVHLLPPPSEELALNELVTLTCLARGFSPKDVLVRWLQGSQELPREKYLTWASRQEPSQGTTTFAVTSILRVAAEDWKKGDTFSCMVGHEALPLAFTQKTIDR
2QEJ_2_k12
0
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62551
Q9U6Y8
[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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4O8H_1_k12
0
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753
P0A962
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2OCD_1_k12
0
-3.3
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174
P00749
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ZRR_1_k12
0
-2
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444205
P0DTD1
[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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QVQLQQWGAGLLKPSETLSLTCGVYGESLSGHYWSWVRQPPGKRLEWIGEIKHNGSPNYHPSLKSRVTISLDMSKNQFSLNLTSVTAADTAVYFCARRSNWPYLPFDPWGQGTLVTVSSASTKGPSVFPLAPSSKSTSGGTAALGCLVKDYFPEPVTVSWNSGALTSGVHTFPAVLQSSGLYSLSSVVTVPSSSLGTQTYICNVNHKPSNTKVDKKVEPK
4R4B_1_k12
0
-4.3
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s219
A6T6Z0
[C@@H1][Branch2][Ring1][S][CH2][OH0][S@@][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][C@@H1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH2][OH0][H][H][Branch1][Ring1][OH0][H][OH0][H][OH0][C@@H1][Branch2][Ring1][=N][NH0][CH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH1][=CH0][Branch1][Ring2][...
Nc1cc(CO)cc2c1N([C@@H]1O[C@@H](COS(O)(O)NC(=O)[C@@H](N)CO)[C@@H](O)[C@H]1O)CN2
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MLDPNLLRTEPDAVAEKLARRGFKLDVDKLRALEERRKVLQVQTENLQAERNSRSKSIGQAKADIEPLRLEVNKLGEQLDAAKSELETLLAEIRDIALAIPNIPHDDVPVGRDENDNVEVSRWGTPRQFDFEVRDHVTLGEMHGGLDFAAAVKLTGSRFVVMKGQLARLHRALAQFMLDLHTEQHGYSENYVPYLVNQDTLYGTGQLPKFAGDLFHTRPLEEEADSSNYALIPTAEVPLTNLVRDEIIDEDDLPIKMTAHTPCFRSEDTRGLIRMHQFDKVEMVQIVRPEDSMAALEEMTGHAEKVLQLLGLPYRKVALC...
7AP1_2_k12
1
-9.9
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s589
P12497
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8ECG_2_k12
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s649
Q09152
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CN(C[C@@H](O)CN1C=CNC1)c1ccc(Cl)cc1
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5QT8_1_k12
2
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62551
P36837
[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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8B1G_3_k12
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176
P12337
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3BEM_3_k12
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753
Q95M18
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3O2F_2_k12
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s672
B0C4I0
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CC(C)([C@H](NCCC=O)C(=O)O)S(=O)O
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DLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQNPLTHLDKLITYTSDDIRSISPVAQQHVQTGMTIGQLCDAAIRYSDGTAANLLLADLGGPGGGTAAFTGYLRSLGDTVSRLDAEEPELNRDPPGDERDTTTPHAIALVLQQLVLGNALPPDKRALLTDWMARNTTGAKRIRAGFPADWKVIDKTGTGDYGRANDIAVVWSPTGVPYVVAVMSDRAGGGYDAEPREALLAEAATCVAGVLADLADRFAELERRYDARLGVYVPATGTTAAIEYRADERFAFCSTFKAPLVAAVLHQ...
