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
3776
Q7Z3B1
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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GRRLLRLEVRNAQTPIERKPPWIKTRARIGPEYTELKNLVRREGLHTVCEEAGCPNIFECWEDREATFLIGGDQCTRRCDFCQIDTGKPAELDRDEPRRVADSVRTMGLRYATVTGVARDDLPDGGAWLYAATVRAIKELNPSTGVELLIPDFNGEPTRLAEVFESGPEVLAHNVETVPRIFKRIRPAFTYRRSLGVLTAARDAGLVTKSNLILGLGETSDEVRTALGDLRDAGCDIVTITQYLRPSARHHPVERWVKPEEFVQFARFAEGLGFAGVLAGPLVRSSYRAGRLYEQARNSR
5EXK_3_k12
0
-2.1
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311
Q8E9K5
[C@@][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)CC(O)(CC(=O)O)C(=O)O
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6J4D_1_k12
2
-6.1
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174
P76520
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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3DZA_2_k12
0
-2
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s929
Q9SBB2
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH2][CH0][Branch2][Ring1][Branch1][NH0][Branch1][P][CH0][=Branch1][C][=OH0][CH2][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH1][Ring1][#Branch1][H][=CH0][Ring2][Ring1][Ring1][CH1][=CH1][Ring2][Ring1][O]
O=C(Cc1cccc(Cl)c1)NC1=c2ccc(C(=O)O)cc2=CNC1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCaGpTpTdTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVnIlCdTdSlEvDcMqLaNpPpNpYsEvDvLsLvIvRpKdSdNqHvNrFiLwViQgAdGpNpVdQtLwRgVfIdGdHwSdMdQqNaCrVmLiKiLtKgVtDpTgAtNrPpKsThPfKaYeKdFfVdRaIdQdPfGlQdTkFwSkVwLqAfCdYaNnGsSgPtSdGdViYgQiCwAtMqRfPnNlFrTwIiKqGdSdFhLdNpGrSrCfGqStVwGtFwNdIdDdYpDrCyViShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GME_2_k12
1
-7.4
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444655
P00760
[CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
NC(=[NH2+])c1ccccc1
IdVaGqGfYaTfCpGdAqNlTpVqPqYqQwVkSfLkNdSqGpYhHgFaCeGiGwSgLaIaNfSqQwWkViVkSfAfAqHvCpYdKdSpGrItQwViRwLgGrEdDfNqIqNvVdVcEpGdNrEiQdFiIfStAfSpKdSkIaVqHpPpSpYqNdSvEvTqYrNdNsDgImMmLmItKtLtKpSdAgAhSdLdNdSsRsVhAdSgIfSaLaPdTlSdCfAdSdAfGfTfQkCwLkIaSkGfWqGaNfThKdSlSpGdTgSdYtPdDrVgLmKtCiLdKiAkPtIwLhSdDpSvSlClKcSvAlSaSvFrIdIdTdSpNqMk...
IVGGYTCGANTVPYQVSLNSGYHFCGGSLINSQWVVSAAHCYKSGIQVRLGEDNINVVEGNEQFISASKSIVHPSYNSETYNNDIMLIKLKSAASLNSRVASISLPTSCASAGTQCLISGWGNTKSSGTSYPDVLKCLKAPILSDSSCKSASSFIITSNMFCAGYLEGGKDACQGDSGGPVVCSGKLQGIVSWGSGCAQKNKPGIYTKVCNYVSWIKQTIASN
3PLB_2_k12
2
-5.5
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5564
P96684
[ClH0][CH0][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][=C][OH0][CH0][=CH1][CH1][=CH0][Branch1][C][ClH0][CH1][=CH0][Ring1][#Branch1][ClH0][CH1][=CH1][Ring1][P]
Oc1cc(Cl)ccc1Oc1ccc(Cl)cc1Cl
HdAkFfVwSdTqLpTdRwGqDdLlSvSsIiRdWiVdCdSdRdHdAdQaPdTpCdPlGfAkQfLkCfTfVfYfYkAfSfLfNdFpRvDlIlMcLrArTnGnKvLdSdPpDvApIqPdGdKdWdTdSpQpDdSdLfLgGtMfEwFgSwGgRaDtApSvGgKfRtVkMiGfLgVdPsAgKrGrLrAtTrSmVdLmLgSgPpDlFgLiWdDgVdPdSpNpWdTdLrEqElAsArSqVfPrVpVlYqSlTqAlYcYcAqLcVcVvRpGvRvVdRaPaGaEfTeLeLeIeHeSqGcSlGdGsVnGnQvAlAnIvAlIvAcLvSvLr...
HAFVSTLTRGDLSSIRWVCSRHAQPTCPGAQLCTVYYASLNFRDIMLATGKLSPDAIPGKWTSQDSLLGMEFSGRDASGKRVMGLVPAKGLATSVLLSPDFLWDVPSNWTLEEAASVPVVYSTAYYALVVRGRVRPGETLLIHSGSGGVGQAAIAIALSLGCRVFTTVGSAEKRAYLQARFPQLDSTSFANSRSFEQHVLWHTGGKGVDLVLNSLAEEKLQASVRCLATHGRFLEIGKFDLGMAIFLKNVTFHGVLLDAFFNESSADWREVWALVQAGIRDGVVRPLKCTVFHGAQVEDAFRYMAQGKHIGKVVVQVLAE...
