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
90655273
Q9H930
[CH2][Branch1][#Branch2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCN1CCOCC1
NdSdNqIaCaEqVqCaNrKhWhGdRpLwFdCaCaDpTpCdPgRhSiFhHdEqHvClHaIvPvSgVaEdAdNdKdNvPrWhShCgIlFvCvRvIlKvTvIvQcEvRvCpPvEcSqQqSaGaHdQaEvSvEvVqLqMaRaQfMpLdPpEnEnQlLsKlClEsFvLlLlLsKqVlYsCsDpSvKlSlCvFvFqAaSdEwPdYdYaNdRdEpGpSfQdGaPdQpKdPtMaWgLsNvKvVlKsTvScLsNvEvQvMvYdTgRgVnEnGvFsVvQvDrMvRlLcIsFlHvNrHlKlErFgYcRpEpDpKpFsTnRvLsGsIvQvVs...
NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PXO_1_k12
0
-4.4
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753
P42556
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
AdGpEdLkEdFkVdPwLdAaAlNvDpDvEvTvVvGvQlWvLlDvLlMqAqLqAvAvEvTpGaPpRpAdAdPrPdCdNsVlDlMvVsGlScLrRvFaAdPdPpAqTkAdLkDgDkWiVfVmRdSdGpGpRgVtVfGwAiLwRiLwAiLgPrDpGpAdPlTeAiReVtDpQdLtLgVgHrPpGvRcRpRpRvGcIsGsRvAvLnWvAlHvAvRlEvLvAsRvKvHvDnRhTfTkLyTkAyTwVfVwEaSaLdPpSpGaPdAhQhDpPcGvPrAvAvFvAcAvAvMsGvAkHfRfSdDpIdPfAwGkTfHkQwWkLfDfLcDv...
AGELEFVPLAANDDETVGQWLDLMALAAETGPRAAPPCNVDMVGSLRFAPPATALDDWVVRSGGRVVGALRLALPDGAPTARVDQLLVHPGRRRRGIGRALWAHARELARKHDRTTLTATVVESLPSGPAQDPGPAAFAAAMGAHRSDIPAGTHQWLDLDRHDPLADGVPAVPAGYSLVTWGTITPDEYAVPVSELELRAAQEVRTSYARQFETMRVGRGRRAYHTGAVHDATGALAGYTSVSKTTGNPAYALQGMTVVHREHRGHALGTLLKLANLEYVLRHEPEVRLVETANAEDNHPMIAVNAALGFEPYDRWVFWT...
2WPX_2_k12
0
-3
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174
P56503
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
AdSaSaIdNdPlWlIlLvTlGlFlAcDlAlEfGkSfFwLdLwRdIwRaKqYaSdQpTaRpVqGrYtLdTiEwLtGwFmQkIgTkLdHwNpKqDfKvSvIvLlEvNnIvQcSvTnWlGvVaGfVdIkAdNaSpGpDpNtAmViSmLtKiVgTgRpFlEvDsLcKvVsIvIvDvHsFcEvKvYrPpLhIqTaQlKsYsAlDlYvMvLlFsKvQvAlFsNvVlMvEvNvKpEvHcLsThInEvGsIvKlElLnVlRlIsKqAcKpLhNdWpGgLdTdDvEvLvKcKvAvFnPdEpIrInSrKdEdRgSdLqIgNdKdNaIdPd...
ASSINPWILTGFADAEGSFLLRIRKYSQTRVGYLTELGFQITLHNKDKSILENIQSTWGVGVIANSGDNAVSLKVTRFEDLKVIIDHFEKYPLITQKYADYMLFKQAFNVMENKEHLTIEGIKELVRIKAKLNWGLTDELKKAFPEIISKERSLINKNIPNFKWLAGFTSGDGCFFVNLSKKKTKLGVQVKLVFSISQHIRDKNLMNSLITYLGCGYIKKKNKSEFSWLEFVVTKFSDIRDKIIPFFQEYTLIGTKLKDFEDWCKVAKLIEEKKHLTEEGLDEIKKIKLNMNKG
6UWK_1_k12
0
-2.4
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124886
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s40
P00509
[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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GTFENITAAPADPILGLADLFRADERPGKINLGIGVYKDETGKTPVLTSVKKAEQYLLENETTKNYLGIDGIPEFGRCTQELLFGKGSALINDKRARTAQTPGGTGALRVAADFLAKNTSVKRVWVSNPSWPNHKSVFNSAGLEVREYAYYDAENHTLDFDALINSLNEAQAGDVVLFHGCCHNPTGIDPTLEQWQTLAQLSVEKGWLPLFDFAYQGFARGLEEDAEGLRAFAAMHKELIVASSYSKNFGLYNERVGACTLVAADSETVDRAFSQMKAAIRANYSNPPAHGASVVATILSNDALRAIWEQELTDMRQRIQ...
