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
444205
P11456
[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
KdTfCaDaLeVpGdEdKvGvKpEgSdEpKqEqLvAvLlLlKvRlLlTpPvLqFqQvKdSkFdEwSdTwVdGdQdSpPpDaMiYwSiYkViFaRgVhCgRdEdArGdQdHpSpSpGqAaGrLiVwQiIaQrKvSvNpGrKdEiTwVrVqGfRhFrNnEyTwQdIwFdQaGdSqNfWkIiMkLiIkYgKfGqGtDaEfYdDdNpHfClGcRrEgQhRhRmAeViVeMiIeSgCaNdRlHvTaLqAkDdNdFwNaPwVdSaEwEaRgGhKdVvQhDdCtFyYtLyFiEyMiDyShSnLsAsChSd
KTCDLVGEKGKESEKELALLKRLTPLFQKSFESTVGQSPDMYSYVFRVCREAGQHSSGAGLVQIQKSNGKETVVGRFNETQIFQGSNWIMLIYKGGDEYDNHCGREQRRAVVMISCNRHTLADNFNPVSEERGKVQDCFYLFEMDSSLACS
3CY4_2_k12
0
-4.2
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679
P00734
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
HdWaGaYcGdKpHvNrGrPlEvHnWvHcKvDvFaPvIcAsKqGpEqRfQaSdPdVaDeIaDeTpHvTqAaKaYaDdPqSpLaKwPqLkSdVwSdYqDqQqAwTkSwLwRkIwLaNaNaGlHlSwFiKkVtEfFtDpDpSvQdDaKrAtVwLiKdGgGgPvLdDdGaTiYwRhLwTgQiFkHtFkHfWaGaSpLdDqGqQaGtSdEgHyThVyDnKnKgKhYgAgAmEkLmHkLtVkHtWfNgTcKvYqGpDdAlGvKsAlSlQqQaPlDqGgLiAeViLeGmIaFgLeKhVaGdSaAaKqPvGlLcQvKvVvVlDvVcLc...
HWGYGKHNGPEHWHKDFPIAKGERQSPVDIDTHTAKYDPSLKPLSVSYDQATSLRILNNGHSFKVEFDDSQDKAVLKGGPLDGTYRLTQFHFHWGSLDGQGSEHTVDKKKYAAELHLVHWNTKYGDAGKASQQPDGLAVLGIFLKVGSAKPGLQKVVDVLDSIKTKGKSADFTNFDPRGLLPESLDYWTYPGSLTTPPLNECVTWIVLKEPISVSSEQVLKFRKLNFNGEGEPEELMVDNWRPAQPLKNRQIKASFK
4Q08_2_k12
0
-2
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679
P9WFK7
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFSGFRKMAFPSGKVEG...
7GND_1_k12
0
-2.7
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753
P16442
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
RdSaHdFeCqTlEvIdSaEpKvDqVaGfKhIkVhKkVyAkGaWfCfNqTdYwRdDaHdGpGqVkViFwItDfLgRdDdKpSvGgLtVaQiLeViCeDhPpSpSaKpAcYsEvKvAsLvEvVhRdSgEgFfViLkViAwKmGfKgVkRhLaRdGdApGpLqEfNdPpKvLdKsThGrKrIiEhIgVhLtErEhLmIdIgEpNdKdSd
RSHFCTEISEKDVGKIVKVAGWCNTYRDHGGVVFIDLRDKSGLVQLVCDPSSKAYEKALEVRSEFVLVAKGKVRLRGAGLENPKLKTGKIEIVLEELIIENKS
5GRO_1_k12
0
-3.6
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,0,0,0,0,0,0,1,1,1,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0]
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8117
P80025
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
SdWdEdVpGdCdGdApPpVdPdLdVqKdCdDdEpNpSdPlYfRaTdIlTqGrDaCqNqNfRvRvShPrAcLfGqAgAfNfRdAfLfAaRaWpLdPqAfEaYaEqDvGqLaAfLhPfFaGqWqTdQpRpKgTpRdNpGpFhRhVfPfLfAlRlEvVcScNvKvIfVaGaYdLdDdElEpGpVfLfDdQqNwRfSfLlLvFlMlQlWlGlQvIqVqDlHlDqLaDfFdAfPaEfTdEdLpGpSpNpEdHcSvKqTvQvCcEqEvYpCvIdQdGdDqNfCwFdPwIrMaFdPdKdNpDdPpKcLcKvTvQrGhKgCtMdPtFg...
SWEVGCGAPVPLVKCDENSPYRTITGDCNNRRSPALGAANRALARWLPAEYEDGLALPFGWTQRKTRNGFRVPLAREVSNKIVGYLDEEGVLDQNRSLLFMQWGQIVDHDLDFAPETELGSNEHSKTQCEEYCIQGDNCFPIMFPKNDPKLKTQGKCMPFFRAGFVCPTPPYQSLAREQINAVTSFLDASLVYGSEPSLASRLRNLSSPLGLMAVNQEAWDHGLAYLPFNNKKPSPCEFINTTARVPCFLAGDFRASEQILLATAHTLLLREHNRLARELKKLNPHWNGEKLYQEARKILGAFIQIITFRDYLPIVLGSE...
