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
135747593
P29016
[CH2][Branch2][Ring1][Ring2][OH0][CH0][=Branch1][C][=OH0][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH2][CH3]
CCCCCCCCCCCCCCCCCCCOC(=O)CCCCCCCCCCCCCC
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6CUG_2_k12
1
-8.4
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9820008
Q96RI1
[CH0][Branch1][=N][CH0][=CH1][CH0][Branch1][Ring1][OH0][CH3][=CH1][CH1][=CH1][Ring1][Branch2][=CH1][CH1][=CH0][Branch2][Ring1][=Branch2][NH0][Branch2][Ring1][Ring2][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][CH2][CH2][CH2][Ring1][=Branch2][H][CH0][Branch1][C][FH0][=CH1][Ring2]...
COc1cccc(-c2ccc(NC(=O)C3=C(C(=O)O)CCC3)c(F)c2)c1
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5Y1J_1_k12
1
-11.1
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8117
P14618
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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6UM8_2_k12
0
-2.5
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679
P11838
[OH0][=S@@][Branch1][C][CH3][CH3]
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7ZWX_3_k12
0
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8629
A0A024RXP8
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1SB9_1_k12
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s517
O34926
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7MAO_1_k12
1
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3DSB_1_k12
0
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4XJ5_1_k12
0
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s1034
Q6GI75
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4BNL_1_k12
1
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P14324
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92824
P22303
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s603
P01008
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3A4X_1_k12
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8200
O31680
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
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3CQ3_3_k12
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174
P02699
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
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7KTH_1_k12
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90207
Q9GZ28
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7Y0G_1_k12
2
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s733
P07711
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5YT2_1_k12
1
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5232593
Q8I5R7
[NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH1][=CH1][Ring1][#Branch1]
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4WI1_2_k12
0
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177
P11041
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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ADVAGTSNRDFRGREQRLYNSEQYNYNNSLNGEVSLWVYAYYSDGSVLVRNCNSQYKVGISECFKSLKEVRVGQNNDPYDEQEVNNGVYYPNGGEPTKFHSNAKPRAIQIIFSPSVNVHTIKMAKGNSVSIPKDYLQRSHPWEATGVKYRKIHVDGEIVGYSHYFELPHEYNSISLSVSGVHKNPSSYNVAAPHNIMDVFQSCDLALKFSNRYWCELELINHYISAYAYPYLDINNHKYGVPLNGRQ
4X35_1_k12
0
-1.5
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753
Q9ZFE4
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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NFPQLPPAPDDYPTFPDTSTWPVVFPELPAAPYGGPCRPPQHTSKAAAPRIPADRLPNHVAIVMDGNGRWATQRGLARTEGHKMGEAVVIDIACGAIELGIKWLSLYAFSTENWKRSPEEVRFLMGFNRDVVRRRRDTLKKLGVRIRWVGSRPRLWRSVINELAVAEEMTKSNDVITINYCVNYGGRTEITEATREIAREVAAGRLNPERITESTIARHLQRPDIPDVDLFLRTSGEQRSSNFMLWQAAYAEYIFQDKLWPDYDRRDLWAACEEYASRTRRFGSA
6IME_3_k12
0
-3.2
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126
P40032
[CH0][Branch1][Ring1][CH1][=OH0][=CH1][CH1][=CH0][Branch1][Ring1][OH0][H][CH1][=CH1][Ring1][#Branch2]
O=Cc1ccc(O)cc1
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DLTATDLARHRWLTDNSWTRPTWTVAELEAAKAGRTISVVLPALNEEETVGGVVETIRPLLGGLVDELIVLDSGSTDDTEIRAMAAGARVISREVALPEVAPQPGKGEVLWRSLAATTGDIIVFIDSDLIDPDPMFVPKLVGPLLLSEGVHLVKGFYRRPLKGGRVTELVARPLLAALRPELTCVLQPLGGEYAGTRELLMSVPFAPGYGVEIGLLVDTYDRLGLDAIAQVNLGVRAHRNRPLTDLAAMSRQVIATLFSRCGVPDSGVGLTQFFADGDGFSPRTSEVSLVDRPPMNTLRGDLTATDLARHRWLTDNSWTR...
