@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3858

@attribute molecule_id {CHEMBL102993,CHEMBL105314,CHEMBL105330,CHEMBL105377,CHEMBL105596,CHEMBL106227,CHEMBL106274,CHEMBL107027,CHEMBL114113,CHEMBL12070,CHEMBL12261,CHEMBL12394,CHEMBL12618,CHEMBL12812,CHEMBL2216763,CHEMBL2216772,CHEMBL2216792,CHEMBL275981,CHEMBL305897,CHEMBL307495,CHEMBL308869,CHEMBL309568,CHEMBL319635,CHEMBL48257,CHEMBL75880,CHEMBL76417,CHEMBL77174,CHEMBL78921,CHEMBL78979,CHEMBL80493}
@attribute GATS3m numeric
@attribute GATS7e numeric
@attribute GATS7m numeric
@attribute GATS7s numeric
@attribute MATS3e numeric
@attribute MATS3m numeric
@attribute SpDiam_AEA.ed. numeric
@attribute C.011 numeric
@attribute D.Dtr03 numeric
@attribute Eig01_AEA.ed. numeric
@attribute Eig01_AEA.ri. numeric
@attribute Eig01_EA numeric
@attribute Eig01_EA.dm. numeric
@attribute Eig01_EA.ed. numeric
@attribute Eig01_EA.ri. numeric
@attribute GATS4e numeric
@attribute GATS4s numeric
@attribute GATS5e numeric
@attribute GATS7v numeric
@attribute JGI2 numeric
@attribute MATS3s numeric
@attribute MATS3v numeric
@attribute MATS6i numeric
@attribute MATS6p numeric
@attribute MATS7e numeric
@attribute MATS7m numeric
@attribute MATS7v numeric
@attribute nOxiranes numeric
@attribute nR03 numeric
@attribute SM05_EA.ed. numeric
@attribute SM06_EA.ed. numeric
@attribute SM07_EA.ed. numeric
@attribute SM08_AEA.ed. numeric
@attribute SM08_EA.ed. numeric
@attribute SM09_AEA.bo. numeric
@attribute SM09_AEA.ed. numeric
@attribute SM09_EA numeric
@attribute SM09_EA.ed. numeric
@attribute SM10_AEA.dm. numeric
@attribute SM10_AEA.ed. numeric
@attribute SM10_EA numeric
@attribute SM10_EA.ed. numeric
@attribute SM11_AEA.ed. numeric
@attribute SM11_EA numeric
@attribute SM11_EA.dm. numeric
@attribute SM11_EA.ed. numeric
@attribute SM12_AEA.ed. numeric
@attribute SM12_EA numeric
@attribute SM12_EA.dm. numeric
@attribute SM12_EA.ed. numeric
@attribute SM13_AEA.ed. numeric
@attribute SM13_EA numeric
@attribute SM13_EA.dm. numeric
@attribute SM13_EA.ed. numeric
@attribute SM13_EA.ri. numeric
@attribute SM14_AEA.ed. numeric
@attribute SM14_EA numeric
@attribute SM14_EA.dm. numeric
@attribute SM14_EA.ed. numeric
@attribute SM14_EA.ri. numeric
@attribute SM15_AEA.ed. numeric
@attribute SM15_EA numeric
@attribute SM15_EA.dm. numeric
@attribute SM15_EA.ed. numeric
@attribute SM15_EA.ri. numeric
@attribute SpDiam_AEA.ri. numeric
@attribute SpDiam_EA numeric
@attribute SpDiam_EA.dm. numeric
@attribute SpDiam_EA.ed. numeric
@attribute SpDiam_EA.ri. numeric
@attribute SpMax_AEA.ed. numeric
@attribute SpMax_AEA.ri. numeric
@attribute SpMax_EA numeric
@attribute SpMax_EA.dm. numeric
@attribute SpMax_EA.ed. numeric
@attribute SpMax_EA.ri. numeric
@attribute SpMin1_Bh.p. numeric
@attribute SpMin1_Bh.v. numeric
@attribute SpMin2_Bh.m. numeric
@attribute SpMin2_Bh.v. numeric
@attribute SRW03 numeric
@attribute SRW05 numeric
@attribute SRW07 numeric
@attribute SRW09 numeric
@attribute CATS2D_03_AA numeric
@attribute DLS_cons numeric
@attribute GATS3p numeric
@attribute GATS3v numeric
@attribute JGI5 numeric
@attribute LLS_02 numeric
@attribute MATS4s numeric
@attribute MATS7s numeric
@attribute Vindex numeric
@attribute Yindex numeric
@attribute GATS5s numeric
@attribute H.046 numeric
@attribute SM06_EA.dm. numeric
@attribute SM07_EA.dm. numeric
@attribute SM08_EA.dm. numeric
@attribute SM09_EA.dm. numeric
@attribute SM10_EA.dm. numeric
@attribute SpMin2_Bh.e. numeric
@attribute GATS3s numeric
@attribute X2Av numeric
@attribute CATS2D_01_LL numeric
@attribute CATS2D_02_LL numeric
@attribute CATS2D_03_LL numeric
@attribute SpMin1_Bh.m. numeric
@attribute SpMin1_Bh.s. numeric
@attribute SpMin2_Bh.s. numeric
@attribute Eig01_EA.bo. numeric
@attribute SM11_AEA.ri. numeric
@attribute SM13_EA.bo. numeric
@attribute SM14_EA.bo. numeric
@attribute SM15_EA.bo. numeric
@attribute SpMax_EA.bo. numeric
@attribute CATS2D_05_LL numeric
@attribute JGI6 numeric
@attribute CATS2D_04_LL numeric
@attribute BAC numeric
@attribute DBI numeric
@attribute SdO numeric
@attribute SPI numeric
@attribute TIE numeric
@attribute BLTA96 numeric
@attribute BLTD48 numeric
@attribute BLTF96 numeric
@attribute Eta_sh_p numeric
@attribute MATS7i numeric
@attribute MLOGP numeric
@attribute MLOGP2 numeric
@attribute AAC numeric
@attribute AECC numeric
@attribute ALOGP numeric
@attribute ALOGP2 numeric
@attribute AMR numeric
@attribute AMW numeric
@attribute ARR numeric
@attribute ATS1e numeric
@attribute ATS1i numeric
@attribute ATS1m numeric
@attribute ATS1p numeric
@attribute ATS1s numeric
@attribute ATS1v numeric
@attribute ATS2e numeric
@attribute ATS2i numeric
@attribute ATS2m numeric
@attribute ATS2p numeric
@attribute ATS2s numeric
@attribute ATS2v numeric
@attribute ATS3e numeric
@attribute ATS3i numeric
@attribute ATS3m numeric
@attribute ATS3p numeric
@attribute ATS3s numeric
@attribute ATS3v numeric
@attribute ATS4e numeric
@attribute ATS4i numeric
@attribute ATS4m numeric
@attribute ATS4p numeric
@attribute ATS4s numeric
@attribute ATS4v numeric
@attribute ATS5e numeric
@attribute ATS5i numeric
@attribute ATS5m numeric
@attribute ATS5p numeric
@attribute ATS5s numeric
@attribute ATS5v numeric
@attribute ATS6e numeric
@attribute ATS6i numeric
@attribute ATS6m numeric
@attribute ATS6p numeric
@attribute ATS6s numeric
@attribute ATS6v numeric
@attribute ATS7e numeric
@attribute ATS7i numeric
@attribute ATS7m numeric
@attribute ATS7p numeric
@attribute ATS7s numeric
@attribute ATS7v numeric
@attribute ATS8e numeric
@attribute ATS8i numeric
@attribute ATS8m numeric
@attribute ATS8p numeric
@attribute ATS8s numeric
@attribute ATS8v numeric
@attribute ATSC1e numeric
@attribute ATSC1i numeric
@attribute ATSC1m numeric
@attribute ATSC1p numeric
@attribute ATSC1s numeric
@attribute ATSC1v numeric
@attribute ATSC2e numeric
@attribute ATSC2i numeric
@attribute ATSC2m numeric
@attribute ATSC2p numeric
@attribute ATSC2s numeric
@attribute ATSC2v numeric
@attribute ATSC3e numeric
@attribute ATSC3i numeric
@attribute ATSC3m numeric
@attribute ATSC3p numeric
@attribute ATSC3s numeric
@attribute ATSC3v numeric
@attribute ATSC4e numeric
@attribute ATSC4i numeric
@attribute ATSC4m numeric
@attribute ATSC4p numeric
@attribute ATSC4s numeric
@attribute ATSC4v numeric
@attribute ATSC5e numeric
@attribute ATSC5i numeric
@attribute ATSC5m numeric
@attribute ATSC5p numeric
@attribute ATSC5s numeric
@attribute ATSC5v numeric
@attribute ATSC6e numeric
@attribute ATSC6i numeric
@attribute ATSC6m numeric
@attribute ATSC6p numeric
@attribute ATSC6s numeric
@attribute ATSC6v numeric
@attribute ATSC7e numeric
@attribute ATSC7i numeric
@attribute ATSC7m numeric
@attribute ATSC7p numeric
@attribute ATSC7s numeric
@attribute ATSC7v numeric
@attribute ATSC8e numeric
@attribute ATSC8i numeric
@attribute ATSC8m numeric
@attribute ATSC8p numeric
@attribute ATSC8s numeric
@attribute ATSC8v numeric
@attribute BBI numeric
@attribute BIC0 numeric
@attribute BIC1 numeric
@attribute BIC2 numeric
@attribute BIC3 numeric
@attribute BIC4 numeric
@attribute BIC5 numeric
@attribute BID numeric
@attribute BLI numeric
@attribute C. numeric
@attribute C.001 numeric
@attribute C.002 numeric
@attribute C.003 numeric
@attribute C.004 numeric
@attribute C.005 numeric
@attribute C.006 numeric
@attribute C.008 numeric
@attribute C.009 numeric
@attribute C.012 numeric
@attribute C.024 numeric
@attribute C.025 numeric
@attribute C.026 numeric
@attribute C.027 numeric
@attribute C.028 numeric
@attribute C.029 numeric
@attribute C.030 numeric
@attribute C.040 numeric
@attribute C.041 numeric
@attribute C.042 numeric
@attribute C.043 numeric
@attribute CATS2D_00_DD numeric
@attribute CATS2D_00_DP numeric
@attribute CATS2D_00_PP numeric
@attribute CATS2D_01_AA numeric
@attribute CATS2D_01_AN numeric
@attribute CATS2D_01_DN numeric
@attribute CATS2D_01_NL numeric
@attribute CATS2D_02_AA numeric
@attribute CATS2D_02_AL numeric
@attribute CATS2D_02_AN numeric
@attribute CATS2D_02_AP numeric
@attribute CATS2D_02_DA numeric
@attribute CATS2D_02_DD numeric
@attribute CATS2D_02_DL numeric
@attribute CATS2D_02_NL numeric
@attribute CATS2D_02_NN numeric
@attribute CATS2D_03_AL numeric
@attribute CATS2D_03_AN numeric
@attribute CATS2D_03_AP numeric
@attribute CATS2D_03_DA numeric
@attribute CATS2D_03_DD numeric
@attribute CATS2D_03_DL numeric
@attribute CATS2D_03_DN numeric
@attribute CATS2D_03_DP numeric
@attribute CATS2D_03_NL numeric
@attribute CATS2D_03_PL numeric
@attribute CATS2D_04_AA numeric
@attribute CATS2D_04_AL numeric
@attribute CATS2D_04_AN numeric
@attribute CATS2D_04_AP numeric
@attribute CATS2D_04_DA numeric
@attribute CATS2D_04_DD numeric
@attribute CATS2D_04_DL numeric
@attribute CATS2D_04_DN numeric
@attribute CATS2D_04_NL numeric
@attribute CATS2D_04_NN numeric
@attribute CATS2D_04_PL numeric
@attribute CATS2D_04_PN numeric
@attribute CATS2D_05_AA numeric
@attribute CATS2D_05_AL numeric
@attribute CATS2D_05_AN numeric
@attribute CATS2D_05_AP numeric
@attribute CATS2D_05_DA numeric
@attribute CATS2D_05_DD numeric
@attribute CATS2D_05_DL numeric
@attribute CATS2D_05_DN numeric
@attribute CATS2D_05_DP numeric
@attribute CATS2D_05_NL numeric
@attribute CATS2D_05_PL numeric
@attribute CATS2D_06_AA numeric
@attribute CATS2D_06_AL numeric
@attribute CATS2D_06_AN numeric
@attribute CATS2D_06_AP numeric
@attribute CATS2D_06_DA numeric
@attribute CATS2D_06_DD numeric
@attribute CATS2D_06_DL numeric
@attribute CATS2D_06_DN numeric
@attribute CATS2D_06_LL numeric
@attribute CATS2D_06_NL numeric
@attribute CATS2D_06_NN numeric
@attribute CATS2D_06_PL numeric
@attribute CATS2D_07_AA numeric
@attribute CATS2D_07_AL numeric
@attribute CATS2D_07_AN numeric
@attribute CATS2D_07_DA numeric
@attribute CATS2D_07_DD numeric
@attribute CATS2D_07_DL numeric
@attribute CATS2D_07_DN numeric
@attribute CATS2D_07_DP numeric
@attribute CATS2D_07_LL numeric
@attribute CATS2D_07_NL numeric
@attribute CATS2D_07_PL numeric
@attribute CATS2D_08_AA numeric
@attribute CATS2D_08_AL numeric
@attribute CATS2D_08_AN numeric
@attribute CATS2D_08_AP numeric
@attribute CATS2D_08_DA numeric
@attribute CATS2D_08_DD numeric
@attribute CATS2D_08_DL numeric
@attribute CATS2D_08_DN numeric
@attribute CATS2D_08_LL numeric
@attribute CATS2D_08_NL numeric
@attribute CATS2D_08_NN numeric
@attribute CATS2D_08_PL numeric
@attribute CATS2D_09_AA numeric
@attribute CATS2D_09_AL numeric
@attribute CATS2D_09_AN numeric
@attribute CATS2D_09_AP numeric
@attribute CATS2D_09_DA numeric
@attribute CATS2D_09_DD numeric
@attribute CATS2D_09_DL numeric
@attribute CATS2D_09_DN numeric
@attribute CATS2D_09_LL numeric
@attribute CATS2D_09_NL numeric
@attribute CATS2D_09_PL numeric
@attribute CATS2D_09_PN numeric
@attribute CENT numeric
@attribute Chi0_AEA.bo. numeric
@attribute Chi0_AEA.dm. numeric
@attribute Chi0_AEA.ed. numeric
@attribute Chi0_AEA.ri. numeric
@attribute Chi0_EA numeric
@attribute Chi0_EA.bo. numeric
@attribute Chi0_EA.dm. numeric
@attribute Chi0_EA.ed. numeric
@attribute Chi0_EA.ri. numeric
@attribute Chi1_AEA.bo. numeric
@attribute Chi1_AEA.dm. numeric
@attribute Chi1_AEA.ed. numeric
@attribute Chi1_AEA.ri. numeric
@attribute Chi1_EA numeric
@attribute Chi1_EA.bo. numeric
@attribute Chi1_EA.dm. numeric
@attribute Chi1_EA.ed. numeric
@attribute Chi1_EA.ri. numeric
@attribute CIC0 numeric
@attribute CIC1 numeric
@attribute CIC2 numeric
@attribute CIC3 numeric
@attribute CIC4 numeric
@attribute CIC5 numeric
@attribute CID numeric
@attribute Cl.089 numeric
@attribute cRo5 numeric
@attribute CSI numeric
@attribute D.Dtr05 numeric
@attribute D.Dtr06 numeric
@attribute D.Dtr09 numeric
@attribute DECC numeric
@attribute DELS numeric
@attribute DLS_01 numeric
@attribute DLS_02 numeric
@attribute DLS_03 numeric
@attribute DLS_04 numeric
@attribute DLS_05 numeric
@attribute DLS_06 numeric
@attribute DLS_07 numeric
@attribute Dz numeric
@attribute ECC numeric
@attribute Eig01_AEA.bo. numeric
@attribute Eig01_AEA.dm. numeric
@attribute Eig02_AEA.bo. numeric
@attribute Eig02_AEA.dm. numeric
@attribute Eig02_AEA.ed. numeric
@attribute Eig02_AEA.ri. numeric
@attribute Eig02_EA numeric
@attribute Eig02_EA.bo. numeric
@attribute Eig02_EA.dm. numeric
@attribute Eig02_EA.ed. numeric
@attribute Eig02_EA.ri. numeric
@attribute Eig03_AEA.bo. numeric
@attribute Eig03_AEA.dm. numeric
@attribute Eig03_AEA.ed. numeric
@attribute Eig03_AEA.ri. numeric
@attribute Eig03_EA numeric
@attribute Eig03_EA.bo. numeric
@attribute Eig03_EA.dm. numeric
@attribute Eig03_EA.ed. numeric
@attribute Eig03_EA.ri. numeric
@attribute Eig04_AEA.bo. numeric
@attribute Eig04_AEA.dm. numeric
@attribute Eig04_AEA.ed. numeric
@attribute Eig04_AEA.ri. numeric
@attribute Eig04_EA numeric
@attribute Eig04_EA.bo. numeric
@attribute Eig04_EA.dm. numeric
@attribute Eig04_EA.ed. numeric
@attribute Eig04_EA.ri. numeric
@attribute Eig05_AEA.bo. numeric
@attribute Eig05_AEA.dm. numeric
@attribute Eig05_AEA.ed. numeric
@attribute Eig05_AEA.ri. numeric
@attribute Eig05_EA numeric
@attribute Eig05_EA.bo. numeric
@attribute Eig05_EA.dm. numeric
@attribute Eig05_EA.ed. numeric
@attribute Eig05_EA.ri. numeric
@attribute Eig06_AEA.bo. numeric
@attribute Eig06_AEA.dm. numeric
@attribute Eig06_AEA.ed. numeric
@attribute Eig06_AEA.ri. numeric
@attribute Eig06_EA numeric
@attribute Eig06_EA.bo. numeric
@attribute Eig06_EA.dm. numeric
@attribute Eig06_EA.ed. numeric
@attribute Eig06_EA.ri. numeric
@attribute Eig07_AEA.bo. numeric
@attribute Eig07_AEA.dm. numeric
@attribute Eig07_AEA.ed. numeric
@attribute Eig07_AEA.ri. numeric
@attribute Eig07_EA numeric
@attribute Eig07_EA.bo. numeric
@attribute Eig07_EA.dm. numeric
@attribute Eig07_EA.ed. numeric
@attribute Eig07_EA.ri. numeric
@attribute Eig08_AEA.bo. numeric
@attribute Eig08_AEA.dm. numeric
@attribute Eig08_AEA.ed. numeric
@attribute Eig08_AEA.ri. numeric
@attribute Eig08_EA numeric
@attribute Eig08_EA.bo. numeric
@attribute Eig08_EA.dm. numeric
@attribute Eig08_EA.ed. numeric