4GM7_2_k12
0
-3
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171548
P22629
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][C@@H1][C@H1][Branch1][O][CH2][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][H][SH0][CH2][C@H1][Ring2][Ring1][Ring1][Ring1][=N]
O=C(O)CCCC[C@@H]1SC[C@@H]2NC(=O)N[C@@H]21
AdGqIpTaGaTwWkYaNwQpLqGgSkTiFwIgVwTdAaGdAqDqGwAkLiTwGtTwYiEaSgApVdGdNpAaEdGdDiYfVtLkTiGwRtYwDdSnApPdAdTpDpGqSdGfTtAwLiGkWmTkVtAqWrKdNdNpYpRdNhAqHqSkAmTkTmWwStGfQtYwVgGdGdAdEwAtRkItNkTtQkWmLkLiTaShGdTdTdEpAvNcArWvKvSgTiLdViGdHiDiTmFiTtKnVdKyPd
AGITGTWYNQLGSTFIVTAGADGALTGTYESAVGNAEGDYVLTGRYDSAPATDGSGTALGWTVAWKNNYRNAHSATTWSGQYVGGAEARINTQWLLTSGTTEANAWKSTLVGHDTFTKVKP
2Y3F_2_k12
1
-7.5
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s51
P42061
[CH2][Branch1][S][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC=CCCCCCC(=O)OC[C@@H](O)CO
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4XNK_2_k12
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s442
O81395
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6PF8_3_k12
1
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s121
P06654
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1U70_1_k12
1
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174
Q8K419
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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5HIL_1_k12
0
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s773
P0DTC1
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NC1=C2CC=CC=C2ON1
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5RT8_1_k12
2
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444718
Q643C8
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O=C(O)[C@@H](O)Cc1ccccc1
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VSEAQARRAVADIFNSTLASSAIGAAWELGALDELRENGKLDVSDFAVRHDLHEPAVVGMFTALASVGIVRREGATVVVGPYFDEANHHRSLFHWLNQGSGELFRRMPQVLPNENRTGKFYQLDAGAISYACREISERYFDPAFWAAVDGLGYTPTTVADLGSGSGERLIQIARRFPGVRGLGVDIADGAIAMAEKEVAAKGFGDQISFVRGDARTIDQVSARGEFAEVDLLTCFMMGHDFWPRENCVQTLRKLRAAFPNVRRFLLGDATRTVGIPDRELPVFTLGFEFGHDMMGEYLPTLDEWDGVFEEGGWRCVKKHA...
4M72_2_k12
0
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64689
P00760
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5FK8_4_k12
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G5EBR3
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5PNU_1_k12
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s1035
Q8DIQ1
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C=Cc1c(C)c2cc3[nH+]c(c4c5[nH]c(cc6[nH+]c(cc1[nH]2)C(C)=C6CC)c(C)c5C(=O)[C@@H]4C(=O)OC)C(CCC(=O)OCC=C(C)CCC[C@H](C)CCC[C@H](C)CCCC(C)C)=C3C
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SANLWERFCNWVTSTDNRLYVGWFGVIMIPTLLAATICFVIAFIAAPPVDIDGIREPVSGSLLYGNNIITGAVVPSSNAIGLHFYPIWEAASLDEWLYNGGPYQLIIFHFLLGASCYMGRQWELSYRLGMRPWICVAYSAPLASAFAVFLIYPIGQGSFSDGMPLGISGTFNFMIVFQAEHNILMHPFHQLGVAGVFGGALFCAMHGSLVTSSLIRETTETESANYGYKFGQEEETYNIVAAHGYFGRLIFQYASFNNSRSLHFFLAAWPVVGVWFTALGISTMAFNLNGFNFNHSVIDAKGNVINTWADIINRANLGME...
4TNK_7_k12
1
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444279
P9WK11
[CH2][Branch1][=N][CH2][CH2][CH2][N@+1][Branch1][C][CH3][Branch1][C][CH3][OH0][H][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCC[N+](C)(C)O
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7Q7G_1_k12
2
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s1090
Q99MN1
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Cc1ccccc1CN1C(=O)C2=C(CCN(Cc3ccccc3)C2)N2C=CNC21
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SLIPIVVDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGMRHSLPNSRIMIHQPSGATDIAIQAEEIMKLKKQLYNIYAKHTKQSLQVIESAMERDRYMSPMEAQEFGILDKVLVHPPSLIPIVVDIYSRLLRERIVCVMGPIDDSVASLVIAQLLFLQSESNKKPIHMYINSPGGVVTAGLAIYDTMQYILNPICTWCVGQAASMGSLLLAAGTPGMRHSLPNSRIMIHQPSATDIAIQAEEIMKLKKQLYNIYAKHTK...
6DL7_1_k12
1
-10.4
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s780
P24941
[C@@H1][Branch2][Ring1][S][NH0][Branch2][Ring1][O][CH0][=Branch1][C][=OH0][OH0][C@@][Branch1][C][CH3][Branch1][C][CH3][C@H1][CH2][CH2][C@@][Branch1][C][FH0][Branch1][C][FH0][CH2][CH2][Ring1][Branch2][H][Branch1][#Branch1][CH2][C@H1][Branch1][C][CH3][CH3][CH0][Branch2][Ring1][=Branch2][NH0][Branch1][C][H][C@H1][Branch1]...
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7M00_2_k12
1
-8.2
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379
P29274
[CH2][Branch1][Branch2][CH2][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][CH2][CH3]
CCCCCCCC(=O)O
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6WQA_1_k12
0
-2.9
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3776
P17900
[CH3][C@H1][Branch1][C][CH3][OH0][H]
CC(C)O
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2AG2_3_k12
0
-2.3
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9818005
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2O7L_1_k12
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444205
E6MVV9
[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
TdIvEcQlKqTaRpAdFqTwVfPdNfIaPfLqQqTpLfSaNdSfRlFaPgSdLrIfQdGfMkIdLfSpPpDdAqSfQqVkVfQqFdQqNtGqRwCaLfIlDlGqQrLhLaGaTlTyPdAlTfSnGvQqLaFqRkVwRkGaKwIdNaQaGqAfRfTkLgNqLtTaEaVqDvGpKhPrFdMpAaFlDvShPlAaPhVrGrFhPhDfFfGpKqCwDkWfHwMkRwIkSfKaTpPdNdNpTdSpSdGdDdPrMiRdSiVwSiVfQaTqNaVdQqGqFqVaPrHsLvGgSiItQgFtDpEdVgFhNrHdPhTtGhDmYmImGtTg...