7PHO_2_k12
2
-5.7
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1567
O34629
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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4HN3_3_k12
0
-1.7
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s715
Q9RT03
[CH0][=CH0][Branch1][#Branch2][CH1][=CH0][Branch1][C][FH0][CH1][=CH1][Ring1][#Branch1][CH0][=Branch1][C][=OH0][CH0][=CH0][Branch1][Ring2][OH0][Ring1][N][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][H][H][CH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][=CH1][Ring1][S]
NC(=O)C1=Cc2c(oc3ccc(F)cc3c2=O)NC1N
PdLaTdLpTvAnAlTlTvRlAlQvEvLlRlKvQvLlNlQvYqSlHlEcYcYfVqKvDvQhPgSdVdEdDvYvVvYnDvRvLsYlKvEvLnVvDvIsEcTvEvFpPvDvLsIdTdPlDsSrPpTvQcRlVlGaGfKaVfLdSpGaFfEdKkAaPfHdDpIlPwMdYfSdLfNaDaGdFaSdKlEvDrIlFvAvFlDqEvRvVlRcKvAlIvGvKdPfVfAkYkCkCkEdLfKaIfDqGaLwAkIkSkLwRwYaEaNqGqVaFtVdRfGiAfTtRnGpDpGgTgViGtEtNtIlTsErNlLvRsTnVqRsSqVdPgMrRgLw...
PLTLTAATTRAQELRKQLNQYSHEYYVKDQPSVEDYVYDRLYKELVDIETEFPDLITPDSPTQRVGGKVLSGFEKAPHDIPMYSLNDGFSKEDIFAFDERVRKAIGKPVAYCCELKIDGLAISLRYENGVFVRGATRGDGTVGENITENLRTVRSVPMRLTEPISVEVRGECYMPKQSFVALNEEREENGQDIFANPRNAAAGSLRQLDTKIVAKRNLNTFLYTVADFGPMKAKTQFEALEELSAIGFRTNPERQLCQSIDEVWAYIEEYHEKRSTLPYEIDGIVIKVNEFALQDELGFTVKAPRWAIAYKFP
3BA8_2_k12
1
-10.3
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s428
Q9NZJ5
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TTSYDVVVVGAGIAGLYAIHRFRSQGLTVRAFEAASGVGGVWYWNRYPGARCDVESIDYSYSFSPELEQEWNWSEKYATQPEILAYLEHVADRFDLRRDIRFDTRVTSAVLDEEGLRWTVRTDRGDEVSARFLVVAAGPLSNANTPAFDGLDRFTGDIVHTARWPHDGVDFTGKRVGVIGTGSSGIQSIPIIAEQAEQLFVFQRSANYSIPAGNVPLDDATRAEQKANYAERRRLSRESGGGSPHRPHPKSALEVSEEERRAVYEERWKLGGVLFSKAFPDQLTDPAANDTARAFWEEKIRAVVDDPAVAELLTPKDHAI...