8E9T_1_k12
1
-7.7
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s597
P60016
[CH0][=Branch1][C][=OH0][Branch2][Ring2][Ring1][NH0][Branch1][#Branch1][CH2][C@@H1][Branch1][C][CH3][CH3][C@@H1][CH2][NH0][Branch1][C][H][CH2][C@H1][Branch1][=N][CH0][=Branch1][C][=OH0][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][CH2][Ring1][#C][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch2][C@@][Branch1][C]...
COCCCNC1NC(C(C)(C)C)NC=C1C(=O)N(CC(C)C)[C@@H]1CNC[C@H](C(=O)N2CCOCC2)C1
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GNTTSSVILTNYMDTQYYGEIGIGTPPQTFKVVFDTGSSNVWVPSSKCSRLYTACVYHKLFDASDSSSYKHNGTELTLRYSTGTVSGFLSQDIITVGGITVTQMFGEVTEMPALPFMLAEFDGVVGMGFIEQAIGRVTPIFDNIISQGVLKEDVFSFYYNRDSSLGGQIVLGGSDPQHYEGNFHYINLIKTGVWQIQMKGVSVGTLLCEDGCLALVDTGASYISGSTSSIEKLMEALGAKKRLFDYVVKCNEGPTLPDISFHLGGKEYTLTSADYVFQESYSSKKLCTLAIHAMDIPPPTGPTWALGATFIRKFYTEFDR...
5KOS_2_k12
1
-10.3
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145997915
P40709
[OH0][Branch2][Ring2][=C][P@@][=Branch1][C][=OH0][Branch2][Ring2][Branch1][OH0][CH2][C@H1][Branch1][=N][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][OH0][H][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0]...
CCCCCCCCCCCCCC(=O)OC[C@H](CO[P@@](=O)(O)OC[C@@H](O)CO[P@@](=O)(O)OC[C@@H](COC(=O)CC)OC(=O)CCCCCCCCCCCCC)OC(=O)CCCCCCC
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RYREKVSQMVSWGHWFALFNILLATLLGSRYLFVADWPTTLAGRIYSYLSIVGHFSFLVFATYLLILFPLTFIVMSQRLMRFLSAILATAGMTLLLIDSEVFTRFHLHLNPIVWELVINRDWQLMFISVPVILLIEMLFATWSWQKLRSLTRRRHFARPLAAFFFVSFIASHLIYIWADANFYRPITMQRANLPLSYPMTARRFLEKHGLLDAQEYQRRLVEQGNPEAVSVQYPLSNLHYRDMGTGQNVLLITVDGLNYSRFEKQMPELVTFAEQNIDFTRHMSSGNTTDNGIFGLFYGISPGYMDGVLSTRTPAALITA...
6V8Q_1_k12
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8134
P00760
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
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2CU9_1_k12
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1110
Q8CM25
[CH2][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)CCC(=O)O
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2BIF_2_k12
0
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53435893
P13751
[CH2][Branch1][=N][CH2][CH1][=CH1][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCC=CCCCC(=O)O
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METVEMVAIATVAGLLSLATVTGNILLMLSIKVNRQLQTVNNYFAFSLACADLIIGAFSMNLYTVYIIMGHWALGALACDLALALDYVASNAAVMNLLLISFDRYFSVTRPLSYRAKRTPRRALLMIGLAWLVSFVLWAPAILFWQYLVGERTVLAGQCYIQFLSQPIITFGTAMATFYLPVTVMCTLYWRIYRETENRATFSLVKEKAALRTLSAILLAFILTWTPYNIMVLVSTFCKDCVPETLWELGYWLCYVNATINPMCYALCNKAFRDTFRLLLLARWDHNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTK...
6ZG4_1_k12
0
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176
O31524
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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1OQ1_1_k12
0
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146025944
Q9HD40
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CCN1C(=O)CN([C@H]2[C@H](O)[C@@H]3O[C@H]2c2ccccc23)C1=O
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5QQ8_2_k12
2
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57380539
Q11CV9
[C@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@H1][Branch1][C][FH0][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][Ring2]
O=P(O)(O)O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1F
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RKQISVRGLAGVENVTELKKNFNRHLHFTLVKDRNVATPRDYYFALAHTVRDHLVGRWIRTQQHYYEKDPKRIYYLSLEFYMGRTLQNTMVNLALENACDEATYQLGLDMEELEEIEEDAGLGNGGLGRLAACFLDSMATLGLAAYGYGIRYEFGIFNQKICGGWQMEEADDWLRYGNPWEKARPEFTLPVHFYGRVEHTSQGAKWVDTQVVLAMPYDTPVPGYRNNVVNTMRLWSAKAPNDFNLKDFNVGGYIQAVLDRNLAENISRVLYPNDNFFEGKELRLKQEYFVVAATLQDIIRRFKSSKFGCRDPVRTNFDAF...
4GPB_2_k12
1
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s709
Q97FE0
[SH0][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][C@][Branch2][Ring1][#Branch2][C@H1][C@H1][Branch2][Ring1][C][CH0][Branch1][=C][NH0][Branch1][C][H][CH2][C@H1][C@H1][Branch1][C][CH3][CH2][Ring1][Ring2][=OH0][CH2][Ring1][N][C@H1][Branch1][Branch1][CH2][Ring2][Ring1][=Branch1][CH2][OH0][CH2][Ring2]...
