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
s648
O43613
[C@@H1][Branch2][Ring1][=Branch1][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][P@][=Branch1][C][=OH0][Bra...
CCCCCCCCC=CCCCCCCCC(=O)O[C@@H](COC(=O)CCCCCCCCCCCCCCC)CO[P@@](=O)(O)OC[C@@H](O)CO
YdAlWvVvLlIvAvAlYlVvAvVlFlVvVlAlLvVvGlNlTvLlVlCvLvAlVcWvRvNdHpHvMvRlTdVlTlNsYvFlLvVnNlLlSsLvAlDlVnLlAcTsAvIqCvLsPvAqSlLsLcVcDlIvTlEvSfWhLaFpGdHwAvLvClKlVvInPqYlLsQnAqVlSsVlSqVsAnVlLqTsLlSlFvIsAlLvDvRlWlYcAvIqCpHvPnLpLdFdKdSdTdAsRvRvAsLvGvSvIsLvGvIsWnAvVvSsLnApIvMsVpPvQvAsAvVqMwEgCkSaSfVpLpPrEvLcAvAvRpThRrAsFrSiVhCiDdEg...
YAWVLIAAYVAVFVVALVGNTLVCLAVWRNHHMRTVTNYFLVNLSLADVLATAICLPASLLVDITESWLFGHALCKVIPYLQAVSVSVAVLTLSFIALDRWYAICHPLLFKSTARRALGSILGIWAVSLAIMVPQAAVMECSSVLPELAARTRAFSVCDERWADDLAPKIYHSCFFIVTYLAPLGLMAMAYFQIFRKLWGRQIPGTTSAEVKQMRARRKTAKMLMVVVLVFALCYLPISVLNVLKRVFGMFRQASDREAVYAAFTFSHWLVYANSAANPIIYNFLSGKFREQFKAAFSWWLAASEDEFLRYLWRDYLYPK...
6TQ7_3_k12
1
-7.2
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221493
908943
[CH2][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][CH2][C@@H1][Branch1][Ring1][OH0][H][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][=C][Ring1][Branch2][CH3][CH2][C@H1][Branch1][Ring1][OH0][H][C@@][Branch1][C][CH3][C@H1][Ring1][O][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][=Branch1][C][=OH...
C[C@H](CCC(=O)O)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@H](O)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
EdKvNvAvLvLvRcYvLvLvDvKvDdEdKvNvAvLvLvRvYvLvLpDvKvDdEdKvNvAvLvLvRcYvLvLvDvKvDd
EKNALLRYLLDKDEKNALLRYLLDKDEKNALLRYLLDKD
4WG0_1_k12
1
-7.3
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[0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0]
[0,0,0,1,0,0,1,1,0,0,1,0,0,0,1,1,0,0,1,0,0,0,0,0,0,0,0,1,0,0,1,0,0,0,1,0,0,0,0]
s857
P29016
[C@H1][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][OH0][Ring1][=C][Branch1][#C][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@@H1][Branch2][Ring1][Ring2][CH...
CCCCCCCCCCCCCCCCCCC[C@@H](O)[C@H](CCCCCCCCCCCCCC)C(=O)OC[C@@H]1O[C@@H](O)[C@H](O)[C@@H](O)[C@@H]1O
FdQdGfPfTfSkFkHkVkIkQkTkSwSkFaTaNdSlTpWdAiQdTiQwGmSfGmWaLrDvDpLhQtIqHwGgWqDdSpDvSvGlTaAiIdFgLnKdPpWcSsKqGqNpFdSdDpKvEvVrAvEvLvEsEvIvFvRsVvYcIvFvGvFvAsRvEvVvQsDvFlAvGvDvFdQvMdKdYpPtFkEmIkQmGkImAwGaCwEgLaHdSpGvGgAdIiVdSiFwLiRwGmAdLiGrGpLhDtFaLwSiVaKdNpAlSaCiVgPgSdPvEvGnGpSvRsAsQvKvFvCrAvLvIvIvQvYdQpGpIvMsEvTvVvRcIcLcLgYp...