@attribute Eig08_EA.ri. numeric
@attribute Eig09_AEA.bo. numeric
@attribute Eig09_AEA.dm. numeric
@attribute Eig09_AEA.ed. numeric
@attribute Eig09_AEA.ri. numeric
@attribute Eig09_EA numeric
@attribute Eig09_EA.bo. numeric
@attribute Eig09_EA.dm. numeric
@attribute Eig09_EA.ed. numeric
@attribute Eig09_EA.ri. numeric
@attribute Eig10_AEA.bo. numeric
@attribute Eig10_AEA.dm. numeric
@attribute Eig10_AEA.ed. numeric
@attribute Eig10_AEA.ri. numeric
@attribute Eig10_EA numeric
@attribute Eig10_EA.bo. numeric
@attribute Eig10_EA.ed. numeric
@attribute Eig10_EA.ri. numeric
@attribute Eig11_AEA.bo. numeric
@attribute Eig11_AEA.dm. numeric
@attribute Eig11_AEA.ed. numeric
@attribute Eig11_AEA.ri. numeric
@attribute Eig11_EA numeric
@attribute Eig11_EA.bo. numeric
@attribute Eig11_EA.ed. numeric
@attribute Eig11_EA.ri. numeric
@attribute Eig12_AEA.bo. numeric
@attribute Eig12_AEA.dm. numeric
@attribute Eig12_AEA.ed. numeric
@attribute Eig12_AEA.ri. numeric
@attribute Eig12_EA numeric
@attribute Eig12_EA.bo. numeric
@attribute Eig12_EA.ed. numeric
@attribute Eig12_EA.ri. numeric
@attribute Eig13_AEA.bo. numeric
@attribute Eig13_AEA.dm. numeric
@attribute Eig13_AEA.ed. numeric
@attribute Eig13_AEA.ri. numeric
@attribute Eig13_EA numeric
@attribute Eig13_EA.bo. numeric
@attribute Eig13_EA.ed. numeric
@attribute Eig13_EA.ri. numeric
@attribute Eig14_AEA.bo. numeric
@attribute Eig14_AEA.dm. numeric
@attribute Eig14_AEA.ed. numeric
@attribute Eig14_AEA.ri. numeric
@attribute Eig14_EA numeric
@attribute Eig14_EA.bo. numeric
@attribute Eig14_EA.dm. numeric
@attribute Eig14_EA.ed. numeric
@attribute Eig14_EA.ri. numeric
@attribute Eig15_AEA.bo. numeric
@attribute Eig15_AEA.dm. numeric
@attribute Eig15_AEA.ed. numeric
@attribute Eig15_AEA.ri. numeric
@attribute Eig15_EA numeric
@attribute Eig15_EA.bo. numeric
@attribute Eig15_EA.dm. numeric
@attribute Eig15_EA.ed. numeric
@attribute Eig15_EA.ri. numeric
@attribute Eta_alpha numeric
@attribute Eta_alpha_A numeric
@attribute Eta_B numeric
@attribute Eta_B_A numeric
@attribute Eta_beta numeric
@attribute Eta_beta_A numeric
@attribute Eta_betaP numeric
@attribute Eta_betaP_A numeric
@attribute Eta_betaS numeric
@attribute Eta_betaS_A numeric
@attribute Eta_C numeric
@attribute Eta_C_A numeric
@attribute Eta_epsi numeric
@attribute Eta_epsi_A numeric
@attribute Eta_F numeric
@attribute Eta_F_A numeric
@attribute Eta_FL numeric
@attribute Eta_FL_A numeric
@attribute Eta_L numeric
@attribute Eta_L_A numeric
@attribute Eta_sh_x numeric
@attribute Eta_sh_y numeric
@attribute GATS1e numeric
@attribute GATS1i numeric
@attribute GATS1m numeric
@attribute GATS1p numeric
@attribute GATS1s numeric
@attribute GATS1v numeric
@attribute GATS2e numeric
@attribute GATS2i numeric
@attribute GATS2m numeric
@attribute GATS2p numeric
@attribute GATS2s numeric
@attribute GATS2v numeric
@attribute GATS3e numeric
@attribute GATS3i numeric
@attribute GATS4i numeric
@attribute GATS4m numeric
@attribute GATS4p numeric
@attribute GATS4v numeric
@attribute GATS5i numeric
@attribute GATS5m numeric
@attribute GATS5p numeric
@attribute GATS5v numeric
@attribute GATS6e numeric
@attribute GATS6i numeric
@attribute GATS6m numeric
@attribute GATS6p numeric
@attribute GATS6s numeric
@attribute GATS6v numeric
@attribute GATS7i numeric
@attribute GATS7p numeric
@attribute GATS8e numeric
@attribute GATS8i numeric
@attribute GATS8m numeric
@attribute GATS8p numeric
@attribute GATS8s numeric
@attribute GATS8v numeric
@attribute GGI1 numeric
@attribute GGI10 numeric
@attribute GGI2 numeric
@attribute GGI3 numeric
@attribute GGI4 numeric
@attribute GGI5 numeric
@attribute GGI6 numeric
@attribute GGI7 numeric
@attribute GGI8 numeric
@attribute GGI9 numeric
@attribute GMTI numeric
@attribute GMTIV numeric
@attribute GNar numeric
@attribute H. numeric
@attribute H.047 numeric
@attribute H.048 numeric
@attribute H.049 numeric
@attribute H.050 numeric
@attribute H.051 numeric
@attribute H.052 numeric
@attribute H.053 numeric
@attribute HDcpx numeric
@attribute HNar numeric
@attribute HVcpx numeric
@attribute Hy numeric
@attribute IAC numeric
@attribute IC0 numeric
@attribute IC1 numeric
@attribute IC2 numeric
@attribute IC3 numeric
@attribute IC4 numeric
@attribute IC5 numeric
@attribute ICR numeric
@attribute IDDE numeric
@attribute IDDM numeric
@attribute IDE numeric
@attribute IDET numeric
@attribute IDM numeric
@attribute IDMT numeric
@attribute ISIZ numeric
@attribute IVDE numeric
@attribute IVDM numeric
@attribute JGI1 numeric
@attribute JGI10 numeric
@attribute JGI3 numeric
@attribute JGI4 numeric
@attribute JGI7 numeric
@attribute JGI8 numeric
@attribute JGI9 numeric
@attribute JGT numeric
@attribute LLS_01 numeric
@attribute LOC numeric
@attribute LPRS numeric
@attribute MATS1e numeric
@attribute MATS1i numeric
@attribute MATS1m numeric
@attribute MATS1p numeric
@attribute MATS1s numeric
@attribute MATS1v numeric
@attribute MATS2e numeric
@attribute MATS2i numeric
@attribute MATS2m numeric
@attribute MATS2p numeric
@attribute MATS2s numeric
@attribute MATS2v numeric
@attribute MATS3i numeric
@attribute MATS3p numeric
@attribute MATS4e numeric
@attribute MATS4i numeric
@attribute MATS4m numeric
@attribute MATS4p numeric
@attribute MATS4v numeric
@attribute MATS5e numeric
@attribute MATS5i numeric
@attribute MATS5m numeric
@attribute MATS5p numeric
@attribute MATS5s numeric
@attribute MATS5v numeric
@attribute MATS6e numeric
@attribute MATS6m numeric
@attribute MATS6s numeric
@attribute MATS6v numeric
@attribute MATS7p numeric
@attribute MATS8e numeric
@attribute MATS8i numeric
@attribute MATS8m numeric
@attribute MATS8p numeric
@attribute MATS8s numeric
@attribute MATS8v numeric
@attribute MAXDN numeric
@attribute MAXDP numeric
@attribute MCD numeric
@attribute MDDD numeric
@attribute Me numeric
@attribute Mi numeric
@attribute Mp numeric
@attribute MPC01 numeric
@attribute MPC02 numeric
@attribute MPC03 numeric
@attribute MPC04 numeric
@attribute MPC05 numeric
@attribute MPC06 numeric
@attribute MPC07 numeric
@attribute MPC08 numeric
@attribute MPC09 numeric
@attribute MPC10 numeric
@attribute MSD numeric
@attribute Mv numeric
@attribute MW numeric
@attribute MWC01 numeric
@attribute MWC02 numeric
@attribute MWC03 numeric
@attribute MWC04 numeric
@attribute MWC05 numeric
@attribute MWC06 numeric
@attribute MWC07 numeric
@attribute MWC08 numeric
@attribute MWC09 numeric
@attribute MWC10 numeric
@attribute N. numeric
@attribute N.067 numeric
@attribute N.068 numeric
@attribute N.069 numeric
@attribute N.072 numeric
@attribute N.073 numeric
@attribute N.075 numeric
@attribute N.079 numeric
@attribute NaaaC numeric
@attribute NaaCH numeric
@attribute NaaN numeric
@attribute NaasC numeric
@attribute NaasN numeric
@attribute nAB numeric
@attribute nArNH2 numeric
@attribute nArOCON numeric
@attribute nArOR numeric
@attribute nArX numeric
@attribute nAT numeric
@attribute nBM numeric
@attribute nBnz numeric
@attribute nBO numeric
@attribute nBT numeric
@attribute nC numeric
@attribute nCar numeric
@attribute nCb. numeric
@attribute nCbH numeric
@attribute nCIC numeric
@attribute nCIR numeric
@attribute nCL numeric
@attribute nCONN numeric
@attribute nCp numeric
@attribute nCq numeric
@attribute nCrs numeric
@attribute nCrt numeric
@attribute nCs numeric
@attribute nCsp2 numeric
@attribute nCsp3 numeric
@attribute nCt numeric
@attribute nDB numeric
@attribute NddssS numeric
@attribute NdO numeric
@attribute NdssC numeric
@attribute NdsssP numeric
@attribute nH numeric
@attribute nHAcc numeric
@attribute nHDon numeric
@attribute nHet numeric
@attribute nHM numeric
@attribute nImidazoles numeric
@attribute nN numeric
@attribute nN. numeric
@attribute nNq numeric
@attribute NNRS numeric
@attribute nO numeric
@attribute nOHs numeric
@attribute nOxolanes numeric
@attribute nP numeric
@attribute nPO4 numeric
@attribute nPyridazines numeric
@attribute nPyrimidines numeric
@attribute nR05 numeric
@attribute nR06 numeric
@attribute nR09 numeric
@attribute nRCONHR numeric
@attribute nRCOOH numeric
@attribute nRCOOR numeric
@attribute nRCOSR numeric
@attribute nRNHR numeric
@attribute nRNR2 numeric
@attribute nROCON numeric
@attribute nROH numeric
@attribute nROR numeric
@attribute NRS numeric
@attribute nS numeric
@attribute NsCH3 numeric
@attribute NsCl numeric
@attribute nSK numeric
@attribute NsNH2 numeric
@attribute nSO2N numeric
@attribute NsOH numeric
@attribute NssCH2 numeric
@attribute NssNH numeric
@attribute NssO numeric
@attribute NssS numeric
@attribute NsssCH numeric
@attribute NsssN numeric
@attribute NssssC numeric
@attribute NssssN. numeric
@attribute nX numeric
@attribute O. numeric
@attribute O.056 numeric
@attribute O.057 numeric
@attribute O.058 numeric
@attribute O.059 numeric
@attribute O.060 numeric
@attribute ON0 numeric
@attribute ON0V numeric
@attribute ON1 numeric
@attribute ON1V numeric
@attribute P.117 numeric
@attribute PCD numeric
@attribute PCR numeric
@attribute PDI numeric
@attribute PHI numeric
@attribute piID numeric
@attribute piPC01 numeric
@attribute piPC02 numeric
@attribute piPC03 numeric
@attribute piPC04 numeric
@attribute piPC05 numeric
@attribute piPC06 numeric
@attribute piPC07 numeric
@attribute piPC08 numeric
@attribute piPC09 numeric
@attribute piPC10 numeric
@attribute PJI2 numeric
@attribute Pol numeric
@attribute Psi_e_0 numeric
@attribute Psi_e_1 numeric
@attribute Psi_e_A numeric
@attribute Psi_i_0 numeric
@attribute Psi_i_1 numeric
@attribute Psi_i_A numeric
@attribute Psi_i_s numeric
@attribute Psi_i_t numeric
@attribute P_VSA_e_1 numeric
@attribute P_VSA_e_2 numeric
@attribute P_VSA_e_3 numeric
@attribute P_VSA_e_4 numeric
@attribute P_VSA_e_5 numeric
@attribute P_VSA_i_1 numeric
@attribute P_VSA_i_2 numeric
@attribute P_VSA_i_3 numeric
@attribute P_VSA_i_4 numeric
@attribute P_VSA_LogP_1 numeric
@attribute P_VSA_LogP_2 numeric
@attribute P_VSA_LogP_3 numeric
@attribute P_VSA_LogP_4 numeric
@attribute pXC50 numeric

@data
{1 1.109,2 2.357,3 1.433,4 2.553,5 -0.036,6 -0.123,7 6.447,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.669,17 0.657,18 1.246,19 1.015,20 0.035,21 -0.069,22 -0.147,23 -0.103,24 -0.058,25 -0.388,26 -0.292,27 -0.098,30 11.719,31 14.175,32 16.329,33 15.302,34 18.688,35 3.141,36 17.094,37 10.47,38 20.947,39 10.207,40 18.902,41 11.637,42 23.278,43 20.721,44 12.705,45 9.364,46 25.576,47 22.55,48 13.849,49 10.232,50 27.899,51 24.386,52 14.956,53 11.062,54 30.212,55 13.84,56 26.227,57 16.095,58 11.92,59 32.534,60 14.892,61 28.073,62 17.22,63 12.761,64 34.852,65 15.908,66 5.088,67 5.126,68 3.925,69 16.407,70 4.829,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.03,80 2.023,86 0.8,87 1.226,88 1.209,89 0.031,90 0.88,91 0.067,92 -0.326,93 0.474,94 1.147,95 1.325,96 25,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.812,103 0.8,104 0.292,105 12,106 11,107 10,108 2.081,109 1.446,110 1.361,111 3.158,112 3.158,113 15.31,114 16.436,115 17.549,116 3.158,117 8,118 0.007,119 9,120 96,121 5.657,122 22.984,123 19.313,124 216.962,125 -1.64,126 -1.71,127 -1.73,128 0.227,129 0.103,130 0.406,131 0.165,132 1.322,133 16.179,134 3.777,135 14.268,136 114.091,137 5.415,139 4.307,140 4.471,141 3.534,142 3.698,143 5.186,144 3.614,145 4.926,146 5.18,147 3.777,148 4.093,149 5.787,150 3.945,151 5.261,152 5.556,153 3.726,154 4.281,155 5.958,156 4.066,157 5.365,158 5.702,159 3.812,160 4.256,161 6.053,162 4.042,163 5.239,164 5.533,165 3.789,166 4.196,167 6.078,168 4.018,169 5.249,170 5.556,171 3.88,172 4.164,173 6.275,174 3.99,175 5.192,176 5.475,177 3.518,178 4.051,179 6.153,180 3.871,181 5.039,182 5.362,183 3.383,184 3.989,185 5.68,186 3.755,187 0.103,188 0.947,189 18.929,190 6.789,191 10.737,192 10.339,193 0.495,194 1.415,195 32.323,196 10.806,197 49.162,198 16.663,199 0.411,200 1.687,201 41.604,202 13.962,203 44.269,204 21.663,205 0.547,206 1.668,207 44.385,208 13.516,209 54.431,210 21.779,211 0.708,212 1.566,213 41.955,214 12.243,215 59.609,216 19.52,217 0.7,218 1.492,219 41.686,220 12.278,221 121.812,222 19.542,223 0.736,224 1.332,225 39.971,226 10.494,227 97.919,228 16.991,229 0.319,230 1.24,231 31.867,232 10.673,233 34.438,234 16.585,235 32,236 0.212,237 0.374,238 0.586,239 0.653,240 0.711,241 0.765,242 3.372,243 1.278,244 29.7,245 1,246 13,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 8,327 1,331 2,334 7,335 1,336 1,338 2,343 3,345 6,346 1,348 1,350 2,355 3,357 5,358 1,359 1,361 1554,362 18.01,363 18.01,364 18.01,365 18.01,366 18.01,367 17.648,368 14.641,369 11.864,370 18.244,371 13.403,372 13.403,373 13.403,374 13.403,375 13.403,376 12.8,377 17.97,378 5.791,379 13.777,380 4.888,381 3.88,382 2.558,383 2.142,384 1.778,385 1.447,386 4.006,388 1,389 859,393 2.75,394 25.824,395 1,396 0.83,397 0.83,398 0.6,399 1,400 0.83,401 0.5,402 60.5,403 453,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.965,425 2.307,426 4.325,427 2.954,428 1.955,429 1.964,430 0.247,431 4.302,432 1.953,433 2.927,434 1.966,435 3.952,436 2.829,437 1.834,438 1.921,440 3.897,441 1.823,442 2.817,443 1.862,444 3.814,445 2.712,446 1.727,447 1.814,449 3.605,450 1.686,451 2.615,452 1.685,453 3.598,454 2.582,455 1.582,456 1.61,458 3.155,459 1.578,460 2.347,461 1.437,462 3.33,463 2.318,464 1.32,465 1.338,467 2.579,468 1.316,469 2.027,470 1.13,471 3.09,472 1.995,473 1.001,474 1.014,476 1.915,477 0.993,478 1.67,479 0.81,480 2.939,481 1.634,482 0.645,483 0.652,484 1.207,485 0.636,486 1.29,487 0.758,488 2.683,489 1.254,490 0.269,491 0.27,492 0.497,493 0.264,494 1,495 0.485,496 2.422,497 0.881,498 -0.096,499 -0.096,500 -0.187,501 -0.093,502 0.909,503 0.326,504 2.136,505 0.769,506 -0.212,507 -0.22,508 -0.616,509 -0.204,510 0.894,511 0.098,512 2,513 0.686,514 -0.314,515 -0.341,517 -0.73,518 -0.308,519 0.528,520 -0.019,521 2,522 0.462,523 -0.55,524 -0.585,526 -1.058,527 -0.553,528 13.2,529 0.471,530 0.672,531 0.024,532 19.25,533 0.688,534 3,535 0.107,536 16.25,537 0.58,538 35.737,539 1.276,540 36.9,541 0.499,542 13.365,543 