4W9N_1_k12
1
-8.5
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12389
B3PEE6
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6GA3_3_k12
0
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174
O00560
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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4IIY_1_k12
0
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753
P00698
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6B7U_2_k12
0
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90655273
P03366
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OS(O)(O)CCN1CCOCC1
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4Y7X_3_k12
0
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s523
P95125
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CCOC(=O)CCCOc1ccc(OC)c(CC2=C(C)C3=C(N)NC(N)NC3NC2)c1
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3NZA_1_k12
1
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s1087
Q8Y8D7
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CCN1C(C)NC2=C(N)NCNC21
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6RC1_2_k12
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8200
O32164
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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7XEK_4_k12
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753
P00730
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4RUK_5_k12
0
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s70
Q58439
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5Q0P_1_k12
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445395
P56216
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7UWT_1_k12
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81462
P24855
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OCCN(CCO)C(CO)(CO)CO
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4AWN_2_k12
0
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s574
Q9UK80
[C@@H1][Branch1][#C][CH2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH3][Branch1][=C][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][OH0][H]
CCCCC=CCCC(=O)OC[C@@H](CO)OC(=O)CCCCCCCC
SdAdLpHlWvRvAlAlGvAvAlTvVvLvLlVlIvVlLlLqAvGlSlYvLqAlVlLvAqEqRpGvApPpGpAaQdLsInTdYrPpRvAsLsWvWqSlVvEcTlAlTcTvVvGcYpGpDpLhYdPgVdTgLpWrGnRvCvVsAsVvVvVsMvVcAsGsIvTvSsFvGvLsVnTvAvAsLvAvTvWvFvVvGvRvEvQcEvRvRvGvHd
SALHWRAAGAATVLLVIVLLAGSYLAVLAERGAPGAQLITYPRALWWSVETATTVGYGDLYPVTLWGRCVAVVVMVAGITSFGLVTAALATWFVGREQERRGH
2DWD_1_k12
0
-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]
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753
A7J2C6
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
SdMdQdLpNdPpElSlAvDvLlRvAvLlAlKvHlLlYlDvSlYlIcKvSlFpPvLqTfKlAvKnAlRvAcIqLvTvGvKvTdTpDdKdShPaFqVeIdYeDaMpNvSsLlMvMvGcEvDvKpIqKpFlKvHdIdTdPdLpQvElQvSpKdEdVpAlIqRvIvFvQvGlCvQlFvRvSlVvEvAqVlQvEsIlTlEsYsAlKvSsInPpGlFlVvNvLfDdLvNvDlQnVvTlLlLsKlYlGqVrHqElIlIcYlTvMrLqAlSsLqMdNdKlDfGfVgLaIpSsEsGrQnGyFtMyTgRlEvFnLqKlSpLdRdKpPpFr...
SMQLNPESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFKHITPLQEQSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
8ATZ_1_k12
0
-3.4
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8158
Q9SV68
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC(=O)O
GdKdLkMwHwAaLwQwYaNfSaYaGdGcGfAlAvGrLtEdHiVdQiVgPdVaPdTdPeKaSqNqEkVfCkLfKqLfEfAkTaSfLdNdPlVvDqWnKvIlQrKnGvMnIpRpPpFvLpPaRpKhFpPtCaIgPtAgTfDwVtAwGgEfVtVcEgVhGhSnGnVdKdNpFdKdAgGgDfKtVkVtAfVgLaSdHsLhGhGhGtGrLlAiErFmAdVmAgTgEpKfLgTiVdKgRfPdQvElVdGdAgAhEfAlAsAlLcPfVpAqGpLlTqAlLvQvAqLcTcNpPpAvGpLfKdLlDqGaTpGgKdKeAfNeIeLeVeTe...
GKLMHALQYNSYGGGAAGLEHVQVPVPTPKSNEVCLKLEATSLNPVDWKIQKGMIRPFLPRKFPCIPATDVAGEVVEVGSGVKNFKAGDKVVAVLSHLGGGGLAEFAVATEKLTVKRPQEVGAAEAAALPVAGLTALQALTNPAGLKLDGTGKKANILVTAASGGVGHYAVQLAKLANAHVTATCGARNIEFVKSLGADEVLDYKTPEGAALKSPSGKKYDAVVHCANGIPFSVFEPNLSENGKVIDITPGPNAMWTYAVKKITMSKKQLVPLLLIPKAENLEFMVNLVKEGKVKTVIDSKHPLSKAEDAWAKSIDGHAT...