FQGPTSFHVIQTSSFTNSTWAQTQGSGWLDDLQIHGWDSDSGTAIFLKPWSKGNFSDKEVAELEEIFRVYIFGFAREVQDFAGDFQMKYPFEIQGIAGCELHSGGAIVSFLRGALGGLDFLSVKNASCVPSPEGGSRAQKFCALIIQYQGIMETVRILLYETCPRYLLGVLNAGKADLQRQVKPEAWLSSGPSPGPGRLQLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANWTWYLRATLDVADGEAAGLSCRVKHSSLEGQDIILYWRGSGLN
5L2J_5_k12
1
-8.2
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176
Q70KY3
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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SNEVLFGIASHFALEGAVTGIEPYGDGHINTTYLVTTDGPRYILQQMNTSIFPDTVNLMRNVELVTSTLKAQGKETLDIVPTTSGATWAEIDGGAWRVYKFIEHTVSYNLVPNPDVFREAGSAFGDFQNFLSEFDASQLTETIAHFHDTPHRFEDFKAALAADKLGRAAACQPEIDFYLSHADQYAVVMDGLRDGSIPLRVTHNDTKLNNILMDATTGKARAIIDLDTIMPGSMLFDFGDSIRFGASTALEDEKDLSKVHFSTELFRAYTEGFVGELRGSITAREAELLPFSGNLLTMECGMRFLADYLEGDIYFATKYP...
4WH3_2_k12
0
-1.8
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446996
Q8IBS5
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6H64_1_k12
2
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4369116
P07630
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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4CDT_3_k12
1
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753
P00374
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HE1_1_k12
0
-2.6
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174
Q97VT7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4KES_1_k12
0
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8172
P11797
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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3DT4_1_k12
0
-3.9
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s59
Q09472
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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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ETLGEKWKKKLNQLSRKEFDLYKKSGITEVDRTEAKEGLKRGEITHHAVSRGSAKLQWFVERNMVIPEGRVIDLGCGRGGWSYYCAGLKKVTEVRGYTKGGPGHEEPVPMSTYGWNIVKLMSGKDVFYLPPEKCDTLLCDIGESSPSPTVEESRTIRVLKMVEPWLKNNQFCIKVLNPYMPTVIEHLERLQRKHGGMLVRNPLSRNSTHEMYWISNGTGNIVSSVNMVSRLLLNRFTMTHRRPTIEKDVDLGAGTRHVNAEPETPNMDVIGERIKRIKEEHSSTWHYDDENPYKTWAYHGSYEVKATGSASSMINGVVKL...
5CCV_1_k12
1
-8.1
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445318
P14639
[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
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MSGIPEITAYPLPTAQQLPANLARWSLEPRRAVLLVHAMQRYFLRPLPESLRAGLVANAARLRRWCVEQGVQIAYTAQPGSMTEEQRGLLKDFWGPGMRASPADREVVEELAPGPDDWLLTKWRYSAFFHSDLLQRMRAAGRDQLVLCGVYAHVGVLISTVDAYSNDIQPFLVADAIADFSEAHHRMALEYAASRCAMVVTTDEVLE
1NF8_1_k12
0
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64960
Q9NP87
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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2ZUN_1_k12
2
-5.4
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753
O14104
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3TY3_1_k12
0
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11840927
P0ABE1
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O=CCCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
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EISGHIVRSPMVGTFYRTPSPDAKAFIEVGQKVNVGDTLCIVEAMKMMNQIEADKSGTVKAILVESGQPVEFDEPLVVIE
1BDO_1_k12
0
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71572
P11838
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NC(=O)c1ccc(F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5QBF_3_k12
2
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174
P08490
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4MJM_1_k12
0
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s780
Q60187
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3B2Q_3_k12
1
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62551
P11838
[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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4YD3_6_k12
0
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s24
Q9BVA6
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6I7G_2_k12
1
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s132
P0DTE8
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CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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5QQQ_2_k12
1
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s128
Q6LEJ4
[CH0][=Branch1][C][=OH0][Branch2][Ring1][=Branch1][NH0][Branch1][C][H][C@@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch1][CH0][Branch1][C][CH3][=OH0][=CH1][SH0][Ring1][=Branch2][C@H1][NH0][Branch1][C][H][CH2][CH2][NH0][Branch1][C][H][CH2][Ring1][Branch2]
CC(=O)C1=CS[C@H](NC(=O)[C@@H]2CNCCN2)N1
SdMvQvElEvDvTlFlRvEvLvRlIvFvLvRvNvVlTlHvRvLlAcIvDdKpRlFqRvVvFqTaKdPwVdDdPcDvEvVpPvDcYlVvTvVqIqKvQdPdMaDgLsSvSvVlInSvKcIsDvLvHsKvYdLlTaVvKvDvYvLlRvDrIlDvLsIsClSvNsAlLcErYvNqPvDdRpDdPpGvDsRvLsIsRnHvRsAsCvAvLsRsDvTsAsYvAvIcIcKvEvEpLpDdEpDvFsErQvLvCsEvEvIvQvEvSvRd
SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYVTVIKQPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
6EPU_1_k12
2
-5.9
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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]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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s27
P08492
[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](O)[C@@H]3O)[C@@H](O)[C@H]2O)C1
SdIvEqDvLvLqAaRpKpPaKvDdLqDdDlSqAlVlAlAvFqLaKaDqKfVeVeLeVeSeGvAcGlGfTlIlGnSvElLlCvKvQvCsIvKvFsGhAhKqHaLyIeMyVeDyHqSpEvYvNsLlYvKvIsNcDvDvLvNvLvYpKnEvKrIyTdPrIhLnLdSqIlLlDpKlQvSvLlDlEvVvLcKvTvYrKvPgEqLeIyLeHyAdAdAaYdKaHdVqPvLvCcEvQvNvPvHlSrArVlIcNrNqIvLvGsTlKcIsLnClDvSsAcKvEvNsKqVrAqKeFyVeMyIeSaTeDlKcAlVpRlPhTqNtIsMnGsCl...