8EC4_1_k12
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174
A1D1Z9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5PYD_2_k12
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s441
P67998
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CN[C@@H]1CCO[C@](C)(n2cc(C3=C(C4=CN=C5C=CC=CC45)C(=O)NC3)c3ccccc32)[C@@H]1OC
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4RLO_1_k12
1
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19982973
P07550
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][CH3][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3]
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5D6L_5_k12
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126842989
Q00959
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5VIH_2_k12
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64689
Q91WR5
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447053
P14273
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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4CTP_2_k12
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E0SRA9
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90655273
Q9FFF6
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OS(O)(O)CCN1CCOCC1
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1567
P80457
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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2XTT_1_k12
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s420
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APSHVPFLLIGGGTAAFAAARSIRARDPGARVLIVSEDPELPYMRPPLSKELWFSDDPNVTKTLRFKQWNGKERSIYFQPPSFYVSAQDLPHIENGGVAVLTGKKVVQLDVRDNMVKLNDGSQITYEKCLIATGGTPRSLSAIDRAGAEVKSRTTLFRKIGDFRSLEKISREVKSITIIGGGFLGSELACALGRKARALGTEVIQLFPEKGNMGKILPEYLSNWTMEKVRREGVKVMPNAIVQSVGVSSGKLLIKLKDGRKVETDHIVAAVGLEPNVELAKTGGLEIDSDFGGFRVNAELQARSNIWVAGDAACFYDIKL...
4BUR_2_k12
1
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440641
P16092
[C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][Ring2][Ring1][Branch1]
O=P(O)(O)OC[C@H]1O[C@](O)(CO)[C@@H](O)[C@@H]1O
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QKKKKIAVMTSGGDSPGMNAAVRAVVRTGIHFGCDVFAVYEGYEGLLRGGKYLKKMAWEDVRGWLSEGGTLIGTARSMEFRKREGRRQAAGNLISQGIDALVVCGGDGSLTGADLFRHEWPSLVDELVAEGRFTKEEVAPYKNLSIVGLVGSIDNDMSGTDSTIGAYSALERICEMVDYIDATAKSHSRAFVVEVMGRHCGWLALMAGIATGADYIFIPERAVPHGKWQDELKEVCQRHRSKGRRNNTIIVAEGALDDQLNPVTANDVKDALIELGLDTKVTILGHVQRGGTAVAHDRWLATLQGVDAVKAVLEFTPETP...
3O8O_1_k12
2
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174
Q9H777
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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MDVTFLGTGAAYPSPTRGASAVVLRCEGECWLFDCGEGTQTQLMKSQLKAGRITKIFITHLHGDHFFGLPGLLCTISLQSQPIEIYGPVGLRDFIWRTMELSHTELVFHYVVHELVPTADQCPAQGRTILLDSEENSYLLFDDEQFVVKAFRLFHRIPSFGFSVVEKKVGRKICILGDCSGVVGDGGVKLCFEADLLIHEATLDDAQMDKAKEHGHSTPQMAATFAKLCRAKRLVLTHFSQRYQEVTLAEDFMVISIPIMDVTFLGTGAAYPSPTRGASAVVLRCEGECWLFDCGEGTQTQLMKSQLKAGRITKIFITHL...
3ZWF_1_k12
0
-2.8
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s484
O34453
[CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][O][NH0][Branch1][#Branch1][CH1][Branch1][C][CH3][OH0][H][H][C@H1][Branch1][=C][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][OH0][Ring2][Ring1][O]
CC(O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)C[C@@H]1O
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1N1V_1_k12
1
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73437615
Q76LV2
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Cc1cn(-c2cc3c(c(CC(C)C)c2)C(=O)NCC3)c2c1C(=O)CC(C)(C)C2
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4O09_1_k12
1
-12.7