C[C@@H]1C[C@H]1CNC(=O)[C@@H]1C[C@H]1[C@]12COC[C@H]1CSC(N)N2
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GSFVEMVDNLRGKSGQGYYVEMTVGSPPQTLNILVDTGSSNFAVGAAPHPFLHRYYQRQLSSTYRDLRKGVYVPYTQGKWEGELGTDLVSIPHGPNVTVRANIAAITESDKFFINGSNWEGILGLAYAEIARPDDSLEPFFDSLVKQTHVPNLFSLQLCGAGFPLNQSEVLASVGGSMIIGGIDHSLYTGSLWYTPIRREWYYEVIIVRVEINGQDLKMDCKEYNYDKSIVDSGTTNLRLPKKVFEAAVKSIKAASSTEKFPDGFWLGEQLVCWQAGTTPWNIFPVISLYLMGEVTNQSFRITILPQQYLRPVEDVATSQ...
6UVY_2_k12
1
-8.3
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753
P43235
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MDDIYKAAVEQLTEEQKNEFKAAFDIFVQGAEDGCISTKELGKVMRMLGQNPTPEELQEMIDEVDEGTVDFDEFLVMMVRCMKDDS
4GJF_1_k12
0
-2.4
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753
P0DTD1
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8A7K_1_k12
0
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679
P51449
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5G45_2_k12
0
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s227
Q13131
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NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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6E4W_3_k12
1
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702
O14684
[OH0][Branch1][C][H][CH2][CH3]
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3LE8_4_k12
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8221
B0YN54
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1SX6_2_k12
1
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446996
A8AWU7
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6VT2_3_k12
0
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11036532
P31645
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CCC4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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5I71_3_k12
2
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s371
O81395
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NC1NC(=O)c2c(Cc3ccc(C(=O)NCc4ccccc4C(=O)O)cc3)c[nH]c2N1
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6PFA_2_k12
1
-10.1
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753
P04585
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5OCP_1_k12
0
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s732
Q7K4Y6
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NC1=C2CC=CC=C2C=CN1
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3KPW_1_k12
1
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444205
A0A7U9P668
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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9ENT_1_k12
0
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284
P86993
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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6V70_2_k12
0
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10721715
Q97RQ6
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3EL5_2_k12
1
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445184
P32582
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OC[C@H]1OC[C@@H](O)[C@@H](O)[C@@H]1O
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5AM9_5_k12
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s76
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3NHL_2_k12
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s76
P39051
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8PF5_1_k12
1
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s48
Q9EVR0
[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
MdNdNpRfRaKeIeVeVeIeGdAlSpNqVaGsSlAlVlAqNvKvIcAqDvFvQvLlAgTqEeVyVeLyIhDyLpNpElDvKsAqWaGvEsAqKvDvSvSqHvAvTcSvAdIpYpStTpNnIyKrFgHhLyGdDdYlElDsClKqDpAhNqIaIyVeIyTaAdGdPdSaIdRwPaGpEdTdPqDwRlLlKvLrAlGqTvNvAlKvIvMlScSvVvMlGvEsInVvKvRrTdKlErAhMqIyIeMyIaTyNpPpLqDqVsAsTlYlVsVsSqTfQvFdDpYhPdRqNlLsIgLwGyTlGaTfMlLlElTlYlRlFlRlRvIv...
MNNRRKIVVIGASNVGSAVANKIADFQLATEVVLIDLNEDKAWGEAKDSSHATSAIYSTNIKFHLGDYEDCKDANIIVITAGPSIRPGETPDRLKLAGTNAKIMSSVMGEIVKRTKEAMIIMITNPLDVATYVVSTQFDYPRNLILGTGTMLETYRFRRILADKYQVDPKNINGYVLGEHGNAAFVAWSTTGCAGFPIDDLDEYFHRTEKLSHEAVEQELVQVAYDVINKKGFTNTGIAMAACRFIKSVLYDEHTILPCSAVLEGEYGIKDVALSIPRMVCADGIMRSFEVHLTDDELEKMHKAAQSVRSALDGAGIKHH...
7NAY_2_k12
1
-10.5
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8134
Q60053
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][CH3]
COCCOCCO
VdMvSpSfPlAqLvPvAlFlLvLvClSlTvLvLlVvIvKvMlYvVvVlAvIvIvTlGvQvVcRcLlRvKvKlAaFaAcNdPqEvDvAsLpRvHrGpGhPnQvYsCpRhSdDdPpDlVsEvRlCsLvRvAlHsRvNvDcMvEvTqIsYvPlFcLvFvLlGlFvVvYlSrFpLpGhPdNdPnFvVvAnWsMvHlFsLvVqFlLsVvGlRsVvAqHlTvVcAcYrLnGvKvLpRdApPpIsRnSvVvTsYvTvLsAnQcLpPsCsAvSvMsAvLvQvIvLvWvEvAvAvRvHvLd
VMSSPALPAFLLCSTLLVIKMYVVAIITGQVRLRKKAFANPEDALRHGGPQYCRSDPDVERCLRAHRNDMETIYPFLFLGFVYSFLGPNPFVAWMHFLVFLVGRVAHTVAYLGKLRAPIRSVTYTLAQLPCASMALQILWEAARHL
4YK5_3_k12
0
-2.5
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s356
Q02750
[NH0][Branch1][C][H][Branch2][Ring2][Branch2][CH2][CH0][=CH1][NH0][Branch1][C][H][CH0][=CH0][Branch1][Branch1][NH0][Ring1][#Branch1][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][NH0][Ring1][#C][H][CH0][=CH1][CH1][=CH0][Branch2][Ring1][N][CH1][Branc...