5A4D_1_k12
2
-5
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s638
O88427
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6NFE_4_k12
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445078
P9WKK7
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1INW_1_k12
2
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s572
P0DTU4
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CC(C)[C@@H]1NCC(Cl)=C(C(N)=O)N1
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5RKE_1_k12
2
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P52179
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2R15_1_k12
0
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s642
Q9H8M2
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COc1ccc(OC)c(-c2cc(C(C)=O)n3c2NCC=C3)c1
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6Y7J_1_k12
1
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4368997
Q5SI56
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NC1NC(=O)C2=C(NC[C@H](CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)N2C=O)N1
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9BPE_1_k12
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s747
P00178
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CC[C@H](C)[C@@H](NC(=O)[C@@H](O)CC(=O)NCc1ccccc1)C(=O)N1CCC[C@H]1C(=O)OCc1ccccc1
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2DCC_1_k12
1
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s718
P06276
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C[N+](C)(C)CC(=O)NNCC1=CC(CNNC(=O)C[N+](C)(C)C)NC(c2ccccc2)N1
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8AM2_3_k12
1
-8.8
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174
Q02323
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
MdKaFaIeDaIqGeIaNqLlTlDdPcMvFqRcGcIdYdRpGnVdQnKqHdQhDnDnLsQvDvVlIvGvRlAlVvEvIlGhVyKqKaFyMeIhTeGaGaNaLlQvDsSqKvDsAqLqHvLvAqQvTvNdGpMrFyFaSyTeVfGeChHaPlTlRrClGvEvFcEvKvNvNpPvDvLvYrLlKvEsLsLlNcLvAcEvNvNdKvGvKrVhVaAaIyGdEpCaGfLhDaFpDvRrLcQvFrCpPnKdDvTsQnLlKvYrFsElKvQcFlEvLsSqEqQvTvKlLhPaMhFeLyHeCdRhNpSqHlAvEsFrLlDvIsTcKvRv...
MKFIDIGINLTDPMFRGIYRGVQKHQDDLQDVIGRAVEIGVKKFMITGGNLQDSKDALHLAQTNGMFFSTVGCHPTRCGEFEKNNPDLYLKELLNLAENNKGKVVAIGECGLDFDRLQFCPKDTQLKYFEKQFELSEQTKLPMFLHCRNSHAEFLDITKRNRDRCVGGVVHSFDGTKEAAAALIDLDLYIGFNGCSLKTEANLEVLKSIPSEKLMIETDAPWCGVKSTHAGSKYIRTAFPTKKKWESGHCLKDRNEPCHIIQILEIMSAVRDEDPLELANTLYNNTIKVFFPV
2XIO_1_k12
0
-2.7
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s17
P29474
[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
EdTdLkVfRaPfKdPvEvLlLvKvLqLlKvSvVpGpAdQdKdDrTiYdTdMvKvEsVsLvFvYsLvGvQvYsIcMvTvKvRvLqYaDdEpKpQhQrHqIkVgYaCdSpNpDhLvLlGcDvLqFqGvVdPrSiFdSgVpKvEpHvRvKsIvYvTvMsIvYvRvNrLtVdVd
ETLVRPKPELLKLLKSVGAQKDTYTMKEVLFYLGQYIMTKRLYDEKQQHIVYCSNDLLGDLFGVPSFSVKEHRKIYTMIYRNLVV
6T2D_2_k12
0
-3.4
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,0,0,0,0]
[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,1,1,0,0,1,0,0,0]
14257
P29274
[CH2][Branch1][=Branch1][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCC
GdApPdPvIvMvGvSlSvVvYlIlTvVlElLlAvIlAlVvLlAlIqLvGlNlVvLlVlCvWvAlVcWvLvNdSvNvLcQvNdVlTlNcYvFlVvVnSqLlAsAvAlDsInAcVcGsVvLqAlIsPvFlAvIsTvIlSvTvGlFaCkAdAqClHlGvClLlFcIsAlCqFvVnLqVlLsTlQlSlSnIlFlSsLlLlAvInAlIvDlRlYlIcAcIlRpIpPvLvRcYsNpGvLvVdTdGpTvRvAsKvGvIsIsAvIvCsWsVvLvSsFcAcIlGsLsTvPlMsLvGpWqNwNqClGvQpPaKdEvGvKqNcHvSvQnGv...
GAPPIMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKEGKNHSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLERARSTLQKEVHAAKSLAIIVGLFALCWLPLHIINCFTFFCPDCSHAPLWLMYLAIVLSHTNSVVNPFIYAYRIREFRQTFRKIIRSHVADLEDNWETLNDNLKVIEKAD...
6LPJ_7_k12
0
-4.3
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174
Q9LEU8
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
EdMdEdLdKdLpIpKvIfDdTfSqHwYkFkEwKfKaPdGdLdGaEdRwVdDqYaApGnRdCiFdYgNhKrFiQdRiVdNrAhMgLpTdSpSvLnIvQvKcHlLlKvRpEvItEwIiAwHtNaLqIaLdRpNvDrKwVgEqNwIkVkFkDwYaNdGdRqNaPlEvRvFvYvHvKlAlQcLvLlLqRvEvEvGpFqMfNwFwTwAwYfNdTdKdTdPhGrHiLiHiLiYtVgHrKdGgHiTgEhLnGvEvGsEqRvLvVvKvTvLsSqMvKvLsAcQvGpLdPpKdErWiKdViFpPpShNsEpWdPdKsEvFvNrIiLdAt...