TIEQKTRAFTVPNIPLQTLSNSRFPSLIQGMILSPDASQVVQFQNGRCLIDGQLLGTTPATSGQLFRVRGKINQGARTLNLTEVDGKPFMAFDSPAPVGFPDFGKCDWHMRISKTPNNTSSGDPMRSVSVQTNVQGFVPHLGSIQFDEVFNHPTGDYIGTIEWISQPSTPPGTDINLWEIPDYGSSLSQAANLAPPVFPPGFGEALVYFVSAFPGPNNRSAPNDVPCLLPQEYITHFVSEQAPTMGDAALLHYVDPDTNRNLGEFKLYPGGYLTCVPNGVGAGPQQLPLNGVFLFVSWVSRFYQLKPVGTA
3ASQ_4_k12
0
-2.6
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777700
P04830
[CH2][Branch1][N][CH0][=CH1][CH0][Branch1][C][FH0][=CH1][CH1][=CH1][Ring1][#Branch1][NH0][Branch1][C][H][CH2][CH0][=CH1][CH1][=CH1][OH0][Ring1][Branch1]
Fc1cccc(CNCc2ccco2)c1
SdGaFdRdKqMdAaFdPdScGvKlVqElGlCqMwVkQwVkTaCqGpTpTaTiLaNiGwLgWaLaDfDqVkVtYkCfPfRlHcVsIlCdTdSlEvDcMqLaNpPhNdYsEvDvLsLcIvRpKdSdNqHvNsFiLwViQaArGpNnVdQtLfRrVfIpGdHwSdMdQqNaCgVmLiKiLtKgVtDpTgAtNrPpKsTrPwKaYeKdFfVdRaIdQaPfGlQdTkFwSkVwLqAfCdYaNnGsSgPgSdGdViYgQiCwAtMlRfPnNlFrTwIiKqGdSdFhLdNrGrSrCfGnStVwGtFwNdIdDdYpDgCyVtShFtCh...
SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVT
5RE8_2_k12
0
-4.3
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118910252
Q8RHX2
[ClH0][CH0][=CH1][CH1][=CH0][C@][Branch2][Branch1][O][CH2][NH0][CH0][=CH0][Branch1][Branch1][OH0][CH2][Ring1][#Branch1][CH1][=CH1][CH0][=Branch1][Ring2][=CH1][Ring1][Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][S@][=Branch1][C][=OH0][=Branch1][C][=OH0][C@H1][Branch1][C][CH3][CH2][CH2][CH2][CH2][C@H1][Branch1][R...
C[C@@H]1CCCC[C@H](O)[C@@H]2CC[C@H]2CN2C[C@@]3(CCCc4cc(Cl)ccc43)COc3ccc(cc32)C(=O)NS1(=O)=O
EdDpEvLlYlRlQlSqLlEvIlIlSlRqYlLlRvEcQlAqTpGvAdKhDdTpKdPqMdGdRpSpGrAvTlSsRvKlAlLnEvTlLlRvRvVpGlDvGvVvQcRvNvHcEvTvAvFlQvGvMvLcRvKvLlDpIdKdNdEpDvDsVlKvSvLvSlRvVvMcIcHvVpFqSlDpGdVdTdNdWvGvRsIlVsTvLlIsSsFsGlAsFvVvAsKnHvLcKsTvInNvQnEnSvCcIsEsPvLsAsEsSsIsTsDcVsLcVcRvTrKcRvDvWvLcVvKvQcRvGhWsDvGsFvVsEvFvFrHdVdEdDdLdEdGd
EDELYRQSLEIISRYLREQATGAKDTKPMGRSGATSRKALETLRRVGDGVQRNHETAFQGMLRKLDIKNEDDVKSLSRVMIHVFSDGVTNWGRIVTLISFGAFVAKHLKTINQESCIEPLAESITDVLVRTKRDWLVKQRGWDGFVEFFHVEDLEG
6OQD_1_k12
1
-16.7
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s721
Q8NKW8
[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
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RSYPAIPRIYAETTLNMLLKRAKKPRVHSIDEYLKDGGYQALEKALNMSPEEIIDWVDKSTLRGRGGAGFPTGKKWKFAVQNPGPRYFICNADESEPGTFKDRIIIERDPHLLIEGIIISSYAIGANEAYIYIRGEYPAGYYILRDAIEEAKKKGFLGKNILGSGFDLEIYVARGAGAYICGEETALIESLEGKRGHPRLKPPYPVQKGLWGKPTVVNNVETIANVRFIISMGWEEYRYIGPSDYAGPKLFPVSGKVKKPGVYELPMNTTLREVIFKYAGGTLGNKKVKAVFSGALDCFSSEELDIPMDYSPLGFGGTGT...