SIEDLLARKPKDLDDSAVAAFLKDKVVLVSGAGGTIGSELCKQCIKFGAKHLIMVDHSEYNLYKINDDLNLYKEKITPILLSILDKQSLDEVLKTYKPELILHAAAYKHVPLCEQNPHSAVINNILGTKILCDSAKENKVAKFVMISTDKAVRPTNIMGCTKRVCELYTLSMSDENFEVACVRFGNVLGSSGSVIPKFKAQIANNEPLTLTHPDIVRYFMLVAEAVQLVLQAGAIAKGGELFVLDMGKPVKIIDLAKKMLLLSNRNDLEIKITGLRKGEKLYEELLIDENDAKTQYESIFVAKNEKVDLDWLNKEIENLQ...
5BJU_2_k12
1
-11.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
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753
Q2UNX8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
VdQeTkAeAkTdSwWdGdTvVcPiSkIiRwViYwTdAaNdHpGqIiTwEiRwCiWdDrGvGdWiYdTtGdAdFdNdEdPgGaDrNdVkSyVkTdSwWdLqVdGpSnAfIiSwIiRwViYwAgShNgHpGhTtTdEiWwCiWdDgGpNpGdWiTdGdAdYdTdApTd
VQTAATSWGTVPSIRVYTANHGITERCWDGGWYTGAFNEPGDNVSVTSWLVGSAISIRVYASNHGTTEWCWDGNGWTGAYTAT
6ZUK_2_k12
0
-3.6
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0]
[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]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,0,1,0,1,0,0,0,0,0,0,1,0,0,0]
753
Q0VCW3
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdEcEvDvYaPvNqGfTdWwLqGaDdEpNvNpPvEvMlRiVaRtCaAnIhIgPpSvDrMvLvHvIlSlTvNpCpRpTaAlElKsMsAlLqTvLlLcDvYrLrFdHpRlEvVlQlAlVqSeNaLcSpGcQdGdKdHsGsKgKhQhLdDpPpLsTsIlYsGsIsRvCrHnLcFcYrKvFpGvIdTdEvSvDvWvYvRvIsKsQvSvIsDrSvKvCsRpTvAsWnRvRvKvQvRd
SEEDYPNGTWLGDENNPEMRVRCAIIPSDMLHISTNCRTAEKMALTLLDYLFHREVQAVSNLSGQGKHGKKQLDPLTIYGIRCHLFYKFGITESDWYRIKQSIDSKCRTAWRRKQR
7YUK_1_k12
0
-2.9
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[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]
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176
P20871
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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IIGGEFTTIENQPWFAAIYRRHRGGSVTYVCGGSLISPCWVISATHCFIDYPKKEDYIVYLGRSRLNSNTQGEMKFEVENLILHKDYSADTLAHHNDIALLKIRSKEGRCAQPSRTIQTIALPSMYNDPQFGTSCEITGFGKEQSTDYLYPEQLKMTVVKLISHRECQQPHYYGSEVTTKMLCAADPQWKTDSCQGDSGGPLVCSLQGRMTLTGIVSWGRGCALKDKPGVYTRVSHFLPWIRSHTK
4FUG_1_k12
0
-2.3
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s683
A4U7A6
[NH0][Branch1][C][H][CH1][Branch1][=C][CH1][NH0][Branch1][C][H][CH1][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][H][CH0][Branch1][=N][OH0][PH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][=CH1][CH1][=CH1][Ring2][Ring1][#Branch2]
CCCCCCP(O)OC1=CC=CNC1C1NC=CC=C1O
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MLLPETRNLLDLMDAATRGGRPGLDTLPHAVGRKAVDKMSEDGEADPPEVAEVANGGFAGPASEIRFRRYRPLGEAAGLLPTLIYYHGGGFVIGNIETHDSTCRRLANKSRCQVISIDYRLAPEHPFPAPIDDGIAAFRHIRDNAESFGADAARLAVGGDSAGGAMAAVVCQACRDAGETGPAFQMLIYPATDSSRESASRVAFAEGYFLSKAHMDWFWEAYVPEDTDLTDLRLSPLLATDFTGLPPAFVLTAGYDPLRDEGRAYADRLIEAGIKTTYVNYPGTIHGFFSLTRFLSQGLKANDEAAAVMGAHFGT
6RKY_3_k12
1
-8
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679
Q8TF76
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5HTB_4_k12
0
-2.1
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5743
P49843
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7YXD_1_k12
1
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s452
Q8DIF8
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CCOC(=O)NC1=C2NNC(C)N2NC(c2ccc(C)c(NS(C)(=O)=O)c2)=C1
