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
311
A0R3D3
[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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AKKILVTCASPYANGSIHLGHMLEHIQADVWVRYQRMRGHEVNFICADDAHGTPIMLKAQQLGITPEQMIGEMSQEHQTDFAGFNISYDNYHSTHSEENRQLSELIYSRLKENGFIKNRTISQLYDPEKGMFLPDRFVKGTCPKCKSPDQYGDNCEVCGATYSPTELIEPKSVVSGATPVMRDSEHFFFDLPSFSEMLQAWTRSGALQEQVANKMQEWFESGLQQWDISRDAPYFGFEIPNAPGKYFYVWLDAPIGLMGSFKNLCDKRGDSVSFDEYWKKDSTAELYHFIGKDIVYFLSLFWPAMLEGSNFRKPSNLFVH...
3H9B_1_k12
0
-4.4
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439846
S4S6Z0
[C@H1][Branch1][C][CH3][Branch1][Ring2][CH2][OH0][H][OH0][H]
C[C@H](O)CO
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SPPGGERVGILGAGIGGLYSALILQSLDVPFEIIEASNRVGGRLFTHKFPNGGKYDYYDVGAMRYPLPKSDDKGNYQPGVMQRVGQLFTYLGMHKQLIPYYFKSNKSPGFQYFNGVRARIGEGSSFDAPALGINSSLIDIGVTKIVNDAVGPFAQALFDDLQKHTTTGWDDMMKNDAYSTRSYFSFKYLPSPSFGLPSEHFSTRVINWLETFDKSTGWYDRGLTETVLEAIAFGEVEVDWRCIDGGSHVLPDTIAAFLHKKGGNAFVMNASVTAIGLENPNKEDSPMVVVAGGQKRKYSHVISTLPLPVLRTVDLKNSKL...
9ENK_2_k12
0
-2.8
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46240887
P18031
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O=C1[C@@H](O)[C@H](O)C[C@](O)(C(=O)O)[C@@H]1Cc1c(F)c(F)c(F)c(F)c1F
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4B6S_1_k12
1
-11.6
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6MYU_4_k12
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753
P0AEK6
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2EKM_1_k12
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5288834
P05164
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4RYX_1_k12
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1567
Q8A2B2
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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3VAA_1_k12
0
-2
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8117
O15294
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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VSLDQAILILVVAAKLGTTVEEAVKRALWLKTKLGVSLDQALRILSAAANTGTTVEEAVKRALKLKTKLGVSLEAALAILSAAAQLGTTVEEAVKRALKLKTKLGVDLETAALALLTAAKLGTTVEEAVKRALKLKTKLGVSLIEALHILLTAAVLGTTVEEAVYRALKLKTKLGVSLLQAAAILILAARLGTTVEEAVKRALKLKTKLGG
8C3W_3_k12
0
-3
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174
Q9KGN8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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NAMWESKFVKEGLTFDDVLLVPAKSDVLPREVSVKTVLSESLQLNIPLISAGMDTVTEADMAIAMARQGGLGIIHKNMSIEQQAEQVDKVKRSGGLLVGAAVGVTADAMTRIDALVKASVDAIVLDTAHGHSQGVIDKVKEVRAKYPSLNIIAGNVATAEATKALIEAGANVVKVGIGPGSICTTRVVAGVGVPQLTAVYDCATEARKHGIPVIADGGIKYSGDMVKALAAGAHVVMLGSMFAGVAESPGETEIYQGRQFKVYRGMGSVGAMEKLVPEGIEGRVPYKGPLADTVHQLVGGLRAGMGYCGAQDLEFLRENA...
7MTU_2_k12
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[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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HHHHMAMKRKGIILAGGSGTRLHPATLAISKQLLPVYDKPMIYYPLSTLMLAGIREILIISTPQDTPRFQQLLGDGSNWGLDLQYAVQPSPDGLAQAFLIGESFIGNDLSALVLGDNLYYGHDFHELLGSASQRQTGASVFAYHVLDPERYGVVEFDQGGKAISLEEKPLEPKSNYAVTGLYFYDQQVVDIARDLKPSPRGELEITDVNRAYLERGQLSVEIMGRGYAWLDTGTHDSLLEAGQFIATLENRQGLKVACPEEIAYRQKWIDAAQLEKLAAPLAKNGYGQYLKRLLTETVY
5FUH_2_k12
0
-3.4
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15600
P05024
[CH2][Branch1][Branch1][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCC
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7OUK_10_k12
0
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447053
P10144
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][C][CH3][OH0][Ring1][=N]
C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1IAU_3_k12
0
-3.1
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s999
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8FBM_1_k12
1
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300113
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4G19_1_k12
0
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12388
Q12737
[CH2][Branch1][#Branch1][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH3]
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6TK5_1_k12
0
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679
Q01063
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCpTdSpEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQgArGpNhVdQtLwRrVfIdGdHwSdMaQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQaPfGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GHF_1_k12
0
-1.7
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311
P15888