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s1055
O04385
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NC(=O)C1=CC=CN([C@@H]2O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@@H](N4CNC5=C(N)NCNC54)[C@H](OP(=O)(O)O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
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TLSILVAHDLQRVIGFENQLPWHLPNDLKHVKKLSTGHTLVMGRKTFESIGKPLPNRRNVVLTSDTSFNVEGVDVIHSIEDIYQLPGHVFIFGGQTLFEEMIDKVDDMYITVIEGKFRGDTFFPPYTFEDWEVASSVEGKLDEKNTIPHTFLHLIRKKLVPR
6PR9_1_k12
1
-11.8
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3SRR_2_k12
1
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s329
Q16836
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1F0Y_2_k12
1
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91580285
P50120
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7JVG_1_k12
1
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12389
P02945
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
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5B6V_9_k12
0
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753
P09095
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5G6P_1_k12
0
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311
Q4LAB0
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O=C(O)CC(O)(CC(=O)O)C(=O)O
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6TYR_2_k12
0
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129012084
P23819
[CH2][NH0][Branch1][C][H][C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][C@H1][CH1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][C][H][OH0][C@@H1][Ring2][Ring1][C][Ring1][#Branch2]
O=C(O)C1NO[C@H]2CN[C@H](C(=O)O)[C@@H]12
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5NG9_4_k12
1
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753
Q65900
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MKELIKVIAFDADDTLWSNEPFFQEVEKQYTDLLKPYGTSKEISAALFQTEMNNLQILGYGAKAFTISMVETALQISNGKIAADIIRQIVDLGKSLLKMPIELLPGVKETLKTLKETGKYKLVVATKGDLLDQENKLERSGLSPYFDHIEVMSDKTEKEYLRLLSILQIAPSELLMVGNSFKSDIQPVLSLGGYGVHIPFEETFAHERLKQVKRLDDLLSLLG
3DDH_1_k12
0
-3.5
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847252
Q92974
[CH0][Branch1][O][NH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][CH2][CH3][H][=CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][OH0][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring2][Ring1][Ring2][Ring1][=Branch1]
CCC(=O)Nc1c(C(N)=O)oc2ccccc12
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AIRKKLVIVGDGACGKTCLLIVFSKDQFPEVYVPTVFENYVADIEVDGKQVELALWDTAGQEDYDRLRPLSYPDTDVILMCFSIDSPDSLENIPEKWTPEVKHFCPNVPIILVGNKKDLRNDEHTRRELAKMKQEPVKPEEGRDMANRIGAFGYMECSAKTKDGVREVFEMATRAALQA
7G83_3_k12
2
-5.2
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753
P21796
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5C4T_1_k12
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996
Q9I406
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GIVEQCCTSICSLYQLENYCNVNQHLCGSHLVEALYLVCGERGFFYT
5UU4_1_k12
0
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5288834
Q9U6Y4
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
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6G2Z_2_k12
0
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174
P49841
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
LdKdKkIdFwIfEfSfPwSaYfAfPfNaAeFwTdFaDaSpTvDrKqGfFiYwTtSwVhQqDlGqRfVtIwKtYqErGdPdNpSgGgFiTdDtFfAeYgAqSaPpFqWaNdKdAvFpCrEgNnSdTnDpPlEvKcRcPlLrCrGwRgTwYqDyIkSeYaDqYhKvNqSqQkMiYwItVaDiGqHrYlHgLtCwViVgGhKnErGyGyYhAtTdQrLqAdTaSdVpQpGpVqPgFaKhWgLkYhAeVwTyVaDpQnRvTqGrIkViYkFtTkDgVqSaSsIpHaDtDpShPpEvGrVvEvEvIcMvNvTvSqDgRqTfGmRw...