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5C7N_1_k12
1
-8.6
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446996
P11609
[CH2][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring1][#C]
OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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DVSFRLSGADPSSYGMFIKDLRNALPHTEKVYNIPLLLPSVSGAGRYLLMHLFNYDGNTITVAVDVTNVYIMGYLALTTSYFFNEPAADLASQYVFRSARRKITLPYSGNYERLQIAAGKPREKIPIGLPALDTAISTLLHYDSTAAAGALLVLIQTTAEAARFKYIEQQIQERAYRDEVPSSATISLENSWSGLSKQIQLAQGNNGVFRTPTVLVDSKGNRVQITNVTSNVVTSNIQLLLNTKNI
4HOA_3_k12
2
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174
P00918
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5FWA_2_k12
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179574
Q4D3W2
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5DAW_1_k12
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s121
P00396
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2VT3_1_k12
1
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92209481
Q58175
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1NCE_2_k12
1
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7003
P0A111
[ClH0][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
Clc1cccc2ccccc12
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4HJL_2_k12
1
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444205
P00918
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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FKNSTYSRSSVDVLYTFANCSGLDLIFGLNALLRTADLQWNSSNAQLLLDYCSSKGYNISWELGNEPNSFLKKADIFINGSQLGEDFIQLHKLLRKSTFKNAKLYGPDVGQPRRKTAKMLKSFLKAGGEVIDSVTWHHYYLNGRTATREDFLNPDVLDIFISSVQKVFQVVESTRPGKKVWLGETSSAYGGGAPLLSDTFAAGFMWLDKLGLSARMGIEVVMRQVFFGAGNYHLVDENFDPLPDYWLSLLFKKLVGTKVLMASVQGSKRRKLRVYLHCTNTDNPRYKEGDLTLYAINLHNVTKYLRLPYPFSNKQVDKYL...
8JYG_2_k12
0
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94066300
Q6J4G7
[NH0][Branch1][N][CH2][CH0][Branch1][#Branch1][NH0][Branch1][C][H][CH2][CH3][=OH0][CH2][C@@H1][Branch1][C][CH3][OH0][CH2][C@@H1][Ring1][=C][CH3]
CCNC(=O)CN1C[C@@H](C)OC[C@@H]1C
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5R8J_1_k12
0
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240
Q6DN04
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][Branch2]
O=Cc1ccccc1
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4PLU_2_k12
2
-6.1
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P0DOX7
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CC(=O)NC1NN(C(C)=O)[C@](C)(c2ccccc2)S1
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KNIQVVVRCRPFNLAERKASAHSIVECDPVRKEVSVRTGSSRKTYTFDMVFGASTKQIDVYRSVVCPILDEVIMGYNCTIFAYGQTGTGKTFTMEGERSPNEEYTWEEDPLAGIIPRTLHQIFEKLTDNGTEFSVKVSLLEIYNEELFDLLNPSERLQMFDDPRNKRGVIIKGLEEITVHNKDEVYQILEKGAAKRTTAATLMNAYSSRSHSVFSVTIHMKETELVKIGKLNLVDLAGSENNINQSLLTLGRVITALVERTPHVPYRESKLTRILQDSLGGRTRTSIIATISPASLNLEETLSTLEYAHRAKNILNKPE
6G6Y_1_k12
1
-9.6
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s1
P31224
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch1][=C][OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][#Branch2][OH0][C@@H1][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H...