[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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RIRHVQGDITEFQGDAIVNAANNYLKLGAGVAGAILRKGGPSIQEECDRIGKIRVGEAAVTGAGNLPVRYVIHAAVLGDEPASLETVRKATKSALEKAVELGLKTVAFTSWGAWVGGLPAEAVHRVMGEEIKKAPDTLEVTGVHGTEKSAEAYRRASLEH
4JCA_1_k12
2
-5.1
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753
P31947
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ALSLTADQMVSALLDAEPPILYSEYSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLSDLLLEMLDAHHKLHRLLQDS
5HYR_1_k12
0
-2.8
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24883481
P04587
[CH1][=CH0][CH0][=Branch1][=Branch1][=CH1][CH1][=CH1][Ring1][=Branch1][CH1][=CH1][CH1][=CH0][Ring1][=Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][CH2][NH0][Branch1][C][H][H]
NCCOC(=O)Cc1cccc2ccccc12
PdQdIdTdLvWpQdRfPqLwVwTwIkKdIfGpGnQdLiKdEiAaLtLaDdTaGpAdDaDaTfVeLeEeEdMdSdLdPdGdRdWwKdPwKdMwIdGdGpIvGvGgFtIdKiVwRtQkYdDfQqItLwImEaItCpGrHqKiAfItGtTiVyLtVyGyPpTdPpVhNgVyIhGyRvNvLgLcTvQrIsGvCdTdLdNdFd
PQITLWQRPLVTIKIGGQLKEALLDTGADDTVLEEMSLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
3BC4_2_k12
2
-5.7
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s17
P00808
[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
KdDpDvFlAvKvLlEcEvQvFfDvAwKdLkGfIkFwAkLaDqTpGqTpNrRdTiVdAtYdRvPqDfEdRkFdAqFqAfSlTqIvKlAlLlTlVlGlVvLvLpQlQvKdSpIpEvDqLqNqQdRfIdTaYdTaRpDvDlLaVdNdYfNaPpIdTpEvKvHqVnDpTpGgMdTgLnKlEvLlAsDlAcScLfRqYvSvDgNqAsAsQsNvLvIsLcKvQvIqGpGhPqEvSsLsKqKvEvLlRvKvIlGpDqEpVfTaNrPeEdRdFgYpPpEvLsNqEdVdNdPpGpEdTrQyDnTmSgTgAfRnArLsVlTvSsLsRcAc...
KDDFAKLEEQFDAKLGIFALDTGTNRTVAYRPDERFAFASTIKALTVGVLLQQKSIEDLNQRITYTRDDLVNYNPITEKHVDTGMTLKELADASLRYSDNAAQNLILKQIGGPESLKKELRKIGDEVTNPERFYPELNEVNPGETQDTSTARALVTSLRAFALEDKLPSEKRELLIDWMKRNTTGDALIRAGVPDGWEVADKTGAASYGTRNDIAIIWPPKGDPVVLAVLSSRDKKDAKYDDKLIAEATKVVMKALN
5ZFL_1_k12
2
-5.8
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177
P15090
[CH1][=Branch1][C][=OH0][CH3]
CC=O
AdDdVdApGpTpSdNpRpDpFvRvGvRvEvQqRlLvFvNlSqEcQvYvNvYvNcNqSdLlNvGhEkVkSkVkWwVkYwAfYaYfSpDlGaSkViLkViIkNmKkNiSfQgYfKkVdGkIdSwEfTaFlKvArLqKfEdYdRdEpGpQdHdNdDvSvYvDlEvYvEqVvNlQlScIqYvYdPpNvGrGgDdAhRpKdFdHaSdNrArKgPgRfAkImQkImIkFiSfPpSqVwNdVlRqTfIkKwMkAqKkGaNgAnVvSrVdPrDpEpYdLvQvRpSdHdPrWtEdAsTcGsIvKqYwRdKfIqKdRdDpGrEdIrVgGi...
ADVAGTSNRDFRGREQRLFNSEQYNYNNSLNGEVSVWVYAYYSDGSVLVINKNSQYKVGISETFKALKEYREGQHNDSYDEYEVNQSIYYPNGGDARKFHSNAKPRAIQIIFSPSVNVRTIKMAKGNAVSVPDEYLQRSHPWEATGIKYRKIKRDGEIVGYSHYFELPHEYNSISLAVSGVHKNPSSYNGHNVMDVFQSCDLALRFCNRYWAELELVNHYISPNAYPYLDINNHSYGVALSNRQ
5GQJ_2_k12
0
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3V7P_5_k12
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64960
P19571
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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1WPC_1_k12
0
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444205
P18946
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3FUS_2_k12
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370
P58154
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4J0H_2_k12
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s1035
P07700
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CC1ONC(c2ccccc2)=C1C(=O)N[C@H](C=O)[C@@H]1N[C@@H](C(=O)O)C(C)(C)S1
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4JXG_1_k12
1
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12374
A0A0E4AFG7
[CH2][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][CH2][OH0][H]
OCCCCCCO
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4H6C_1_k12
0
-4.9
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753
P15028
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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GHAPDKIVLDHAFGQTILDKKPERVATIAWGNHDVALALGIVPVGFSKANYGVSADKGVLPWTEEKIKELNGKANLFDDLDGLNFEAISNSKPDVILAGYSGITKEDYDTLSKIAPVAAYKSKPWQTLWRDMIKIDSKALGMEKEGDELIKNTEARISKELEKHPEIKGKIKGKKVLFTMINAADTSKFWIYTSKDPRANYLTDLGLVFPESLKEFESEDSFAKEISAEEANKINDADVIITYGDDKTLEALQKDPLLGKINAIKNGAVAVIPDNTPLAASCTPTPLSINYTIEEYLNLLGNACKNAK
5JJ5_1_k12
0
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5327011
P04191
[CH2][Branch1][P][C@@H1][Branch1][Branch2][CH2][OH0][CH0][=Branch1][C][=OH0][CH3][OH0][CH0][=Branch1][C][=OH0][CH3][OH0][P@@][=Branch1][C][=OH0][Branch1][=Branch2][OH0][CH2][CH2][NH0][Branch1][C][H][H][OH0][H]
CC(=O)OC[C@H](CO[P@](=O)(O)OCCN)OC(C)=O
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MEAAHSKSTEECLAYFGVSETTGLTPDQVKRHLEKYGHNELPAEEGKSLWELVIEQFEDLLVRILLLAACISFVLAWFEEGEETITAFVEPFVILLILIANAIVGVWQERNAENAIEALKEYEPEMGKVYRADRKSVQRIKARDIVPGDIVEVAVGDKVPADIRILSIKSTTLRVDQSILTGESVSVIKHTEPVPDPRAVNQDKKNMLFSGTNIAAGKALGIVATTGVSTEIGKIRDQMAATEQDKTPLQQKLDEFGEQLSKVISLICVAVWLINIGHFNDPVHGGSWIRGAIYYFKIAVALAVAAIPEGLPAVITTCLA...