0.477,544 2.961,545 0.106,546 10.281,547 0.367,548 0.03,549 0.114,550 0.857,551 1.864,552 1.214,553 1.617,554 0.681,555 1.476,556 0.621,557 1.237,558 1.135,559 1.247,560 0.342,561 1.242,562 0.805,563 1.204,564 0.927,565 0.753,566 0.857,567 0.818,568 0.95,569 1.131,570 0.977,571 1.027,572 0.739,573 1.07,574 0.806,575 1.035,576 0.727,577 0.94,578 0.836,579 0.856,580 0.758,581 0.979,582 0.935,583 1.003,584 0.737,585 0.994,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 10639,597 19129,598 1.8,599 62.2,600 14,603 3,604 2,605 2,607 1.701,608 1.672,609 3.85,610 0.882,611 97.798,612 1.322,613 2.33,614 3.651,615 4.068,616 4.432,617 4.763,618 3.315,619 4.423,620 4.774,621 4.169,622 1575.89,623 8.251,624 25008.9,625 459.5,626 1.454,627 4.713,628 0.222,629 0.006,630 0.054,631 0.022,632 0.009,633 0.007,634 0.006,635 0.4,636 0.33,637 3.266,638 149.941,639 -0.027,640 -0.273,641 -0.005,642 -0.126,643 -0.029,644 -0.074,645 0.197,646 0.046,647 -0.051,648 -0.062,649 0.233,650 -0.084,651 -0.12,652 -0.146,653 0.118,654 -0.009,655 0.174,656 0.068,657 0.12,658 0.003,659 0.091,660 -0.071,661 -0.002,662 -0.096,663 -0.042,664 0.324,665 0.187,666 0.402,667 0.038,668 0.041,669 -0.023,670 -0.013,671 -0.004,672 -0.005,673 -0.022,674 -0.002,675 2.556,676 5,678 38.75,679 0.984,680 1.149,681 0.578,682 3.332,683 3.497,684 3.367,685 3.497,686 3.434,687 3.526,688 3.091,689 3.045,690 2.996,691 2.944,692 9.55,693 0.521,694 400.71,695 3.332,696 4.779,697 5.476,698 6.271,699 6.987,700 7.797,701 8.523,702 9.343,703 10.075,704 10.905,705 4.1,709 2,712 1,723 74,724 2,726 27,727 73,728 22,735 1,736 1,740 14,741 2,742 20,744 2,746 2,747 2,749 46,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 28,785 1,786 15,787 2,790 1,793 1,795 4.1,797 1,798 2,801 16.75,802 13.617,803 6.625,804 5.3,806 0.127,807 1.021,808 0.845,809 16.596,810 6.136,811 3.401,812 3.611,813 3.466,814 3.638,815 3.584,816 3.829,817 3.178,818 3.135,819 3.091,820 3.045,821 1,822 28,823 10.487,824 4.024,825 7.702,826 20.737,827 15.968,828 2.202,829 61.667,831 506.157,832 76.36,833 36.022,835 92.973,837 76.36,838 599.131,839 36.022,840 34.014,841 73.182,843 93.883,844 4.231}
{0 CHEMBL105314,1 1.121,2 2.433,3 1.481,4 2.628,5 -0.043,6 -0.137,7 6.443,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.669,17 0.659,18 1.272,19 1.015,20 0.037,21 -0.076,22 -0.164,23 -0.115,24 -0.065,25 -0.424,26 -0.326,27 -0.11,30 11.719,31 14.173,32 16.329,33 15.296,34 18.688,35 3.141,36 17.09,37 10.47,38 20.947,39 10.207,40 18.899,41 11.632,42 23.278,43 20.72,44 12.705,45 9.364,46 25.576,47 22.549,48 13.847,49 10.232,50 27.899,51 24.385,52 14.956,53 11.062,54 30.212,55 13.84,56 26.227,57 16.094,58 11.92,59 32.534,60 14.889,61 28.073,62 17.22,63 12.761,64 34.852,65 15.908,66 5.087,67 5.122,68 3.925,69 16.407,70 4.818,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.029,80 2.017,86 0.8,87 1.25,88 1.231,89 0.034,90 0.88,91 0.066,92 -0.358,93 0.501,94 1.233,95 1.352,96 21,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.811,103 0.811,104 0.288,105 10,106 9,107 8,108 2.075,109 1.437,110 1.332,111 3.158,112 3.158,113 15.31,114 16.436,115 17.549,116 3.158,117 6,118 0.008,119 7,120 92,121 5.477,122 22.917,123 18.196,124 189.496,125 -1.19,126 -1.29,127 -1.36,128 0.246,129 0.112,130 -0.036,131 0.001,132 1.346,133 14.615,134 2.865,135 8.208,136 104.889,137 5.48,139 4.226,140 4.39,141 3.463,142 3.607,143 5.126,144 3.528,145 4.841,146 5.095,147 3.714,148 4,149 5.728,150 3.859,151 5.171,152 5.461,153 3.658,154 4.191,155 5.893,156 3.983,157 5.284,158 5.621,159 3.75,160 4.164,161 5.993,162 3.957,163 5.147,164 5.436,165 3.725,166 4.098,167 6.02,168 3.93,169 5.158,170 5.461,171 3.822,172 4.063,173 6.228,174 3.899,175 5.095,176 5.372,177 3.434,178 3.936,179 6.099,180 3.769,181 4.925,182 5.246,183 3.285,184 3.867,185 5.592,186 3.639,187 0.093,188 0.867,189 17.403,190 6.105,191 9.965,192 9.373,193 0.482,194 1.288,195 29.826,196 9.703,197 47.49,198 15.085,199 0.395,200 1.533,201 38.476,202 12.607,203 44.189,204 19.712,205 0.536,206 1.511,207 41.384,208 12.151,209 54.031,210 19.846,211 0.697,212 1.412,213 38.816,214 10.893,215 59.088,216 17.561,217 0.677,218 1.337,219 38.55,220 10.916,221 118.989,222 17.596,223 0.74,224 1.179,225 36.901,226 9.141,227 100.292,228 15.03,229 0.307,230 1.089,231 28.778,232 9.319,233 33.814,234 14.637,235 30,236 0.22,237 0.394,238 0.62,239 0.689,240 0.748,241 0.799,242 3.301,243 1.261,244 29.4,245 1,246 11,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 6,327 1,331 2,334 5,335 1,336 1,338 2,343 3,345 4,346 1,348 1,350 2,355 3,357 3,358 1,359 1,361 1260,362 16.596,363 16.596,364 16.596,365 16.596,366 16.596,367 16.234,368 14.641,369 10.864,370 16.83,371 12.403,372 12.403,373 12.403,374 12.403,375 12.403,376 11.8,377 17.97,378 5.291,379 12.777,380 4.742,381 3.678,382 2.301,383 1.876,384 1.516,385 1.206,386 3.931,388 1,389 717,393 2.491,394 25.581,395 1,396 0.83,397 0.83,398 0.6,399 1,400 0.83,401 0.5,402 56.5,403 380,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.957,425 2.307,426 4.325,427 2.939,428 1.94,429 1.956,430 0.247,431 4.302,432 1.938,433 2.917,434 1.956,435 3.935,436 2.784,437 1.794,438 1.911,440 3.86,441 1.772,442 2.762,443 1.821,444 3.752,445 2.684,446 1.693,447 1.758,449 3.473,450 1.661,451 2.499,452 1.59,453 3.476,454 2.466,455 1.466,456 1.491,458 2.888,459 1.463,460 2.158,461 1.271,462 3.17,463 2.123,464 1.129,465 1.145,467 2.164,468 1.12,469 1.762,470 0.891,471 3,472 1.721,473 0.733,474 0.742,476 1.365,477 0.722,478 1.331,479 0.782,480 2.747,481 1.289,482 0.306,483 0.308,484 0.559,485 0.3,486 1,487 0.515,488 2.462,489 0.866,490 -0.107,491 -0.107,492 -0.209,493 -0.104,494 0.904,495 0.356,496 2.15,497 0.769,498 -0.213,499 -0.221,500 -0.617,501 -0.205,502 0.886,503 0.098,504 2,505 0.676,506 -0.328,507 -0.361,508 -0.766,509 -0.324,510 0.469,511 -0.021,512 2,513 0.394,514 -0.618,515 -0.656,517 -1.165,518 -0.621,519 0.395,520 -0.37,521 1.871,522 0.012,523 -1,524 -1,526 -1.93,527 -0.9,528 12.2,529 0.469,530 0.672,531 0.026,532 18.25,533 0.702,534 3,535 0.115,536 15.25,537 0.587,538 31.949,539 1.229,540 34.3,541 0.504,542 13.105,543 0.504,544 2.961,545 0.114,546 9.281,547 0.357,548 0.033,549 0.123,550 0.857,551 1.898,552 1.196,553 1.629,554 0.682,555 1.474,556 0.619,557 1.214,558 1.11,559 1.221,560 0.341,561 1.216,562 0.815,563 1.226,564 0.922,565 0.736,566 0.844,567 0.801,568 0.946,569 1.147,570 0.973,571 1.029,572 0.748,573 1.079,574 0.793,575 1.038,576 0.738,577 0.934,578 0.819,579 0.837,580 0.783,581 0.978,582 0.936,583 1,584 0.763,585 0.992,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 8213,597 15367,598 1.786,599 61.8,600 14,603 3,604 2,605 2,607 1.682,608 1.651,609 3.705,610 0.936,611 91.522,612 1.346,613 2.409,614 3.786,615 4.212,616 4.572,617 4.881,618 3.171,619 4.258,620 4.666,621 4.018,622 1305.69,623 8.044,624 19081.4,625 413.947,626 1.508,627 4.599,628 0.24,629 0.006,630 0.058,631 0.024,632 0.01,633 0.008,634 0.007,635 0.432,636 0.33,637 3.117,638 134.767,639 -0.033,640 -0.301,641 -0.006,642 -0.139,643 -0.034,644 -0.081,645 0.198,646 0.069,647 -0.036,648 -0.043,649 0.235,650 -0.067,651 -0.131,652 -0.161,653 0.117,654 -0.013,655 0.188,656 0.074,657 0.132,658 -0.01,659 0.098,660 -0.082,661 -0.002,662 -0.109,663 -0.047,664 0.325,665 0.202,666 0.402,667 0.043,668 0.046,669 -0.029,670 -0.016,671 -0.005,672 -0.006,673 -0.028,674 -0.002,675 2.557,676 4.959,678 33.148,679 0.986,680 1.15,681 0.577,682 3.258,683 3.434,684 3.296,685 3.434,686 3.367,687 3.466,688 2.996,689 2.944,690 2.89,691 2.833,692 8.649,693 0.522,694 372.65,695 3.258,696 4.71,697 5.407,698 6.209,699 6.927,700 7.743,701 8.47,702 9.298,703 10.031,704 10.867,705 4.4,709 2,712 1,723 68,724 2,726 25,727 67,728 20,735 1,736 1,740 12,741 2,742 18,744 2,746 2,747 2,749 42,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 26,785 1,786 13,787 2,790 1,793 1,795 4.4,797 1,798 2,801 15.75,802 12.617,803 6.125,804 4.8,806 0.135,807 1.023,808 0.841,809 14.799,810 5.999,811 3.332,812 3.555,813 3.401,814 3.584,815 3.526,816 3.784,817 3.091,818 3.045,819 2.996,820 2.944,821 1,822 26,823 9.729,824 3.737,825 7.756,826 19.104,827 14.635,828 2.256,829 58.667,831 459.073,832 71.291,833 36.022,835 92.973,837 71.291,838 552.046,839 36.022,840 34.014,841 68.113,843 93.883,844 5.745}
{0 CHEMBL105330,1 1.146,2 2.584,3 1.577,4 2.778,5 -0.057,6 -0.164,7 6.434,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.671,17 0.662,18 1.323,19 1.016,20 0.041,21 -0.089,22 -0.196,23 -0.139,24 -0.078,25 -0.498,26 -0.394,27 -0.135,30 11.719,31 14.17,32 16.329,33 15.287,34 18.687,35 3.141,36 17.085,37 10.47,38 20.947,39 10.207,40 18.896,41 11.626,42 23.278,43 20.718,44 12.705,45 9.364,46 25.576,47 22.548,48 13.845,49 10.232,50 27.899,51 24.384,52 14.956,53 11.062,54 30.212,55 13.84,56 26.226,57 16.093,58 11.92,59 32.534,60 14.886,61 28.072,62 17.22,63 12.761,64 34.852,65 15.908,66 5.086,67 5.115,68 3.925,69 16.407,70 4.789,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.028,80 2.002,86 0.84,87 1.297,88 1.273,89 0.038,90 0.88,91 0.064,92 -0.423,93 0.555,94 1.41,95 1.404,96 15,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.801,103 0.832,104 0.281,105 7,106 6,107 5,108 2.059,109 1.412,110 1.33,111 3.158,112 3.158,113 15.31,114 16.435,115 17.549,116 3.158,117 3,118 0.009,119 4,120 87,121 5.196,122 22.778,123 16.464,124 151.449,125 -0.5,126 -0.62,127 -0.77,128 0.28,129 0.126,130 -0.733,131 0.538,132 1.389,133 12.261,134 1.496,135 2.239,136 91.086,137 5.603,139 4.091,140 4.254,141 3.347,142 3.452,143 5.028,144 3.384,145 4.697,146 4.951,147 3.61,148 3.842,149 5.634,150 3.715,151 5.018,152 5.3,153 3.547,154 4.04,155 5.786,156 3.843,157 5.149,158 5.486,159 3.649,160 4.008,161 5.897,162 3.813,163 4.99,164 5.271,165 3.621,166 3.93,167 5.927,168 3.783,169 5.003,170 5.3,171 3.728,172 3.888,173 6.153,174 3.747,175 4.929,176 5.195,177 3.292,178 3.736,179 6.013,180 3.593,181 4.725,182 5.043,183 3.119,184 3.651,185 5.445,186 3.436,187 0.076,188 0.746,189 15.103,190 5.077,191 9.476,192 7.924,193 0.462,194 1.097,195 26.057,196 8.053,197 46.93,198 12.714,199 0.37,200 1.303,201 33.723,202 10.578,203 46.043,204 16.777,205 0.52,206 1.274,207 36.879,208 10.103,209 56.487,210 16.944,211 0.68,212 1.182,213 34.043,214 8.873,215 60.742,216 14.612,217 0.639,218 1.104,219 33.79,220 8.875,221 115.369,222 14.672,223 0.751,224 0.948,225 32.252,226 7.115,227 106.738,228 12.076,229 0.29,230 0.862,231 24.101,232 7.291,233 34.954,234 11.707,235 27,236 0.235,237 0.431,238 0.678,239 0.749,240 0.802,241 0.829,242 3.185,243 1.228,244 28.8,245 1,246 8,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 3,327 1,331 2,334 2,335 1,336 1,338 2,343 3,345 1,346 1,348 1,350 2,355 3,357 1,358 1,359 1,361 898,362 14.474,363 14.474,364 14.474,365 14.474,366 14.474,367 14.113,368 14.641,369 9.364,370 14.708,371 10.903,372 10.903,373 10.903,374 10.903,375 10.903,376 10.3,377 17.97,378 4.541,379 11.277,380 4.493,381 3.337,382 1.881,383 1.458,384 1.145,385 0.984,386 3.805,388 1,389 527,393 2.076,394 25.073,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 50.5,403 282,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.947,425 2.307,426 4.325,427 2.898,428 1.901,429 1.944,430 0.247,431 4.302,432 1.895,433 2.882,434 1.931,435 3.889,436 2.723,437 1.741,438 1.877,440 3.755,441 1.694,442 2.613,443 1.713,444 3.589,445 2.568,446 1.567,447 1.606,449 3.112,450 1.562,451 2.201,452 1.342,453 3.201,454 2.156,455 1.163,456 1.185,458 2.209,459 1.152,460 1.694,461 0.863,462 3,463 1.641,464 0.657,465 0.668,467 1.194,468 0.644,469 1.14,470 0.776,471 2.701,472 1.091,473 0.115,474 0.115,476 0.207,477 0.111,478 1,479 0.467,480 2.364,481 0.769,482 -0.208,483 -0.215,484 -0.605,485 -0.199,486 0.9,487 0.224,488 2,489 0.71,490 -0.277,491 -0.297,492 -0.646,493 -0.269,494 0.59,495 0.098,496 2,497 0.493,498 -0.525,499 -0.573,500 -1.011,501 -0.528,502 0.399,503 -0.253,504 2,505 0.014,506 -1,507 -1,508 -1.911,509 -0.9,510 0.109,511 -0.563,512 1.742,513 -0.005,514 -1,515 -1,517 -2,518 -0.9,520 -0.6,521 1.455,522 -0.1,523 -1,524 -1.049,526 -2.839,527 -0.96,528 10.7,529 0.465,530 0.672,531 0.029,532 16.75,533 0.728,534 3,535 0.13,536 13.75,537 0.598,538 26.427,539 1.149,540 30.4,541 0.515,542 12.649,543 0.55,544 2.961,545 0.129,546 7.781,547 0.338,548 0.037,549 0.14,550 0.859,551 1.962,552 1.163,553 1.651,554 0.685,555 1.47,556 0.619,557 1.172,558 1.066,559 1.169,560 0.341,561 1.166,562 0.835,563 1.268,564 0.913,565 0.707,566 0.818,567 0.77,568 0.939,569 1.179,570 0.966,571 1.033,572 0.768,573 1.096,574 0.771,575 1.044,576 0.76,577 0.92,578 0.787,579 0.797,580 0.837,581 0.978,582 0.941,583 0.994,584 0.82,585 0.985,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 5314,597 10764,598 1.76,599 61,600 14,603 3,604 2,605 2,607 1.652,608 1.614,609 3.46,610 1.032,611 81.962,612 1.389,613 2.546,614 4.002,615 4.425,616 4.738,617 4.899,618 2.881,619 4.23,620 4.488,621 3.755,622 950.04,623 7.706,624 12144.9,625 347.076,626 1.592,627 4.408,628 0.273,629 0.008,630 0.065,631 0.027,632 0.012,633 0.01,634 0.009,635 0.49,636 0.33,637 2.821,638 112.61,639 -0.044,640 -0.356,641 -0.007,642 -0.164,643 -0.042,644 -0.093,645 0.198,646 0.111,647 -0.008,648 -0.006,649 0.24,650 -0.033,651 -0.152,652 -0.191,653 0.116,654 -0.021,655 0.213,656 0.085,657 0.155,658 -0.037,659 0.113,660 -0.104,661 -0.002,662 -0.136,663 -0.057,664 0.325,665 0.229,666 0.403,667 0.051,668 0.055,669 -0.043,670 -0.023,671 -0.008,672 -0.009,673 -0.041,674 -0.003,675 2.559,676 4.873,678 25.44,679 0.989,680 1.152,681 0.575,682 3.135,683 3.332,684 3.178,685 3.332,686 3.258,687 3.367,688 2.833,689 2.773,690 2.708,691 2.639,692 7.302,693 0.524,694 330.56,695 3.135,696 4.595,697 5.293,698 6.107,699 6.828,700 7.656,701 8.386,702 9.225,703 9.961,704 10.806,705 5.1,709 2,712 1,723 59,724 2,726 22,727 58,728 17,735 1,736 1,740 9,741 2,742 15,744 2,746 2,747 2,749 36,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 23,785 1,786 10,787 2,790 1,793 1,795 5.1,797 1,798 2,801 14.25,802 11.117,803 5.375,804 4.05,806 0.151,807 1.027,808 0.833,809 12.156,810 5.775,811 3.219,812 3.466,813 3.296,814 3.497,815 3.434,816 3.714,817 2.944,818 2.89,819 2.833,820 2.773,821 0.875,822 23,823 8.591,824 3.305,825 7.855,826 16.654,827 12.635,828 2.355,829 54.167,831 388.446,832 63.688,833 36.022,835 92.973,837 63.688,838 481.42,839 36.022,840 34.014,841 60.509,843 93.883,844 4.504}