9FE8_3_k12
0
-4.4
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971
Q9P2H3
[CH0][=Branch1][C][=OH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][OH0][H]
O=C(O)C(=O)O
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5N4A_2_k12
0
-2.5
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s164
Q4U3Q4
[CH0][Branch1][=C][OH0][CH2][C@@][Branch1][C][CH3][CH2][CH2][CH2][CH2][CH2][Ring1][#Branch1][=CH1][CH1][=CH0][Branch2][Ring1][Ring2][CH2][CH0][=CH0][Branch1][Ring1][OH0][H][NH0][Branch1][C][H][CH1][Branch1][Ring1][OH0][H][SH0][Ring1][#Branch2][CH1][=CH1][Ring2][Ring1][#Branch2]
CC1(COc2ccc(CC3=C(O)NC(O)S3)cc2)CCCCC1
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ESADLRALAKHLYDSYIKSFPLTKAKARAILTGKTTDKSPFVIYDMNSLMMGEDKIKFSKEVAIRIFQGCQFRSVEAVQEITEYAKSIPGFVNLDLNDQVTLLKYGVHEIIYTMLASLMNKDGVLISEGQGFMTREFLKSLRKPFGDFMEPKFEFAVKFNALELDDSDLAIFIAVIILSGDRPGLLNVKPIEDIQDNLLQALELQLKLNHPESSQLFAKLLQKMTDLRQIVTEHVQLLQVIKKTETDMSLHPLLQEIYKDL
6O68_1_k12
1
-7.9
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1567
D3DFG8
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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5ZKK_5_k12
0
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s731
Q970Q8
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CN(CC1=CNC2=C(N1)C(N)NC(N)N2)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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1E7W_3_k12
1
-9.1
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753
Q4D3W2
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MCLKLNLLDHVFANPFMNAAGVLCCTEEDLRCMTASSSGALVSKSCTSAPRDGNPEPRYMAFPLGSINSMGLPNLGFDFYLKYASDLHDYSKKPLFLSISGLSVEENVAMVRRLAPVAQEKGVLLELNLSCPNVPGKPQVAYDFEAMRTYLQQVSLAYGLPFGVKMPPYFDIAHFDTAAAVLNEFPLVKFVTCVNSVGNGLVIDAESESVVIKPKQGFGGLGGKYILPTALANVNAFYRRCPDKLVFGCGGVYSGEDAFLHILAGASMVQVGTALQEEGPGIFTRLEDELLEIMARKGYRTLEEFRGRVKTIMCLKLNLL...
2DJL_1_k12
0
-3.3
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s703
Q97U96
[CH0][Branch1][=C][OH0][CH1][NH0][Branch1][C][H][CH2][CH1][=CH1][NH0][Ring1][#Branch1][H][=CH1][CH1][=CH0][Branch1][=C][CH1][NH0][Branch1][C][H][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1][CH1][=CH1][Ring2][Ring1][=Branch1]
C1=CNC(Oc2ccc(C3C=CNN3)cc2)NC1
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DLRLHLLLNTSVTCNDGSPAGYYLKESRGSRRWLLFLEGGWYCFNRENCDSRYDTMRRLMSSRDWPRTRTGTGILSSQPEENPYWWNANMVFIPYCSSDVWSGASSKSEKNEYAFMGALIIQEVVRELLGRGLSGAKVLLLAGSSAGGTGVLLNVDRVAEQLEKLGYPAIQVRGLADSGWFLDNKQYRPTEAIRRGIRYWNGVVPERCRRQFQEGEEWNCFFGYKVYPTLRSPVFVVQWLFDEAQLTVDNVHLVQEGLRLYIQNLGRELRHTLKDVPASFAPACLSHEIIIRSHWTDVQVKGTSLPRALHCWDRSLHTPL...
7B86_2_k12
1
-8.2
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s972
P0CU75
[CH0][Branch2][Ring1][O][OH0][CH0][=CH0][CH2][CH0][Branch1][Ring1][OH0][CH3][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][#Branch2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#C][=CH0][Branch1][C][FH0][CH1][=CH0][Branch2][Ring2][C][NH0][Branch2][Ring1][=N][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][C][CH3][NH0][Branch...
COC1=C(OC)CC2=C(Oc3ccc(NC(=O)c4c(C)n(C)n(-c5ccccc5)c4=O)cc3F)C=CNC2=C1
EdHdCqElRpLdPdYdDdAcSvKqWfEaFdPdRpDvRqLkKdLwGdKaPwLdGfRaGaApFwGkQtVwItEwAiDwAgFdGpIlDvAvTdCiRaTiVwAiVkKiMfLtKdEpGpAhTdHvSvEsHvRsAvLvMsSsEvLvKrIvLlIvHlIlGdHdHdLlNaVaVfNhLwLsGhAwChTdKdPpGdGdPtLtMmVtIiTtEhFdCaKvFqGaNfLqSlTvYnLlRvSvKqRpNvElFeVdPqYaKaVdApPvErDvLvYnKvDpFgLdThLvElHlLlIlCvYqSlFlQsVvAlKvGqMlEvFsLcAvSvRsKvCdIfHd...