4AOX_1_k12
1
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1135
P00918
[CH3][CH0][=CH1][NH0][Branch1][C][H][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][Ring1][=Branch2][=OH0]
Cc1c[nH]c(=O)[nH]c1=O
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4O9E_1_k12
0
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203
P16086
[C@@H1][Branch1][=C][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][H][Branch1][#Branch1][CH0][=Branch1][C][=OH0][OH0][H][NH0][Branch1][#Branch2][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][H][H]
NC(=O)NC(NC(N)=O)C(=O)O
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2YZC_1_k12
2
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3086686
Q9H8M2
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6V0X_1_k12
1
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s745
Q9UBT6
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9EML_2_k12
1
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440641
P08912
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5AK0_1_k12
1
-7.2
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529
F1RQM2
[OH0][Branch1][#Branch2][P@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][CH2][CH0][=Branch1][C][=OH0][OH0][H]
O=C(O)COP(=O)(O)O
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5EYW_1_k12
2
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679
P0DTC1
[OH0][=S@][Branch1][C][CH3][CH3]
CS(C)=O
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SGFRKMAFPSGKVEGCMVQVTCGTTTLNGLWLDDVVYCPRHVICTSEDMLNPNYEDLLIRKSNHNFLVQAGNVQLRVIGHSMQNCVLKLKVDTANPKTPKYKFVRIQPGQTFSVLACYNGSPSGVYQCAMRPNFTIKGSFLNGSCGSVGFNIDYDCVSFCYMHHMELPTGVHAGTDLEGNFYGPFVDRQTAQAAGTDTTITVNVLAWLYAAVINGDRWFLNRFTTTLNDFNLVAMKYNYEPLTQDHVDILGPLSAQTGIAVLDMCASLKELLQNGMNGRTILGSALLEDEFTPFDVVRQCSGVTFQ
7GI7_1_k12
0
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723
P32340
[CH1][=Branch1][Branch2][=CH1][CH0][=Branch1][C][=OH0][OH0][H][CH0][=Branch1][C][=OH0][OH0][H]
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1ED5_3_k12
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76737232
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8172
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5FIP_5_k12
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Q9RTP8
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8E5S_3_k12
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79025
P27598
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1B1Y_1_k12
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s100
P11086
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3KPU_1_k12
1
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s625
P07944
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3ZG0_3_k12
1
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5288834
P12864
[CH3][C@@][Branch1][C][CH3][Branch1][Ring1][OH0][H][CH2][C@H1][Branch1][C][CH3][OH0][H]
C[C@H](O)CC(C)(C)O
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7DIW_2_k12
0
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174
P82995
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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6UZM_2_k12
0
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14795191
Q6EZC3
[CH2][CH2][C@H1][Branch1][Ring1][OH0][H][CH1][=CH0][CH1][=CH1][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]3C=CC4=C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
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5C1M_1_k12
1
-9
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s722
P24670
[CH0][Branch2][Ring1][N][CH0][=CH1][CH0][=CH1][NH0][Branch1][C][H][CH1][Branch1][=Branch1][NH0][Branch1][C][CH3][H][NH0][Branch1][C][H][CH1][Ring1][O][CH1][=CH1][Ring1][#C][=CH0][Branch1][C][CH3][CH1][=CH1][CH0][Branch2][Ring1][#C][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH0][=CH1][CH0][Branch1][=Branch2][C@][Branc...
CNC1NC=C2C=C(c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)C=CC2N1