EMELKLIKIDTSHYFEKKPGLGERVDYAGRCFYNKFQRVNAMLTSSLIQKHLKREIEIAHNLILRNDKVENIVFDYNGRNPERFYHKAQLLLREEGFMNFTAYNTKTPGHLHLYVHKGHTELGEGERLVKTLSMKLAQGLPKEWKVFPSNEWPKEFNILALPYEVFAKERGSSWAK
2ATZ_1_k12
0
-2
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856977
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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3RQA_1_k12
0
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s306
P68136
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5L58_2_k12
1
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753
P31224
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdMdIdDpIlDvSvLqIlDvKqLlLlNvAvGlFlSqGlKdRdTdKlNaVdCsLdKdNlTvEnIlElLnIlClAvSlAlRlEvIlFlLqSvQdPfSlLeLaEeLdAePdPfVaKkVeVfGeDaVaHaGqQvYsHlDlLvIvRvIcFcSvKvCvGhFpPpPpKvThNaYyLeFyLqGeDnYqVhNfRlGyKdQgSsLpEsTrIvLsLnLlLsCsYrKcInKvYcPvErNrFhFaLyLaRyGaNpHcElCaAdNvVnTcRvVpYgGpFnYcDvEsCcKcRrRrCpNrInKvTsWvKvLsFsIsDlTsFsNlTsLgPrIaAwAy...
HMIDIDSLIDKLLNAGFSGKRTKNVCLKNTEIELICASAREIFLSQPSLLELAPPVKVVGDVHGQYHDLIRIFSKCGFPPKTNYLFLGDYVNRGKQSLETILLLLCYKIKYPENFFLLRGNHECANVTRVYGFYDECKRRCNIKTWKLFIDTFNTLPIAAIVAGKIFCVHGGLSPVLNSMDEIRNIARPTDVPDFGLLNDLLWSDPADTINEWEDNERGVSYVFSKVAINKFLSKFNFDLVCRAHMVVEDGYEFFNDRTLVTVFSAPNYCGEFDNWGAVMGVSEDLLCSFELLDPLDSAALKQVMKKEKQDIDSLIDKLL...
5JPE_2_k12
0
-4
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753
Q9R4E4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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APTLISLLEVIEPEVLYSGYDSTLPDTSTRLMSTLNRLGGRQVVSAVKWAKALPGFRNLHLDDQMTLLQYSWMSLMAFSLGWRSYKQSNGNMLCFAPDLVINEERMQLPYMYDQCQQMLKISSEFVRLQVSYDEYLCMKVLLLLSTVPKDGLKSQAVFDEIRMTYIKELGKAIVKREGNSSQNWQRFYQLTKLLDSMHEMVGGLLQFCFYTFVNKSLSVEFPEMLAEIISNQLPKFKAGSVKPLLFHQK
6W9K_1_k12
0
-3.6
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753
Q8U0A4
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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PISVLVLFDVGGRGDLSFNDMAALGADRAAEELGVDVVFQTPQSLAVMESVLDAASRSGEYDLIVLVGFLWQEPLEKVAPRYPEQKYALIDAATRERYDNVASYLFREQEVASLVGIIAADIANNISKATGEEAKAGAVAGMDIPPLWRFHIGYLYGVQYYNQAMGTDVEMVWTYTGRFDDPTLGKTTAEQMLQQGVRVFYGVAGLTHVGMFNAVKEAAARGVIAFSIGQDASQEWYDPQTIIISGLKRVDVAVYTAIKDVVEGRFRGGIVSLGLKEGGLGLSDEEIIRYFAEIAAETGQLPEGLTPEKVVEIVMSQREK...
4PEV_2_k12
0
-2.7
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P11838
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4QJM_1_k12
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4RHS_2_k12
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P0DOX7
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5WOU_2_k12
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P35270
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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HENLYFQGMEGGLGRAVCLLTGASRGFGRTLAPLLASLLSPGSVLVLSARNDEALRQLEAELGAEGLRVVRVPADLGAEAGLQQLLGALRELPRPKGLQRLLLINNAGSLGDVSKGFVDLSDSTQVNNYWALNLTSMLCLTSSVLKAFPDSPGLNRTVVNISSLCALQPFKGWALYCAGKAARDMLFQVLALEEPNVRVLNYAPGPLDTDMQQLARETSVDPDMRKGLQELKAKGKLVDCKVSAQKLLSLLEKDEFKSGAHVDFYD
6I6V_2_k12
0
-2.8
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444205
P00734
[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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3E6P_1_k12
0
-3.1
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s440
P16083
[P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][Branch2][Branch1][N][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][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@@H](N3CNC4=C(N)NCNC43)[C@H](O)[C@@H]1O)c1[nH]c(=O)[nH]c(=O)c1N2
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AGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKKVREADLVIFQFPLYWFSVPAILKGWMDRVLCQGFAFDIPGFYDSGLLQGKLALLSVTTGGTAEMYTKTGVNGDSRYFLWPLQHGTLHFCGFKVLAPQISFAPEIASEEERKGMVAAWSQRLQTIWKEEPIPCTAHWHFGQAGKKVLIVYAHQEPKSFNGSLKNVAVDELSRQGCTVTVSDLYAMNFEPRATDKDITGTLSNPEVFNYGVETHEAYKQRSLASDITDEQKK...