CCCCCCCCCCCCO[C@@H]1O[C@@H](CO)[C@@H](O[C@H]2O[C@H](CO)[C@@H](O)[C@H](O)[C@H]2O)[C@H](O)[C@H]1O
MdPlNlFvFqIlDvRvPqIvFvAlWvVvIvAlIvIvIlMlLvAlGlGvLvAlIvLvKdLfPfVfAfQaYaPdTdIfAaPfPkAkVkTkIkSkAwSfYdPfGqAdDaAqKvTcVlQcDvTqVpTvQlVlIlElQvNlMpNpGpIqDpNqLwMpYwMkSkSkNkSgDfSgTnGrTmViQmIiTmLtTtFgEaSpGpTpDdAnDvIvAnQqVvQsVsQvNvKsLvQvLvAsMvPvLsLhPdQpEqVrQvQvQvGpVmSdVmEwKiSfSdSlSaFfLqMfVkVkGkVkIaNfTqDvGpTpMaTfQlEqDrIqSlDqYcVcAvAv...
MPNFFIDRPIFAWVIAIIIMLAGGLAILKLPVAQYPTIAPPAVTISASYPGADAKTVQDTVTQVIEQNMNGIDNLMYMSSNSDSTGTVQITLTFESGTDADIAQVQVQNKLQLAMPLLPQEVQQQGVSVEKSSSSFLMVVGVINTDGTMTQEDISDYVAANMKDAISRTSGVGDVQLFGSQYAMRIWMNPNELNKFQLTPVDVITAIKAQNAQVAAGQLGGTPPVKGQQLNASIIAQTRLTSTEEFGKILLKVNQDGSRVLLRDVAKIELGGENYDIIAEFNGQPASGLGIKLATGANALDTAAAIRAELAKMEPFFPSG...
4U96_1_k12
2
-6.4
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753
Q4D3W2
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdCaLqKwLdNaLpLpDnHfViFfArNhPqFeMeNaAdAaGpVpLqCaSaTdEpEvDsLvRvCqMrTlApSfSnSgGrAeLyVeShKhSaCaTfSqAaPaRdDqGfNdPdEpPpRaYwMdAaFdPvLfGfSiIfNgSrMrGrLrPhNhLgGhFlDvFvYvLlKcYcAlSqDpLnHdDdYvSvKrKhPaLyFeLySeIySqGyLqSaVlEvErNvVlAvMsVlRlRvLcAqPvVsAcQvEvKrGvVhLaLyEeLyNeLqSqCrPdNyVpPpGvKdPhQgVqAlYvDpFlEvAsMvRlTvYsLlQvQsVsScLvAsYnGvLa...
MCLKLNLLDHVFANPFMNAAGVLCSTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIEMCLKLNL...
3W22_1_k12
0
-3.2
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444205
Q700S9
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1TG7_4_k12
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446307
P15555
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1IKI_2_k12
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174
Q6NEL2
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4D7L_1_k12
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s262
Q07422
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NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)O[P@](=O)(O)NP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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GPAIGIDLGTTYSCVGVWRNDTVDIVPNDQGNRTTPSYVAFTETERLIGDAAKNQVARNPENTVFDAKRLIGRKFDDQAVQSDMTHWPFKVVRGPKDKPIISVNYLGEKKEFHAEEISAMVLQKMKEISEAYLGRQIKNAVVTVPAYFNDSQRQATKDAGAIAGLNVMRIINEPTAAAIAYGLDKKGTGERNVLIFDLGGGTFDVSLLTIEDGIFEVKATAGDTHLGGEDFDNRLVEFCVQDFKRKNRGMDLTTNARALRRLRTQCERAKRTLSSSTQATIELDSLYEGIDYSVAISRARFEELCADYFRATLAPVEKVL...
3KVG_2_k12
1
-10.7
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753
P22455
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MVPLRQLFVDGEWRPPAQGRRLPVVNPTTEAHIGEIPAGTAEDVDAAVAAARAALKRNRGRDWARAPGAVRAKYLRAIAAKVIERKPELAKLEALDCGKPYDEAAWDMDDVAGCFEYFADQAEALDKRQNSPVSLPMETFKCHLRREPIGVVGLITPWNYPLLMATWKIAPALAAGCTAVLKPSELASVTCLELADICKEVGLPSGVLNIVTGLGPDAGAPLSAHPDVDKVAFTGSFETGKKIMASAAPMVKPVTLELGGKSPIVVFDDVDIDKAVEWTLFGCFWTNGQICSATSRLLIHTKIAKKFNERMVAWAKNIKV...