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YISRYLTDFEPIQCLGRGGFGVVFEAKNKVDDCNYAIKRIRLPNRELAREKVMREVKALAKLEHPGIVRYFNAWLEAPPKVYLYIQMQLCRKENLKDWMNGRCTIEERERSVCLHIFLQIAEAVEFLHSKGLMHRNLKPSNIFFTMDDVVKVGDFGLVKLYMSPEQIHGNSYSHKVDIFSLGLILFELLYPFSTQMERVRTLTDVRNLKFPPLFTQKYPCEYVMVQDMLSPSPMERPEAINIIENAVFEDLDFPGKT
4X7J_2_k12
1
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174
P9WPY3
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7M4E_1_k12
0
-2
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174
Q09472
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7SSK_3_k12
0
-2.5
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174
Q60737
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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9GH3_1_k12
0
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Q9BPX1
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176
P0DTC1
[CH0][=Branch1][C][=OH0][Branch1][C][CH3][OH0][H]
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6GFR_2_k12
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174
P06820
[CH2][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCCO
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7URP_1_k12
0
-2.5
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679
Q4WW81
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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3D7R_1_k12
0
-2.4
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s618
P61823
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Q54S83
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Cc1cc(C=Cc2cc(C=O)cc(N(C)C)c2)cc(C)c1O
CdPqLeMkVeKaVeLaDeApVvRvGgSaPaAqIfNfVwAkVkHwVkFwRfKqAdApDvDrTdWtEhPtFqAfSiGdKgTaShErSrGrEmLdHpGdLgTdTdEpEvErFdVdEwGgIkYmKkVmEwIiDqTvKcSvYsWqKvAvLvGvIhSaPaFdHdErHtAdEmVdViFdTtAdNdDpSvGfPaRgRhYwTyIwAyAkLyLdSdPrYySdYiSdTiTdAiVdVgThNd
CPLMVKVLDAVRGSPAINVAVHVFRKAADDTWEPFASGKTSESGELHGLTTEEEFVEGIYKVEIDTKSYWKALGISPFHEHAEVVFTANDSGPRRYTIAALLSPYSYSTTAVVTN
4L1S_1_k12
2
-5.3
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78225628
Q9HTJ1
[NH0][Branch1][C][H][Branch1][=N][CH2][CH2][S@][Branch1][C][OH1][Branch1][Ring1][OH0][H][OH0][H][C@@H1][CH2][CH2][CH2][CH2][CH2][Ring1][=Branch1]
OS(O)(O)CCNC1CCCCC1
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EHVSFHVIQIFSFVNQSWARGQGSGWLDELQTHGWDSESGTIIFLHQWSKGQFSNEELSDLELLFRFYLFGLTREIQDHASQDYSKYPFEVQVKAGCELHSGGSPEGFFQVAFNGLDLLSFQQTTWVPSPGCGSLAQSVCHLLNHQYEGVTETVYNLIRSTCPRFLLGLLDAGKMYVHRQVRPEAWLSSGPSPGPGRLQLVCHVSGFYPKPVWVMWMRGEQEQQGTQLGDILPNANGTWYLRATLDVADGEAAGLSCRVKHSSLEGQDIILYWRGSAIQRTPKIQVYSRHPAENGKSNFLNCYVSGFHPSDIEVDLLKNG...
7MXF_5_k12
2
-5.9
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445184
P02945
[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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1X0S_2_k12
0
-3.2
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s64
Q9PTN2
[C@@H1][Branch2][Ring1][=C][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][=Branch1][C][=OH0][Branch1][Ring1][OH0][H][OH0][P@][Branch1][C][OH1][=Branch1][C][=OH0][OH0][H][OH0][C@@H1][Branch2][Ring2][C][NH0][CH0][=CH0][Branch2][Ring1][Branch1][CH0][=Branch1][C][=OH0][NH0][Branch1][C][H][CH1][Branch1]...
NC1NC(=O)C2=C(N1)N([C@H]1C[C@H](O)[C@H](CO[P@@](=O)(O)O[P@](=O)(O)OP(=O)(O)O)O1)CN2
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DTMKVINDPIHGHIELHPLLVRIIDTPQFQRLRYIKQLGGGYYVFPGASHNRFEHSLGVGYLAGCLVHALGEKQPELQISERDVLCVQIAGLCRNLGHGPFSHMFDGRFIPLARPEVKWTHEQGSVMMFEHLINSNGIKPVMEQYGLIPEEDICFIKEQIVGPLELWPYKGRPENKSFLYEIVSNKRNGIDVDKWDYFARDCHHLGIQNNFDYKRFIKFARVCEVDNELRICARDKEVGNLYDMFHTHNSLHRRAYQHKVGNIIDTMITDAFLKADDYIEITGAGGKKYRISTAIDDMEAYTKLTDNIFLEILYSTDPKL...
7LU5_1_k12
1
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3771612
P0C0Y9
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NNC(=O)Cc1ccc(F)cc1
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STGSATTTPIDSLDDAYITPVQIGTPAQTLNLDFDTGSSDLWVFSSETTASEVDGQTIYTPSKSTTAKLLSGATWSISYGDGSSSSGDVYTDTVSVGGLTVTGQAVESAKKVSSSFTEDSTIDGLLGLAFSTLNTVSPTQQKTFFDNAKASLDSPVFTADLGYHAPGTYNFGFIDTTAYTGSITYTAVSTKQGFWEWTSTGYAVGSGTFKSTSIDGIADTGTTLLYLPATVVSAYWAQVSGAKSSSSVGGYVFPCSATLPSFTFGVGSARIVIPGDYIDFGPISTGSSSCFGGIQSSAGIGINIFGDVALKAAFVVFNGA...