3UXH_2_k12
1
-12.4
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3776
P49773
[CH3][C@@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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4PML_5_k12
0
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s501
P56581
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O[C@H]1C[C@H](O)[C@@H](COP(O)O)O1
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4Z7Z_1_k12
2
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176
P29476
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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6NH0_2_k12
0
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s111
Q6J8F6
[CH2][Branch1][O][CH2][CH2][NH0][CH2][CH2][OH0][CH2][CH2][Ring1][=Branch1][S@@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
OS(O)(O)CCCN1CCOCC1
DdQdIdCdIdGdYdHdAfNdNpSfTqEdQfVdDqTdIpMvEdKgNgVfTtVfTrHdAwQdDfIqLaEdKeTdHfNpGqKfLdCaDaLaDvGpVfKaPaLaIeLqRqDlCeSdVpAqGcWlLqLlGaNqPlMvCrDvEvFnIpNaVdPdEfWhSfYaIyVeEdKaApNhPrVpNrDhLaClYfPaGaDeFeNpDpYvEvEvLvKqHvLvLcSqRfIfNgHdFkEdKkIdQfIfIaPaKqSvSpWpSpSqHwEdAfSpLpGqVfSdSpAsCrPdYhQpGnKdStSdFhFrRpNfVwVtWaLtIfKgKdNpSqTaYqPdTkId...
DQICIGYHANNSTEQVDTIMEKNVTVTHAQDILEKTHNGKLCDLDGVKPLILRDCSVAGWLLGNPMCDEFINVPEWSYIVEKANPVNDLCYPGDFNDYEELKHLLSRINHFEKIQIIPKSSWSSHEASLGVSSACPYQGKSSFFRNVVWLIKKNSTYPTIKRSYNNTNQEDLLVLWGIHHPNDAAEQTKLYRNPTTYISVGTSTLNQRLVPRIATRSKVNGQNGRMEFFWTILKPNDAINFESNGNFIAPEYAYKIVKKGDSTIMKSELEYGNCNTKCQTPMGAINSSMPFHNIHPLTIGECPKYVKSNRLVLATGLRNS...
4CQR_3_k12
0
-4.5
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174
Q01781
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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2ZG8_1_k12
0
-2.2
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s144
O66841
[CH3][NH0][CH1][Branch1][#Branch1][CH2][NH0][Branch1][C][CH3][H][CH1][=CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][Ring1][#C][H]
CNCC1C=C(c2ccccc2)NN1C
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AHAFWSTQPVPQTEDETEKIVFAGPMDEPKTVADIPEEPYPIASTFEWWTPNMEAADDIHAIYELLRDNYVEDDDSMFRFNYSEEFLQWALCPPNYIPDWHVAVRRKADKKLLAFIAGVPVTLRMGTPKYMKVKAQEKGEGEEAAKYDEPRHICEINFLCVHKQLREKRLAPILIKEATRRVNRTNVWQAVYTAGVLLPTPYASGQYFHRSLNPEKLVEIRFSGIPAQYQKFQNPMAMLKRNYQLPSAPKNSGLREMKPSDVPQVRRILMNYLDSFDVGPVFSDAEISHYLLPRDGVVFTYVVENDKKVTDFFSFYRIPS...
4UCM_1_k12
2
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s607
P43432
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CC1NC2=C(N[C@@H](C3=CC(N)NC(N)=C3)C=C2)N1CCOC1C=CC=C(Br)N1
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7AKB_1_k12
1
-9.3
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174
Q5R7H1
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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PWFFGKIPRAKAEEMLSKQRHDGAFLIRESESAPGDFSLSVKFGNDVQHFKVLRDGAGKYFLWVVKFNSLNELVDYHRSTSVSRNQQIFLRDIE
7MPH_1_k12
0
-2.2
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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
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NSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIFHNHKEFYREDKFTRLGIQVQDIFEKNFRNIFAIQETSENSNICEVCNKWGRLFCCDTCPRSFHEHCHIPSVEANKNPWSCIFCRIKTIQERCPESQSGHQESEVLMRQMLPEEQLKCEFLLLKVYCDSKSCFFASEPYYNREGSQGPQKPMWLNKVKTSLNEQMYTRVEGFVQDMRLIF...
5PZB_1_k12
0
-4.5
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s679
Q739M9
[CH3][CH1][CH0][Branch2][Ring1][Ring1][C@H1][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][CH0][=Branch1][C][=OH0][OH0][Ring1][#Branch2][=CH0][Branch1][Ring1][OH0][H][NH0][Branch2][Ring1][Ring2][C@@H1][NH0][Branch1][C][H][CH0][=CH0][Branch1][#Branch1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][NH0][R...
CC1NN(C2Nc3ccccc3N2)C(O)=C1[C@@H]1OC(=O)c2ccccc21
KdLlKvKvVlLvDvKqLfRqLeKdRpKvDqIvSvElAvAvEvTvVvNvKvVlVvEvRqLlLlRvRlMcQcKdRpElShElFlKnGpVwEdQkLdNwTfGdScYvYlElHvVlKhItSnAgPqNaEeFtDeViMeFrKeLdEaVdPeRaIwEdLwQdEdYpYpEpTqGqAwFkYtLwViKfFgKdRdIdPpRvGdNhPsLqSpHvFqLdEdGpEgVtLrSfAlTqKsMvLlSvKvFvRlKvIsIsKqEvEsVvKvEvIdKdDpIfDdVkShVfEdKdEdKdPaGqSdPlAfVgTkLmLwIgRcNsPpEdEtIhSiVyDtIy...