NC1NC2=C(NC(CNc3ccc(C(O)N[C@@H](CCC(=O)O)C(=O)O)cc3)=CN2)C(N)N1
RdTcDvLlLaNqVaCdMfDfAfKqHaHfKdTgKgPwGaPaEaDcKqLqHdDdQlClSnPlWlKrKhNiAwCrChThAnSvTvSnQvEqLlHlKdDaTcSgRpLpYqNsFeNhWpDcHlCpGhKdMfEdPpAlCqKvRvHlFvIsQlDvTvCsLcYqErCiSdPsNqLqGsPlWfIkQdQaVdNdQdSpWgRgKrEiRaFgLaDaVaPaLeCaKqEvDsClQqRsWnWlEvDsCqHqTaSdHkTdCfKaSlNeWqHaRdGdWfDdWcTvSvGvVyNgKhChPdApGpAtLdCiRdTgFpEcSvYsFvPvThPsAqAsLnCv...
RTDLLNVCMDAKHHKTKPGPEDKLHDQCSPWKKNACCTASTSQELHKDTSRLYNFNWDHCGKMEPACKRHFIQDTCLYECSPNLGPWIQQVNQSWRKERFLDVPLCKEDCQRWWEDCHTSHTCKSNWHRGWDWTSGVNKCPAGALCRTFESYFPTPAALCEGLWSHSYKVSNYSRGSGRCIQMWFDSAQGNPNEEVARFYAAAMH
4KN1_2_k12
1
-10.5
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753
O60885
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6E4A_2_k12
0
-3
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445929
P26215
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][Ring2][Ring1][C]
O=C(O)[C@H]1O[C@H](O)[C@H](O)[C@@H](O)[C@H]1O
CdTeVdKaSaVqDvDvAqKvDvIqAeGpCaSlAeVyTeLdNeGeFdTeVhPeAaGpNaTaLrVeLhNePhDeKaGlAhTeVyTeMyAhGeDaIyTeFyApKdTyTpLdDaGdPqLrFyTeIyDeGyTaGaIyNhFyVhGdAvDaHyIeFhDeGqNvGqAvLvYfWfDaGlKqGaTvNnNdGgTgHdKfPrHpPdFpLyKeIyKeGeSaGhTeYhKeKrFyEeVyLeNrShPvAaQaAhIySeVyGdPaTyDdAeHaLhTeLyDaGhIyTeVhDdDpFqAvGcDpTvKvNvLrGyHaNnThDeGqFyDeVySaAyNeNrVy...
CTVKSVDDAKDIAGCSAVTLNGFTVPAGNTLVLNPDKGATVTMAGDITFAKTTLDGPLFTIDGTGINFVGADHIFDGNGALYWDGKGTNNGTHKPHPFLKIKGSGTYKKFEVLNSPAQAISVGPTDAHLTLDGITVDDFAGDTKNLGHNTDGFDVSANNVTIQNCIVKNQDDCIAINDGNNIRFENNQCSGGHGISIGSIATGKHVSNVVIKGNTVTRSMYGVRIKAQRTATSASVSGVTYDANTISGIAKYGVLISQSYPDDVGNPGTGAPFSDVNFTGGATTIKVNNAATRVTVECGNCSGNWNWSQLTVTGGKAGTI...
1KCD_2_k12
2
-5.9
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753
P60016
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PQITLWKRPLVSIKVGGQIKEALLDTGADDTVIEEIALPGRWKPKMIGGIGGFIKVRQYDQIIIEICGKKAIGTVLVGPTPVNIIGRNMLTQLGCTLNF
2R8N_1_k12
0
-3.4
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105349
P58154
[CH0][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][CH2][CH3]
CCOC(=O)O
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QSLFQPITLGALTLKNRIVMPPLTRSRASQPGDVANHMMAIYYAQRASAGLIVSEGTQISPTAKGYAWTPGIYTPEQIAGWRIVTEAVHAKGCAIFAQLWHVGRVTHPDNIDGQQPISSSTLKAENVKVFVDNGSDEPGFVDVAVPRAMTKADIAQVIADYRQAALNAMEAGFDGIELHAANGYLINQFIDSEANNRSDEYGGSLENRLRFLDEVVAALVDAIGAERVGVRLAPLTTLNGTVDADPILTYTAAAALLNKHRIVYLHIAEVDWDDAPDTPVSFKRALREAYQGVLIYAGRYNAEKAEQAINDGLADMIGFG...