4Y3M_5_k12
2
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17472
Q5ZID0
[OH0][Branch1][O][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCOCCOCCO
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KFRRSGRLVDLTNYLLTHPHELIPLTFFSERYESAKSSISEDLTIIKQTFEQQGIGTLLTVPGAAGGVKYIPKMKQAEAEEFVQTLGQSLANPERILPGGYVYLTDILGKPSVLSKVGKLFASVFAEREIDVVMTVATKGIPLAYAAASYLNVPVVIVRKDGSTVSINYVSGSSNRIQTMSLAKRSMKTGSNVLIIDDFMKAGGTINGMINLLDEFNANVAGIGVLVEAEGVDERLVDEYMSLLTLSTINMKEKSIEIQNGNFLRFFKDN
1O57_4_k12
0
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1567
P14735
[CH2][Branch1][Ring1][OH0][H][CH2][SH0][H]
OCCS
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MNIFEMLRIDEGLRLKIYKDTEGYYTIGIGHLLTKSPSLNAAKSELDKAIGRNCNGVITKDEAEKLFNQDVDAAVRGILRNAKLKPVYDSLDAVRRCAAINQVFQMGETGVAGFTNSLRMLQQKRWDEAAVNLAKSRWYNQTPNRAKRVITTFRTGTWDAYK
1OWY_2_k12
0
-1.7
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8200
Q53217
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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NQRVAILLHEGTTGTIGKTGLALLRYSEAPIVAVIDRNCAGQSLREITGIYRYVPIVKSVEAALEYKPQVLVIGIAPKGGIPDDYWIELKTALQAGMSLVNGLHTPLANIPDLNALLQPGQLIWDVRKEPANLDVASGAARTLPCRRVLTVGTDMAIGKMSTSLELHWAAKLRGWRSKFLATGQTGVMLEGDGVALDAVRVDFAAGAVEQMVMRYGKNYDILHIEGQGSLLHPGSTATLPLIRGSQPTQLVLVHRAGQTHNGNNPHVPIPPLPEVIRLYETVASGGGAFGTVPVVGIALNTAHLDEYAAKEAIAHTIAET...
2OBN_1_k12
0
-4
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445184
Q70KY3
[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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EPTCNTPSNRACWSDGFDINTDYEVSTPDTGVTQSYVFNLTEVDNWMGPDGVVKEKVMLINGNIMGPNIVANWGDTVEVTVINNLVTNGTSIHWHGIHQKDTNLHDGANGVTECPIPPKGGQRTYRWRARQYGTSWYHSHFSAQYGNGVVGTIQINGPASLPYDIDLGVFPITDYYYRAADDLVHFTQNNAPPFSDNVLINGTAVNPNTGEGQYANVTLTPGKRHRLRILNTSTENHFQVSLVNHTMTVIAADMVPVNAMTVDSLFLAVGQRYDVVIDASRAPDNYWFNVTFGGQAACGGSLNPHPAAIFHYAGAPGGLP...
2IH8_3_k12
0
-3.1
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444205
Q16850
[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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SGDEEFSDMLRLFDFNKQAIQRLKAEAQMSIQLINKAVNALINDQLIMKNHLRDIMGIPYCNYSKYWYLNHPKCWLVSNGSYLNETHFSDDIEQQADNMITEMLQKE
5OMI_1_k12
0
-3.6
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6503
P19582
[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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KPIFKEVSVHDPSIIETNGTFYVFGSHLASAKSNDLMQWQQLTTSVSNDNPLIPNVYEELKETFEWAQSDTLWAADVTQLADGKYYMYYNACRGDSPRSAMGVAVADNIEGPYKNKGIFLKSGMEGTSSDGTPYDATKHPNVVAPHTFFDKDGKLWMVYGSYSGGIFILEMNPKTGFPLPGQGYGKKLLGGNHSRIEGPYVLYNPDTQYYYLYLSYGGLDATGGYNIRVARSKKPDGPYYDAEGNPMLDVRGKGGTFFDDRSIEPYGVKLMGSYTFETENEKGTGYVSPGHNSAYYDEKTGRSYLIFHTRFPGRGEEHEV...