{0 CHEMBL105377,1 1.121,2 2.454,3 1.371,4 2.65,5 -0.072,6 -0.117,7 6.727,10 6.747,11 4.168,12 3.241,13 2.341,14 11.073,15 2.988,16 0.721,17 0.734,18 1.286,19 1.096,20 0.05,21 -0.09,22 -0.167,23 -0.085,24 -0.115,25 -0.464,26 -0.347,27 -0.193,30 12.492,31 14.977,32 17.261,33 15.914,34 19.671,35 3.241,36 17.775,37 11.122,38 22.017,39 11.073,40 19.646,41 12.297,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 14.625,56 27.173,57 16.9,58 11.912,59 33.924,60 15.703,61 29.062,62 18.055,63 12.755,64 36.308,65 16.769,66 5.209,67 5.217,68 3.925,69 17.612,70 4.921,71 6.747,72 4.168,73 3.241,74 2.341,75 11.073,76 2.988,77 2.071,78 2.086,79 2.026,80 2.018,86 0.84,87 1.2,88 1.23,89 0.044,90 0.88,91 0.043,92 -0.402,93 0.567,94 1.447,95 1.458,96 19,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.809,103 0.905,104 0.329,105 9,106 8,107 7,108 2.069,109 1.441,110 1.359,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 6,118 0.008,119 6,120 103,121 5.568,122 35.375,123 18.445,124 220.972,125 -0.64,126 -0.76,127 -0.89,128 0.279,129 0.019,130 -0.593,131 0.351,132 1.45,133 13,134 2.398,135 5.75,136 100.687,137 5.932,139 4.172,140 4.316,141 3.656,142 3.603,143 5.033,144 3.501,145 4.805,146 5.04,147 3.835,148 3.993,149 5.866,150 3.846,151 5.139,152 5.411,153 3.794,154 4.194,155 5.941,156 3.974,157 5.261,158 5.58,159 3.91,160 4.189,161 6.038,162 3.966,163 5.146,164 5.408,165 4.002,166 4.148,167 6.091,168 3.961,169 5.173,170 5.445,171 4,172 4.129,173 6.426,174 3.957,175 5.131,176 5.378,177 3.501,178 3.969,179 6.258,180 3.796,181 4.914,182 5.237,183 3.313,184 3.836,185 5.619,186 3.59,187 0.128,188 0.841,189 20.386,190 6.353,191 16.015,192 9.047,193 0.553,194 1.267,195 32.74,196 10.22,197 78.586,198 14.655,199 0.457,200 1.535,201 43.316,202 13.65,203 65.888,204 19.4,205 0.616,206 1.548,207 49.646,208 13.787,209 74.653,210 20.046,211 0.854,212 1.463,213 47.798,214 12.698,215 90.61,216 17.96,217 0.859,218 1.407,219 49.958,220 13.387,221 179.203,222 18.4,223 0.938,224 1.201,225 42.568,226 10.507,227 153.984,228 15.611,229 0.365,230 1.066,231 32.005,232 9.765,233 50.043,234 14.396,235 31,236 0.24,237 0.403,238 0.629,239 0.696,240 0.755,241 0.803,242 3.265,243 1.428,244 28.1,245 1,246 10,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 3,278 2,281 2,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 5,323 1,325 1,327 3,331 2,334 4,335 1,336 1,338 3,343 2,345 3,346 1,348 1,350 3,355 2,357 2,358 1,359 1,361 1150,362 15.474,363 15.474,364 15.474,365 15.474,366 15.474,367 14.929,368 9.954,369 9.837,370 15.773,371 11.892,372 11.892,373 11.892,374 11.892,375 11.892,376 10.958,377 9.826,378 4.759,379 12.388,380 4.55,381 3.563,382 2.199,383 1.796,384 1.438,385 1.149,386 3.885,388 1,389 610,393 2.16,394 35.296,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 55,403 325,404 4.691,405 4.459,406 4.131,407 3.62,408 6.444,409 4.007,410 3.098,411 3.138,412 1.2,413 10.154,414 2.81,415 3.611,416 3.492,417 5.278,418 3.368,419 2.385,420 2.755,422 6.771,423 2.323,424 2.982,425 2.343,426 4.392,427 2.921,428 1.921,429 1.98,431 4.423,432 1.921,433 2.92,434 1.918,435 3.927,436 2.759,437 1.778,438 1.92,440 3.825,441 1.726,442 2.695,443 1.687,444 3.741,445 2.677,446 1.679,447 1.694,449 3.326,450 1.67,451 2.345,452 1.353,453 3.491,454 2.327,455 1.328,456 1.34,458 2.569,459 1.326,460 1.9,461 1.025,462 3.18,463 1.875,464 0.879,465 0.888,467 1.645,468 0.874,469 1.395,470 0.749,471 2.969,472 1.362,473 0.372,474 0.376,476 0.674,477 0.367,478 1,479 0.633,480 2.748,481 0.849,482 -0.118,483 -0.118,484 -0.242,485 -0.112,486 1,487 0.188,488 2.506,489 0.769,490 -0.209,491 -0.217,492 -0.609,493 -0.201,494 0.897,495 0.1,496 2,497 0.721,498 -0.261,499 -0.287,500 -0.685,501 -0.255,502 0.868,503 -0.032,504 2,505 0.287,506 -0.689,507 -0.711,508 -1.31,509 -0.659,510 0.401,511 -0.376,512 2,514 -1,515 -1,517 -2,518 -0.9,519 0.357,520 -0.6,521 2,522 -0.002,523 -1,524 -1,526 -2.292,527 -0.9,528 11.967,529 0.479,530 0.859,531 0.034,532 18.75,533 0.75,534 4.5,535 0.18,536 14.25,537 0.57,538 31.066,539 1.243,540 33.333,541 0.521,542 13.994,543 0.56,544 2.745,545 0.11,546 8.811,547 0.352,548 0.103,549 0.084,550 0.655,551 1.891,552 1.09,553 1.676,554 0.699,555 1.458,556 0.594,557 1.247,558 1.103,559 1.218,560 0.373,561 1.186,562 0.9,563 1.204,564 0.932,565 0.907,566 0.948,567 0.813,568 0.989,569 1.151,570 1.042,571 1.052,572 0.872,573 1.11,574 1.252,575 1.312,576 0.805,577 0.959,578 0.872,579 0.863,580 0.751,581 0.896,582 0.834,583 0.882,584 0.731,585 0.912,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 6624,597 14023,598 1.749,599 60.9,600 14,603 2,604 2,605 2,607 1.676,608 1.596,609 3.505,610 0.312,611 92.811,612 1.45,613 2.437,614 3.801,615 4.204,616 4.562,617 4.851,618 3.003,619 3.894,620 4.606,621 3.824,622 1147.26,623 7.948,624 15499.4,625 384,626 1.6,627 4.512,628 0.313,629 0.008,630 0.072,631 0.028,632 0.012,633 0.01,634 0.009,635 0.554,636 0.33,637 2.903,638 125.612,639 0.076,640 -0.293,641 0.197,642 -0.128,643 -0.098,644 -0.058,645 0.245,646 0.031,647 -0.01,648 -0.038,649 0.314,650 -0.043,651 -0.107,652 -0.118,653 0.09,654 0.01,655 0.143,656 0.063,657 0.144,658 -0.008,659 0.077,660 0.007,661 0.024,662 -0.162,663 -0.05,664 0.297,665 0.058,666 0.436,667 0.059,668 -0.005,669 -0.019,670 0.014,671 0.029,672 0.029,673 -0.021,674 0.041,675 4.344,676 5.204,678 29.6,679 0.991,680 1.147,681 0.587,682 3.219,683 3.466,684 3.296,685 3.466,686 3.401,687 3.584,688 2.944,689 2.89,690 2.833,691 2.773,692 7.638,693 0.529,694 379.66,695 3.219,696 4.71,697 5.416,698 6.26,699 6.991,700 7.851,701 8.594,702 9.466,703 10.216,704 11.096,705 3.1,706 1,712 1,723 64,724 3,726 24,727 63,728 18,736 1,740 11,741 1,742 17,744 3,745 1,746 3,747 1,749 39,750 5,751 2,752 7,753 1,755 2,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 25,784 1,785 1,786 12,787 1,790 1,793 1,795 6.3,797 1,798 3,801 15.667,802 11.95,803 5.708,804 4.439,806 0.207,807 1.036,808 0.845,809 12.559,810 5.994,811 3.332,812 3.714,813 3.466,814 3.689,815 3.638,816 4.025,817 3.091,818 3.045,819 2.996,820 2.944,821 1,822 26,823 9.586,824 3.981,825 7.937,826 18.303,827 14.482,828 2.437,829 60.917,831 435.531,832 69.082,833 16.405,835 112.141,836 5.807,837 63.275,838 547.672,839 16.405,840 34.014,841 28.351,842 22.212,843 113.051,844 6.097}
{0 CHEMBL105596,1 1.134,2 2.788,3 1.655,4 2.872,5 -0.055,6 -0.167,7 6.429,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.867,16 0.737,17 0.689,18 1.468,19 0.966,20 0.043,21 -0.089,22 -0.214,23 -0.145,24 -0.111,25 -0.567,26 -0.431,27 -0.111,30 11.719,31 14.169,32 16.329,33 15.284,34 18.687,35 3.141,36 17.083,37 10.47,38 20.947,39 10.207,40 18.895,41 11.624,42 23.278,43 20.717,44 12.705,45 9.713,46 25.576,47 22.547,48 13.844,49 10.593,50 27.899,51 24.384,52 14.956,53 11.386,54 30.212,55 13.815,56 26.226,57 16.093,58 12.244,59 32.534,60 14.86,61 28.072,62 17.22,63 13.057,64 34.852,65 15.886,66 5.118,67 5.111,68 4.043,69 16.407,70 4.752,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.867,77 2.061,78 2.057,79 2.028,80 1.989,86 0.84,87 1.333,88 1.297,89 0.039,90 0.88,91 0.056,92 -0.485,93 0.577,94 1.486,95 1.495,96 13,97 5.764,98 6.331,99 7.339,100 8.031,101 8.955,102 1.79,103 0.791,104 0.273,105 6,106 5,107 4,108 2.048,109 1.395,110 1.329,111 3.158,112 3.158,113 15.31,114 16.435,115 17.549,116 3.158,117 2,118 0.009,119 3,120 84,121 5.099,122 22.586,123 15.871,124 139.407,125 -0.25,126 -0.39,127 -0.56,128 0.296,129 0.132,130 -0.977,131 0.954,132 1.409,133 11.455,134 1.687,135 2.847,136 84.535,137 5.773,139 4.028,140 4.178,141 3.313,142 3.375,143 4.997,144 3.321,145 4.634,146 4.876,147 3.585,148 3.754,149 5.636,150 3.645,151 4.931,152 5.199,153 3.509,154 3.953,155 5.724,156 3.771,157 5.078,158 5.404,159 3.622,160 3.912,161 5.867,162 3.739,163 4.902,164 5.16,165 3.593,166 3.815,167 5.902,168 3.699,169 4.895,170 5.166,171 3.715,172 3.759,173 6.152,174 3.654,175 4.82,176 5.054,177 3.231,178 3.576,179 5.96,180 3.474,181 4.536,182 4.822,183 3.058,184 3.496,185 5.349,186 3.317,187 0.049,188 0.675,189 14.039,190 4.783,191 9.165,192 7.297,193 0.55,194 0.991,195 24.808,196 7.408,197 55.882,198 11.605,199 0.36,200 1.187,201 31.543,202 9.822,203 48.294,204 15.405,205 0.553,206 1.152,207 35.402,208 9.287,209 63.329,210 15.552,211 0.76,212 1.032,213 32.191,214 7.992,215 68.107,216 12.955,217 0.724,218 0.943,219 31.51,220 7.97,221 124.563,222 12.925,223 0.864,224 0.781,225 30.035,226 6.191,227 115.577,228 10.213,229 0.282,230 0.738,231 20.924,232 6.146,233 36.866,234 9.788,235 26,236 0.243,237 0.445,238 0.698,239 0.764,240 0.808,241 0.82,242 3.144,243 1.199,244 29.1,245 1,246 7,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,272 1,273 2,276 3,278 2,281 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 2,327 2,331 1,334 1,335 1,336 1,338 3,343 2,345 1,346 1,348 1,350 2,355 2,357 1,358 1,359 1,361 780,362 13.767,363 13.767,364 13.767,365 13.767,366 13.767,367 13.405,368 13.335,369 8.864,370 14.082,371 10.403,372 10.403,373 10.403,374 10.403,375 10.403,376 9.8,377 15.897,378 4.291,379 10.897,380 4.372,381 3.197,382 1.728,383 1.346,384 1.092,385 1.019,386 3.76,388 1,389 469,393 1.959,394 26.919,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 49,403 252,404 4.146,405 3.677,406 3.743,407 3.594,408 5.456,409 3.516,410 2.563,411 2.882,412 2.186,413 7.322,414 2.43,415 3.544,416 3.487,417 4.885,418 3.195,419 2.224,420 2.704,421 1.2,422 5.693,423 2.123,424 2.944,425 2.318,426 4.325,427 2.874,428 1.88,429 1.94,430 0.366,431 4.302,432 1.868,433 2.86,434 2.013,435 3.862,436 2.699,437 1.726,438 1.855,440 3.694,441 1.657,442 2.532,443 1.754,444 3.501,445 2.482,446 1.486,447 1.523,449 2.914,450 1.474,451 2.044,452 1.291,453 3.112,454 1.977,455 1.002,456 1.023,458 1.863,459 0.97,460 1.46,461 0.801,462 2.919,463 1.38,464 0.423,465 0.429,467 0.75,468 0.4,469 1,470 0.701,471 2.566,472 0.811,473 -0.137,474 -0.137,476 -0.272,477 -0.129,478 0.902,479 0.436,480 2.188,481 0.769,482 -0.216,483 -0.224,484 -0.618,485 -0.208,486 0.846,487 0.1,488 2,489 0.64,490 -0.37,491 -0.417,492 -0.838,493 -0.364,494 0.405,495 0.049,496 2,497 0.17,498 -0.829,499 -0.882,500 -1.538,501 -0.821,502 0.272,503 -0.353,504 1.85,505 -0.001,506 -1,507 -1,508 -2,509 -0.9,511 -0.6,512 1.604,513 -0.1,514 -1,515 -1,517 -2.607,518 -0.9,520 -0.6,521 1.192,522 -0.1,523 -1,524 -1.237,525 -0.4,526 -3,527 -0.963,528 10.133,529 0.461,530 0.672,531 0.031,532 16.25,533 0.739,534 3,535 0.136,536 13.25,537 0.602,538 24.455,539 1.112,540 29.167,541 0.53,542 12.65,543 0.575,544 3.006,545 0.137,546 7.236,547 0.329,548 0.039,549 0.148,550 0.839,551 1.978,552 1.103,553 1.701,554 0.686,555 1.473,556 0.661,557 1.127,558 1.026,559 1.11,560 0.342,561 1.112,562 0.827,563 1.299,564 0.882,565 0.695,566 0.804,567 0.746,568 0.9,569 1.216,570 0.938,571 1.016,572 0.847,573 1.089,574 0.765,575 1.086,576 0.79,577 0.928,578 0.709,579 0.709,580 0.966,581 1.08,582 1.048,583 1.091,584 0.946,585 1.085,586 6,587 0.083,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 4529,597 9965,598 1.75,599 60,600 14,603 2,604 2,605 2,607 1.641,608 1.6,609 3.364,610 0.348,611 77.51,612 1.409,613 2.584,614 4.053,615 4.435,616 4.69,617 4.762,618 2.833,619 3.971,620 4.423,621 3.656,622 844.523,623 7.585,624 10299.8,625 317.975,626 1.62,627 4.338,628 0.286,629 0.007,630 0.068,631 0.028,632 0.013,633 0.011,634 0.009,635 0.512,636 0.33,637 2.77,638 105.411,639 -0.036,640 -0.39,641 0.004,642 -0.211,643 -0.042,644 -0.112,645 0.228,646 0.128,647 0.019,648 0.031,649 0.268,650 -0.005,651 -0.176,652 -0.214,653 0.091,654 -0.001,655 0.23,656 0.086,657 0.173,658 -0.076,659 0.129,660 -0.12,661 0.016,662 -0.174,663 -0.054,664 0.357,665 0.257,666 0.444,667 0.045,668 0.123,669 -0.09,670 -0.061,671 -0.083,672 -0.063,673 -0.073,674 -0.071,675 2.588,676 4.723,678 23.041,679 0.995,680 1.15,681 0.575,682 3.091,683 3.296,684 3.135,685 3.296,686 3.219,687 3.332,688 2.773,689 2.708,690 2.639,691 2.565,692 6.858,693 0.528,694 317.51,695 3.091,696 4.554,697 5.252,698 6.071,699 6.792,700 7.625,701 8.357,702 9.199,703 9.936,704 10.785,705 3.6,709 1,712 1,723 55,724 2,726 21,727 54,728 16,736 1,740 8,741 2,742 14,744 2,746 2,747 2,749 33,750 5,751 2,752 6,755 2,756 1,757 1,759 4,770 1,775 1,776 1,780 4,782 22,785 1,786 9,787 1,788 1,790 1,793 1,795 7.3,797 1,798 2,800 1,801 13.75,802 10.533,803 5.125,804 3.738,806 0.156,807 1.028,808 0.821,809 11.293,810 5.694,811 3.178,812 3.434,813 3.258,814 3.466,815 3.401,816 3.689,817 2.89,818 2.833,819 2.773,820 2.708,821 1,822 22,823 8.212,824 3.161,825 7.939,826 15.74,827 11.813,828 2.439,829 53.667,831 364.904,832 66.127,833 18.011,835 103.973,837 66.127,838 468.877,839 18.011,840 34.014,841 42.451,843 93.883,844 5.022}