EHCERLPYDASKWEFPRDRLKLGKPLGRGAFGQVIEADAFGIDATCRTVAVKMLKEGATHSEHRALMSELKILIHIGHHLNVVNLLGACTKPGGPLMVITEFCKFGNLSTYLRSKRNEFVPYKVAPEDLYKDFLTLEHLICYSFQVAKGMEFLASRKCIHRDLAARNILLSEKNVVKICDFGLARDIYKDPDYVRKGDARLPLKWMAPETIFDRVYTIQSDVWSFGVLLWEIFSLGASPYPGVKIDEEFCRRLKEGTRMRAPDYTTPEMYQTMLDCWHGEPSQRPTFSELVEHLGNLLQANAQQDRHH
3U6J_1_k12
1
-13.2
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1486
P02945
[ClH0][CH0][=CH1][CH0][Branch1][C][ClH0][=CH1][CH1][=CH0][Ring1][#Branch1][OH0][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)COc1ccc(Cl)cc1Cl
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6D3I_1_k12
2
-6.4
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76635879
Q8DIQ1
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH1][=CH1][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OC=COCCOCCOCCO
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ARRTWLGDILRPLNSEYGKVAPGWGTTPLMAVFMGLFLVFLLIILEIYNSTLILDGVNVSWKALGMTITPSLKGFFIGLLSGAVVLGLTFAVLIAISQIDKVQRS
5V2C_2_k12
0
-2.7
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s669
Q9X2A5
[NH0][Branch1][C][H][CH1][Branch1][C][CH3][CH0][Branch1][Ring1][OH0][H][=CH0][Branch1][Ring1][CH1][=OH0][CH0][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][=CH1][Ring2][Ring1][Ring1]
CC1NC=C(COP(=O)(O)O)C(C=O)=C1O
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MYLMNTYSRFPATFVYGKGSWIYDEKGNAYLDFTSGIAVNVLGHSHPRLVEAIKDQAEKLIHCSNLFWNRPQMELAELLSKNTFGGKVFFANTGTEANEAAIKIARKYGKKKSEKKYRILSAHNSFHGRTLGSLTATGQPKYQKPFEPLVPGFEYFEFNNVEDLRRKMSEDVCAVFLEPIQGESGIVPATKEFLEEARKLCDEYDALLVFDEVQCGMGRTGKLFAYQKYGVVPDVLTTAKGLGGGVPIGAVIVNERANVLEPGDHGTTFGGNPLACRAGVTVIKELTKEGFLEEVEEKGNYLMKKLQEMKEEYDVVADVR...
2E54_2_k12
2
-6.8
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s2
Q9NUW8
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OCCN1CCN(CCS(O)(O)O)CC1
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4DKR_2_k12
0
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753
P0DOX8
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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8SGG_1_k12
0
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64960
P07207
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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7ALJ_2_k12
0
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446996
Q99683
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@H]1O
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5J4X_4_k12
2
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174
P0DOX7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7ST5_2_k12
0
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s762
P26838
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6U9C_1_k12
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679
Q02578
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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5QOH_5_k12
0
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90655273
P00591
[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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5PYK_1_k12
0
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448032
Q13526
[CH2][Branch1][=N][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH3][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
CCOCCOCCOCCOCCOCCOCCOCCO
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3OOB_2_k12
0
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785
P0A8G8
[CH1][=CH1][CH0][Branch1][Ring1][OH0][H][=CH1][CH1][=CH0][Ring1][Branch2][OH0][H]
Oc1ccc(O)cc1
AdKeVeLeVaLeYeYdSdMfYaGcHqIlEvTlMlAsRvAlVlAqEvGlAlSvKvVdDvGvAyEdVyVaVyKaRyVaPdEdTpMdPdPpQvLvFsEvKvAvGvGgKdTdQdTdAhPhVhAdTaPlQvEcLvAlDvYgDqAeIyIeFyGeTaPeTdRdFqGlNaMgSdGpQrMvRvTvFrLlDvQvTnGvGvLcWqAvSvGlAsLcYaGaKgLaAySaVyFeSySeTyGaTaGaGpGnQrEvQsThIlTvSnTvWvTvTsLcAvHsHsGnMhVdIyVdPfIqGaYcApAlQvElLvFvDdVpSpQdVdRaGaGdTdPsYrGa...
AKVLVLYYSMYGHIETMARAVAEGASKVDGAEVVVKRVPETMPPQLFEKAGGKTQTAPVATPQELADYDAIIFGTPTRFGNMSGQMRTFLDQTGGLWASGALYGKLASVFSSTGTGGGQEQTITSTWTTLAHHGMVIVPIGYAAQELFDVSQVRGGTPYGATTIAGGDGSRQPSQEELSIARYQGEYVAGLAVKLNG
3B6K_1_k12
0
-4.7
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305
P47047
[N@+1][Branch1][C][CH3][Branch1][C][CH3][Branch1][C][CH3][CH2][CH2][OH0][H]
C[N+](C)(C)CCO
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4CNL_1_k12
0
-3.1
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447053
Q4U3Q4
[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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5K6W_3_k12
0
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s600
Q9MA74
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KTRVLVVGATGYIGKRIVRACLAEGHETYVLQRPEIGLEIEKVQLFLSFKKLGARIVEGSFSDHQSLVSAVKLVDVVVSAMSGVHFRSHNILVQLKLVEAIKEAGNVKRFLPSEFGMDPPRMGHALPPGRETFDQKMEVRQAIEAAGIPYTYVVGACFAAYFAGNLSQMVTLLPPKEKVNIYGDGNVKVVFADEDDIAKYTAKTLNDPRTLNKTVNIRPPDNVLTQLELVQIWEKLTGKELEKTNIAAQDFLANIEQMEIPHQAGIGHFYHIFYEGCLTDHEVGEDEEASSLYPDVKYKRMDDYLRMFL
7CSB_1_k12
1
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s227
P14639
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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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4R1M_1_k12
1
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s660
P68370
[CH0][Branch1][Ring1][CH1][=OH0][=CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][=Branch1][C][=OH0][CH1][Branch1][C][CH3][CH0][=CH0][Ring1][=N][NH0][Branch1][C][H][CH0][=CH0][Branch1][Ring1][CH1][=OH0][CH1][=CH1][CH0][Branch1][C][CH3][=CH0][Ring1][=Branch2][OH0][Ring1][=C]
Cc1ccc(C=O)c2c1OC1=C(N2)C(C=O)=C(N)C(=O)C1C
TdVpPvGvVcTvVpPvGpVd
TVPGVTVPGV
7X6R_1_k12
0
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753
O54161
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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3UKJ_2_k12
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311
P23526
[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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1O9C_1_k12
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753
Q4WF29
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6GUR_2_k12
0
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s435
Q1JQC6
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2FCR_1_k12
1
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4369116
Q57912
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C[C@H](O)[C@H](O)[C@H]1CNC2=C(N1)C(=O)NC(N)N2
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6AV6_4_k12
1
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8172
A2SXS5
[CH2][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCO
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5DB0_1_k12
0
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177
O52538
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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2QKI_3_k12
0
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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5SC3_1_k12
0
-1.6
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753
P23919
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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MLKETYPYYLANAAVYANTDLEVTDKYSGKVATRVALADAKAIDAAIGAAVDATKPMRELPAYKRQAVLDHCVARFRERFDELAEALCIEAGKPINDAKGEVTRLIDTFRVASEEAVRIDGEVLNLEISARAQGYTGYTRRVPIGPCSFISPFNFPLNLAAHKVAPALAAGCPFVLKPASRTPVGALIIGEVLAETDLPKGAFSVLPAHRDGADLFTTDDRFRLLSFTGSPAVGWALKEKAGKKKVVLELGGNAAAIVDADQLDRLDYVVDRLAFGAFYQSGQSCIGVQRILAHADIYDALRDKLIAKTRSLKMGDPKDP...