4I8P_3_k12
0
-3.8
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445395
P9WIL5
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6Q1B_1_k12
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753
O34918
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4FER_2_k12
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174
O88427
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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4XDT_1_k12
0
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176
P55254
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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3ZXF_1_k12
0
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s583
P06010
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2WJM_5_k12
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8200
Q6GIK1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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8SRY_1_k12
0
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50909913
P30556
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6DO1_1_k12
0
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311
P81371
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4XTM_1_k12
2
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115254
Q92Z29
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1H1T_2_k12
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64960
P0A017
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2OSX_3_k12
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Q8TF76
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4B64_1_k12
0
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444205
Q9Y251
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1TEI_1_k12
2
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s964
Q9Y5Y4
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CC1=C(CC(=O)O)C2=CC=CNC2N1Cc1ccc(S(C)(=O)=O)cc1C(F)(F)F
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6D26_2_k12
1
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79025
P24021
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OC[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@@H]1O
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3QFY_1_k12
2
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s208
P23724
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TTTLAFRFQGGIIVAVDSRATAGNWVASQTVKKVIEINPFLLGTMAGGAADCQFWETWLGSQCRLHELREKERISVAAASKILSNLVYQYKGAGLSMGTMICGYTRKEGPTIYYVDSDGTRLKGDIFCVGSGQTFAYGVLDSNYKWDLSVEDALYLGKRSILAAAHRDAYSGGSVNLYHVTEDGWIYHGNHDVGELFWKVKEEEGSFNNVIGQFNPYGDNGGTILGIAGEDFAVLAGDTRNITDYSINSRYEPKVFDCGDNIVMSANGFAADGDALVKRFKNSVKWYHFDHNDKKLSINSAARNIQHLLYGKRFFPYYVH...
6HW3_1_k12
1
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130215601
Q84HC8
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][CH0][=Branch1][=Branch2][=CH0][Ring1][Branch2][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH2][NH0][Ring1][#Branch2][H]
NC1=C2NCNC2NCN1
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3MRY_2_k12
0
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s40
U3KRF2
[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][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][C]
CC1=C(O)C(C)NC=C1COP(=O)(O)O
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1W8G_1_k12
2
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169118
Q01109
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7AT3_1_k12
1
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8117
Q5R9X6
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8TD3_4_k12
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s602
P00734
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C[C@@H](O)[C@H](CCCNC(N)=[NH2+])NC(=O)[C@@H]1CCCN1C(=O)[C@H](N)Cc1ccccc1
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6EO7_1_k12
1
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90655273
Q6P179
[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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7P7P_8_k12
0
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8058
P02945
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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7Q38_2_k12
0
-2.9
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6409
Q4D3W2
[C@][Branch1][C][FH0][Branch1][C][FH0][Branch1][C][FH0][CH2][OH0][H]
OCC(F)(F)F
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MTEYKLVVVGAGGVGKSALTIQLIQNHFVDEYDPTIEDSYRKQVVIDGETCLLDILDTAGQEEYSAMRDQYMRTGEGFLCVFAINNTKSFEDIHQYREQIKRVKDSDDVPMVLVGNKCDLAARTVESRQAQDLARSYGIPYIETSAKTRQGVEDAFYTLVREIRQH
3RS2_1_k12
0
-3.3
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76003244
Q63RA1
[OH0][Branch1][Branch1][CH1][=CH1][OH0][H][CH2][CH2][OH0][H]
OC=COCCO
MdRaKaKeIeSeIeIeGdAcGdFqVqGrSlTlTlAvHvWvLcAqAlKvElLrGeDaIyVeLyLeDyIqVdEpGpVrPqQqGvKsAqLvDvLsYvEvAcScPvIvEsGpFhDdVyRhVgTgGyTdNhNdYlAlDvTrAaNqShDqVeIyVeVyTaSdGaAdPdRaKdPpGdMdSdRlElDrLrIlKvVrNrAlDvIvTlRlAvCvIlSlQsAnAlPvLrShPvNnAhVqIyIeMyVdNyNpPpLfDfAqMsTlYlLsAsAcEvVnSnGvFhPdKqElRrVgIwGyQdAfGfVlLlDlAqAlRqYlRlTvFvIlAcMvEqAl...