{0 CHEMBL106227,1 1.109,2 2.357,3 1.433,4 2.553,5 -0.036,6 -0.123,7 6.447,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.669,17 0.657,18 1.246,19 1.015,20 0.035,21 -0.069,22 -0.147,23 -0.103,24 -0.058,25 -0.388,26 -0.292,27 -0.098,30 11.719,31 14.175,32 16.329,33 15.302,34 18.688,35 3.141,36 17.094,37 10.47,38 20.947,39 10.207,40 18.902,41 11.637,42 23.278,43 20.721,44 12.705,45 9.364,46 25.576,47 22.55,48 13.849,49 10.232,50 27.899,51 24.386,52 14.956,53 11.062,54 30.212,55 13.84,56 26.227,57 16.095,58 11.92,59 32.534,60 14.892,61 28.073,62 17.22,63 12.761,64 34.852,65 15.908,66 5.088,67 5.126,68 3.925,69 16.407,70 4.829,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.03,80 2.023,86 0.8,87 1.226,88 1.209,89 0.031,90 0.88,91 0.067,92 -0.326,93 0.474,94 1.147,95 1.325,96 25,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.812,103 0.8,104 0.292,105 12,106 11,107 10,108 2.081,109 1.446,110 1.361,111 3.158,112 3.158,113 15.31,114 16.436,115 17.549,116 3.158,117 8,118 0.007,119 9,120 96,121 5.657,122 22.984,123 19.313,124 216.962,125 -1.64,126 -1.71,127 -1.73,128 0.227,129 0.103,130 0.406,131 0.165,132 1.322,133 16.179,134 3.777,135 14.268,136 114.091,137 5.415,139 4.307,140 4.471,141 3.534,142 3.698,143 5.186,144 3.614,145 4.926,146 5.18,147 3.777,148 4.093,149 5.787,150 3.945,151 5.261,152 5.556,153 3.726,154 4.281,155 5.958,156 4.066,157 5.365,158 5.702,159 3.812,160 4.256,161 6.053,162 4.042,163 5.239,164 5.533,165 3.789,166 4.196,167 6.078,168 4.018,169 5.249,170 5.556,171 3.88,172 4.164,173 6.275,174 3.99,175 5.192,176 5.475,177 3.518,178 4.051,179 6.153,180 3.871,181 5.039,182 5.362,183 3.383,184 3.989,185 5.68,186 3.755,187 0.103,188 0.947,189 18.929,190 6.789,191 10.737,192 10.339,193 0.495,194 1.415,195 32.323,196 10.806,197 49.162,198 16.663,199 0.411,200 1.687,201 41.604,202 13.962,203 44.269,204 21.663,205 0.547,206 1.668,207 44.385,208 13.516,209 54.431,210 21.779,211 0.708,212 1.566,213 41.955,214 12.243,215 59.609,216 19.52,217 0.7,218 1.492,219 41.686,220 12.278,221 121.812,222 19.542,223 0.736,224 1.332,225 39.971,226 10.494,227 97.919,228 16.991,229 0.319,230 1.24,231 31.867,232 10.673,233 34.438,234 16.585,235 32,236 0.212,237 0.374,238 0.586,239 0.653,240 0.711,241 0.765,242 3.372,243 1.278,244 29.7,245 1,246 13,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 8,327 1,331 2,334 7,335 1,336 1,338 2,343 3,345 6,346 1,348 1,350 2,355 3,357 5,358 1,359 1,361 1554,362 18.01,363 18.01,364 18.01,365 18.01,366 18.01,367 17.648,368 14.641,369 11.864,370 18.244,371 13.403,372 13.403,373 13.403,374 13.403,375 13.403,376 12.8,377 17.97,378 5.791,379 13.777,380 4.888,381 3.88,382 2.558,383 2.142,384 1.778,385 1.447,386 4.006,388 1,389 859,393 2.75,394 25.824,395 1,396 0.83,397 0.83,398 0.6,399 1,400 0.83,401 0.5,402 60.5,403 453,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.965,425 2.307,426 4.325,427 2.954,428 1.955,429 1.964,430 0.247,431 4.302,432 1.953,433 2.927,434 1.966,435 3.952,436 2.829,437 1.834,438 1.921,440 3.897,441 1.823,442 2.817,443 1.862,444 3.814,445 2.712,446 1.727,447 1.814,449 3.605,450 1.686,451 2.615,452 1.685,453 3.598,454 2.582,455 1.582,456 1.61,458 3.155,459 1.578,460 2.347,461 1.437,462 3.33,463 2.318,464 1.32,465 1.338,467 2.579,468 1.316,469 2.027,470 1.13,471 3.09,472 1.995,473 1.001,474 1.014,476 1.915,477 0.993,478 1.67,479 0.81,480 2.939,481 1.634,482 0.645,483 0.652,484 1.207,485 0.636,486 1.29,487 0.758,488 2.683,489 1.254,490 0.269,491 0.27,492 0.497,493 0.264,494 1,495 0.485,496 2.422,497 0.881,498 -0.096,499 -0.096,500 -0.187,501 -0.093,502 0.909,503 0.326,504 2.136,505 0.769,506 -0.212,507 -0.22,508 -0.616,509 -0.204,510 0.894,511 0.098,512 2,513 0.686,514 -0.314,515 -0.341,517 -0.73,518 -0.308,519 0.528,520 -0.019,521 2,522 0.462,523 -0.55,524 -0.585,526 -1.058,527 -0.553,528 13.2,529 0.471,530 0.672,531 0.024,532 19.25,533 0.688,534 3,535 0.107,536 16.25,537 0.58,538 35.737,539 1.276,540 36.9,541 0.499,542 13.365,543 0.477,544 2.961,545 0.106,546 10.281,547 0.367,548 0.03,549 0.114,550 0.857,551 1.864,552 1.214,553 1.617,554 0.681,555 1.476,556 0.621,557 1.237,558 1.135,559 1.247,560 0.342,561 1.242,562 0.805,563 1.204,564 0.927,565 0.753,566 0.857,567 0.818,568 0.95,569 1.131,570 0.977,571 1.027,572 0.739,573 1.07,574 0.806,575 1.035,576 0.727,577 0.94,578 0.836,579 0.856,580 0.758,581 0.979,582 0.935,583 1.003,584 0.737,585 0.994,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 10639,597 19129,598 1.8,599 62.2,600 14,603 3,604 2,605 2,607 1.701,608 1.672,609 3.85,610 0.882,611 97.798,612 1.322,613 2.33,614 3.651,615 4.068,616 4.432,617 4.763,618 3.315,619 4.423,620 4.774,621 4.169,622 1575.89,623 8.251,624 25008.9,625 459.5,626 1.454,627 4.713,628 0.222,629 0.006,630 0.054,631 0.022,632 0.009,633 0.007,634 0.006,635 0.4,636 0.33,637 3.266,638 149.941,639 -0.027,640 -0.273,641 -0.005,642 -0.126,643 -0.029,644 -0.074,645 0.197,646 0.046,647 -0.051,648 -0.062,649 0.233,650 -0.084,651 -0.12,652 -0.146,653 0.118,654 -0.009,655 0.174,656 0.068,657 0.12,658 0.003,659 0.091,660 -0.071,661 -0.002,662 -0.096,663 -0.042,664 0.324,665 0.187,666 0.402,667 0.038,668 0.041,669 -0.023,670 -0.013,671 -0.004,672 -0.005,673 -0.022,674 -0.002,675 2.556,676 5,678 38.75,679 0.984,680 1.149,681 0.578,682 3.332,683 3.497,684 3.367,685 3.497,686 3.434,687 3.526,688 3.091,689 3.045,690 2.996,691 2.944,692 9.55,693 0.521,694 400.71,695 3.332,696 4.779,697 5.476,698 6.271,699 6.987,700 7.797,701 8.523,702 9.343,703 10.075,704 10.905,705 4.1,709 2,712 1,723 74,724 2,726 27,727 73,728 22,735 1,736 1,740 14,741 2,742 20,744 2,746 2,747 2,749 46,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 28,785 1,786 15,787 2,790 1,793 1,795 4.1,797 1,798 2,801 16.75,802 13.617,803 6.625,804 5.3,806 0.127,807 1.021,808 0.845,809 16.596,810 6.136,811 3.401,812 3.611,813 3.466,814 3.638,815 3.584,816 3.829,817 3.178,818 3.135,819 3.091,820 3.045,821 1,822 28,823 10.487,824 4.024,825 7.702,826 20.737,827 15.968,828 2.202,829 61.667,831 506.157,832 76.36,833 36.022,835 92.973,837 76.36,838 599.131,839 36.022,840 34.014,841 73.182,843 93.883,844 5.959}
{0 CHEMBL106274,1 1.129,2 2.478,3 1.509,4 2.672,5 -0.047,6 -0.145,7 6.441,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.67,17 0.66,18 1.287,19 1.016,20 0.038,21 -0.079,22 -0.173,23 -0.122,24 -0.068,25 -0.445,26 -0.346,27 -0.118,30 11.719,31 14.172,32 16.329,33 15.293,34 18.687,35 3.141,36 17.088,37 10.47,38 20.947,39 10.207,40 18.898,41 11.63,42 23.278,43 20.719,44 12.705,45 9.364,46 25.576,47 22.549,48 13.846,49 10.232,50 27.899,51 24.385,52 14.956,53 11.062,54 30.212,55 13.84,56 26.227,57 16.094,58 11.92,59 32.534,60 14.888,61 28.072,62 17.22,63 12.761,64 34.852,65 15.908,66 5.087,67 5.12,68 3.925,69 16.407,70 4.81,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.029,80 2.013,86 0.83,87 1.264,88 1.243,89 0.035,90 0.88,91 0.065,92 -0.377,93 0.517,94 1.285,95 1.367,96 19,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.809,103 0.817,104 0.286,105 9,106 8,107 7,108 2.071,109 1.43,110 1.33,111 3.158,112 3.158,113 15.31,114 16.436,115 17.549,116 3.158,117 5,118 0.008,119 6,120 91,121 5.385,122 22.876,123 17.626,124 176.393,125 -0.97,126 -1.07,127 -1.17,128 0.256,129 0.116,130 -0.263,131 0.069,132 1.359,133 13.84,134 2.409,135 5.802,136 100.288,137 5.517,139 4.183,140 4.347,141 3.426,142 3.558,143 5.094,144 3.483,145 4.795,146 5.049,147 3.68,148 3.95,149 5.698,150 3.814,151 5.122,152 5.41,153 3.623,154 4.143,155 5.858,156 3.938,157 5.241,158 5.578,159 3.718,160 4.115,161 5.962,162 3.911,163 5.097,164 5.384,165 3.691,166 4.045,167 5.99,168 3.884,169 5.109,170 5.41,171 3.792,172 4.008,173 6.204,174 3.851,175 5.043,176 5.316,177 3.389,178 3.874,179 6.072,180 3.714,181 4.863,182 5.183,183 3.233,184 3.8,185 5.546,186 3.576,187 0.087,188 0.827,189 16.638,190 5.762,191 9.557,192 8.89,193 0.475,194 1.225,195 28.573,196 9.153,197 46.608,198 14.295,199 0.387,200 1.456,201 36.902,202 11.93,203 44.171,204 18.735,205 0.531,206 1.432,207 39.882,208 11.468,209 53.895,210 18.879,211 0.691,212 1.336,213 37.235,214 10.219,215 58.834,216 16.58,217 0.665,218 1.259,219 36.972,220 10.236,221 117.451,222 16.622,223 0.743,224 1.102,225 35.358,226 8.465,227 101.674,228 14.047,229 0.302,230 1.013,231 27.225,232 8.642,233 33.515,234 13.661,235 29,236 0.225,237 0.406,238 0.638,239 0.709,240 0.767,241 0.814,242 3.264,243 1.251,244 29.2,245 1,246 10,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 5,327 1,331 2,334 4,335 1,336 1,338 2,343 3,345 3,346 1,348 1,350 2,355 3,357 2,358 1,359 1,361 1139,362 15.889,363 15.889,364 15.889,365 15.889,366 15.889,367 15.527,368 14.641,369 10.364,370 16.122,371 11.903,372 11.903,373 11.903,374 11.903,375 11.903,376 11.3,377 17.97,378 5.041,379 12.277,380 4.663,381 3.57,382 2.165,383 1.738,384 1.385,385 1.101,386 3.89,388 1,389 651,393 2.339,394 25.435,395 1,396 0.83,397 0.83,398 0.8,399 1,400 0.83,401 0.5,402 54.5,403 346,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.954,425 2.307,426 4.325,427 2.929,428 1.93,429 1.952,430 0.247,431 4.302,432 1.927,433 2.909,434 1.95,435 3.924,436 2.76,437 1.775,438 1.903,440 3.834,441 1.742,442 2.724,443 1.793,444 3.71,445 2.661,446 1.665,447 1.719,449 3.38,450 1.644,451 2.42,452 1.526,453 3.397,454 2.386,455 1.387,456 1.411,458 2.708,459 1.382,460 2.034,461 1.16,462 3.099,463 1.993,464 1.002,465 1.017,467 1.895,468 0.991,469 1.59,470 0.798,471 2.931,472 1.545,473 0.56,474 0.567,476 1.026,477 0.55,478 1.118,479 0.717,480 2.633,481 1.078,482 0.098,483 0.098,484 0.18,485 0.096,486 1,487 0.449,488 2.325,489 0.769,490 -0.207,491 -0.213,492 -0.57,493 -0.198,494 0.9,495 0.194,496 2,497 0.721,498 -0.263,499 -0.278,500 -0.625,501 -0.256,502 0.65,503 0.098,504 2,505 0.556,506 -0.462,507 -0.505,508 -0.935,509 -0.464,510 0.402,511 -0.223,512 2,513 0.143,514 -0.867,515 -0.908,517 -1.642,518 -0.87,519 0.216,520 -0.518,521 1.759,522 -0.001,523 -1,524 -1,526 -2,527 -0.9,528 11.7,529 0.468,530 0.672,531 0.027,532 17.75,533 0.71,534 3,535 0.12,536 14.75,537 0.59,538 30.086,539 1.203,540 33,541 0.508,542 12.963,543 0.519,544 2.961,545 0.118,546 8.781,547 0.351,548 0.034,549 0.128,550 0.857,551 1.917,552 1.185,553 1.636,554 0.683,555 1.472,556 0.619,557 1.202,558 1.097,559 1.206,560 0.341,561 1.201,562 0.821,563 1.238,564 0.919,565 0.727,566 0.836,567 0.792,568 0.944,569 1.157,570 0.971,571 1.03,572 0.754,573 1.084,574 0.786,575 1.04,576 0.745,577 0.93,578 0.81,579 0.825,580 0.798,581 0.978,582 0.937,583 0.999,584 0.78,585 0.99,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 7152,597 13698,598 1.778,599 61.5,600 14,603 3,604 2,605 2,607 1.673,608 1.639,609 3.629,610 0.966,611 88.356,612 1.359,613 2.453,614 3.857,615 4.285,616 4.638,617 4.922,618 3.053,619 4.214,620 4.609,621 3.935,622 1180.57,623 7.936,624 16522.2,625 391.454,626 1.535,627 4.538,628 0.25,629 0.007,630 0.06,631 0.025,632 0.01,633 0.009,634 0.008,635 0.45,636 0.33,637 2.997,638 127.295,639 -0.036,640 -0.318,641 -0.006,642 -0.146,643 -0.036,644 -0.084,645 0.199,646 0.082,647 -0.028,648 -0.032,649 0.237,650 -0.057,651 -0.138,652 -0.17,653 0.117,654 -0.015,655 0.195,656 0.077,657 0.139,658 -0.018,659 0.103,660 -0.088,661 -0.002,662 -0.117,663 -0.05,664 0.325,665 0.21,666 0.403,667 0.045,668 0.048,669 -0.033,670 -0.018,671 -0.006,672 -0.007,673 -0.031,674 -0.003,675 2.558,676 4.934,678 30.467,679 0.987,680 1.151,681 0.576,682 3.219,683 3.401,684 3.258,685 3.401,686 3.332,687 3.434,688 2.944,689 2.89,690 2.833,691 2.773,692 8.199,693 0.522,694 358.62,695 3.219,696 4.673,697 5.371,698 6.176,699 6.895,700 7.715,701 8.443,702 9.274,703 10.008,704 10.847,705 4.6,709 2,712 1,723 65,724 2,726 24,727 64,728 19,735 1,736 1,740 11,741 2,742 17,744 2,746 2,747 2,749 40,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 25,785 1,786 12,787 2,790 1,793 1,795 4.6,797 1,798 2,801 15.25,802 12.117,803 5.875,804 4.55,806 0.14,807 1.024,808 0.839,809 13.91,810 5.927,811 3.296,812 3.526,813 3.367,814 3.555,815 3.497,816 3.761,817 3.045,818 2.996,819 2.944,820 2.89,821 0.889,822 25,823 9.35,824 3.593,825 7.787,826 18.287,827 13.968,828 2.287,829 57.167,831 435.531,832 68.757,833 36.022,835 92.973,837 68.757,838 528.504,839 36.022,840 34.014,841 65.578,843 93.883,844 5.495}
{0 CHEMBL107027,1 1.121,2 2.454,3 1.371,4 2.65,5 -0.072,6 -0.117,7 6.727,10 6.747,11 4.168,12 3.241,13 2.341,14 11.073,15 2.988,16 0.721,17 0.734,18 1.286,19 1.096,20 0.05,21 -0.09,22 -0.167,23 -0.085,24 -0.115,25 -0.464,26 -0.347,27 -0.193,30 12.492,31 14.977,32 17.261,33 15.914,34 19.671,35 3.241,36 17.775,37 11.122,38 22.017,39 11.073,40 19.646,41 12.297,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 14.625,56 27.173,57 16.9,58 11.912,59 33.924,60 15.703,61 29.062,62 18.055,63 12.755,64 36.308,65 16.769,66 5.209,67 5.217,68 3.925,69 17.612,70 4.921,71 6.747,72 4.168,73 3.241,74 2.341,75 11.073,76 2.988,77 2.071,78 2.086,79 2.026,80 2.018,86 0.84,87 1.2,88 1.23,89 0.044,90 0.88,91 0.043,92 -0.402,93 0.567,94 1.447,95 1.458,96 19,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.809,103 0.905,104 0.329,105 9,106 8,107 7,108 2.069,109 1.441,110 1.359,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 6,118 0.008,119 6,120 103,121 5.568,122 35.375,123 18.445,124 220.972,125 -0.64,126 -0.76,127 -0.89,128 0.279,129 0.019,130 -0.593,131 0.351,132 1.45,133 13,134 2.398,135 5.75,136 100.687,137 5.932,139 4.172,140 4.316,141 3.656,142 3.603,143 5.033,144 3.501,145 4.805,146 5.04,147 3.835,148 3.993,149 5.866,150 3.846,151 5.139,152 5.411,153 3.794,154 4.194,155 5.941,156 3.974,157 5.261,158 5.58,159 3.91,160 4.189,161 6.038,162 3.966,163 5.146,164 5.408,165 4.002,166 4.148,167 6.091,168 3.961,169 5.173,170 5.445,171 4,172 4.129,173 6.426,174 3.957,175 5.131,176 5.378,177 3.501,178 3.969,179 6.258,180 3.796,181 4.914,182 5.237,183 3.313,184 3.836,185 5.619,186 3.59,187 0.128,188 0.841,189 20.386,190 6.353,191 16.015,192 9.047,193 0.553,194 1.267,195 32.74,196 10.22,197 78.586,198 14.655,199 0.457,200 1.535,201 43.316,202 13.65,203 65.888,204 19.4,205 0.616,206 1.548,207 49.646,208 13.787,209 74.653,210 20.046,211 0.854,212 1.463,213 47.798,214 12.698,215 90.61,216 17.96,217 0.859,218 1.407,219 49.958,220 13.387,221 179.203,222 18.4,223 0.938,224 1.201,225 42.568,226 10.507,227 153.984,228 15.611,229 0.365,230 1.066,231 32.005,232 9.765,233 50.043,234 14.396,235 31,236 0.24,237 0.403,238 0.629,239 0.696,240 0.755,241 0.803,242 3.265,243 1.428,244 28.1,245 1,246 10,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 3,278 2,281 2,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 5,323 1,325 1,327 3,331 2,334 4,335 1,336 1,338 3,343 2,345 3,346 1,348 1,350 3,355 2,357 2,358 1,359 1,361 1150,362 15.474,363 15.474,364 15.474,365 15.474,366 15.474,367 14.929,368 9.954,369 9.837,370 15.773,371 11.892,372 11.892,373 11.892,374 11.892,375 