5JRY_1_k12
0
-3.2
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8117
Q21IS0
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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AHADLRINSHWIIPIENTVSNILIDHCLLIKDGIILAIEPQSSCQIPATETLDLGQQVLMPGWVNAHGHAAMSLFRGLADDLPLMTWLQEHVWPAEAQHVDEHFVKQGTELAIAEMIQSGTTTFADMYFYPQQSGEAALAAGIRAVCFAPVLDFPTNYAQNADEYIRKAIECNDRFNNHPMNEQGLVQIGFGPHAPYTVSDEPLKEITMLSDQLDMPVQIHLHETDFEVSESLETFNKRPTQRLADIGFLNERVSCVHMTQVDDGDIKILQKTGASIIHCPESNLKLASGFCPIAKLSAANIPLAIGTDGAASNNDLDMF...
3LNP_2_k12
0
-2.7
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446996
Q7BQ98
[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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TPDCVTGKVEYTKYNDDDTFTVKVGDKELFTNRWNLQSLLLSAQITGMTVTIKTNACHNGGGFSEVIFR
1QNU_2_k12
0
-4.7
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[0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1,1,1,1,0,0,0,0,0,1,1,1,1,0,0,0]
447053
P06276
[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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DIIIATKNGKVRGMQLTVFGGTVTAFLGIPYAQPPLGRLRFKKPQSLTKWSDIWNATKYANSCCQNIDQSFPGFHGSEMWNPNTDLSEDCLYLNVWIPAPKPKNATVLIWIYGGGFQTGTSSLHVYDGKFLARVERVIVVSMNYRVGALGFLALPGNPEAPGNMGLFDQQLALQWVQKNIAAFGGNPKSVTLFGEAGAASVSLHLLSPGSHSLFTRAILQSGSFNAPWAVTSLYEARNRTLNLAKLTGCSRENETEIIKCLRNKDPQEILLNEAFVVPYGTPLSVNFGPTVDGDFLTDMPDILLELGQFKKTQILVGVNK...
3DJY_2_k12
0
-3.7
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s678
O95696
[SH0][CH1][Branch1][N][NH0][CH2][CH2][NH0][Branch1][C][CH3][CH2][CH2][Ring1][#Branch1][NH0][Branch1][C][H][CH0][=CH0][Ring1][=N][CH1][=CH1][CH1][=CH1][Ring1][=Branch1]
CN1CCN(C2Nc3ccccc3S2)CC1
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5Q1O_1_k12
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753
794756
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6FC3_1_k12
0
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174
Q6DHI5
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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SSDLTAFREHFAKAKHIAIITGAGVSAESGVPTFRGPGGFWRKWQAQDLATPEAFSRDPSLVWEFYHYRREVMRSKMPNPAHLAIAECEARLGQQGRSVVIITQNIDELHHRAGSKHVYEIHGSLFKTRCMSCGEVKANHKSPICPALDGKGAPDPNTKEARIPVELLPRCERKSCNGLLRPHVVWFGETLDSDILTAVERELEKCDLCLVVGTSSIVYPAAMFAPQVASRGVPVAEFNMECTPATQRFKYHFEGPCGSTLPPALE
4UTN_1_k12
0
-2.6
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7478
P29473
[CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH1][Ring1][N]
COc1ccc(C(=O)O)cc1
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2QUE_1_k12
2
-5.4
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s1063
G9FRD7
[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][CH2][C@@][Branch1][C][CH3][C@H1][Ring1][=Branch2][CH2][CH2][C@@H1][Ring1][=Branch1][C@H1][Branch1][C][CH3][CH2][CH2][CH0][Branch2][Ring1][C][NH0][Branch1][C...