3W5A_2_k12
0
-3.5
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s145
P14749
[CH1][=Branch2][Ring1][Branch2][=CH1][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][#Branch2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][C@H1][Branch1][#Branch2][CH2][CH2][CH2][C@H1][Branch1][C][CH3][OH0][H][OH0][H]
C[C@H](O)CCC[C@H](O)CCCC=Cc1cc(O)cc(O)c1C(=O)O
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6JRA_2_k12
1
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17472
P12821
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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4UFB_4_k12
0
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174
P00807
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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LPETHQMLLQTCRDFAEKELFPIAAQVDKEHLFPAAQVKKMGGLGLLAMDVPEELGGAGLDYLAYAIAMEEISRGCASTGVIMSVNNSLYLGPILKFGSKEQKQAWVTPFTSGDKIGCFALSEPGNGSDAGAASTTARAEGDSWVLNGTKAWITNAWEASAAVVFASTDSISAFLVPMPTPGLTLGKKEDKLGIRGSSTANLIFEDCRIPKDSILGEPGMGFKIAMQTLDMGRIGIASQALGIAQTALDCAVNYAENRMAFGAPLTKLQVIQFKLADMALALESARLLTWRAAMLKDNKKPFIKEAAMAKLAASEAATAI...
2VIG_1_k12
0
-2.4
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753
B0YN54
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6O14_1_k12
0
-2.5
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753
P02829
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3QZO_1_k12
0
-2.7
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444205
Q04609
[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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KHNMKAFLDELKAENIKKFLYNFTQIPHLAGTEQNFQLAKQIQSQWKEFGLDSVELAHYDVLLSYPNKTHPNYISIINEDGNEIFNTSLFEPPPPGYENVSDIVPPFSAFSPQGMPEGDLVYVNYARTEDFFKLERDMKINCSGKIVIARYGKVFRGNKVKNAQLAGAKGVILYSDPADYFAPGVKSYPDGWNLPGGGVQRGNILNLNGAGDPLTPGYPANEYAYRRGIAEAVGLPSIPVHPIGYYDAQKLLEKMGGSAPPDSSWRGSLKVPYNVGPGFTGNFSTQKVKMHIHSTNEVTRIYNVIGTLRGAVEPDRYVIL...
4P45_1_k12
0
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s195
P02886
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5OOR_1_k12
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8117
I6X235
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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5I8U_1_k12
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s607
Q10N21
[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][Bran...
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
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5CB5_1_k12
1
-9.2
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s2
P36897
[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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GGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELGVKFVKKPDDGKMKGLAFIQDPDGYWIEILNPNKMATLMEPQPPSGGLTDEAALSCCSDADPSTKDFLLQQTMLRVKDPKKSLDFYTRVLGMTLIQKCDFPIMKFSLYFLAYEDKNDIPKEKDEKIAWALSRKATLELTHNWGTEDDETQSYHNGNSDPRGFGHIGIAVPDVYSACKRFEELG...
3W0T_1_k12
2
-5
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s48
Q6B0I6
[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][=CH...
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
IdTfSaVdKaVdVpTdDpKqCwTdYdKdDqNqEkLiLkTgKkYdSkYdEkNdAwVdVwTdKaTdApSvGgRdFiDdViTgPiTdViQfDmYkViFkKiLfDnLqKdKaPwEqKaLaGeIeMaLeIeGaLcGlGaNlNlGnSlTvLlVvAlSlVlLvAcNvKlHvNqVvEwFwQaTdKpEvGgVtKhQtPgNdYlFpGlSfMlTqQaCdSnTwLdKwLlGaIaDdApEvGrNdDtVdYiAdPrFlNcSrLyLgPhMfVdSdPsNnDrFyVdVySaGyWaDyIlNaNfAqDqLsYlEvAsMcQvRqSqQvVqLdEdYvDgLs...
ITSVKVVTDKCTYKDNELLTKYSYENAVVTKTASGRFDVTPTVQDYVFKLDLKKPEKLGIMLIGLGGNNGSTLVASVLANKHNVEFQTKEGVKQPNYFGSMTQCSTLKLGIDAEGNDVYAPFNSLLPMVSPNDFVVSGWDINNADLYEAMQRSQVLEYDLQQRLKAKMSLVKPLPSIYYPDFIAANQDERANNCINLDEKGNVTTRGKWTHLQRIRRDIQNFKEENALDKVIVLWTANTERYVEVSPGVNDTMENLLQSIKNDHEEIAPSTIFAAASILEGVPYINGSPQNTFVPGLVQLAEHEGTFIAGDDLKSGQTKL...