2X8S_2_k12
0
-3.2
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s407
P06276
[C@@H1][Branch1][N][CH2][OH0][P@@][=Branch1][C][=OH0][Branch1][C][OH1][OH0][H][OH0][C@@H1][Branch2][Ring1][=C][NH0][CH1][NH0][Branch1][C][H][CH2][NH0][Branch1][C][H][CH0][Branch1][=Branch1][NH0][Branch1][C][H][H][=CH0][Ring1][O][NH0][Branch1][C][H][CH2][Ring1][#C][C@H1][Branch1][Ring1][OH0][H][C@@H1][Ring2][Ring1][=N][...
NC1=C2NCN([C@@H]3O[C@@H](COP(=O)(O)O)[C@@H](O)[C@H]3O)C2NCN1
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VKLFRASEPILSVLMWGVNHTINELSNVPVPVMLMPDDFKAYSKIKVDNHLFNKENLPSRFKFKEYCPMVFRNLRERFGIDDQDYQNSVTRSAPINRFLTTYDRRFVIKTVSSEDVAEMHNILKKYHQFIVECHGNTLLPQFLGMYRLTVDGVETYMVVTRNVLSHRLTVHRKYDLKGSTREASDKEKAKDLPTFKDNDFLNEGQKLHVGEESKKNFLEKLKRDVEFLAQLKIMDYSLLVGIHDVDRAEQEEMEVEERAEDGPGEFDPSVDVYAMKSHESSPKKEVYFMAIIDILTVNPEQYSKRFNEFMSNILT
3X09_1_k12
0
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8117
Q5JDJ7
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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3Q58_2_k12
0
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753
P01902
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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2B4J_1_k12
0
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98774034
P00929
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5ZFT_1_k12
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Q8Y8D7
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7ZI3_2_k12
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Q8I5R7
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7F9T_2_k12
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8117
P39051
[OH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H]
OCCOCCO
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7VWT_1_k12
0
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s142
P62828
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4DJR_1_k12
1
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679
Q9ZLT0
[OH0][=S@][Branch1][C][CH3][CH3]
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8TBA_2_k12
0
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64960
Q04957
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OC[C@H]1OC[C@H](O)[C@@H](O)[C@@H]1O
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6UEU_4_k12
0
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97429
P00720
[CH1][=CH1][CH0][=CH0][Branch1][#Branch1][CH2][CH2][CH2][CH2][Ring1][=Branch1][NH0][Ring1][=Branch2][H]
c1cc2c([nH]1)CCCC2
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3HUA_2_k12
2
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8200
P30616
[OH0][Branch1][Branch2][CH2][CH2][OH0][CH2][CH2][OH0][H][CH2][CH2][OH0][CH2][CH2][OH0][H]
OCCOCCOCCOCCO
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5KC9_4_k12
0
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687061
P9WIL5
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O=C(O)[C@@H]1COc2ccccc2O1
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4DE5_3_k12
2
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s90
A9LNK9
[CH2][Branch2][Ring1][=Branch1][C@@H1][NH0][Branch1][C][H][CH0][Branch1][=Branch2][CH0][=CH1][CH1][=CH1][CH1][=CH1][Ring1][=Branch1][=CH1][NH0][Ring1][N][CH3][CH2][CH0][=CH1][CH1][=CH1][CH0][=CH0][Ring1][=Branch1][NH0][Branch1][C][H][CH1][=CH1][NH0][Ring1][#Branch1][H]
CN1C=C(c2ccccc2)N[C@H]1CCc1cccc2c1NC=CN2
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5SJV_1_k12
1
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2734736
Q6NXH2
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444205
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4G77_1_k12
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150953
Q9KDV3
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N[C@@H](Cc1csc2ccccc12)C(=O)O
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4ZIB_2_k12
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Q00456
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s436
Q04957
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1VI0_1_k12
1
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81462
P09622
[C@@][Branch1][N][NH0][Branch1][Branch1][CH2][CH2][OH0][H][CH2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][Branch1][Ring2][CH2][OH0][H][CH2][OH0][H]
OCCN(CCO)C(CO)(CO)CO
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VLFQGPGADQPIDADVTVIGSGPGGYVAAIKAAQLGFKTVCIEKNETLGGTCLNVGCIPSKALLNNSHYYHMAHGKDFASRGIEMSEVRLNLDKMMEQKSTAVKALTGGIAHLFKQNKVVHVNGYGKITGKNQVTATKADGGTQVIDTKNILIATGSEVTPFPGITIDEDTIVSSTGALSLKKVPEKMVVIGAGVIGVELCSVWQRLGADVTAVEFLGHVGGVGIDMEISKNFQRILQKQGFKFKLNTKVTGATKKSDGKIDVSIEAASGGKAEVITCDVLLVCIGRRPFTKNLGLEELGIELDPRGRIPVNTRFQTKIP...