KLKKVLDKLRLKRKDISEAAETVNKVVERLLRRMQKRESEFKGVEQLNTGSYYEHVKISAPNEFDVMFKLEVPRIELQEYYETGAFYLVKFKRIPRGNPLSHFLEGEVLSATKMLSKFRKIIKEEVKEIKDIDVSVEKEKPGSPAVTLLIRNPEEISVDIILALESKGSWPISTKEGLPIQGWLGTKVRTNLRREPFYLVPKNAKDGNSFQGETWRLSFSHTEKYILNNHGIEKTCCESSGAKCCRKECLKLMKYLLEQLKKEFQELDAFCSYHVKTAIFHMWTQDPQDSQWDPRNLSSCFDKLLAFFLECLRTEKLDHY...
5XZB_1_k12
1
-9.1
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753
P21731
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
PdCqFfRfPdTdNpIqTdLlEvEnRlRlLvIvAqSdPlWpFvAlAvSvFlClVcVlGlLlAvSlNlLvLvAlLvSvVvLlAvGvAvRdRfSfSlFlLsTlFlLlCnGlLlVsLvTlDlFnLvGlLsLvVvTlGsTvIlVlVsSvQcHsAvAvLsFlEqWvHvAvVvDpPqGfCcRvLsCqRlFvMqGaVlVsMcIqFlFsGqLqSlPlLlLlLsGlAlAvMsAlSvEsRlYlLcGcIlTlRaPdFvSdRtPpAtVpAvSsQsRvRvAsWvAvTvVsGvLvVsWnAvAvAsLsAvLlGsLcLvPcLvLvGvVqGfRhYwTh...
PCFRPTNITLEERRLIASPWFAASFCVVGLASNLLALSVLAGARRSSFLTFLCGLVLTDFLGLLVTGTIVVSQHAALFEWHAVDPGCRLCRFMGVVMIFFGLSPLLLGAAMASERYLGITRPFSRPAVASQRRAWATVGLVWAAALALGLLPLLGVGRYTVQYPGSWCFLTLGAESGDVAFGLLFSMLGGLSVGLSFLLNTVSVATLCHVYHGRDSEVEMMAQALGIMVVASVCWLPLLVFIAQTVLRNPPAMSPAGQLSRTTEKELLIYLRVATWNQILDPWVYILFRRAVLRRLQPRLPADLEDNWETLNDNLKVIEK...
6IIV_1_k12
0
-4.2
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446875
P00798
[CH2][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][N]
O[C@H]1[C@H](O)COC[C@@H]1O
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1PPK_2_k12
0
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174
Q8I5R7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5RZ1_1_k12
0
-2.1
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31275
Q9Y253
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
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5ETE_1_k12
0
-2.8
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174
P39900
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
PdVaWpRpKdHqYeIfTeYeReIeNpNdYdTqPpDlMdNpRvEvDlVvDvYvAlIlRvKvAlFvQvVqWlSvNvVlTfPvLhKhFySdKyIdNhTdGdMdAgDqIeLyVeVeFeAdRaGaAdHdGpDdDpHpAgFdDdGaKpGdGdIdLqAwHaAaFaGaPgGdSpGdIrGqGlDyAiHyFgDyEsDsEwFnWeTdTcHaSdGpGtTaNdLpFnLlTvAnVnHlQrInGlHrSsLrGpLdGaHaSdSpDdPpKlAaVsMrFhPpTdYdKdYgVdDpIpNvTpFdRhLhSdApDvDsIsRvGrIsQvSvLrYgGd
PVWRKHYITYRINNYTPDMNREDVDYAIRKAFQVWSNVTPLKFSKINTGMADILVVFARGAHGDDHAFDGKGGILAHAFGPGSGIGGDAHFDEDEFWTTHSGGTNLFLTAVHQIGHSLGLGHSSDPKAVMFPTYKYVDINTFRLSADDIRGIQSLYG
5I2Z_3_k12
0
-2.1
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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]
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[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
[0,1,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
s707
B0YN54
[C@@H1][Branch1][N][CH2][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring1][#C][CH0][=CH0][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][NH0][Ring1][#C][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=...
NC1=C2NNC([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)=C2NCN1
YdPaIeIqNeFdTeTlAaGvAdTaVlQvSsYlTvNvFsIlRvAvVvRlGpRlLlTfTpGpApDdVdRfHpErIaPtVeLgPdNdRpVpGpLdPdIlNvQsRqFwIyLkVyEkLySaNyHpAvErLfSiVkTiLfAiLaDgVsTlNqArYhVgVaGwYiRdAaGdNqSeAiYeFgFeHpPdDdNdQdEvDvAvEvAsIcTcHpLpFpTpDrVhQpNyRyYyTyFdApFhGhGlNdYqDvRvLlEcQvLqAlGvNhLhRlEqNpIqEwLeGeNsGvPlLqEnEqAlIrSvAlLcYrYcYvSvTvGpGpThQdLrPsTsLpAs...