1P1I_1_k12
1
-13.2
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5QP1_3_k12
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3GVD_3_k12
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165416455
Q6N8N2
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8DV8_1_k12
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62551
P9WGB7
[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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8SF4_1_k12
0
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162368334
Q97W02
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CC(C)Oc1ccc2c(=O)[nH]c3sccc3c2c1
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7OTH_1_k12
1
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753
783752
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3S7H_1_k12
0
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s661
P48736
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6AUD_1_k12
1
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753
Q16222
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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1L7F_5_k12
0
-3.6
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s421
P00953
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1I6L_2_k12
1
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s708
Q84GJ3
[PH0][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][Branch1][O][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][C@H1][Branch1][=Branch2][CH1][=CH0][Branch1][C][CH3][CH2][OH0][H][OH0][Ring2][Ring1][Ring1]
CC(=C[C@@H]1OP1(O)(O)OP(=O)(O)O)CO
EdGaMqRaRqPaTfPaTwVaYdVqGqRpVdPtIwGgGrAvHdPfIfAaVeQeSeMeTdNdTdPdTlRlDpVlEvAvTvTlAvQvVvLvEvLqHvRvAlGpShEqIaVyReLyTeVpNeDdEdEsAsAlKvAnVlPlEvIsKlRvRvLcLvAvEvGvVrErVhPaLyVeGyDeFyHfFqNcGlHlLvLsLcRvKvYrPvKsMsAvEqAsLhDqKeFyReIdNePlGlTrLqGdRaGdRdHvKsDvEvHsFlAvEsMnIlRvIsAcMvDvLnGvKhPaVyReIhGeAyNeWlGvSrLfDrPpAvLlLlTvEvLqMqDvRvNq...
EGMRRPTPTVYVGRVPIGGAHPIAVQSMTNTPTRDVEATTAQVLELHRAGSEIVRLTVNDEEAAKAVPEIKRRLLAEGVEVPLVGDFHFNGHLLLRKYPKMAEALDKFRINPGTLGRGRHKDEHFAEMIRIAMDLGKPVRIGANWGSLDPALLTELMDRNASRPEPKSAHEVVLEALVESAVRAYEAALEMGLGEDKLVLSAKVSKARDLVWVYRELARRTQAPLHLGLTEAGMGVKGIVASAAALAPLLLEGIGDTIRVSLTPSPKEPRTKEVEVAQEILQALGLRAFAPEVTSCPGCGRTTSTFFQELAEEVSRRLKE...
4S23_1_k12
1
-7.2
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s584
O60885
[NH0][Branch1][C][H][CH1][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH0][Branch2][Ring1][Branch1][NH0][Branch1][C][H][CH0][=CH1][CH1][=CH1][CH1][=CH0][Ring1][=Branch1][C@@][Branch1][C][CH3][Branch1][C][CH3][CH3][=CH0][CH2][CH1][=CH0][Branch1][#C][CH0][=CH0][Branch1][C][CH3][OH0][NH0][Branch1][C][H][CH1][...
CC1=C(C2=CCC3=C(Nc4ccccc4C(C)(C)C)C(C(=O)O)=CNC3=C2)C(C)NO1
SdMaNdPdPdPfPdEdTlSaNdPpNpKqPdKfRdQdTwNvQlLlQvYlLcLqRpVpVqLlKvTvLlWcKpHdQpFlAqWvPcFqQlQdPwVdDgAcVvKvLvNvLnPvDcYlYcKvIqIqKvTpPtMaDgMsGvTsIlKnKsRnLsEvNvNsYvYdWpNdApQvEvCsIvQvDrFlNvTsMnFlTvNsCqYpIrYpNdKdPcGpDdDpInVnLvMsAsEvAvLsEvKvLsFnLvQvKsIcNvEpLrPdTdEiEd
SMNPPPPETSNPNKPKRQTNQLQYLLRVVLKTLWKHQFAWPFQQPVDAVKLNLPDYYKIIKTPMDMGTIKKRLENNYYWNAQECIQDFNTMFTNCYIYNKPGDDIVLMAEALEKLFLQKINELPTEE
4BW1_2_k12
1
-8.9
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,0,0,1,0,0,0,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,1,0,0,0,0,1,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,0,1,1,1,1,0,0,0,1,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
3054
Q17R31
[CH0][=Branch2][Ring1][C][=CH0][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH3][Branch1][=N][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][Branch2][CH2][CH3]
CCC(=C(CC)c1ccc(O)cc1)c1ccc(O)cc1
SdLvAlLlSpLaTaAlDvQrMqVlSvAlLlLvDvAlEdPfPdIfLdYaSwEpYdDdPpTdRdPdFaSaEqAlSrMvMlGvLrLlTlNvLlAlDvRvEvLlVvHsMvIlNsWsAqKvRsVrPrGlFlVvDvLdTdLpHqDqQlVvHqLlLcElCqAcWsLvElIlLlMlIlGvLqVlWvRvScMlEvHpPqGqKwLtLcFnAgPpNnLdLiLgDhRlNvQsGlKvCnVhEpGpMrVsEvIlFrDvMlLsLnAvTlSsSvRvFcRnMvMlNvLpQdGpEsElFsVsClLlKsSnIlIsLsLlNpSrGcVlYvTvFgEvEsKn...