11.892,376 10.958,377 9.826,378 4.759,379 12.388,380 4.55,381 3.563,382 2.199,383 1.796,384 1.438,385 1.149,386 3.885,388 1,389 610,393 2.16,394 35.296,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 55,403 325,404 4.691,405 4.459,406 4.131,407 3.62,408 6.444,409 4.007,410 3.098,411 3.138,412 1.2,413 10.154,414 2.81,415 3.611,416 3.492,417 5.278,418 3.368,419 2.385,420 2.755,422 6.771,423 2.323,424 2.982,425 2.343,426 4.392,427 2.921,428 1.921,429 1.98,431 4.423,432 1.921,433 2.92,434 1.918,435 3.927,436 2.759,437 1.778,438 1.92,440 3.825,441 1.726,442 2.695,443 1.687,444 3.741,445 2.677,446 1.679,447 1.694,449 3.326,450 1.67,451 2.345,452 1.353,453 3.491,454 2.327,455 1.328,456 1.34,458 2.569,459 1.326,460 1.9,461 1.025,462 3.18,463 1.875,464 0.879,465 0.888,467 1.645,468 0.874,469 1.395,470 0.749,471 2.969,472 1.362,473 0.372,474 0.376,476 0.674,477 0.367,478 1,479 0.633,480 2.748,481 0.849,482 -0.118,483 -0.118,484 -0.242,485 -0.112,486 1,487 0.188,488 2.506,489 0.769,490 -0.209,491 -0.217,492 -0.609,493 -0.201,494 0.897,495 0.1,496 2,497 0.721,498 -0.261,499 -0.287,500 -0.685,501 -0.255,502 0.868,503 -0.032,504 2,505 0.287,506 -0.689,507 -0.711,508 -1.31,509 -0.659,510 0.401,511 -0.376,512 2,514 -1,515 -1,517 -2,518 -0.9,519 0.357,520 -0.6,521 2,522 -0.002,523 -1,524 -1,526 -2.292,527 -0.9,528 11.967,529 0.479,530 0.859,531 0.034,532 18.75,533 0.75,534 4.5,535 0.18,536 14.25,537 0.57,538 31.066,539 1.243,540 33.333,541 0.521,542 13.994,543 0.56,544 2.745,545 0.11,546 8.811,547 0.352,548 0.103,549 0.084,550 0.655,551 1.891,552 1.09,553 1.676,554 0.699,555 1.458,556 0.594,557 1.247,558 1.103,559 1.218,560 0.373,561 1.186,562 0.9,563 1.204,564 0.932,565 0.907,566 0.948,567 0.813,568 0.989,569 1.151,570 1.042,571 1.052,572 0.872,573 1.11,574 1.252,575 1.312,576 0.805,577 0.959,578 0.872,579 0.863,580 0.751,581 0.896,582 0.834,583 0.882,584 0.731,585 0.912,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 6624,597 14023,598 1.749,599 60.9,600 14,603 2,604 2,605 2,607 1.676,608 1.596,609 3.505,610 0.312,611 92.811,612 1.45,613 2.437,614 3.801,615 4.204,616 4.562,617 4.851,618 3.003,619 3.894,620 4.606,621 3.824,622 1147.26,623 7.948,624 15499.4,625 384,626 1.6,627 4.512,628 0.313,629 0.008,630 0.072,631 0.028,632 0.012,633 0.01,634 0.009,635 0.554,636 0.33,637 2.903,638 125.612,639 0.076,640 -0.293,641 0.197,642 -0.128,643 -0.098,644 -0.058,645 0.245,646 0.031,647 -0.01,648 -0.038,649 0.314,650 -0.043,651 -0.107,652 -0.118,653 0.09,654 0.01,655 0.143,656 0.063,657 0.144,658 -0.008,659 0.077,660 0.007,661 0.024,662 -0.162,663 -0.05,664 0.297,665 0.058,666 0.436,667 0.059,668 -0.005,669 -0.019,670 0.014,671 0.029,672 0.029,673 -0.021,674 0.041,675 4.344,676 5.204,678 29.6,679 0.991,680 1.147,681 0.587,682 3.219,683 3.466,684 3.296,685 3.466,686 3.401,687 3.584,688 2.944,689 2.89,690 2.833,691 2.773,692 7.638,693 0.529,694 379.66,695 3.219,696 4.71,697 5.416,698 6.26,699 6.991,700 7.851,701 8.594,702 9.466,703 10.216,704 11.096,705 3.1,706 1,712 1,723 64,724 3,726 24,727 63,728 18,736 1,740 11,741 1,742 17,744 3,745 1,746 3,747 1,749 39,750 5,751 2,752 7,753 1,755 2,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 25,784 1,785 1,786 12,787 1,790 1,793 1,795 6.3,797 1,798 3,801 15.667,802 11.95,803 5.708,804 4.439,806 0.207,807 1.036,808 0.845,809 12.559,810 5.994,811 3.332,812 3.714,813 3.466,814 3.689,815 3.638,816 4.025,817 3.091,818 3.045,819 2.996,820 2.944,821 1,822 26,823 9.586,824 3.981,825 7.937,826 18.303,827 14.482,828 2.437,829 60.917,831 435.531,832 69.082,833 16.405,835 112.141,836 5.807,837 63.275,838 547.672,839 16.405,840 34.014,841 28.351,842 22.212,843 113.051,844 5.222}
{0 CHEMBL114113,1 1.064,2 2.269,3 1.359,4 2.502,5 -0.018,6 -0.07,7 6.736,10 6.747,11 4.213,12 3.241,13 2.341,14 11.073,15 3.168,16 0.799,17 0.74,18 1.514,19 0.993,20 0.044,21 -0.054,22 -0.13,23 -0.143,24 -0.189,25 -0.416,26 -0.311,27 -0.111,30 12.492,31 14.979,32 17.261,33 15.92,34 19.671,35 3.241,36 17.779,37 11.122,38 22.017,39 11.073,40 19.648,41 12.301,42 24.406,43 21.523,44 13.428,45 9.343,46 26.775,47 23.403,48 14.593,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 15.214,56 27.173,57 16.9,58 11.912,59 33.924,60 16.348,61 29.062,62 18.055,63 12.755,64 36.308,65 17.476,66 5.247,67 5.225,68 3.925,69 17.612,70 5.128,71 6.747,72 4.213,73 3.241,74 2.341,75 11.073,76 3.168,77 2.05,78 2.05,79 2.018,80 2.022,86 0.83,87 1.183,88 1.2,89 0.039,90 0.88,91 0.072,92 -0.387,93 0.497,94 1.217,95 1.424,96 25,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.801,103 0.723,104 0.305,105 12,106 11,107 10,108 2.08,109 1.445,110 1.358,111 3.794,112 3.794,113 17.429,114 18.746,115 20.065,116 3.794,117 8,118 0.007,119 9,120 111,121 5.916,122 23.072,123 20.821,124 259.974,125 -2.28,126 -2.32,127 -2.28,128 0.24,129 0.102,130 1.052,131 1.106,132 1.414,133 16.172,134 3.648,135 13.306,136 115.31,137 5.928,139 4.315,140 4.458,141 3.797,142 3.733,143 5.186,144 3.637,145 4.955,146 5.178,147 3.979,148 4.109,149 6.063,150 3.962,151 5.248,152 5.521,153 3.91,154 4.312,155 5.987,156 4.077,157 5.366,158 5.675,159 4.039,160 4.303,161 6.172,162 4.075,163 5.273,164 5.531,165 4.098,166 4.259,167 6.179,168 4.058,169 5.253,170 5.516,171 4.125,172 4.241,173 6.503,174 4.054,175 5.277,176 5.527,177 3.655,178 4.093,179 6.331,180 3.924,181 5.051,182 5.359,183 3.501,184 4.015,185 5.75,186 3.774,187 0.169,188 0.912,189 23.764,190 7.513,191 20.51,192 10.31,193 1.043,194 1.366,195 36.928,196 11.957,197 106.901,198 16.497,199 0.525,200 1.649,201 47.784,202 16.275,203 56.477,204 21.64,205 0.82,206 1.645,207 55.152,208 16.391,209 85.989,210 22.027,211 1.11,212 1.53,213 53.702,214 15.264,215 94.265,216 19.696,217 1.125,218 1.509,219 54.278,220 15.788,221 191.042,222 19.862,223 1.17,224 1.34,225 49.084,226 12.255,227 151.724,228 17.528,229 0.434,230 1.251,231 36.791,232 11.966,233 49.541,234 16.834,235 35,236 0.227,237 0.378,238 0.591,239 0.653,240 0.711,241 0.765,242 3.406,243 1.385,244 28.4,245 1,246 13,249 3,250 2,251 1,261 1,269 4,270 2,271 1,272 3,273 3,276 4,278 1,281 1,282 1,283 1,289 2,290 1,291 1,292 5,295 1,297 2,299 1,300 1,302 2,304 3,305 3,306 3,309 1,310 2,311 2,312 1,314 2,315 3,318 3,319 1,320 1,322 8,323 1,327 3,331 1,334 7,335 2,336 1,338 4,343 2,345 6,346 2,348 1,350 4,355 2,357 5,358 2,359 1,361 1717,362 18.303,363 18.303,364 18.303,365 18.303,366 18.303,367 17.913,368 10.513,369 11.837,370 18.537,371 13.892,372 13.892,373 13.892,374 13.892,375 13.892,376 13.228,377 9.361,378 5.759,379 14.305,380 4.796,381 3.853,382 2.531,383 2.142,384 1.778,385 1.447,386 4.038,388 1,389 890,393 2.661,394 38.66,395 1,396 0.83,397 0.83,398 0.8,399 1,400 0.83,401 0.5,402 64.167,403 469,404 4.467,405 3.636,406 4.126,407 3.5,408 6.444,409 4.019,410 3.098,411 3.135,412 1.2,413 10.154,414 2.834,415 3.608,416 3.275,417 5.278,418 3.364,419 2.385,420 2.752,422 6.771,423 2.314,424 2.976,425 2.4,426 4.392,427 2.956,428 1.957,429 1.974,431 4.423,432 1.955,433 2.953,434 1.971,435 3.959,436 2.827,437 1.835,438 1.952,440 3.907,441 1.822,442 2.829,443 1.876,444 3.845,445 2.736,446 1.768,447 1.828,449 3.636,450 1.682,451 2.627,452 1.704,453 3.68,454 2.61,455 1.619,456 1.626,458 3.205,459 1.603,460 2.359,461 1.452,462 3.475,463 2.335,464 1.351,465 1.356,467 2.639,468 1.327,469 2.037,470 1.132,471 3.229,472 2.005,473 1.027,474 1.032,476 1.974,477 1,478 1.676,479 0.779,480 3.026,481 1.639,482 0.665,483 0.668,484 1.25,485 0.644,486 1.292,487 0.742,488 2.837,489 1.256,490 0.279,491 0.28,492 0.517,493 0.272,494 1,495 0.351,496 2.678,497 0.883,498 -0.096,499 -0.096,500 -0.19,501 -0.093,502 0.91,503 0.173,504 2.392,505 0.769,506 -0.202,507 -0.207,508 -0.601,509 -0.191,510 0.895,511 0.094,512 2,513 0.711,514 -0.245,515 -0.26,517 -0.657,518 -0.233,519 0.561,520 -0.084,521 2,522 0.466,523 -0.524,524 -0.53,526 -1.009,527 -0.519,528 13.9,529 0.479,530 0.859,531 0.03,532 20,533 0.69,534 3,535 0.103,536 17,537 0.586,538 38.296,539 1.321,540 38.6,541 0.522,542 14.984,543 0.517,544 2.905,545 0.1,546 10.651,547 0.367,548 0.101,549 0.072,550 1.002,551 1.886,552 1.047,553 1.838,554 0.848,555 1.477,556 0.56,557 1.161,558 0.973,559 1.052,560 0.306,561 1.181,562 0.817,563 1.212,564 0.945,565 0.916,566 1.068,567 0.849,568 0.911,569 1.151,570 1.03,571 0.986,572 0.831,573 1.19,574 1.257,575 1.572,576 0.787,577 1.037,578 0.771,579 0.739,580 0.759,581 0.978,582 0.89,583 0.919,584 0.747,585 0.99,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 11292,597 23166,598 1.782,599 60.8,600 14,603 2,604 2,605 2,607 1.711,608 1.642,609 3.818,610 0.262,611 104.618,612 1.414,613 2.357,614 3.678,615 4.068,616 4.432,617 4.763,618 3.306,619 4.418,620 4.822,621 4.152,622 1685.61,623 8.356,624 26924.1,625 459.5,626 1.496,627 4.745,628 0.268,629 0.006,630 0.063,631 0.025,632 0.01,633 0.008,634 0.007,635 0.477,636 0.33,637 3.22,638 156.011,639 -0.167,640 -0.303,641 0.21,642 -0.242,643 -0.137,644 -0.075,645 0.456,646 0.069,647 0.034,648 0.002,649 0.428,650 -0.061,651 -0.127,652 -0.085,653 0.111,654 -0.004,655 0.141,656 0.019,657 0.115,658 -0.091,659 0.089,660 0.014,661 0.082,662 -0.167,663 -0.005,664 0.366,665 0.048,666 0.505,667 -0.005,668 0.065,669 -0.03,670 -0.009,671 -0.009,672 -0.002,673 -0.03,674 -0.002,675 5.052,676 5.104,678 40.987,679 0.992,680 1.146,681 0.588,682 3.367,683 3.584,684 3.434,685 3.584,686 3.526,687 3.689,688 3.135,689 3.091,690 3.045,691 2.996,692 9.449,693 0.528,694 438.64,695 3.367,696 4.844,697 5.549,698 6.375,699 7.102,700 7.946,701 8.685,702 9.542,703 10.288,704 11.156,705 1.4,712 1,723 74,724 2,726 28,727 73,728 21,736 1,740 14,741 1,742 20,744 2,746 2,747 1,748 1,749 45,750 6,751 2,752 8,753 1,755 1,756 1,757 1,759 6,762 1,763 1,770 1,776 2,780 4,782 29,785 2,786 15,788 2,790 1,793 1,795 8.1,796 1,797 1,798 2,799 2,801 17.667,802 13.6,803 6.708,804 5.204,805 1,806 0.123,807 1.02,808 0.843,809 16.251,810 6.201,811 3.434,812 3.714,813 3.526,814 3.714,815 3.664,816 3.97,817 3.219,818 3.178,819 3.135,820 3.091,821 1,822 30,823 11.236,824 4.677,825 7.873,826 21.289,827 16.598,828 2.373,829 68.806,831 516.011,832 74.571,835 139.067,836 9.853,837 74.571,838 645.224,840 34.014,841 39.647,842 37.132,843 112.698,844 5.444}
{0 CHEMBL12070,1 0.893,2 0.851,3 1.007,4 0.807,5 0.041,6 0.077,7 7.662,8 1,9 176.112,10 7.675,11 4.515,12 3.572,13 4.582,14 14.03,15 3.389,16 0.999,17 0.991,18 1.007,19 0.945,20 0.09,21 0.012,22 -0.039,23 0.022,24 0.077,25 0.171,26 0.157,27 0.072,28 1,29 1,30 14.244,31 16.895,32 19.329,33 17.63,34 21.91,35 3.572,36 19.569,37 12.698,38 24.432,39 14.03,40 21.52,41 13.928,42 27.005,43 23.48,44 15.127,45 16.473,46 29.566,47 25.447,48 16.352,49 18.455,50 32.149,51 27.42,52 17.568,53 19.587,54 34.732,55 17.098,56 29.399,57 18.795,58 21.459,59 37.325,60 18.287,61 31.382,62 20.022,63 22.681,64 39.923,65 19.474,66 5.645,67 5.572,68 8.602,69 21.755,70 5.366,71 7.675,72 4.515,73 3.572,74 4.582,75 14.03,76 3.389,77 2.008,78 2.023,79 2.016,80 1.982,81 1.946,82 4.263,83 6.402,84 8.433,85 5,86 0.4,87 1.13,88 1.081,89 0.023,90 0.5,91 0.028,92 0.175,93 0.112,94 0.271,95 1.083,96 33,97 9.52,98 10.151,99 12.48,100 13.333,101 15.461,102 1.799,103 0.755,104 0.224,105 15,106 13,107 12,108 2.082,109 1.449,110 1.372,111 4.581,112 4.581,113 20.102,114 21.582,115 23.056,116 4.581,117 12,118 0.022,119 11,120 276,121 8.307,122 75.069,123 50.235,124 394.925,125 -4.44,126 -4.37,127 -4.12,128 0.187,129 -0.018,130 3.212,131 10.314,132 1.809,133 31.761,134 1.34,135 1.797,136 242.014,137 7.775,138 0.143,139 4.973,140 5.085,141 4.751,142 4.42,143 6.021,144 4.375,145 5.584,146 5.74,147 5.011,148 4.807,149 6.97,150 4.724,151 5.856,152 6.067,153 5.094,154 4.967,155 6.952,156 4.854,157 5.992,158 6.212,159 5.116,160 5.011,161 7.223,162 4.888,163 5.955,164 6.164,165 5.126,166 5.003,167 7.217,168 4.882,169 5.985,170 6.198,171 5.121,172 4.988,173 7.228,174 4.855,175 5.923,176 6.147,177 5.205,178 4.981,179 7.224,180 4.841,181 5.932,182 6.128,183 5.186,184 4.932,185 7.391,186 4.831,187 0.825,188 1.838,189 41.095,190 14.099,191 105.153,192 16.026,193 2.854,194 2.77,195 71.467,196 24.325,197 316.723,198 28.017,199 2.731,200 3.308,201 100.591,202 29.775,203 305.497,204 36.726,205 3.998,206 3.424,207 118.578,208 32.891,209 485.929,210 39.304,211 3.827,212 3.355,213 120.065,214 33.065,215 462.069,216 38.002,217 4.247,218 3.28,219 121.026,220 32.855,221 501.865,222 37.85,223 3.858,224 3.245,225 122.645,226 32.809,227 476.377,228 37.716,229 4.413,230 3.095,231 117.586,232 30.764,233 586.727,234 34.645,235 100,236 0.251,237 0.52,238 0.711,239 0.785,240 0.822,241 0.853,242 4.221,243 1.187,244 28.6,245 3,246 14,248 1,250 6,251 4,252 1,258 1,259 1,260 1,261 3,263 1,264 1,265 1,266 1,267 1,269 8,270 4,272 11,273 4,275 1,276 13,277 1,278 3,280 1,281 6,282 4,283 1,284 5,285 1,286 4,287 2,289 1,291 9,292 7,293 2,294 2,295 8,296 2,297 3,298 1,299 2,303 5,304 7,305 3,307 9,308 2,309 3,310 1,312 1,314 8,315 4,316 3,317 1,318 10,319 1,320 2,321 2,322 11,323 2,324 1,326 9,327 9,328 6,329 9,330 4,331 5,332 4,333 1,334 8,337 8,338 6,339 4,340 1,341 13,342 3,343 3,344 2,345 8,346 1,347 1,349 10,350 7,351 4,352 1,353 11,354 2,355 2,356 4,357 7,360 1,361 17217,362 43.025,363 43.025,364 43.025,365 43.025,366 43.025,367 40.873,368 32.717,369 25.447,370 43.959,371 34.42,372 34.42,373 34.42,374 34.42,375 34.42,376 30.779,377 30.585,378 12.045,379 35.991,380 5.247,381 3.311,382 1.938,383 1.405,384 1.135,385 0.911,386 4.894,389 4436,390 473.589,391 263.731,392 398.364,393 5.205,394 143.55,395 0.25,396 0.33,397 0.33,398 0.7,399 1,400 0.17,402 154.5,403 2128,404 4.644,405 4.829,406 4.628,407 3.858,408 7.339,409 4.419,410 3.431,411 3.976,412 2.008,413 12.494,414 3.351,415 4.626,416 3.722,417 6.989,418 4.339,419 3.353,420 3.739,421 1.907,422 11.913,423 3.318,424 4.426,425 3.627,426 6.952,427 4.266,428 3.324,429 3.724,430 1.133,431 11.738,432 3.146,433 4.419,434 3.572,435 6.644,436 4.107,437 3.144,438 3.552,439 1.041,440 10.672,441 3.007,442 4.204,443 3.412,444 6.394,445 