4AWS_2_k12
0
-3.2
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s100
Q9LTR9
[P@@][=Branch1][C][=OH0][Branch2][=Branch1][Branch1][OH0][P@][=Branch1][C][=OH0][Branch2][Branch1][O][OH0][CH2][C@@H1][C@@H1][Branch1][O][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=B...
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4UCM_2_k12
1
-8.9
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s252
Q09138
[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
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NNSVYTFFMKSHRCYDLIPTSSKLVVFDTSLQVKKAFFALVTNGVRAAPLWDSKKQSFVGMLTITDFINILHRYYKSALVQIYELEEHKIETWREVYLQDSFKPLVCISPNASLFDAVSSLIRNKIHRLPVIDPESGNTLYILTHKRILKFLKLFITEFPKPEFMSKSLEELQIGTYANIAMVRTTTPVYVALGIFVQHRVSALPVVDEKGRVVDIYSKFDVINLAAEKTYNNLDVSVTKALQHRSHYFEGVLKCYLHETLETIINRLVEAEVHRLVVVDENDVVKGIVSLSDILQALVL
7JIJ_1_k12
1
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679
Q9UR08
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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8CFO_4_k12
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s682
P04637
[NH0][Branch1][Ring2][CH2][CH2][CH3][CH2][NH0][Branch1][C][H][CH0][=CH0][Ring1][=Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][CH3][CH0][=Branch1][C][=OH0][NH0][Ring1][=Branch2][CH3]
CCCN1CNc2c1c(=O)n(C)c(=O)n2C
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6L7X_1_k12
0
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s668
P12081
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1A4H_1_k12
2
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444205
Q01781
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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1H46_1_k12
0
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753
P23819
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3L25_2_k12
0
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s1036
Q6P988
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5DHR_1_k12
1
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439352
P42556
[C@H1][Branch1][Ring2][CH2][SH0][H][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][SH0][H]
O[C@H](CS)[C@@H](O)CS
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4CM9_1_k12
0
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19927243
Q13526
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CCOCCOCCOCCOCCOCCOC
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3KAI_1_k12
0
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s230
P55245
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1DSS_1_k12
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122325
P48639
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5V85_1_k12
1
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Q9EY50
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OCC(O)CO
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7Z5Z_3_k12
0
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4914255
842674
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Cc1oc2cc3oc(=O)c(CCC(=O)N4CCCCC4)c(C)c3cc2c1C
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5L2M_1_k12
1
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174
P19139
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6RCM_1_k12
0
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s48
Q57764
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4GLO_2_k12
1
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s630
Q9H7Z6
[CH0][Branch2][Ring1][Ring2][NH0][Branch1][S][CH0][=Branch1][C][=OH0][CH0][=CH1][CH0][Branch1][C][BrH0][=CH1][CH1][=CH1][Ring1][#Branch1][H][=CH1][CH1][=CH1][CH0][Branch1][#C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][NH1][NH0][Ring1][#Branch1][H][=CH1][Ring2][Ring1][=Branch2]
O=C(Nc1cccc(C2NNNN2)c1)c1cccc(Br)c1
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4DE3_1_k12
2
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5232593
Q7Z5P4
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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3SMV_2_k12
0
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8117
Q8C3P7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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SLFLVGERLNATGSKRFREMLFARDLEGILALAREQVEEGAHALDLSVAWTGRDELEDLRWLLPHLATALTVPVMVDSTSPEAMELALKYLPGRVLLNSANLEDGLERFDRVASLAKAHGAALVVLAIDEKGMAKTREEKVRVALRMYERLTEHHGLRPEDLLFDLLTFPITQGDEESRPLAKETLLAMEELRERLPGVGFVLGVSNVSFGLKPRARRVLNSVFLDEARKRGLTAAIVDAGKILPISQIPEEAYALALDLIYDRRKEGFDPLLAFMAYFE
5VOO_2_k12
0
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284
Q6P988
[CH1][=Branch1][C][=OH0][OH0][H]
O=CO
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MLNGINHLCFSVSNLEDSIEFYEKVLEGELLVRGRKLAYFNICGVWVALNEEIHIPRNEIYQSYTHIAFSVEQKDFESLLQRLEENDVHILKGRERDVRDCESIYFVDPDGHKFEFHSGTLQDRLNYYREDKPHMTFYMLNGINHLCFSVSNLEDSIEFYEKVLEGELLVRGRKLAYFNICGVWVALNEEIHIPRNEIYQSYTHIAFSVEQKDFESLLQRLEENDVHILKGRERDVRDCESIYFVDPDGHKFEFHSGTLQDRLNYYREDKPHMTFY
8G7F_1_k12
0
-2.3
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8003
Q96PN6
[CH2][Branch1][Ring1][CH2][CH3][CH2][CH3]
CCCCC
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MVILGVGYFLLGLILLYYGSDWFVLGSERIARHFNVSNFVIGATVMAIGTSLPEILTSAYASYMHAPGISIGNAIGSCICNIGLVLGLSAIISPIIVDKNLQKNILVYLLFVIFAAVIGIDGFSWIDGVVLLILFIIYLRWTVKNGSAEIEKNNPSVVFSLVLLIIGLIGVLVGAELFVDGAKKIALALDISDKVIGFTLVAFGTSLPELMVSLAAAKRNLGGMVLGNVIGSNIADIGGALAVGSLFMHLPAENVQMAVLVIMSLLLYLFAKYSKIGRWQGILFLALYIIAIASLRMGGG
5HXC_2_k12
0
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s899
Q9X0Z6
[CH2][C@@][Branch1][C][CH3][C@@H1][Branch1][#Branch2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][Ring1][=Branch2][CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][C@H1][C@][Branch1][C][CH3][Branch1][=N][C@@H1][Branch1][Ring1][OH0][H][CH2][C@H1][Ring2][Ring1][Branch1][Ring1][=Branch2][C@@H1][Branch2][Ring2][#Branch1][C@H1][Branch...