SLALSLTADQMVSALLDAEPPILYSEYDPTRPFSEASMMGLLTNLADRELVHMINWAKRVPGFVDLTLHDQVHLLECAWLEILMIGLVWRSMEHPGKLLFAPNLLLDRNQGKCVEGMVEIFDMLLATSSRFRMMNLQGEEFVCLKSIILLNSGVYTFEEKDHIHRVLDKITDTLIHLMAKAGLTLQQQHQRLAQLLLILSHIRHMSNKGMEHLYSMKCKNVVPLYDLLLEMLDAHRLH
3ERD_1_k12
1
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Q63273
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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3OM0_2_k12
0
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753
E5Y7I4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6LON_1_k12
0
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445184
P0DOX8
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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4BYH_6_k12
0
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s672
P23819
[CH0][Branch2][Ring1][#Branch2][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][CH2][CH0][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][CH1][=CH1][Ring1][Branch2][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][NH0][Branch1][N][CH0][=CH1][CH1][=CH1][CH0][Branch1][C][CH3][=CH1][Ring...
COc1ccccc1CNC(=[NH2+])C1=C(N)NN(c2cccc(C)c2)N1
MdGvSlScVvYlIvTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWcAlVcWpLlNpSpNvLnQvNdVlTlNcYvFlVvVnSlLlAsAvAlDsInAcVcGsVpLqAqIsPvFlAcInTdIqSlTpGwFdCwAdAaClHlGpCnLlFcIsAqCqFvVnLqVlLsTlQlSlSnIlFqSsLlLlAvIsAlIvDlRvYvIcAcIlRqIpPvLdRcYrNcGvLpVdTdGpTvRvAsKvGvIsInAvIvCsWsVvLvSsFcAcIlGrLsTvPcMsLvGpWpNwNqCqGpQqChGdEvGnQiVgAiCrLhFnErDnViVhPp...
MGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVLRQQADLEDNWETLNDNLKVIEKADNAAQVKDALTK...
5UIG_1_k12
1
-9
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753
Q92835
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
QdRkQdDkIaLwLdNfDqHwWkNwFkRdFfSvHvQvVvQdKpNpTpEtVdRtVdDgLpPpHdTfWpNcAqQpDcAqLqSqGqKnPqDcYpKdRfGfIkGmNkYiEkKdKkLdFaIaRaSqEvWlQqGqKwRkLkFkLkRkFqEqGfVfNfSaVkAkDwVkFdIkNqNnLhHtIdGdEiHdRgGgGgYgGfAiFaImFdEiIcTnGpKpVdEdYhGhKgEiNiSmIiLmViRiVwNgNrGhEaQdLqDqVgMpPpLnVaGdDqFfNdFrYtGgGgIsYlRdDiViHiLmLiIiTfDhElVkCeIqSdPcLhDdHlAsSaPl...
QRQDILLNDHWNFRFSHQVQKNTEVRVDLPHTWNAQDALSGKPDYKRGIGNYEKKLFIRSEWQGKRLFLRFEGVNSVADVFINNLHIGEHRGGYGAFIFEITGKVEYGKENSILVRVNNGEQLDVMPLVGDFNFYGGIYRDVHLLITDEVCISPLDHASPGVRLTQDSVSHKYARIEVLVEVSNGSDKAQEIELGICVRDGKRTVTERNEKFSLSGNSDMQRRLVCEIKDPHLWNGRQDPFLYRAEVTLTRDGHVIDQVTQPLGLRFYRIDPNLGFILNGKHLPLRGVCRHQDRSEIGNALHLQHHEEDAALMAEMGVNA...
8DHE_2_k12
0
-4.3
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0...
8172
O95696
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
EdEaNdVkQdEkFdVkLaKaEaDfCkEkLkRkFfAfAaGaDqDqSfDkVkCkLkEaLwVaKdGdYwAkEaIkFlGqThEtLdLdLhNgKdKiYhTiFaPgAhKgSdRiVtAiAiFhThWrKhGiAtTmImEmLmVgGhTdTtEpSdAiYdVmAgEnSdTwPcMvVvIvYlLvNvIvHlAvAvMqEvEvVqRlKvKvRqEvEvQvApKlArKaGgPaRaLeLeLeVaGaPaTpDqVqGcKlTvTsVsSlRlInLsCqNsYvSlVlRvQvGvRaTwPeIkFeVwEeLlDqVlGlQqNgSlVqSaVaPrGqTkVtAkAiVdLt...
EENVQEFVLKEDCELRFAAGDDSDVCLELVKGYAEIFGTELLLNKKYTFPAKSRVAAFTWKGATIELVGTTESAYVAESTPMVIYLNIHAAMEEVRKKREEQAKAKGPRLLLVGPTDVGKTTVSRILCNYSVRQGRTPIFVELDVGQNSVSVPGTVAAVLVQKTADVIDGFERNQPIVFNFGHTSPSANLSLYEALFKEMATTLNAQIQENDEAKIGGMIINTCGWVDGEGYKCIVKAASAFEVDVVIVLDHERLYSDLSKELPEFVRLTHVPKSGGVEQRTGQIRSKMRGENVHRYFYGTRANNLYPFTFDVSFDDVTL...