C[C@H](CCC(=O)NCCS(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]3CC[C@]12C
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MKRLEGKVAIVTSSTRGIGRASAEALAKEGALVYLAARSEELANEVIADIKKQGGVAKFVYFNAREEETYTSMVEKVAEAEGRIDILVNNYGGTNVNLDKNLTAGDTDEFFRILKDNVQSVYLPAKAAIPHMEKVGGGSIVNISTIGSVVPDISRIAYCVSKSAINSLTQNIALQYARKNIRCNAVLPGLIGTRAALENMTDEFRDSFLGHVPLNRVGRPEDIANAVLYYASDDSGYVTGMIHEVAGGFALGTPQYSEYCP
5EPO_3_k12
1
-9.6
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174
Q9BYE9
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5PW1_1_k12
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753
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4Q3A_1_k12
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8200
P06276
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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6EMI_4_k12
0
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753
P03369
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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5ZGW_2_k12
0
-3.6
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174
Q5XIM7
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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EGIDVKKQENFSEWYSQVITKSEFLDYYDVSGCYIFRPNCWFVWESVQKFFDAEIKKLGVQNVMFPLFVTKRALETEKGFSPEVAWVTKSGNSDLQEPIALRPTSETIMYPSYAKWIQSHRDLPLKLNQWTNVVRWEFKHAVPFIRSREFYWQEGHSAFKSKEEADEEVFTILELYKRVYEELLAVPVIKGTKTENEKFAGADYTTTVETFIATNGRAVQGGTSHHLGQNFSKMFKIQFEAENKETQFAYQNSWGLSTRTLGVMIMVHGDDKGMVLPPRVAFCQVVVIPLINATLVEKTKEIYNELEKAGIRVKLDDRLE...
6UYH_1_k12
0
-2.3
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54294271
P29274
[CH2][Branch2][Ring1][C][CH2][CH2][CH2][CH0][=Branch1][C][=OH0][OH0][CH2][C@H1][Branch1][Ring1][OH0][H][CH2][OH0][H][CH2][CH2][CH2][CH1][=CH1][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCC=CCCCCCCCC(=O)OC[C@H](O)CO
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IMGSSVYITVELAIAVLAILGNVLVCWAVWLNSNLQNVTNYFVVSLAAADIAVGVLAIPFAITISTGFCAACHGCLFIACFVLVLTQSSIFSLLAIAIDRYIAIRIPLRYNGLVTGTRAKGIIAICWVLSFAIGLTPMLGWNNCGQPKSQGCGEGQVACLFEDVVPMNYMVYFNFFACVLVPLLLMLGVYLRIFLAARRQLNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNTNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRAALINMVFQMGETGVAGFTNSLRM...
8JWZ_3_k12
2
-5.7
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753
Q9NR97
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
TdLdSdLdAcGvDpFdPdKdAdTdEpEvQnWvElRvEvVlEqKvVvLvNcRvGpRpPdPpEvKrQgLdTgFsAvEvCsLqKvRvLqTwVdHaTdVlDlGgIdDtIaVtPpMdYfRdPlKvDlAfPdKpKdLlGdYdPdGlVfApPpFnTlRqGyTnTdVdRaNqGlDaMlDvAgWaDaVaReAeLeHaEfDaPqDpElKvFaTlRlKvAlIvLvEvGcLvEvRvGdVhTqSeLyLeLyReVdDePpDlAgIhAdPlEvHsLpDlEvVsLcSvDvVpLpLqElMrTyKeVyEeVyFeSyRlYaDdQlGpAsAqAlEvAsLv...
TLSLAGDFPKATEEQWEREVEKVLNRGRPPEKQLTFAECLKRLTVHTVDGIDIVPMYRPKDAPKKLGYPGVAPFTRGTTVRNGDMDAWDVRALHEDPDEKFTRKAILEGLERGVTSLLLRVDPDAIAPEHLDEVLSDVLLEMTKVEVFSRYDQGAAAEALVSVYERSDKPAKDLALNLGLDPIGFAALQGTEPDLTVLGDWVRRLAKFSPDSRAVTIDANIYHNAGAGDVAELAWALATGAEYVRALVEQGFTATEAFDTINFRVTATHDQFLTIARLRALREAWARIGEVFGVDEDKRGARQNAITSWRELTREDPYVN...
4REQ_2_k12
0
-3.9
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753
P04629
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6SAV_1_k12
0
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s222
P12314
[C@@H1][Branch2][Ring1][Ring2][NH0][CH2][CH0][Branch1][#Branch2][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=OH0][=CH1][CH1][=CH1][Ring1][O][C@H1][Branch1][Ring1][OH0][H][C@H1][Branch1][Ring1][OH0][H][C@@H1][Branch1][Ring2][CH2][OH0][H][OH0][Ring2][Ring1][#Branch1]
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2QT0_1_k12
1
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75988997
Q55445
[CH1][Branch1][=Branch1][OH0][CH2][CH2][OH0][H][=CH1][OH0][CH2][CH2][OH0][H]
OCCOC=COCCO
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4FOF_1_k12
0
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1833
A2Y5T7
[NH0][Branch1][C][H][CH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][CH3][CH1][=CH0][Ring1][Branch2][CH0][Branch1][Branch2][CH2][CH2][NH0][Branch1][C][H][H][=CH1][Ring1][P]
COc1ccc2[nH]cc(CCN)c2c1
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EELVLLERTLEQIIFSSAGDVNVYDLQALCDKVGWPRRPLTKIAASLRNSYLVATLHSVTKQLIGMARATSDHAFNATIWDVLVDPSYQGQGLGKALMEKVIRTLLQRDISNITLFADNKVVDFYKNLGFEADPQGIKGMFWYPRFPLPEELVLLERTLEQIIFSSAGDVNVYDLQALCDKVGWPRRPLTKIAASLRNSYLVATLHSVTKQLIGMARATSDHAFNATIWDVLVDPSYQGQGLGKALMEKVIRTLLQRDISNITLFADNKVVDFYKNLGFEADPQGIKGMFWYPRF
7DAK_1_k12
2
-5.4
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445395
P77258
[NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][CH0][=CH0][Ring1][#Branch2][NH0][Branch2][Ring1][=N][CH2][C@@H1][Branch2][Ring1][=Branch1][C@@H1][Branch1][P][C@@H1][Branch1][N][CH2][OH0][P@@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][H][OH0][H][OH0][H][CH0][=CH1][CH0][Bra...