6I4P_1_k12
2
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177
P12758
[CH1][=Branch1][C][=OH0][CH3]
CC=O
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1HLU_1_k12
0
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s457
P28472
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NC1=C2NCN([C@@H]3O[C@@H](COS(O)(O)NC(=O)c4cccc(O)c4O)[C@@H](O)[C@H]3O)C2NCN1
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3O82_1_k12
1
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679
O00255
[OH0][=S@@][Branch1][C][CH3][CH3]
CS(C)=O
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6BY8_2_k12
0
-2.3
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31275
P59071
[CH2][OH0][CH2][CH2][OH0][CH2][Ring1][=Branch1]
C1COCCO1
SdLcLvEvFlGqKvMlIlLcEvEqTpGvKdLgAlIvPpSlYqSqSqYfGaCqYqCrGrWdGpGhKfGaTdPqKdDdAqTlDsRvClCrFvVqHlDvCvClYvGvNvLcPpDvCdNdPlKvSpDdRdYfKdYwKdRaVdNpGnAaIiVgCgEdKdGdTdSpCrEsNsRsInCvEvCsDsKrAsAsAsInCsFcRnQvNpLvNvTpYrSdKpKvYrMgLnYhPdDcFvLvCgKdGhEhLdKhCd
SLLEFGKMILEETGKLAIPSYSSYGCYCGWGGKGTPKDATDRCCFVHDCCYGNLPDCNPKSDRYKYKRVNGAIVCEKGTSCENRICECDKAAAICFRQNLNTYSKKYMLYPDFLCKGELKC
1FV0_1_k12
0
-2.2
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20310
Q9NUW8
[CH3][CH0][=CH1][CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][=CH0][Branch1][=Branch1][CH0][=Branch1][C][=OH0][OH1][CH1][=CH1][Ring1][N]
Cc1ccc(C(=O)O)c(C(=O)O)c1
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NPFQFYLTRVSGVKPKYNSGALHIKDILSPLFGTLVSSAQFNYCFDVDWLVKQYPPEFRKKPILLVHGDKREAKAHLHAQAKPYENISLCQAKLDIAFGTHHTKMMLLLYEEGLRVVIHTSNLIHADWHQKTQGIWLSPLYPRIADGTHKSGESPTHFKADLISYLMAYNAPSLKEWIDVIHKHDLSETNVYLIGSTPGRFQGSQKDNWGHFRLKKLLKDHASSMPNAESWPVVGQFSSVGSLGADESKWLCSEFKESMLTLGKESSSVPLYLIYPSVENVRTSLEGYPAGGSLPYSIQTAEKQNWLHSYFHKWSAETSG...
6N0N_2_k12
2
-7
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753
P60052
[C@H1][Branch1][Ring2][CH2][OH0][H][Branch1][Ring1][OH0][H][CH2][OH0][H]
OCC(O)CO
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ATKVVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQATKVVCVLKGDGPVQGIINFEQKESNGPVKVWGSIKGLTEGLHGFHVHEFGDNTAGCTSAGPHFNPLSRKHGGPKDEERHVGDLGNVTADKDGVADVSIEDSVISLSGDHCIIGRTLVVHEKADDLGKGGNEESTKTGNAGSRLACGVIGIAQ
6SPJ_3_k12
0
-2.9
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s807
P16083
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COc1ccc2c(c1)C(=O)[C@H](c1ccc(N)cc1)N2O
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4XDG_1_k12
1
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s797
P9WNX1
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1XU9_1_k12
1
-9.8
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