4OHV_1_k12
0
-3.9
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8172
P14743
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3LRD_1_k12
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s25
Q8BGL3
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1U9N_1_k12
1
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s108
O58308
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5L1N_2_k12
1
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753
Q01651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdLdSdPpSlAlRvRlVlQlGvAvLcEvTvRlGvFnGnHvLwKhVkVdEfLaPcEaAcAdQdApVvGdAdEhVqGqQlIeVwKfSwLwVwYwGaGdEvKvGgAiYaLtFeLgVhSgGrKvNfRdLfDdLqGvKfAvTcRvLvVvGvGhPhLtLhEtAdDdKqWvAvVcAcAvLfTfGvFaDgAhGlGqVdPfPlVdGdHgNpTdPdLhPaAyYaLyDeElDsLnLlGpYdPqEkVhWwAyAhGrGrThPnRgAmLiFiRiAdThPpKvEvLsLcAvLvTrGvAhQhVyAdDhLgKgEdGd
SLSPSARRVQGALETRGFGHLKVVELPEAAQAVGAEVGQIVKSLVYGGEKGAYLFLVSGKNRLDLGKATRLVGGPLLEADKWAVAALTGFDAGGVPPVGHNTPLPAYLDEDLLGYPEVWAAGGTPRALFRATPKELLALTGAQVADLKEG
3RIJ_1_k12
0
-2.6
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753
Q3IWB0
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
MdVfFaTdLlEvDlFvVaGfDkWwRkQfTpAdGkYwNpLqDlQvVqLvEvQlGqGpVdSdSpLvFcQsNvLqGrVhSpVwTiPkIiQwRhIwVdLdSdGpEpNaGwLiKwIiDkIiHkVtIkIdPfYpEpGpLdSdGpDvQnMvGvQlIvEcKvIqFqKvVdVwYaPdVdDdDpHgHiFiKmVgIiLqHrYqGwTiLdVrIaDpGqVdTdPfNtMwIgDrYdFsGnRfPtYwEtGwIhAwVhFdDdGrKfKkIiTwVtTwGtTaLgWpNvGgNwKiIkIiDwEiRwLgIaNdPpDvGgSkLiLwFtRwViTaItNnGnVd...
MVFTLEDFVGDWRQTAGYNLDQVLEQGGVSSLFQNLGVSVTPIQRIVLSGENGLKIDIHVIIPYEGLSGDQMGQIEKIFKVVYPVDDHHFKVILHYGTLVIDGVTPNMIDYFGRPYEGIAVFDGKKITVTGTLWNGNKIIDERLINPDGSLLFRVTINGVTGWRLCERIL
7SNW_3_k12
0
-3.2
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8117
O29917
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6S76_1_k12
0
-3.2
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s777
P00651
[C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][O][H][NH0][Branch1][C][H][CH2][Ring1][S][C@H1][Branch1][O][OH0][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0]...
NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO)[C@@H](O)[C@H]1OP(=O)(O)O)CN2
AdCaDpYwTaCaGqSpNaCgYhShSvSvDlTlSlTvAqQlAvAvGqYvKvLcHvEvDvGvEaTaVaGaSpNvStYpPfHdKfYdNpNpYpEvGvFdDdFfSpVdSdSdPrYkYtEkWtPaIrLdSsSvGsDdVhYdShGyGdSdPrGaAfDkRiVwViFaNhEpNvNsQdLtArGfViIwTgHcTvGpApSpGdNnNdFiVdEgCtTd
ACDYTCGSNCYSSSDTSTAQAAGYKLHEDGETVGSNSYPHKYNNYEGFDFSVSSPYYEWPILSSGDVYSGGSPGADRVVFNENNQLAGVITHTGASGNNFVECT
1I2G_1_k12
2
-7
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176
P0CK83
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
AdSdRpGaCaAdDpDvAhGpWqNaDaPaAgMqPkLaKdVlYfGaNqTwWiYwVqGgThCsGfIfStAkLiLwVrTdSdDpAqGaHiIeLiVeDwAdAaTaPlQpAcGlPvQsIsLqAvNnIcRvAvLvGpFhRaPlElDrVhRaAeIyVeFySfHaElHaFrDgHtAhGaScLpAqEvLsQcKvArThGvAhPeVyYeAwRaApPqAcIqDvTcLlKqRfGqLaPhDdRpTqDqPqAaFrEvVvAgEdPgVhAdPhVhAdNgIyVdThLaApDcDqGgVwVdSdVgGpPvLwAiLkTtAwVhAqSaPaGaHnTgPrGtGg...
ASRGCADDAGWNDPAMPLKVYGNTWYVGTCGISALLVTSDAGHILVDAATPQAGPQILANIRALGFRPEDVRAIVFSHEHFDHAGSLAELQKATGAPVYARAPAIDTLKRGLPDRTDPAFEVAEPVAPVANIVTLADDGVVSVGPLALTAVASPGHTPGGTSWTWRSCEGDDCRQMVYADSLTAISDFRYSDDAAHPGYLAAFRNTLARVAALDCDILVTPHPSASGLWNRIGPRAAAPLMDTTACRRYAQGARQRLEKRLAEEAATSDV
4AX0_1_k12
0
-2.5
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679
P0DTC1
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGdThTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSvEvDcMqLaNpPhNpYsEvDvLsLcIvRvKdSdNqHvNrFiLwViQaAqGpNpVdQtLwRrVfIdGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKaFfVdRaIdQdPaGlQaTkFwSkVwLqAfCdYaNnGrSgPtSdGdViYgQmCwAtMqRfPnNlFrTwItKqGdSdFhLdNrGrSrCfGqStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
7GEB_1_k12
0
-2
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s171
Q7MN61
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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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5YN8_1_k12
1
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753
O22476
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVVPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEEFDFLTWFEFAPEHSSAFNELLLRMRASKEWEYVEREVEVWLKRLPNNRYSFIGGRTGQWQVVKIRNVLGPGLQLVEKVNILNGAVAEIPLDSAWRLQGFASNIRYAIRTELEALQAVVPMLNRAEAILAVLIPIKKSAQWWEMAQDERRDIFERESHHTAVGLEYLPGVARRLLHCRDLGEE...