C[C@H](CCC(=O)NCCC[N+](C)(C)CCCS(O)(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
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TGREILEKLERREFTREVLKEALSINDRGFNEALFKLADEIRRKYVGDEVHIRAIIEFSNVCRKNCLYCGLRRDNKNLKRYRMTPEEIVERARLAVQFGAKTIVLQSGEDPYMPDVISDIVKEIKKMGVAVTLSLGEWPREYYEKWKEAGADRYLLRHETANPVLHRKLRPDTSFENRLNCLLTLKELGYETGAGSMVGLPGQTIDDLVDDLLFLKEHDFDMVGIGPFIPHPDTPLANEKKGDFTLTLKMVALTRILLPDSNIPATTAMGTIVPGGREITLRCGANVIMPNWTPSPYRQLYQLYPGKISVFEKDTASIPS...
5FEX_1_k12
2
-6.9
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s708
Q94BT6
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CCOP(=O)(COc1ccc(C[C@@H](NC(=O)O[C@H]2CO[C@H]3OCC[C@H]32)[C@H](O)CN(CC(C)C)S(=O)(=O)c2ccc(OC)cc2)cc1)OCC
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PQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNFPQITLWKRPLVTIKIGGQLKEALLDTGADDTVLEEMNLPGRWKPKMIGGIGGFIKVRQYDQILIEICGHKAIGTVLVGPTPVNVIGRNLLTQIGCTLNF
7MAB_1_k12
1
-8.9
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753
Q9H4Y5
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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EKLILALDQGTTSSRAILFNKSGEIKFVSQKSFEQIFPTPGWVEHDPNEIWSSQISVAAEVIAKAGLEVAAIGITNQRETTVVWDRHTSEPIYNAIVWQDRRTSKYCDELKSQGHTDEIKQKTGLVLDAYFSATKLKWILDNVEGAREKAEAGDLCFGTVDTWLIWKLTRGKMFITDVSNASRTMMFNIRTMDWDDDLLKLFNIPRAILPEVKQSSEVYGETSTTLFSTKIPIAGIAGDQQAALFGQMCTKPGMVKNTYGTGCFLLMNTGNEAVYSKNNLLTTVAWKINGEVSYALEGSVFVGGAAIQWLRDGLKIIHDS...
6UDE_1_k12
0
-4.7
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8189
P11838
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][CH3][CH2][OH0][CH2][CH2][OH0][CH3]
COCCOCCOCCOC
SdTkGfSkAwTkTwTaPqIlDdSqLlDsDqAfYiIwTtPwVkQfIwGaTvPvAtQdTiLfNtLaDtFeDkTlGfSaSfDaLaWeVfFeSaSpElTaTdApSvElVaDdGqQgTdIhYhTyPqSvKpSgTpTqAkKdLfLpSpGpAkTkWfSkIdSaYdGlDvGrSwSiSfSiGdDgVwYiTfDtTwVmSdVgGrGhLqTiVfTgGrQaAiVyEhSyAtKhKyVtSdSnSvFvTrEvDsSnTrIhDgGtLyLqGyLnAfFaSqTvLrNaTgVmSpPpTdQgQgKgTgFpFlDvNrArKqAvSvLaDlSaPsVkFwTkAwDq...
STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
7QMY_3_k12
0
-3.1
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444205
A5K302
[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
DdLdLkYfKkYfKwLwYfGdDaIcDaEpYqAnYfYiFwLgDwIwDfIwGaTvPvEtQdRiIaSiLaItLeDkTqGfSdSfSaLaSeFfPaCeApGpCqKdNaCaGaVdHaMqEdNdPhFhNhLqNvNpSgKpTfSkSfIfLaYfCdEdNpEqEdChPfFqKrLfNgChVdKpGgKfCgEkYdMwQdSaYdCpEvGgSkQiIfSiGdFgYkFmSkDtVkViSwVdVaSgYvNvNgEdRiVfTiFdRiKfLiMhGgChHgMsHhEtEdSdLvFrLnYpQhQhAgTrGyVhLaGhMdSwLqSdKdPdQrGhIgPgTgFpVlNn...