MRKKISIIGAGFVGSTTAHWLAAKELGDIVLLDIVEGVPQGKALDLYEASPIEGFDVRVTGTNNYADTANSDVIVVTSGAPRKPGMSREDLIKVNADITRACISQAAPLSPNAVIIMVNNPLDAMTYLAAEVSGFPKERVIGQAGVLDAARYRTFIAMEAGVSVEDVQAMLMGGHGDEMVPLPRFSTISGIPVSEFIAPDRLAQIVERTRKGGGEIVNLLKTGSAYYAPAAATAQMVEAVLKDKKRVMPVAAYLTGQYGLNDIYFGVPVILGAGGVEKILELPLNEEEMALLNASAKAVRATLDTLKSL
4CL3_1_k12
0
-2.8
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s73
O75417
[C@@H1][Branch2][Ring1][Branch1][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=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][R...
NC1=C2NCN([C@@H]3O[C@@H](CO[P@@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
DdKcLqLqLpAvNpWpGpLdPdKpAlVlLlEvKlYcHvSpFpGdVpKrKgMaFdEpWqQlAvEvCqLcLpLpGdQcVvLlEvGqKfNaLeVeYeSeAePfTpSqArGpKpTvLvVsAvEvLvLsIlLcKsRcVcLvEpMvRvKaKaAeLeFeIeLdPaFaVqSqVqAlKlEvKvKqYlYvLvQvSsLrFpQpEsVvGpIaKaVeDdGeYdMeGqSlTdSdPdSpRdHdFpSvSrLhDrIyAyVgCyTyIlElRrAvNlGlLvIvNlRvLcIlElEvNvKvMlDvLrLyGaMeVyVeVyDeEaLlHlMlLcGfDdSdHpRr...
DKLLLANWGLPKAVLEKYHSFGVKKMFEWQAECLLLGQVLEGKNLVYSAPTSAGKTLVAELLILKRVLEMRKKALFILPFVSVAKEKKYYLQSLFQEVGIKVDGYMGSTSPSRHFSSLDIAVCTIERANGLINRLIEENKMDLLGMVVVDELHMLGDSHRGYLLELLLTKICYITRKSASNAVQIVGMSATLPNLELVASWLNAELYHTDFRPVPLLESVKVGNSIYDSSMKLVREFEPMLQVKGDEDHVVSLCYETICDNHSVLLFCPSKKWCEKLADIIAREFYNLHHQASECPPVILEQKELLEVMDQLRRLPSGLD...
5A9F_1_k12
1
-7.7
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8T2H_2_k12
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17473
O86422
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2Y0E_3_k12
1
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76310
P26281
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NC1Cc2ccccc2C1
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VVANYENASMAADYIKRVSNVLPDIGIICGSGLGKLIEEIEERKVIPYINIPNFPKTTVAGHVGNLVLGSVGGRKIVAMQGRLHMYEGYSNQEIALPIRVMKLLGVRVLLITNLAGGINRKLKSGDFVLIKGHINFPGLGLNNVLVGPNQDEFGPRFPDLSNAYDRLLQQLALKIAQENDFQDLVHEGVYAFNGGPTYESPDESNMLLKLGCDVVGMSTVPEVIIACHCGIKVLAVSLIANNSILDAENDVSINHEKVLAVAEKRADLLQMWFKEIITRLP
6B3L_2_k12
2
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167713132
Q23892
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O=S(=O)(NCc1ccc(S(=O)(=O)c2ccc(O)c(O)c2)cc1)c1cc(O)c(O)cc1-c1ccc(O)c(O)c1
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7FS1_2_k12
1
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s217
Q07889
[NH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH0][Branch1][#Branch1][CH2][NH0][Branch1][C][H][H][=CH0][CH1][Ring1][S][CH2][CH2][CH2][Ring1][Branch1]
NCC1=C2CCCC2N(c2ccccc2)N1
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EQMRLPSADVYRFAEPDSEENIIFEENMQPKAGIPIIKAGTVIKLIERLTYHMYADPNFVRTFLTTYRSFCKPQELLSLIIERFEIPEPEPTEASAELKRFRKEYIQPVQLRVLNVCRHWVEHHFYDFERDAYLLQRMEEFIGTVRGKAMKKWVESITKIIQRKKIAITFQSSPPTVEWHISRPGHIETFDLLTLHPIEIARQLTLLESDLYRAVQPSELVGSVWTKEDKEINSPNLLKMIRHTTNLTLWFEKCIVETENLEERVAVVSRIIEILQVFQELNNFNGVLEVVSAMNSSPVYRLDHTFEQIPSRQKKILEEA...