7ATI_1_k12
0
-3
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s499
Q9NS75
[NH0][Branch2][Ring1][=Branch1][CH0][=CH0][Branch1][=Branch2][C@][Branch1][C][FH0][Branch1][C][FH0][FH0][CH1][=CH0][Branch1][C][CH3][CH1][=CH1][Ring1][O][CH1][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][Ring2][Ring1][#Branch1]
Cc1ccc(N2C=CNC2c2ccccc2)c(C(F)(F)F)c1
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7AZ2_1_k12
1
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s10
E3VWJ9
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2XBK_1_k12
1
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444205
P11609
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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3ILP_1_k12
0
-4.9
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s601
A6VKV4
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2Z3M_1_k12
1
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6993818
Q38J50
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CC(=O)OC[C@@H](O)CO
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEENNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLR
5HXS_3_k12
0
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s498
Q3Z326
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COc1ccc(C2=C(C3NC(CC(=O)NCC4CCOCC4)=CS3)CNN2C(C)(C)C)cc1
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6A22_1_k12
1
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IKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTALAYFLRQPHLDPFWKLMITTGLCGGLSTFATFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILFAMIKSLFAVIIGGSVGCTLRWLLSTKFNSLFPNLPPGTLVVNLLAGLIIGTALAYFLRQPHLDPFWKLMITTGLCGGLSTFATFSVEVFALLQAGNYIWALTSVLVHVIGSLIMTALGFFIITILFSVSSVPTKLEVVAATPTSLLISWDAPAVTVVHYVITYGETGGNSPVQEFTVPGSKSTATISGLKPGVDYT...
7KKA_1_k12
2
-5.7
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753
P61810
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ASTSELLRCLGEFLCRRCYRLKHLSPTDPVLWLRSVDRSLLLQGWQDQGFITPANVVFLYMLCRDVISSEVGSDHELQAVLLTCLYLSYSYMGNEISYPLKPFLVESCKEAFWDRCLSVINLMSSKMLQINADPHYFTQVFSDLKNES
7VDS_2_k12
0
-3.9
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5255123
Q05603
[NH0][Branch1][C][H][CH2][CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH1][Ring1][O]
O=C(O)C1=CC=CNC1
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LHALLRDIPAPDAEAMARTQQHIDGLLKPPGSLGRLETLAVQLAGMPGLNGTPQVGEKAVLVMCADHGVWDEGVAVSPKIVTAIQAANMTRGTTGVCVLAAQAGAKVHVIDVGIDAEPIPGVVNMRVARGCGNIAVGPAMSRLQAEALLLEVSRYTCDLAQRGVTLFGVGELGMANTTPAAAMVSVFTGSDAKEVVGIGANLPPSRIDNKVDVVRRAIAINQPNPRDGIDVLSKVGGFDLVGMTGVMLGAARCGLPVLLDGFLSYSAALAACQIAPAVRPYLIPSHFSAEKGARIALAHLSMEPYLHMAMRLGEGSGAAL...
1JHV_2_k12
2
-5.6
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445318
A3SI50
[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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6HWU_1_k12
1
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62705396
Q932A8
[CH0][Branch1][Ring1][OH0][H][=CH0][CH0][=Branch1][#Branch2][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][Ring1][#Branch2][CH2][C@H1][Branch1][=N][CH2][C@@H1][OH0][C@H1][Branch1][C][CH3][CH2][CH2][CH2][Ring1][#Branch1][OH0][CH0][Ring2][Ring1][Ring1][=OH0]
C[C@@H]1CCC[C@H](C[C@H]2Cc3cc(O)cc(O)c3C(=O)O2)O1
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EVDPRLYFENRSKFIQDQKDKGINPYPHKFERTISIPEFIEKYKDGEHLEDTILNITGRIMRVSASGQKLRFFDLVGDGEKIQVLANYSFHNHEKGNFAECYDKIRRGDIVGIVGFPGKSKKGELSIFPKETILLSACLHMLPMTEIRYRQRYLDLLINESSRHTFVTRTKIINFLRNFLNERGFFEVETPMMNLIAGGANARPFITHHNDLDLDLYLRIATELPLKMLIVGGIDKVYEIGKVFRNEGIDNTHNPEFTSCEFYWAYADYNDLIKWSEDFFSQLVYHLFGTYKISYNKDGPENQPIEIDFTPPYPKVSIVE...
5ZH2_1_k12
1
-9.8
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707
P06010
[CH2][Branch2][Ring1][=N][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH2][CH2][CH1][=CH0][Branch1][C][CH3][CH3][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][CH2][CH2][CH0][Branch1][C][CH3][=CH1][...