YPIINFTTAGATVQSYTNFIRAVRGRLTTGADVRHEIPVLPNRVGLPINQRFILVELSNHAELSVTLALDVTNAYVVGYRAGNSAYFFHPDNQEDAEAITHLFTDVQNRYTFAFGGNYDRLEQLAGNLRENIELGNGPLEEAISALYYYSTGGTQLPTLARSFIICIQMISEAARFQYIEGEMRTRIRYNRRSAPDPSVITLENSWGRLSTAIQESNQGAFASPIQLQRRNGSKFSVYDVSILIPIIALMVYRCAPP
3RTI_4_k12
1
-7.4
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s980
P22455
[C@@H1][Branch2][Ring1][Branch1][CH2][CH2][CH2][NH0][Branch1][=C][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=N+1][Branch1][C][H][H][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...
NC(=[NH2+])NCCC[C@@H]1O[C@@H](N2CNC3=C(N)NCNC32)[C@H](O)[C@@H]1O
SdVvFlSpEvRqTaEdEpSvSlAvVvQvYvFlQvFqYlGlYdLvSvQvQvQvNqMqMcQpDqYcVlRnTpGvTqYlQlRcAlIcLqQlNqHlTvDlFqKaDqKwIeVeLeDeVaGqCcGrSlGvIsLsSvFvFsAsAvQvAsGhAhRqKaIyYeAyVeEhAaShTpMsAlQvHnAnEvVvLvVcKvSvNvNvLnTcDnRhIyVdVyIdPhGrKhVlElEpVdSdLdPdEaQaVtDqIeIyIeSyEdPqMaGaYqMlLgFcNfElRnMcLlEqSsYvLlHvAnKcKvYrLhKdPlSnGhNaMyFvPqTqIkGkDkVkHwLk...
SVFSERTEESSAVQYFQFYGYLSQQQNMMQDYVRTGTYQRAILQNHTDFKDKIVLDVGCGSGILSFFAAQAGARKIYAVEASTMAQHAEVLVKSNNLTDRIVVIPGKVEEVSLPEQVDIIISEPMGYMLFNERMLESYLHAKKYLKPSGNMFPTIGDVHLAPFTDEQLYMEQFTKANFWYQPSFHGVDLSALRGAAVDEYFRQPVVDTFDIRILMAKSVKYTVNFLEAKEGDLHRIEIPFKFHMLHSGLVHGLAFWFDVAFIGSIMTVWLSTAPTEPLTHWYQVRCLFQSPLFAKAGDTLSGTCLLIANKRQSYDISIVA...
5K8W_4_k12
1
-10.2
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5RYD_2_k12
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867
Q9FQA3
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3EYY_1_k12
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6503
Q939D2
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NC(CO)(CO)CO
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5SX6_2_k12
0
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447053
C3P8N9
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C[C@@H]1OC[C@@H](O)[C@H](O)[C@@H]1O
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1IVD_6_k12
0
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445935
P39325
[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]1O[C@@H](O)[C@H](O)[C@H]1O
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5OCP_3_k12
2
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16724
Q02899
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4GE8_3_k12
2
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s171
P35991
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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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1M6E_2_k12
1
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753
Q01781
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5JPI_2_k12
0
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s204
P02722
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DQALSFLKDFLAGGVAAAISKTAVAPIERVKLLLQVQHASKQISAEKQYKGIIDCVVRIPKEQGFLSFWRGNLANVIRYFPTQALNFAFKDKYKQIFLGGVDRHKQFWRYFAGNLASGGAAGATSLCFVYPLDFARTRLAADVGKGAAQREFTGLGNCITKIFKSDGLRGLYQGFNVSVQGIIIYRAAYFGVYDTAKGMLPDPKNVHIIVSWMIAQTVTAVAGLVSYPFDTVRRRMMMQSGRKGADIMYTGTVDCWRKIAKDEGPKAFFKGAWSNVLRGMGGAFVLVLYDEI
1OKC_2_k12
1
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s698
Q9Y233
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5SF2_1_k12
1
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51
H3ZPL1
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O=C(O)CCC(=O)C(=O)O
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3AOW_2_k12
2
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174
O32167
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7NN3_1_k12
0
-2.4
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s1050
P03951
[CH0][=CH0][Branch2][Ring1][=Branch1][CH1][=CH0][Branch1][=C][CH0][=Branch1][=Branch1][=N+1][Branch1][C][H][H][NH0][Branch1][C][H][H][CH1][=CH1][Ring1][=N][CH0][Branch2][Ring1][#Branch1][NH0][Branch2][Ring1][C][CH0][=Branch1][C][=OH0][CH0][=CH1][CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH0][Ring1][Branch2][CH3][H][=CH1...