DLLYKYKLYGDIDEYAYYFLDIDIGTPEQRISLILDTGSSSLSFPCAGCKNCGVHMENPFNLNNSKTSSILYCENEECPFKLNCVKGKCEYMQSYCEGSQISGFYFSDVVSVVSYNNERVTFRKLMGCHMHEESLFLYQQATGVLGMSLSKPQGIPTFVNLLFDNAPQLKQVFTICISENGGELIAGGYDPAYIVRAEKVVWENVTRKYYYYIKVRGLDMFGTNMMSSSKGLEMLVDSGSTFTHIPEDLYNKLNYFFDILCIQDMNNAYDVNKRLKMTNESFNNPLVQFDDFRKSLKSIIAKENMCVKIVDGVQCWKYLE...
6C4G_1_k12
0
-3.2
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8200
Q29422
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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8CM6_4_k12
0
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31275
Q9H9B1
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5VSD_2_k12
0
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444205
Q70KY3
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3FU8_1_k12
0
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753
O15164
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
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8A8K_1_k12
0
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753
P02945
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APKAKIVLVGSGMIGGVMATLIVQKNLGDVVLFDIVKNMPHGKALDTSHTNVMAYSNCKVSGSNTYDDLAGADVVIVTAGFTKAPGKSDKEWNRDDLLPLNNKIMIEIGGHIKKNCPNAFIIVVTNPVDVMVQLLHQHSGVPKNKIIGLGGVLDTSRLKYYISQKLNVCPRDVNAHIVGAHGNKMVLLKRYITVGGIPLQEFINNKLISDAELEAIFDRTVNTALEIVNLHASPYVAPAAAIIEMAESYLKDLKKVLICSTLLEGQYGHSDIFGGTPVVLGANGVEQVIELQLNSEEKAKFDEAIAETKRMKALA
1T25_3_k12
0
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176
P59071
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4QMC_3_k12
0
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s700
Q57764
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3Q4T_2_k12
1
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174
Q84TF0
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5JH2_1_k12
0
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62551
A0L576
[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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4Z7E_3_k12
0
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444205
P68827
[CH2][C@H1][Branch1][#Branch2][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH3][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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HSSDDDLLLPYTKSHGPSHSHRYVRDCQPVAHGTVTHETQAASKHSNSPVLESNIFISDITDDSGTHRWVSGHITEVHDPLRSVSVLEPGGPGGCAHNHRELVEVTAKTRKCLVAQNGGYFDTHTGQCLGNIISDGKLVRNSGGIQNAQFGIRKDGTLVFGYLSEDDILDQENPFVQLISGVVWLLRKGEIYINESIQAECDKTQETGNFRHFVDVISARTAVGHDKEGKLILFHVDGQTDVRGMNLWQVAKFLKDQNVMNAINLDGGGSATYVLNGSLASYPSDHCNPSKWRCPRAISTVLCIHERHSSDDDLLLPYTK...
6PKG_1_k12
0
-4.6
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s171
P0DTC1
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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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7M6B_2_k12
1
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439352
Q28811
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985
P0DOX8
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5VCJ_2_k12
2
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90207
P02566
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COCCOCCOCCOCCOCCOCCO
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6QDJ_3_k12
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s700
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4EUL_2_k12
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284
P16184
[CH1][=Branch1][C][=OH0][OH0][H]
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4DFK_1_k12
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s205
Q9Y006
[C@H1][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][CH3][Branch1][=Branch2][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1][CH0][=CH1][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
COC(=O)[C@@H](Cc1ccco1)C1=CCNC=C1
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SMQEEDTFRELRIFLRNVTHRLAIDKRFRVFTKPVDPDEVPDYRTVIKEPMDLSSVISKIDLHKYLTVKDYLRDIDLICSNALEYNPDRDPGDRLIRHRACALRDTAYAIIKEELDEDFEQLCEEIQESR
5QXP_2_k12
2
-5.6
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5232593
Q08AH3
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
C1=CNCN1
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SIPTVERSTRMSNPWKAFMEKYDIERTHSSGVRVDLGEDAEVENAKYRIPAGRCPVFGKGIVIENSDVSFLRPVATGDQKLKDGGFAFPNANDHISPMTLANLKERYKDNVEMMKLNDIALCRTHAASFVQNSNYRHPAVYDEKEKTCHMLYLSAQENMGFCFKPDKDESFENLVYLSKNVRNDWDKKCPRKNLGNAKFGLWVDGNCEEIPYVKEVEAEDLRECNRIVFGASASDQFKSKGRGFNWANFDSVKKKCYIFNTKPTCLINDKNFIATTALSHPQEVDLEFPCSIYKDEIEREIKGERIVLPRIFISNDKESI...
1W81_1_k12
0
-3.1
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5997
P34971
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][CH0][=CH1][CH2][C@@H1][C@@H1][Branch1][#Branch1][C@@][Ring1][N][Ring1][=Branch1][CH3][CH2][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH2][C@@H1][Branch1][C][CH3][CH3]
CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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DYKDDDDANIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYAASQQWTAGMGLLMALIVLLIVAGNVLVIVAIAKTPRLQTLTNLFIMSLASADLVMGLLVVPFGATIVVWGRWEYGSFFCELWTSVDVLCVTASIETLCVIALDRYLAITSPFRYQSLLTRARARGLVCTVWAISALVSFLPILMHWWRAES...