3.912,446 2.939,447 3.454,448 0.499,449 9.839,450 2.881,451 4.1,452 3.22,453 6.346,454 3.861,455 2.885,456 3.315,457 0.359,458 9.721,459 2.77,460 3.669,461 3.149,462 5.9,463 3.408,464 2.407,465 2.911,466 0.149,467 8.022,468 2.396,469 3.657,470 3.032,471 5.492,472 3.308,473 2.381,474 2.834,476 6.749,477 2.257,478 3.535,479 2.939,480 5.239,481 3.269,482 2.266,483 2.651,484 6.076,485 2.2,486 3.146,487 2.924,488 5.035,489 2.953,490 1.956,491 2.324,492 5.873,493 1.952,494 3.058,495 2.569,496 4.955,497 2.829,498 1.902,499 2.176,500 4.957,501 1.814,502 3.03,503 2.238,504 4.822,505 2.826,506 1.9,507 2.112,508 4.899,509 1.75,510 2.95,511 1.97,512 4.196,513 2.763,514 1.802,515 1.95,517 3.898,518 1.646,519 2.806,520 1.953,521 4.088,522 2.575,523 1.601,524 1.806,526 3.673,527 1.555,528 31.633,529 0.472,530 2.262,531 0.034,532 62,533 0.925,534 17.5,535 0.261,536 44.5,537 0.664,538 101.16,539 1.51,540 82.967,541 0.624,542 69.092,543 1.031,544 10.155,545 0.152,546 21.341,547 0.319,548 0.126,549 0.187,550 1.05,551 1.683,552 0.823,553 1.684,554 0.893,555 1.175,556 0.536,557 1.155,558 0.843,559 0.991,560 0.444,561 1.096,562 0.834,563 1.2,564 0.919,565 0.965,566 0.925,567 0.938,568 1.068,569 1.134,570 1.253,571 1.046,572 1.139,573 0.926,574 0.99,575 0.912,576 1.14,577 0.966,578 1.034,579 1.286,580 1.105,581 1.009,582 1.017,583 1.073,584 1.185,585 0.951,586 18,587 0.661,588 8.778,589 6.09,590 4.038,591 2.32,592 2.071,593 1.701,594 1.204,595 0.928,596 135257,597 396565,598 1.919,599 49.6,600 16,601 1,602 2,603 10,604 2,605 2,607 1.909,608 1.752,609 4.782,610 5.694,611 240.536,612 1.809,613 3.744,614 5.117,615 5.65,616 5.92,617 6.144,618 4.31,619 5.786,620 6.028,621 5.093,622 11259.8,623 10.777,624 344411,625 938.353,626 1.714,627 5.95,628 0.257,629 0.008,630 0.062,631 0.04,632 0.017,633 0.012,634 0.011,635 0.542,637 1.882,638 457.988,639 -0.252,640 -0.221,641 0.227,642 -0.215,643 -0.186,644 0.007,645 0.424,646 0.036,647 0.075,648 0.023,649 0.336,650 -0.048,651 -0.126,652 -0.092,653 0.054,654 0.053,655 0.042,656 0.054,657 0.045,658 0.066,659 -0.042,660 -0.037,661 -0.088,662 0.016,663 -0.04,664 0.01,665 0.033,666 -0.035,667 0.003,668 -0.041,669 0.141,670 -0.039,671 0.072,672 0.014,673 0.142,674 0.012,675 6.387,676 5.797,677 0.254,678 175.848,679 1.023,680 1.145,681 0.628,682 4.263,683 4.615,684 4.754,685 4.942,686 5.05,687 5.136,688 5.303,689 5.429,690 5.434,691 5.505,692 17.399,693 0.589,694 1034.09,695 4.263,696 5.832,697 6.655,698 7.548,699 8.4,700 9.301,701 10.17,702 11.077,703 11.958,704 12.87,705 5.3,708 1,709 2,710 1,711 3,713 2,714 2,715 3,716 1,717 1,718 10,719 1,723 133,724 16,726 70,727 136,728 38,729 5,732 4,733 5,736 3,737 1,738 3,739 1,740 18,741 8,742 30,743 1,744 6,746 6,747 3,748 3,749 66,750 24,751 10,752 29,753 4,754 1,755 7,758 0.75,759 18,760 2,761 1,762 3,763 3,765 1,766 2,767 1,768 1,769 2,772 1,776 6,777 2,778 3,779 1,780 3,782 67,783 1,785 6,786 20,787 2,788 6,789 1,790 5,792 2,795 13.5,796 6,798 6,799 6,801 38.25,802 22.933,803 14.681,804 8.114,805 3,806 1.9,807 1.217,808 0.881,809 22.952,810 10.649,811 4.407,812 4.9,813 5.192,814 5.62,815 5.935,816 6.223,817 6.576,818 6.914,819 6.932,820 7.146,821 0.952,822 98,823 26.158,824 3.835,825 8.223,826 46.842,827 38.918,828 2.723,829 182.417,831 682.032,832 149.399,833 121.174,835 415.727,836 55.07,837 117.18,838 1074.91,839 121.174,840 26.476,841 90.393,842 266.791,843 301.823,844 7.699}
{0 CHEMBL12261,1 0.866,2 0.775,3 0.927,4 0.765,5 0.275,6 0.098,7 7.661,8 1,9 51.172,10 7.674,11 4.518,12 3.571,13 2.513,14 14.023,15 3.37,16 1.159,17 1.412,18 0.895,19 0.964,20 0.076,21 0.209,22 -0.007,23 0.022,24 0.024,25 -0.02,26 0.001,27 0.003,28 1,29 1,30 13.155,31 15.872,32 18.473,33 16.346,34 21.132,35 3.571,36 18.366,37 11.451,38 23.764,39 14.023,40 20.394,41 12.741,42 26.409,43 22.425,44 14,45 10.113,46 29.047,47 24.459,48 15.278,49 11.073,50 31.689,51 26.495,52 16.547,53 11.968,54 34.329,55 15.794,56 28.532,57 17.821,58 12.908,59 36.97,60 17.011,61 30.568,62 19.093,63 13.816,64 39.611,65 18.224,66 5.545,67 5.56,68 4.281,69 21.255,70 5.348,71 7.674,72 4.518,73 3.571,74 2.513,75 14.023,76 3.37,77 1.987,78 2.023,79 2.016,80 1.956,81 1.946,82 3.932,83 5.9,84 7.835,85 2,86 0.74,87 1.072,88 1.018,89 0.012,90 0.75,91 -0.097,92 -0.02,93 0.26,94 0.626,95 0.752,96 27,97 5.674,98 6.347,99 7.439,100 8.245,101 9.246,102 1.762,103 0.581,104 0.257,105 13,106 12,107 11,108 2.082,109 1.449,110 1.371,111 3.722,112 3.722,113 17.086,114 18.401,115 19.714,116 3.722,117 9,118 0.009,119 10,120 29,121 4.472,122 11.481,123 10.664,124 60.687,125 -5.69,126 -5.56,127 -5.18,128 0.133,129 -0.001,130 4.459,131 19.884,132 1.185,133 13.333,134 6.021,135 36.257,136 86.091,137 5.428,139 4.019,140 4.161,141 3.278,142 3.472,143 4.828,144 3.385,145 4.632,146 4.864,147 3.421,148 3.817,149 5.361,150 3.656,151 4.915,152 5.208,153 3.507,154 3.93,155 5.63,156 3.732,157 4.929,158 5.227,159 3.328,160 3.896,161 5.609,162 3.684,163 4.861,164 5.164,165 3.191,166 3.842,167 5.449,168 3.607,169 4.812,170 5.138,171 3.104,172 3.758,173 5.362,174 3.511,175 4.695,176 5.01,177 3.039,178 3.66,179 5.273,180 3.425,181 4.616,182 4.929,183 2.971,184 3.577,185 5.208,186 3.346,187 0.061,188 0.684,189 14.073,190 5.898,191 7.063,192 8.239,193 0.293,194 1.032,195 23.627,196 8.984,197 24.203,198 12.944,199 0.441,200 1.207,201 29.403,202 10.568,203 35.433,204 15.588,205 0.337,206 1.173,207 29.24,208 10.213,209 33.593,210 15.136,211 0.271,212 1.115,213 26.925,214 9.793,215 22.618,216 14.501,217 0.235,218 1.033,219 24.922,220 9.115,221 20.552,222 13.57,223 0.216,224 0.929,225 22.462,226 8.176,227 18.909,228 12.141,229 0.206,230 0.854,231 20.814,232 7.494,233 18.134,234 11.137,235 25,236 0.204,237 0.303,238 0.458,239 0.55,240 0.638,241 0.719,242 3.099,243 1.282,244 32.7,245 1,246 13,249 1,250 1,261 1,272 1,273 1,281 3,292 3,304 3,315 3,322 8,327 3,334 7,338 3,345 6,350 3,357 5,361 671,362 14.424,363 14.424,364 14.424,365 14.424,366 14.424,367 14.308,368 6.216,369 9.348,370 14.681,371 10.249,372 10.249,373 10.249,374 10.249,375 10.249,376 9.976,377 5.961,378 4.328,379 10.537,380 4.596,381 4.02,382 3.123,383 2.584,384 2.077,385 1.608,386 3.732,388 1,389 553,393 2.222,394 15.585,395 0.75,396 0.83,397 0.83,398 0.4,399 1,400 0.83,401 0.5,402 45,403 280,404 4.625,405 4.249,406 3.103,407 3.044,408 4.92,409 2.953,410 1.953,411 2.127,412 0.965,413 4.607,414 1.953,415 2.949,416 1.953,417 3.989,418 2.822,419 1.83,420 1.949,421 0.257,422 3.896,423 1.817,424 2.805,425 1.814,426 3.898,427 2.721,428 1.767,429 1.805,431 3.598,432 1.662,433 2.579,434 1.596,435 3.716,436 2.568,437 1.576,438 1.579,440 3.131,441 1.552,442 2.285,443 1.461,444 3.45,445 2.278,446 1.284,447 1.285,449 2.527,450 1.274,451 1.94,452 1.321,453 3.122,454 1.932,455 0.94,456 0.94,458 1.831,459 0.931,460 1.577,461 1.041,462 3,463 1.558,464 0.577,465 0.577,467 1.112,468 0.562,469 1.476,470 0.793,471 2.908,472 1.23,473 0.324,474 0.338,476 0.527,477 0.287,478 1.228,479 0.463,480 2.676,481 1.115,482 0.148,483 0.156,484 0.233,485 0.142,486 0.922,487 0.079,488 2.255,489 0.831,490 -0.149,491 -0.156,492 -0.272,493 -0.144,494 0.576,495 -0.201,496 1.816,497 0.519,498 -0.468,499 -0.482,500 -0.871,501 -0.458,502 0.212,503 -0.367,504 1.551,505 0.173,506 -0.824,507 -0.836,508 -1.572,509 -0.813,511 -0.547,512 1.375,513 -0.096,514 -1,515 -1,517 -2.305,518 -0.889,519 -0.074,520 -0.778,521 1.226,522 -0.164,523 -1.167,524 -1.182,526 -2.898,527 -1.165,528 10,529 0.476,530 0.251,531 0.012,532 13.25,533 0.631,534 1.5,535 0.071,536 11.75,537 0.56,538 25.201,539 1.2,540 27.2,541 0.495,542 5.46,543 0.26,544 1.503,545 0.072,546 8.746,547 0.416,548 0.05,549 0.05,550 0.763,551 1.582,552 1.157,553 1.561,554 0.598,555 1.425,556 0.847,557 1.307,558 1.18,559 1.311,560 0.583,561 1.29,562 0.526,563 1.075,564 0.942,565 1.043,566 0.946,567 0.977,568 1.031,569 1.043,570 1.039,571 1.058,572 0.691,573 0.916,574 0.876,575 0.921,576 0.68,577 0.921,578 0.958,579 0.962,580 0.833,581 0.955,582 0.936,583 0.958,584 0.825,585 0.96,586 3,587 0.053,588 1.667,589 0.917,590 0.41,591 0.191,592 0.137,593 0.103,594 0.081,595 0.065,596 5178,597 9079,598 1.909,599 61.8,600 5,605 2,607 1.617,608 1.813,609 3.682,610 -0.844,611 65.188,612 1.185,613 1.762,614 2.658,615 3.197,616 3.705,617 4.174,618 3.118,619 3.916,620 4.361,621 3.877,622 814.143,623 7.402,624 10177.2,625 317.975,626 1.118,627 4.327,628 0.143,629 0.005,630 0.04,631 0.022,632 0.007,633 0.006,634 0.005,635 0.325,636 0.67,637 3.557,638 101.932,639 0.028,640 -0.112,641 0.03,642 -0.099,643 0.021,644 -0.041,645 0.09,646 -0.128,647 -0.111,648 -0.136,649 0.097,650 -0.148,651 -0.064,652 -0.057,653 -0.096,654 0.024,655 -0.055,656 0.019,657 -0.01,658 -0.063,659 -0.049,660 -0.09,661 -0.054,662 -0.044,663 -0.073,664 -0.004,665 0.03,666 -0.006,667 0.031,669 -0.026,670 -0.001,673 -0.026,674 0.003,675 1.856,676 4.481,677 0.143,678 22.617,679 0.982,680 1.14,681 0.587,682 3.091,683 3.258,684 3.332,685 3.258,686 3.045,687 2.89,688 2.833,689 2.773,690 2.708,691 2.639,692 7.803,693 0.529,694 298.52,695 3.091,696 4.533,697 5.313,698 6.125,699 6.948,700 7.79,701 8.641,702 9.506,703 10.376,704 11.257,723 55,724 1,726 21,727 55,728 18,732 1,733 1,736 1,739 1,740 13,741 1,742 17,743 1,744 1,746 1,747 1,749 34,750 3,752 3,758 1,759 3,771 1,777 1,778 1,780 2,782 21,786 14,788 2,792 1,795 5.5,798 1,799 1,800 1,801 11.583,802 10,803 5.208,804 4.188,806 0.078,807 1.014,808 0.866,809 9.947,810 5.68,811 3.135,812 3.332,813 3.466,814 3.367,815 3.091,816 2.944,817 2.89,818 2.833,819 2.773,820 2.708,821 0.889,822 23,823 7.875,824 3.076,825 7.496,826 15.961,827 12.73,828 1.996,829 41.917,830 0.002,831 400.217,832 64.441,835 47.145,837 64.441,838 447.362,840 19.708,841 37.541,843 43.336,844 7.046}
{0 CHEMBL12394,1 0.873,2 0.793,3 0.927,4 0.781,5 0.252,6 0.077,7 7.637,8 1,9 48.572,10 7.65,11 4.508,12 3.56,13 2.423,14 13.885,15 3.362,16 0.968,17 0.997,18 0.68,19 0.961,20 0.069,21 0.158,22 -0.014,23 -0.001,25 -0.023,26 0.001,27 0.003,28 1,29 1,30 13.108,31 15.809,32 18.406,33 16.313,34 21.052,35 3.56,36 18.332,37 11.423,38 23.675,39 13.885,40 20.358,41 12.709,42 26.31,43 22.388,44 13.966,45 9.719,46 28.939,47 24.42,48 15.24,49 10.635,50 31.57,51 26.453,52 16.507,53 11.499,54 34.201,55 15.763,56 28.487,57 17.778,58 12.399,59 36.832,60 16.978,61 30.521,62 19.046,63 13.274,64 39.463,65 18.188,66 5.526,67 5.549,68 4.104,69 20.817,70 5.34,71 7.65,72 4.508,73 3.56,74 2.423,75 13.885,76 3.362,77 1.987,78 2.023,79 2.016,80 1.956,81 1.946,82 3.932,83 5.9,84 7.828,85 1,86 0.74,87 1.05,88 1.012,89 0.013,90 0.75,91 -0.068,92 -0.024,93 0.258,94 0.619,95 0.663,96 27,97 5.437,98 6.111,99 7.138,100 7.928,101 8.878,102 1.761,103 0.558,104 0.259,105 13,106 12,107 11,108 2.082,109 1.449,110 1.371,111 3.704,112 3.704,113 17.021,114 18.331,115 19.64,116 3.704,117 9,118 0.01,119 10,120 26,121 4.359,122 10.891,123 10.295,124 60.112,125 -5.45,126 -5.33,127 -4.98,128 0.123,129 -0.001,130 4.222,131 17.821,132 1.196,133 12.7,134 5.77,135 33.298,136 81.322,137 5.471,139 3.966,140 4.106,141 3.221,142 3.427,143 4.805,144 3.34,145 4.567,146 4.796,147 3.378,148 3.782,149 5.386,150 3.616,151 4.893,152 5.19,153 3.433,154 3.889,155 5.641,156 3.682,157 4.878,158 5.187,159 3.188,160 3.829,161 5.543,162 3.596,163 4.783,164 5.103,165 3.103,166 3.744,167 5.376,168 3.502,169 4.695,170 5.01,171 3.039,172 3.66,173 5.308,174 3.425,175 4.616,176 4.929,177 2.971,178 3.577,179 5.245,180 3.346,181 4.53,182 4.841,183 2.899,184 3.486,185 5.179,186 3.26,187 0.064,188 0.65,189 13.247,190 5.614,191 6.607,192 7.813,193 0.244,194 0.994,195 22.147,196 8.689,197 35.413,198 12.491,199 0.447,200 1.163,201 28.635,202 10.2,203 39.5,204 15.105,205 0.308,206 1.104,207 27.44,208 9.678,209 33.454,210 14.41,211 0.233,212 1.014,213 24.505,214 8.944,215 23.668,216 13.317,217 0.22,218 0.929,219 22.572,220 8.176,221 22.43,222 12.167,223 0.21,224 0.853,225 20.914,226 7.494,227 21.563,228 11.16,229 0.2,230 0.777,231 19.257,232 6.812,233 20.696,234 10.153,235 24,236 0.209,237 0.318,238 0.434,239 0.534,240 0.628,241 0.714,242 3.053,243 1.288,244 32.7,245 1,246 13,250 1,261 1,269 1,270 1,273 1,274 1,276 1,279 1,281 2,284 1,286 1,289 1,292 2,297 1,299 1,304 2,309 1,312 1,315 2,320 1,322 8,323 1,327 2,331 1,334 7,335 1,338 2,343 1,345 6,346 1,350 2,355 1,357 5,358 1,361 582,362 13.554,363 13.554,364 13.554,365 13.554,366 13.554,367 13.385,368 5.204,369 8.827,370 13.66,371 9.821,372 9.821,373 9.821,374 9.821,375 9.821,376 9.563,377 5.504,378 4.165,379 10.008,380 4.505,381 3.879,382 3.212,383 2.642,384 2.105,385 1.609,386 3.683,388 1,389 503,393 2.23,394 17.325,395 0.75,396 0.83,397 0.83,398 0.4,399 1,400 0.83,401 0.5,402 43,403 254,404 4.611,405 4.223,406 2.997,407 2.982,408 4.679,409 2.952,410 1.952,411 1.996,412 0.922,413 3.914,414 1.952,415 2.944,416 1.953,417 3.989,418 2.813,419 1.813,420 1.942,422 3.793,423 1.813,424 2.803,425 1.814,426 3.897,427 2.613,428 1.614,429 1.801,431 3.581,432 1.604,433 2.578,434 1.596,435 3.714,436 2.522,437 1.54,438 1.577,440 3.128,441 1.485,442 2.284,443 1.321,444 3.446,445 2.276,446 1.283,447 1.284,449 2.527,450 1.27,451 1.94,452 1.045,453 3.104,454 1.932,455 0.94,456 0.94,458 1.828,459 0.93,460 1.574,461 0.811,462 3,463 1.556,464 0.57,465 0.571,467 1.097,468 0.56,469 1.23,470 0.522,471 2.708,472 1.185,473 0.212,474 0.214,476 0.407,477 0.204,478 0.922,479 0.34,480 2.304,481 0.852,482 -0.113,483 -0.115,484 -0.214,485 -0.108,486 0.591,487 0.036,488 2.131,489 0.525,490 -0.456,491 -0.459,492 -0.851,493 -0.444,494 0.407,495 -0.353,496 1.797,497 0.173,498 -0.821,499 -0.823,500 -1.567,501 -0.806,502 0.173,503 -0.513,504 1.386,505 -0.01,506 -1,507 -1,508 -2,509 -0.888,511 -0.76,512 1.23,513 -0.096,514 -1,515 -1.166,517 -2.308,518 -0.97,519 -0.169,520 -1.094,521 1,522 -0.183,523 -1.171,524 -1.346,526 -2.985,527 -1.166,528 9.5,529 0.475,530 0.289,531 0.014,532 12.5,533 0.625,534 1.5,535 0.075,536 11,537 0.55,538 23.755,539 1.188,540 25.9,541 0.498,542 4.826,543 0.241,544 1.277,545 0.064,546 8.435,547 