LKKIFIESPSYAPNAFTFDSTDKGFYTSVQDGRVIKYEGPNSGFTDFAYASPFWNKAFCENSTDPEKRPLCGRTYDISYDYKNSQMYIVDGHYHLCVVGKEGGYATQLATSVQGVPFKWLYAVTVDQRTGIVYFTDVSSIHDDSPEGVEEIMNTSDRTGRLMKYDPSTKETTLLLKELHVPGGAEISADGSFVVVAEFLSNRIVKYWLEGPKKGSAEFLVTIPNPGNIKRNSDGHFWVSSSEELDGGQRVVSRGIKFDGFGNILQVIPLPPPYEGEHFEQIQEHDGLLYIGSLFHSSVGILVYDDHDN
6ZEA_2_k12
0
-2.3
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s35
P52215
[C@@H1][Branch2][Ring2][=Branch2][CH2][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][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][Branch1][Ring1][OH0][H][OH0][Ring1][O][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]4O[C@@H](O)[C@H](O)[C@@H]4O)[C@@H](O)[C@H]3O)C2NCN1
MdLdKdPdDdNdLdPpVdTdFdGdKvNvDfVkEdIwIpAdRkEaTwLpYdRdGdFlFkStLkDiLkYtRwFiRkHgRaLdFvNvGgQhMiSdHdEiVdRiRaEiIaFiEgRnGaHeAkAaVfLeLwPeFaDaPlVvRqDqEkVtVkLwIkEwQaIaRqIcAvAcYpDvTpSdEpTgPsWiLaLtEhMtVqAmGdMgIdEdEpGpEgSdVsEvDrVrAsRqRvEsAcIcEqEqAwGnLwIhVfKdRdTkKaPwVqLdSkFdLdAqSdPvGrGhTySpEyRiSyStIyMmVyGtEhVtDnAvTvTsAtSdLvAhDnEvNcEv...
MLKPDNLPVTFGKNDVEIIARETLYRGFFSLDLYRFRHRLFNGQMSHEVRREIFERGHAAVLLPFDPVRDEVVLIEQIRIAAYDTSETPWLLEMVAGMIEEGESVEDVARREAIEEAGLIVKRTKPVLSFLASPGGTSERSSIMVGEVDATTASLADENEDIRVHVVSREQAYQWVEEGKIDNAASVIALQWLQLHHQALKNEWAPVTFGKNDVEIIARETLYRGFFSLDLYRFRHRLFNGQMSHEVRREIFERGHAAVLLPFDPVRDEVVLIEQIRIAAYDTSETPWLLEMVAGMIEEGESVEDVARREAIEEAGLIVK...
1G9Q_1_k12
1
-10
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753
Q7DNA1
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
NdEdCdLdGpTvIvGaPqVwTdPqLdDdAdSfDkFiAkLgDwIdRwMqPpGqVaTfPdKdEdSaDqTfYkFkCkMaSkMdRfLdPpVdDqEaEkAkFwVwIqDwFkKdPwRqAdSdMlDvTwVwHaHkMkLwLkFwGfCaNaMaPaSqSdTpGdSsYmWdFgCcDvEsGhTgCgTpDdKdAtNfItLdYfAmWdAgRsNpAdPhPaTdRgLdPdKpGlVeGtFaRmVaGhGhEdTpGhSgKrYmFmVmLmQmVtHtYtGhDdInSpAvFcRpDvNvHtKtDtCtStGgVmSmVtHmLiTgRrVdPdQgPqLkIyAkGaMk...
NECLGTIGPVTPLDASDFALDIRMPGVTPKESDTYFCMSMRLPVDEEAFVIDFKPRASMDTVHHMLLFGCNMPSSTGSYWFCDEGTCTDKANILYAWARNAPPTRLPKGVGFRVGGETGSKYFVLQVHYGDISAFRDNHKDCSGVSVHLTRVPQPLIAGMYLMMSVDTVIPPGEKVVNADISCQYKMYPMHVFAYRVHTHHLGKVVSGYRVRNGQWTLIGRQNPQLPQAFYPVEHPVDVTFGDILAARCVFTGEGRTEATHIGGTSSDEMCNLYIMYYMEAKYALSFMTCTKNVAPDMFRTIPAEANIPI
1OPM_2_k12
0
-3.6
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s161
P05979
[CH1][Branch1][S][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][OH0][H][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring2][Ring1][Branch1][H]
Oc1ccccc1CNC1Nc2ccccc2N1
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7GSE_1_k12
2
-5
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176
A7LXU3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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7YNE_1_k12
0
-3
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753
P00388
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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DEIASLLQVEHLLDQRPSLTRISALMDLLGSPQRSYPSIHIAGTNGKTSVARMVDALVTALHRRTGRTTSPHLQSPVERISIDGKPISPAQYVATYREIEPLVALIDQQSQASPAMSKFEVLTAMAFAAFADAPVDVAVVEVGMGGRWDATNVINAPVAVITPISIDHVDYLGADIAGIAGEKAGIITRAPSPDTVAVIGRQVPKVMEVLLAESVRADASVAREDSEFAVLRRQIAVGGQVLQLQGLGGVYSDIYLPLHGEHQAHNAVLALASVEAFFGAQLDGDAVRAGFAAVTSPGRLERMRSAPTVFIDAAHNPAGA...