CC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCCC(C)=CCO
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ALLSFERKYRVRGGTLIGGDLFDFWVGPYFVGFFGVSAIFFIFLGVSLIGYAASQGPTWDPFAISINPPDLKYGLGAAPLLEGGFWQAITVCALGAFISWMLREVEISRKLGIGWHVPLAFCVPIFMFCVLQVFRPLLLGSWGHAFPYGILSHLDWVNNFGYQYLNWHYNPGHMSSVSFLFVNAMALGLHGGLILSVANPGDGDKVKTAEHENQYFRDVVGYSIGALSIHRLGLFLASNIFLTGAFGTIASGPFWTRGWPEWWGWWLDIPFWSADYQTIYTQIQARGPHITVSGEWGDNDRVGKPFYSYWLGKIGDAQIG...
5M7K_5_k12
1
-9.4
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Q07889
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P9WJF1
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6NQY_3_k12
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Q8WWQ0
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3ZFR_1_k12
0
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s17
P13835
[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
GdNfPpWcTqEqYvMqAqKqYlDqIqElEpVqHfGqSfGfIqRqVaDaLfGfEdDwAdEdVdApGnTdQiYdRtLfPgSaGtKqCaPkVfFaGlKkGaIkIdIdEpNpSaNdTaTgFqLlTfPdVqAdTdGdNpQdYdLrKrDnGgGhFfAfFhPhPaTdEvPvLgMlSpPfMaTaLlDvErMlRlHvFvYcKvDvNpKpYvVaKnNpLfDdElLqTlLnClSlRvHsAqGcNpMpIdPpDvShNpYdKrYfPkAwVkYaDfDpKvDrKnKiCiHtItLgYnIdArAdQaEaNdNpGcFvCgFmRhPmAfKnDdIpSvFs...
GNPWTEYMAKYDIEEVHGSGIRVDLGEDAEVAGTQYRLPSGKCPVFGKGIIIENSNTTFLTPVATGNQYLKDGGFAFPPTEPLMSPMTLDEMRHFYKDNKYVKNLDELTLCSRHAGNMIPDSNYKYPAVYDDKDKKCHILYIAAQENNGFCFRPAKDISFQNYTYLSKNVVDNWEKVCPRKNLQNAKFGLWVDGNCEDIPHVNEFPAIDLFECNKLVFELSASDQPDRYKSHGKGYNWGNYNTETQKCEIFNVKPTCLINNSSYIATTALSHPIEVE
8QU7_1_k12
0
-4.6
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174
P11309
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdLvEvSvQqYkQdVwGdPaLwLpGdSaGdGlFqGaStVkYtSwGiIaRgVvSpDpNrLfPtVkAiIkKgHkVdEfKpDvRsIqSpDaWwGdEaLdPpNvGgTdRiVdPgMvElVvVnLlLlKvKlVlSaSdGdFdSqGqVaIwRhLfLpDdWwFdEdRdPpDgSiFiVmLtIiLtEhRdPaEpPpVkQdDfLqFlDvFvIcTvEvRpGpAaLdQdElElLlAlRlSqFvFlWvQsVnLlEvAsVqRvHsCsHvNvCsGqVkLfHqRqDaIdKaDrErNqIwLmIaDnLlNqRqGlEhLiKhLgIdDdFsGnSqGiAdLg...
PLESQYQVGPLLGSGGFGSVYSGIRVSDNLPVAIKHVEKDRISDWGELPNGTRVPMEVVLLKKVSSGFSGVIRLLDWFERPDSFVLILERPEPVQDLFDFITERGALQEELARSFFWQVLEAVRHCHNCGVLHRDIKDENILIDLNRGELKLIDFGSGALLKDTVYTDFDGTRVYSPPEWIRYHRYHGRSAAVWSLGILLYDMVCGDIPFEHDEEIIRGQVFFRQRVSSECQHLIRWCLALRPSDRPTFEEIQNHPWMQDVLLPQETAEIHLH
5KGI_1_k12
0
-2.1
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753
E0SRA9
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdAfIfSdGdTlDqEvIlRlAvRlAlEvQvAlLlTvRvClGpVfDdLvTvAqVfKaGdDaAdLaTfAaRaTfPlLsTqGlAdDtLnFgGhLgRdAaQdTdPlEvDvVlDvRvAlVqEvAlAqHqTvAlFlLvTvWlRqTpTpPqAlPlVlRlGlAqLlVlKlRqFlGlEvLsLlTvEvHsKlQqDsLlAlDsLlVlTcIgEqAlGvKaIfRsSvEvAsLsGvElVsQvElMlIsDvIlCsDvFvAlVnGvLcSlRvQpLqYdGwRfTwMdPdTdEpRdPpGqHkRtLkMtEkTdWwHgPfLdGeVeVeGeVeIeSeAeFs...
AAISGTDEIRARAEQALTRCGVDLTAVKGDALTARTPLTGADLFGLRAQTPEDVDRAVEAAHTAFLTWRTTPAPVRGALVKRFGELLTEHKQDLADLVTIEAGKIRSEALGEVQEMIDICDFAVGLSRQLYGRTMPTERPGHRLMETWHPLGVVGVISAFNFPVAVWAWNAAVALVCGDTVVWKPSELTPLTALACAALLDLAIADAGAPKGLNQVVVGAADVGERLVDSPRVPLVSATGSTRMGRAVGPRVAARFGRTILELGGNNAAVVTPSADLDLTVNAAVFAAAGTAGQRCTTLRRLIVHEDIADTVVERLTAAF...
6RTT_2_k12
0
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P0ABH7
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