Cc1cc2c(cc1C)N(C[C@H](O)[C@H](O)[C@H](O)COP(=O)(O)O)c1[nH]c(=O)[nH]c(=O)c1N2
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1H62_1_k12
1
-10.3
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8117
P00163
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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PFTADKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTGAGISTASGIPDFRGPHGVWTMEERGLAPKFDTTFESARPTQTHMALVQLERVGLLRFLVSQNVDGLHVRSGFPRDKLAELHGNMFVEECAKCKTQYVRDTVVGTMGLKATGRLCTVACRGELRDTILDWEDSLPDRDLALADEASRNADLSITLGTSLQIRPSGNLPLATKRRGGRLVIVNLQPTKHDRHADLRIHGYVDEVMTRLMKHLGLEIPAWDGPRVLERALPPLPRPPTPKLEKGKCGLPEIFDPPEELERKVWELARLVWQSSSVVFHTG...
8AKF_2_k12
0
-3.1
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s118
A9CH39
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CC1=C(C)N(C[C@H](O)[C@H](O)[C@H](O)CO)c2[nH]c(=O)[nH]c(=O)c2N1
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8A1H_2_k12
1
-9.8
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s101
Q9WY16
[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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6HV6_2_k12
2
-5.4
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174
Q31U29
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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Q4WW81
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174
P28720
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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5I03_3_k12
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753
Q9I163
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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6D0P_5_k12
0
-2.4
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174
P02945
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6EMF_1_k12
0
-2.2
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125132
Q64605
[CH2][Branch2][Ring1][Ring2][CH2][NH0][Branch1][C][H][C@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H][CH2][NH0][Branch1][C][H][C@@][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCC(CO)(CO)NCCCNC(CO)(CO)CO
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EEPPRFIKEPKDQIGVSGGVASFVCQATGDPKPRVTWNSQRFETIEFDESAGAVLRIQPLRTPRDENVYECVAQNSVGEITVHAKLTVLREDQLPSGFPNIDMGPQLKVVERTRTATMLCAASGNPDPEITWFKDFLPVDPSASNGRIKQLRSGALQIESSEETDQGKYECVATNSAGVRYSSPANLYVRVQNVAPRFSILPMSHEIMPGGNVNITCVAVGSPMPYVKWMQGAEDLTPEDDMPVGRNVLELTDVKDSANYTCVAMSSLGVIEAVAQIT
2YD9_1_k12
0
-4.4
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753
Q5R651
[C@@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
HdRvAlLlDvVlAlTlEvLlAlKvTvFlRlVvTcVqRlEvRvElRvAvGfGeTaPpKvAvEsRlDvAsIvRlRvSsGlLvLlTqLqLcIpScKvEvRlGvGhLnGvEhSaWlPlTsVqYlEsAsIlAlEsInAlSlArDhAlSlLvGsHvLqFsGlYvHsFvSlNlFvAlYlVlDvLlFfAaSdPpEvQlKcAsRpWpYsPnQvAcVnRvEvRsWfFrLeGwNeAfSeSfEaNdNdApHdVgLvDdWaRdVfTeAwTePaLdPpDqGrSkYtEwItNfGdTkKgAfFqCtSfGpSlApDpAgDqRwLyLwVyFwAhVwTy...
HRALDVATELAKTFRVTVRERERAGGTPKAERDAIRRSGLLTLLISKERGGLGESWPTVYEAIAEIASADASLGHLFGYHFSNFAYVDLFASPEQKARWYPQAVRERWFLGNASSENNAHVLDWRVTATPLPDGSYEINGTKAFCSGSADADRLLVFAVTSRDPNGDGRIVAALIPSDRAGVQVNGDWDSLGMRQTDSGSVTFSGVVVYPDELLGTPGQVTDAFASGSKPSLWTPITQLIFTHLYLGIARGALEEAAHYSRSHSRPFTLAGVEKATEDPYVLAIYGEFAAQLQVAEAGAREVALRVQELWERNHVTPEQR...
5XDG_3_k12
0
-3.5
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8200
P17050
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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GLLDGKRILVTGIITDSSIAFHIAKVAQEAGAQLVLTGFDRLRLIQRIVDRLPEKAPLIELDVQNEEHLNTLAQRVTAEIGEGNKLDGVVHSIGFMPQTGMGINPFFDAPYEDVSKGIHISAYSYASLAKALLPIMNPGGSIVGMDFDPSRAMPAYNWMTVAKSALESVNRFVAREAGPHGVRSNLVAAGPIRTLAMAGIVGGVLGDQAAEQIRLLEEGWDQRAPIGWNMKDPTPVAKTVCALLSDWLPATTGTIIYADGGASTQLL
6Q1Y_2_k12
0
-3.1
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3SG9_1_k12
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5GM7_2_k12
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Q6P988
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7BMB_1_k12
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176
O14514
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2VJ8_1_k12
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s657
P29473
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CC1=CC(C[C@@H]2CNC[C@@H]2OCCNC[C@H](F)c2cccc(F)c2)NC(N)=C1
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3PNH_3_k12
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135903606
Q9RTP8
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2VB8_1_k12
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176
Q95M18
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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4U91_2_k12
0
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