2VOR_1_k12
0
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10820
Q6N8N2
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CC(C)c1ccc(C(=O)O)cc1
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6OOX_1_k12
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s742
Q9GLW0
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4APU_1_k12
1
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s611
P00742
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COc1ccc(N2NC(C(F)(F)F)C3=C2C(=O)N(c2ccc(C4(CN5CCCC5)CC4)cc2)CC3)cc1
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IVGGQECKDGECPWQALLINEENEGFCGGTILSEFYILTAAHCLYQAKRFKVRVGDRNTEQEEGGEAVHEVEVVIKHNRFTKETYDFDIAVLRLKTPITFRMNVAPACLPERDWAESTLMTQKTGIVSGFGRTHEKGRQSTRLKMLEVPYVDRNSCKLSSSFIITQNMFCAGYDTKQEDACQGDSGGPHVTRFKDTYFVTGIVSWGEGCARKGKYGIYTKVTAFLKWIDRSMKT
3CS7_1_k12
1
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8117
P03459
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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KKVCYYYDGDIGNYYYGQGHPMKPHRIRMTHNLLLNYGLYRKMEIYRPHKATAEEMTKYHSDEYIKFLRSIRPDNMSEYSKQMQRFNVGEDCPVFDGLFEFCQLSTGGSVAGAVKLNRQQTDMAVNWAGGLHHAKKSEASGFCYVNDIVLAILELLKYHQRVLYIDIDIHHGDGVEEAFYTTDRVMTVSFHKYGEYFPGTGDLRDIGAGKGKYYAVNFPMRDGIDDESYGQIFKPIISKVMEMYQPSAVVLQCGADSLSGDRLGCFNLTVKGHAKCVEVVKTFNLPLLMLGGGGYTIRNVARCWTYETAVALDCEIPNEL...
7LTL_1_k12
0
-3.1
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6610344
P04637
[C@@H1][Branch1][Ring1][OH0][H][CH2][CH2][C@][Branch1][C][CH3][Branch1][C][CH3][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH3][C@@][Branch1][C][CH3][OH0][C@@][Branch1][C][CH3][Branch1][Ring1][CH1][=CH2][CH2][CH0][=Branch1][C][=OH0][C@][Ring1][O][Branch1][Ring1][OH0][H][C...
C=C[C@@]1(C)CC(=O)[C@]2(O)[C@@]3(C)[C@H](O)CCC(C)(C)[C@@H]3[C@H](O)[C@H](OC(C)=O)[C@@]2(C)O1
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1CUL_2_k12
1
-10.1
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s579
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2VMY_3_k12
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64960
A7LXU3
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6K6V_5_k12
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15906
Q9PPB4
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OCCSSCCO
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236L_1_k12
0
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8117
P24627
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4PZ3_3_k12
0
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s98
P0A2K1
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CC1=C(O)C(C)NC=C1COP(=O)(O)O
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7KH6_4_k12
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s651
P29474
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8UFU_3_k12
1
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174
Q04771
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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GHMAEKARDSEDRMRQFITDASHELRTPLTTIRGFAELYRQGAARDVGMLLSRIESEASRMGLLVDDLLLLAKL
5UKV_3_k12
0
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284
P48449
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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4PDD_2_k12
0
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174
P00742
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5LJ2_2_k12
0
-2.5
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8172
P82993
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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6AOC_2_k12
0
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s59
O58456
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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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2DXV_1_k12
1
-9.9
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679
Q68T42
[OH0][=S@][Branch1][C][CH3][CH3]
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