Cc1c(O)cccc1C(=O)Nc1cccc2ccc(C(N)=[NH2+])cc12
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IVGGTASVRGEWPWQVTLHTTSPTQRHLCGGSIIGNQWILTAAHCFYGVESPKILRVYSGILNQAEIAEDTSFFGVQEIIIHDQYKMAESGYDIALLKLETTVNYADSQRPISLPSKGDRNVIYTDCWVTGWGYRKLRDKIQNTLQKAKIPLVTNEECQKRYRGHKITHKMICAGYREGGKDACKGDSGGPLSCKHNEVWHLVGITSWGEGCAQRERPGVYTNVVEYVDWILEKTQAV
1ZSJ_1_k12
1
-8.9
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176
G5EFF5
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
CC(=O)O
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8IBO_1_k12
0
-2.3
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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7QLV_1_k12
0
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s676
P29255
[C@H1][Branch2][Ring1][N][CH2][OH0][C@H1][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][Branch2][Ring1][#Branch1][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH1][=CH1][CH2][CH1][=CH1][CH2][CH1][=CH1][C...
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6HQB_5_k12
2
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226840
Q9UBC3
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CC(C)(N)CNCCO
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5NV7_1_k12
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3776
P47895
[CH3][C@H1][Branch1][C][CH3][OH0][H]
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3HMP_1_k12
0
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s579
P80385
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2YA3_2_k12
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79025
P0C7B7
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2WWU_2_k12
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146653073
Q83BJ0
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NC1NC(N)NC(O)N1
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5XKQ_3_k12
2
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8117
P45359
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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4XL2_1_k12
0
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3ONR_1_k12
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5288891
729958
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7DNP_1_k12
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753
O75874
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7PJN_3_k12
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[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
KdIdDdElHvTvIlGvHqVaFcHqAqMqGvVpVdHdSdKsKvDcRsKvSvLqGvKvNqIkKdVkFfYfFfSaEdEdDpGlHdFtQdTtIdPdSdKnEvNnAgKqLkImVwYiFaYhDpNqVkYiAkGiEkAgPwIfSqIaSpGnKwEtAkFmIkFiVwGiIaThPnDvFrKfKfIiIaNfSmNdLiHdGtAdKdSdDpLcIsGvTvFrKhDgLfNtIdKdNpSlKaLtEpIdTdVdDdEpNpNpSpDrAnKvTrFvLrEvSvVsNsYsIhIsDsGvVcEvKvIpScPvMvLpTpNd
KIDEHTIGHVFHAMGVVHSKKDRKSLGKNIKVFYFSEEDGHFQTIPSKENAKLIVYFYDNVYAGEAPISISGKEAFIFVGITPDFKKIINSNLHGAKSDLIGTFKDLNIKNSKLEITVDENNSDAKTFLESVNYIIDGVEKISPMLTN
6R1G_2_k12
0
-2.6
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6027
Q9H930
[C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][Ring1][=C]
O[C@@H]1[C@@H](O)[C@@H](O)OC[C@H]1O
EdGaAcFlYpTvRvEfYaRaNqLqFvKvEvFlGpYdSdEpAvEvIlQvEvRvVlKvDvTlWcEcQqLaFdGnDpNpPvEfTfKhIqYkYdEaVdGdDqDfLaGiYfLgLaDqTlGqNvLqDkVgRfTlAlGrMlSlYlGqMlMlMlAcVlQlMvDvRnKvDsIsFnDrRrIsWvNvWlTqMvKvNqMfYaMaTcEdGdVqHpAhGlYaFgAqWgSiCgQhPpDvGrThKgNpSgWnGfPhAfPlDlGsElElYsFnAlLqAsLlFvFsAcScHlRpWpGnDaGdDpEdQpPpFrNrYrSlEvQsAsRqKsLsLqHvTcCq...
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1WU6_1_k12
2
-5.2
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444205
Q8A5T1
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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2B5T_1_k12
0
-4.2
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446875
Q27082
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O[C@H]1[C@H](O)COC[C@@H]1O
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5LA2_1_k12
2
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753
O53512
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5CKV_3_k12
0
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444205
P21675
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CC(=O)N[C@H]1CO[C@H](CO)[C@@H](O)[C@@H]1O
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4U2P_2_k12
0
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444205
P0A2K1
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2H26_5_k12
0
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s689
Q2SWM4
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NC1NC(=O)C2=C(N1)N([C@@H]1O[C@@H](CO[P@](=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]1O)CN2
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5IN5_2_k12
1
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8117
Q5R7D3
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7RL8_1_k12
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90655273
Q08638
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OS(O)(O)CCN1CCOCC1
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6CI2_1_k12
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40677
Q9UBW5
[CH3][S@][Branch1][Ring1][OH0][H][Branch1][Ring1][OH0][H][OH0][H]
CS(O)(O)O
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4AVM_1_k12
0
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6503
P9WNN9
[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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SAKDFSGAELYTLEEVQYGKFEARMKMAAASGTVSSMILYQNGSEIADGRPWVEVDIEVLGKNPGSFQSNIITGKAGAQKTSEKHHAVSPAADQAFHTYGLEWTPNYVRWTVDGQEVRKTEGGQVSNLTGTQGLRFNLWSSESAAWVGQFDESKLPLFQFINWVKVYKYTPGQGEGGSDFTLDWTDNFDTFDGSRWGKGDWTFDGNRVDLTDKNIYSRDGMLILALTRKGQESFNGQVPRD
3HR9_1_k12
0
-3.8
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