7BU6_4_k12
2
-6.2
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445184
P9WKZ3
[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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DYVLYKDATKPVEDRVADLLGRMTLAEKIGQMTQIERLVATPDVLRDNFIGSLLSGGGSVPRKGATAKEWQDMVDGFQKACMSTRLGIPMIYGIDAVHGQNNVYGATIFPHNVGLGATRDPYLVKRIGEATALEVRATGIQYAFAPCIAVCRDPRWGRCYESYSEDRRIVQSMTELIPGLQGDVPKDFTSGMPFVAGKNKVAACAKHFVGDGGTVDGINENNTIINREGLMNIHMPAYKNAMDKGVSTVMISYSSWNGVKMHANQDLVTGYLKDTLKFKGFVISDWEGIDRITTPAGSDYSYSVKASILAGLDMIMVPNK...
3WLN_2_k12
0
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444205
P00523
[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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GICKSSDCIKSAARLIQNMDATAEPCTDFFKYACGGWLKRNVIPETSSRYSNFDILRDELEVILKDVLQEPKTEDIVAVQKAKTLYRSCVNETAIDSRGGQPLLKLLPDVYGWPVATQNWEQTYGTSWSAEKSIAQLNSKYGKKVLINFFVGTDDKNSMNHIIHIDQPRLGLPSRDYYECTGIYKEACTAYVDFMIAVAKLIRQEEGLPIDENQISVEMNKVMELEKEIANATTKSEDRNDPMLLYNKMTLAQIQNNFSLEINGKPFSWSNFTNEIMSTVNINIPNEEDVVVYAPEYLIKLKPILTKYSPRDLQNLMSWR...
5V48_1_k12
0
-3.9
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s147
P0DTD1
[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][C@@H1][OH0][C@H1][Branch1][Ring2][CH2][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Ring1][#Branch2][OH0][H]
NC1=C2NCN([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)C2NCN1
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DVLSRMISEKAALHGLLNCLIKEFAIPEGYLRYEWPDEMKGIPPGAYFDGADWKGIPMMIGLPDQLQLFVMVDRRDTFGSQHYLSDVYLRQAGDWQCPDFEPLVARLLAACEHIAGRKNPELYEQILQSQRLVSAIVSHNGRQRADAPLQHYLQSEQGLWFGHPSHPAPKARLWPAHLGQEQWAPEFQARAALHQFEVPVDGLHIGANGLTPQQVLDGFADQQPASPGHAIICMHPVQAQLFMQDARVQQLLRDNVIRDLGQSGRVASPTASIRTWFIDDHDYFIKGSLNVRITNCVRKNAWYELESTVLIDRLFRQLLD...
2W03_2_k12
1
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78058
938795
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3HBZ_3_k12
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46926551
Q9HD40
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8HUA_1_k12
0
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Q59140
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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GETLGEKWKARLNQMSALEFYSYKKSGITEVCREEARRALKDATGGHAVSRGSAKLRWLVERGYLQPYGKVIDLGCGRGGWSYYAATIRKVQEVKGYTKGGPGHEEPMLVQSYGWNIVRLKSGVDVFHMAAEPCDTLLCDIGESSSSPEVEEARTLRVLSMVGDWLEKRPGAFCIKVLCPYTSTMMETLERLQRRYGGGLVRVPLSRNSTHEMYWVSGAKSNTIKSVSTTSQLLLGRMDGPRRPVKYEEDVNLGSGTRAV
5KQS_4_k12
0
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6503
P00746
[C@][Branch1][=Branch1][NH0][Branch1][C][H][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
NC(CO)(CO)CO
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6RA6_2_k12
0
-3.3
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8117
P14340
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7HL5_3_k12
0
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8117
A0R3D3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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MAEPLLVVGLGNPGPTYAKTRHNLGFMVADVLAGRIGSAFKVHKKSGAEVVTGRLAGTTVVLAKPRISMNESGRQVGPLAKFYSVPPQQIVVIHDELDIDFGRIRLKLGGGEGGHNGLRSVASALGTKNFHRVRIGVGRPPGRKDPAAFVLENFTSAERAEVPTIVEQAADATELLIAQGLEPAQNTVHAW
3KK0_3_k12
0
-2.6
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174
Q14145
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SEGNGPAAVHYQPASPPRDACVYSSCYCEENVWKLCEYIKNHDQYPLEECYAVFISNERKMIPIWKQQARPGDGPVIWDYHVVLLHVSSGGQSFIYDLDTVLPFPCLFDTYVEDAIKSDDDIHPQFRRKFRVICADSYLKNFASDRSHMKDSSGNWREPPPPYPCIETGDSKMNLNDFISMDPKVGWGAVYTLSEFTHRFGS
4W79_2_k12
0
-1.9
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174
P34913
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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8QN0_1_k12
0
-2.2
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221493
O28538
[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
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3HGG_1_k12
1
-8.1
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