6EPM_2_k12
1
-8.4
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447053
O60885
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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2J0G_4_k12
0
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174
P26281
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3JVL_1_k12
0
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444205
Q8N5Y8
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4ZFW_6_k12
0
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8200
Q13224
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5Z4G_1_k12
0
-3.8
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s171
P40261
[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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7EU5_1_k12
1
-9.5
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8058
B0YN54
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH2][CH3]
CCCCCC
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2EVD_6_k12
0
-2.9
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8200
P0DTC1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
TdKvEqEvEvLlElGvVvClAvEvIlRlEvAvIlSvKvIvKvAvQvYvYvDvIvDvElSvRvFcEvSvNpPpIdTdLdNvDqLkSdLfGdKaPwIdAdKdGdTpNqGwVtVkYtSqAiKpVgKpDvDvDpNpKdYrPfFkAiLkKiMkMgFfNaYdDpIpQdSdNcSlMvElIsLlKlAlMlYlRqEqTcVqPaAeRpMeYeDdLvNvNvWvEvIsEcLvAvNnRvRfKhHhLqPyPdHaPlNaIaVwAyIfFsSyVkFdTwDdLaEvGpRsNrMiSmLiFmLtLiMgKgRdYfDdCaNfLqQlSvFlLlSvTpApPaSa...
TKEEELEGVCAEIREAISKIKAQYYDIDESRFESNPITLNDLSLGKPIAKGTNGVVYSAKVKDDDNKYPFALKMMFNYDIQSNSMEILKAMYRETVPARMYDLNNWEIELANRRKHLPPHPNIVAIFSVFTDLEGRNMSLFLLMKRYDCNLQSFLSTAPSTRTSLLLLAQLLEGVAHMTAHGIAHRDLKSDNLLLDTSEPESPILVISDFGCCLADKTNGLSLPYTSAEMDKGGNTALMAPEIICQKPGTASVLNYSKADLWAVGAIAYEIFNCHNPFYGPRLKNFNYKEGDLPKLPDEVPTVIQALVANLLKRNPNKRL...
7MP9_1_k12
0
-3.7
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174
P11838
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
SdTkGfSkAwTkTwTwPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTtLfNtLaDtFeDkTlGvSaSwDaLaWeVfFeSaSpElTaTdAvSvElVaDdGqQgTrIhYdTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGgSwSiSfSiGaDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTsEpDrSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDcSaPsVkFwTkAdDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3Z_2_k12
0
-2.6
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174
P0C0Y9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6ZRJ_1_k12
0
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174
Q40280
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4CFL_3_k12
0
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589098
Q09472
[NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=C][Ring1][=Branch1]
COC(=O)c1c[nH]c2ccccc12
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6AXQ_1_k12
2
-6.5
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8117
P30140
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
5RDD_3_k12
0
-3.1
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Q08209
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDLY
5GTP_1_k12
0
-3.5
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1176
A0A024B7W1
[CH0][=Branch1][C][=OH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][H]
NC(N)=O
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GETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDGVATGGHAVSRGSAKLRWLVERGYLQPYGKVIDLGCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEARTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQLLLGRMDGPRRPVKYEEDVNLGSGTRAV
5ULP_2_k12
0
-2.3
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s222
Q9Z2V5
[C@@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][O][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][O]
NC(=O)C1=CC=CN([C@H]2O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]2O)C1
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QTAPEVLRQWQALAEEVREHQFRYYVRDAPIISDAEFDELLRRLEALEEQHPELRTPDSPTQLVGGAGFATDFEPVDHLERMLSLDNAFTADELAAWAGRIHAEVGDAAHYLCELKIDGVALSLVYREGRLTRASTRGDGRTGEDVTLNARTIADVPERLTPGDDYPVPEVLEVRGEVFFRLDDFQALNASLVEEGKAPFANPRNSAAGSLRQKDPAVTARRRLRMICYGLGHVEGFRPATLHQAYLALRAWGLPVSEHTTLATDLAGVRERIDYWGEHRHEVDHEIDGVVVKVDEVALQRRLGSTSRAPRWAIAYKYPP...
6KRH_2_k12
1
-7.6
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259994
Q06187
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7N5X_2_k12
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I6Y9J2
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6LQB_2_k12
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9899603
Q01109
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COC(=O)[C@@H](C)c1ccc2cc(OC)ccc2c1
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7ATD_3_k12
1
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753
Q6D291
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3HBC_1_k12
0
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