0.422,548 0.053,549 0.053,550 0.806,551 1.501,552 1.168,553 1.487,554 0.719,555 1.387,556 0.578,557 1.409,558 1.155,559 1.414,560 0.384,561 1.366,562 0.528,563 1.05,564 0.95,565 1.014,566 0.958,567 0.988,568 0.944,569 0.895,570 0.951,571 0.951,572 0.738,573 0.957,574 0.918,575 0.963,576 0.723,577 0.964,578 0.955,579 0.959,580 0.859,581 0.952,582 0.939,583 0.954,584 0.85,585 0.957,586 3,587 0.053,588 1.444,589 0.917,590 0.285,591 0.191,592 0.137,593 0.103,594 0.081,595 0.065,596 4587,597 8428,598 1.904,599 61.5,600 2,603 1,605 2,607 1.602,608 1.805,609 3.617,610 -0.37,611 62.181,612 1.196,613 1.822,614 2.489,615 3.058,616 3.595,617 4.091,618 3.084,619 3.622,620 4.292,621 3.83,622 727.752,623 7.257,624 8788.21,625 296.423,626 1.154,627 4.253,628 0.15,629 0.005,630 0.044,631 0.018,632 0.008,633 0.007,634 0.006,635 0.329,636 0.67,637 3.552,638 95.524,639 -0.019,640 -0.031,641 0.005,642 -0.026,643 -0.022,644 -0.009,645 0.136,646 -0.197,647 -0.118,648 -0.202,649 0.203,650 -0.194,651 -0.055,652 -0.051,653 -0.075,654 0.003,655 -0.064,656 -0.003,657 -0.029,658 -0.007,659 0.007,660 0.013,661 0.008,662 -0.009,663 0.013,664 -0.016,665 0.002,666 -0.018,667 0.003,669 -0.031,670 -0.001,671 -0.001,673 -0.032,674 0.003,675 2.444,676 3.891,677 0.15,678 21.1,679 0.983,680 1.14,681 0.587,682 3.045,683 3.219,684 3.258,685 3.135,686 2.89,687 2.833,688 2.773,689 2.708,690 2.639,691 2.565,692 7.595,693 0.53,694 284.49,695 3.045,696 4.489,697 5.263,698 6.071,699 6.889,700 7.724,701 8.57,702 9.427,703 10.292,704 11.165,723 52,724 1,726 20,727 52,728 17,732 1,733 1,736 1,739 1,740 13,741 1,742 16,743 1,744 1,746 1,747 1,749 32,750 3,751 1,752 3,758 1,759 3,770 1,776 1,777 1,778 1,780 1,782 20,785 1,786 14,788 1,792 1,795 5.8,797 1,798 1,799 1,801 11.083,802 9.033,803 4.875,804 4.029,806 0.081,807 1.015,808 0.855,809 9.126,810 5.595,811 3.091,812 3.296,813 3.367,814 3.258,815 2.944,816 2.89,817 2.833,818 2.773,819 2.708,820 2.639,821 1,822 21,823 7.51,824 2.998,825 7.621,826 15.128,827 12.254,828 2.121,829 42.417,830 0.002,831 364.904,832 47.276,835 78.828,837 47.276,838 443.732,840 8.825,841 37.541,843 79.738,844 7.398}
{0 CHEMBL12618,1 0.873,2 0.793,3 0.927,4 0.781,5 0.252,6 0.077,7 7.637,8 1,9 48.572,10 7.65,11 4.508,12 3.56,13 2.423,14 13.885,15 3.362,16 0.968,17 0.997,18 0.68,19 0.961,20 0.069,21 0.158,22 -0.014,23 -0.001,25 -0.023,26 0.001,27 0.003,28 1,29 1,30 13.108,31 15.809,32 18.406,33 16.313,34 21.052,35 3.56,36 18.332,37 11.423,38 23.675,39 13.885,40 20.358,41 12.709,42 26.31,43 22.388,44 13.966,45 9.719,46 28.939,47 24.42,48 15.24,49 10.635,50 31.57,51 26.453,52 16.507,53 11.499,54 34.201,55 15.763,56 28.487,57 17.778,58 12.399,59 36.832,60 16.978,61 30.521,62 19.046,63 13.274,64 39.463,65 18.188,66 5.526,67 5.549,68 4.104,69 20.817,70 5.34,71 7.65,72 4.508,73 3.56,74 2.423,75 13.885,76 3.362,77 1.987,78 2.023,79 2.016,80 1.956,81 1.946,82 3.932,83 5.9,84 7.828,85 1,86 0.74,87 1.05,88 1.012,89 0.013,90 0.75,91 -0.068,92 -0.024,93 0.258,94 0.619,95 0.663,96 27,97 5.437,98 6.111,99 7.138,100 7.928,101 8.878,102 1.761,103 0.558,104 0.259,105 13,106 12,107 11,108 2.082,109 1.449,110 1.371,111 3.704,112 3.704,113 17.021,114 18.331,115 19.64,116 3.704,117 9,118 0.01,119 10,120 26,121 4.359,122 10.891,123 10.295,124 60.112,125 -5.45,126 -5.33,127 -4.98,128 0.123,129 -0.001,130 4.222,131 17.821,132 1.196,133 12.7,134 5.77,135 33.298,136 81.322,137 5.471,139 3.966,140 4.106,141 3.221,142 3.427,143 4.805,144 3.34,145 4.567,146 4.796,147 3.378,148 3.782,149 5.386,150 3.616,151 4.893,152 5.19,153 3.433,154 3.889,155 5.641,156 3.682,157 4.878,158 5.187,159 3.188,160 3.829,161 5.543,162 3.596,163 4.783,164 5.103,165 3.103,166 3.744,167 5.376,168 3.502,169 4.695,170 5.01,171 3.039,172 3.66,173 5.308,174 3.425,175 4.616,176 4.929,177 2.971,178 3.577,179 5.245,180 3.346,181 4.53,182 4.841,183 2.899,184 3.486,185 5.179,186 3.26,187 0.064,188 0.65,189 13.247,190 5.614,191 6.607,192 7.813,193 0.244,194 0.994,195 22.147,196 8.689,197 35.413,198 12.491,199 0.447,200 1.163,201 28.635,202 10.2,203 39.5,204 15.105,205 0.308,206 1.104,207 27.44,208 9.678,209 33.454,210 14.41,211 0.233,212 1.014,213 24.505,214 8.944,215 23.668,216 13.317,217 0.22,218 0.929,219 22.572,220 8.176,221 22.43,222 12.167,223 0.21,224 0.853,225 20.914,226 7.494,227 21.563,228 11.16,229 0.2,230 0.777,231 19.257,232 6.812,233 20.696,234 10.153,235 24,236 0.209,237 0.318,238 0.434,239 0.534,240 0.628,241 0.714,242 3.053,243 1.288,244 32.7,245 1,246 13,250 1,261 1,269 1,270 1,273 1,274 1,276 1,279 1,281 2,284 1,286 1,289 1,292 2,297 1,299 1,304 2,309 1,312 1,315 2,320 1,322 8,323 1,327 2,331 1,334 7,335 1,338 2,343 1,345 6,346 1,350 2,355 1,357 5,358 1,361 582,362 13.554,363 13.554,364 13.554,365 13.554,366 13.554,367 13.385,368 5.204,369 8.827,370 13.66,371 9.821,372 9.821,373 9.821,374 9.821,375 9.821,376 9.563,377 5.504,378 4.165,379 10.008,380 4.505,381 3.879,382 3.212,383 2.642,384 2.105,385 1.609,386 3.683,388 1,389 503,393 2.23,394 17.325,395 0.75,396 0.83,397 0.83,398 0.4,399 1,400 0.83,401 0.5,402 43,403 254,404 4.611,405 4.223,406 2.997,407 2.982,408 4.679,409 2.952,410 1.952,411 1.996,412 0.922,413 3.914,414 1.952,415 2.944,416 1.953,417 3.989,418 2.813,419 1.813,420 1.942,422 3.793,423 1.813,424 2.803,425 1.814,426 3.897,427 2.613,428 1.614,429 1.801,431 3.581,432 1.604,433 2.578,434 1.596,435 3.714,436 2.522,437 1.54,438 1.577,440 3.128,441 1.485,442 2.284,443 1.321,444 3.446,445 2.276,446 1.283,447 1.284,449 2.527,450 1.27,451 1.94,452 1.045,453 3.104,454 1.932,455 0.94,456 0.94,458 1.828,459 0.93,460 1.574,461 0.811,462 3,463 1.556,464 0.57,465 0.571,467 1.097,468 0.56,469 1.23,470 0.522,471 2.708,472 1.185,473 0.212,474 0.214,476 0.407,477 0.204,478 0.922,479 0.34,480 2.304,481 0.852,482 -0.113,483 -0.115,484 -0.214,485 -0.108,486 0.591,487 0.036,488 2.131,489 0.525,490 -0.456,491 -0.459,492 -0.851,493 -0.444,494 0.407,495 -0.353,496 1.797,497 0.173,498 -0.821,499 -0.823,500 -1.567,501 -0.806,502 0.173,503 -0.513,504 1.386,505 -0.01,506 -1,507 -1,508 -2,509 -0.888,511 -0.76,512 1.23,513 -0.096,514 -1,515 -1.166,517 -2.308,518 -0.97,519 -0.169,520 -1.094,521 1,522 -0.183,523 -1.171,524 -1.346,526 -2.985,527 -1.166,528 9.5,529 0.475,530 0.289,531 0.014,532 12.5,533 0.625,534 1.5,535 0.075,536 11,537 0.55,538 23.755,539 1.188,540 25.9,541 0.498,542 4.826,543 0.241,544 1.277,545 0.064,546 8.435,547 0.422,548 0.053,549 0.053,550 0.806,551 1.501,552 1.168,553 1.487,554 0.719,555 1.387,556 0.578,557 1.409,558 1.155,559 1.414,560 0.384,561 1.366,562 0.528,563 1.05,564 0.95,565 1.014,566 0.958,567 0.988,568 0.944,569 0.895,570 0.951,571 0.951,572 0.738,573 0.957,574 0.918,575 0.963,576 0.723,577 0.964,578 0.955,579 0.959,580 0.859,581 0.952,582 0.939,583 0.954,584 0.85,585 0.957,586 3,587 0.053,588 1.444,589 0.917,590 0.285,591 0.191,592 0.137,593 0.103,594 0.081,595 0.065,596 4587,597 8428,598 1.904,599 61.5,600 2,603 1,605 2,607 1.602,608 1.805,609 3.617,610 -0.37,611 62.181,612 1.196,613 1.822,614 2.489,615 3.058,616 3.595,617 4.091,618 3.084,619 3.622,620 4.292,621 3.83,622 727.752,623 7.257,624 8788.21,625 296.423,626 1.154,627 4.253,628 0.15,629 0.005,630 0.044,631 0.018,632 0.008,633 0.007,634 0.006,635 0.329,636 0.67,637 3.552,638 95.524,639 -0.019,640 -0.031,641 0.005,642 -0.026,643 -0.022,644 -0.009,645 0.136,646 -0.197,647 -0.118,648 -0.202,649 0.203,650 -0.194,651 -0.055,652 -0.051,653 -0.075,654 0.003,655 -0.064,656 -0.003,657 -0.029,658 -0.007,659 0.007,660 0.013,661 0.008,662 -0.009,663 0.013,664 -0.016,665 0.002,666 -0.018,667 0.003,669 -0.031,670 -0.001,671 -0.001,673 -0.032,674 0.003,675 2.444,676 3.891,677 0.15,678 21.1,679 0.983,680 1.14,681 0.587,682 3.045,683 3.219,684 3.258,685 3.135,686 2.89,687 2.833,688 2.773,689 2.708,690 2.639,691 2.565,692 7.595,693 0.53,694 284.49,695 3.045,696 4.489,697 5.263,698 6.071,699 6.889,700 7.724,701 8.57,702 9.427,703 10.292,704 11.165,723 52,724 1,726 20,727 52,728 17,732 1,733 1,736 1,739 1,740 13,741 1,742 16,743 1,744 1,746 1,747 1,749 32,750 3,751 1,752 3,758 1,759 3,770 1,776 1,777 1,778 1,780 1,782 20,785 1,786 14,788 1,792 1,795 5.8,797 1,798 1,799 1,801 11.083,802 9.033,803 4.875,804 4.029,806 0.081,807 1.015,808 0.855,809 9.126,810 5.595,811 3.091,812 3.296,813 3.367,814 3.258,815 2.944,816 2.89,817 2.833,818 2.773,819 2.708,820 2.639,821 1,822 21,823 7.51,824 2.998,825 7.621,826 15.128,827 12.254,828 2.121,829 42.417,830 0.002,831 364.904,832 47.276,835 78.828,837 47.276,838 443.732,840 8.825,841 37.541,843 79.738,844 7.523}
{0 CHEMBL12812,1 0.866,2 0.775,3 0.927,4 0.765,5 0.275,6 0.098,7 7.661,8 1,9 51.172,10 7.674,11 4.518,12 3.571,13 2.513,14 14.023,15 3.37,16 1.159,17 1.412,18 0.895,19 0.964,20 0.076,21 0.209,22 -0.007,23 0.022,24 0.024,25 -0.02,26 0.001,27 0.003,28 1,29 1,30 13.155,31 15.872,32 18.473,33 16.346,34 21.132,35 3.571,36 18.366,37 11.451,38 23.764,39 14.023,40 20.394,41 12.741,42 26.409,43 22.425,44 14,45 10.113,46 29.047,47 24.459,48 15.278,49 11.073,50 31.689,51 26.495,52 16.547,53 11.968,54 34.329,55 15.794,56 28.532,57 17.821,58 12.908,59 36.97,60 17.011,61 30.568,62 19.093,63 13.816,64 39.611,65 18.224,66 5.545,67 5.56,68 4.281,69 21.255,70 5.348,71 7.674,72 4.518,73 3.571,74 2.513,75 14.023,76 3.37,77 1.987,78 2.023,79 2.016,80 1.956,81 1.946,82 3.932,83 5.9,84 7.835,85 2,86 0.74,87 1.072,88 1.018,89 0.012,90 0.75,91 -0.097,92 -0.02,93 0.26,94 0.626,95 0.752,96 27,97 5.674,98 6.347,99 7.439,100 8.245,101 9.246,102 1.762,103 0.581,104 0.257,105 13,106 12,107 11,108 2.082,109 1.449,110 1.371,111 3.722,112 3.722,113 17.086,114 18.401,115 19.714,116 3.722,117 9,118 0.009,119 10,120 29,121 4.472,122 11.481,123 10.664,124 60.687,125 -5.69,126 -5.56,127 -5.18,128 0.133,129 -0.001,130 4.459,131 19.884,132 1.185,133 13.333,134 6.021,135 36.257,136 86.091,137 5.428,139 4.019,140 4.161,141 3.278,142 3.472,143 4.828,144 3.385,145 4.632,146 4.864,147 3.421,148 3.817,149 5.361,150 3.656,151 4.915,152 5.208,153 3.507,154 3.93,155 5.63,156 3.732,157 4.929,158 5.227,159 3.328,160 3.896,161 5.609,162 3.684,163 4.861,164 5.164,165 3.191,166 3.842,167 5.449,168 3.607,169 4.812,170 5.138,171 3.104,172 3.758,173 5.362,174 3.511,175 4.695,176 5.01,177 3.039,178 3.66,179 5.273,180 3.425,181 4.616,182 4.929,183 2.971,184 3.577,185 5.208,186 3.346,187 0.061,188 0.684,189 14.073,190 5.898,191 7.063,192 8.239,193 0.293,194 1.032,195 23.627,196 8.984,197 24.203,198 12.944,199 0.441,200 1.207,201 29.403,202 10.568,203 35.433,204 15.588,205 0.337,206 1.173,207 29.24,208 10.213,209 33.593,210 15.136,211 0.271,212 1.115,213 26.925,214 9.793,215 22.618,216 14.501,217 0.235,218 1.033,219 24.922,220 9.115,221 20.552,222 13.57,223 0.216,224 0.929,225 22.462,226 8.176,227 18.909,228 12.141,229 0.206,230 0.854,231 20.814,232 7.494,233 18.134,234 11.137,235 25,236 0.204,237 0.303,238 0.458,239 0.55,240 0.638,241 0.719,242 3.099,243 1.282,244 32.7,245 1,246 13,249 1,250 1,261 1,272 1,273 1,281 3,292 3,304 3,315 3,322 8,327 3,334 7,338 3,345 6,350 3,357 5,361 671,362 14.424,363 14.424,364 14.424,365 14.424,366 14.424,367 14.308,368 6.216,369 9.348,370 14.681,371 10.249,372 10.249,373 10.249,374 10.249,375 10.249,376 9.976,377 5.961,378 4.328,379 10.537,380 4.596,381 4.02,382 3.123,383 2.584,384 2.077,385 1.608,386 3.732,388 1,389 553,393 2.222,394 15.585,395 0.75,396 0.83,397 0.83,398 0.4,399 1,400 0.83,401 0.5,402 45,403 280,404 4.625,405 4.249,406 3.103,407 3.044,408 4.92,409 2.953,410 1.953,411 2.127,412 0.965,413 4.607,414 1.953,415 2.949,416 1.953,417 3.989,418 2.822,419 1.83,420 1.949,421 0.257,422 3.896,423 1.817,424 2.805,425 1.814,426 3.898,427 2.721,428 1.767,429 1.805,431 3.598,432 1.662,433 2.579,434 1.596,435 3.716,436 2.568,437 1.576,438 1.579,440 3.131,441 1.552,442 2.285,443 1.461,444 3.45,445 2.278,446 1.284,447 1.285,449 2.527,450 1.274,451 1.94,452 1.321,453 3.122,454 1.932,455 0.94,456 0.94,458 1.831,459 0.931,460 1.577,461 1.041,462 3,463 1.558,464 0.577,465 0.577,467 1.112,468 0.562,469 1.476,470 0.793,471 2.908,472 1.23,473 0.324,474 0.338,476 0.527,477 0.287,478 1.228,479 0.463,480 2.676,481 1.115,482 0.148,483 0.156,484 0.233,485 0.142,486 0.922,487 0.079,488 2.255,489 0.831,490 -0.149,491 -0.156,492 -0.272,493 -0.144,494 0.576,495 -0.201,496 1.816,497 0.519,498 -0.468,499 -0.482,500 -0.871,501 -0.458,502 0.212,503 -0.367,504 1.551,505 0.173,506 -0.824,507 -0.836,508 -1.572,509 -0.813,511 -0.547,512 1.375,513 -0.096,514 -1,515 -1,517 -2.305,518 -0.889,519 -0.074,520 -0.778,521 1.226,522 -0.164,523 -1.167,524 -1.182,526 -2.898,527 -1.165,528 10,529 0.476,530 0.251,531 0.012,532 13.25,533 0.631,534 1.5,535 0.071,536 11.75,537 0.56,538 25.201,539 1.2,540 27.2,541 0.495,542 5.46,543 0.26,544 1.503,545 0.072,546 8.746,547 0.416,548 0.05,549 0.05,550 0.763,551 1.582,552 1.157,553 1.561,554 0.598,555 1.425,556 0.847,557 1.307,558 1.18,559 1.311,560 0.583,561 1.29,562 0.526,563 1.075,564 0.942,565 1.043,566 0.946,567 0.977,568 1.031,569 1.043,570 1.039,571 1.058,572 0.691,573 0.916,574 0.876,575 0.921,576 0.68,577 0.921,578 0.958,579 0.962,580 0.833,581 0.955,582 0.936,583 0.958,584 0.825,585 0.96,586 3,587 0.053,588 1.667,589 0.917,590 0.41,591 0.191,592 0.137,593 0.103,594 0.081,595 0.065,596 5178,597 9079,598 1.909,599 61.8,600 5,605 2,607 1.617,608 1.813,609 3.682,610 -0.844,611 65.188,612 1.185,613 1.762,614 2.658,615 3.197,616 3.705,617 4.174,618 3.118,619 3.916,620 4.361,621 3.877,622 814.143,623 7.402,624 10177.2,625 317.975,626 1.118,627 4.327,628 0.143,629 0.005,630 0.04,631 0.022,632 0.007,633 0.006,634 0.005,635 0.325,636 0.67,637 3.557,638 101.932,639 0.028,640 -0.112,641 0.03,642 -0.099,643 0.021,644 -0.041,645 0.09,646 -0.128,647 -0.111,648 -0.136,649 0.097,650 -0.148,651 -0.064,652 -0.057,653 -0.096,654 0.024,655 -0.055,656 0.019,657 -0.01,658 -0.063,659 -0.049,660 -0.09,661 -0.054,662 -0.044,663 -0.073,664 -0.004,665 0.03,666 -0.006,667 0.031,669 -0.026,670 -0.001,673 -0.026,674 0.003,675 1.856,676 4.481,677 0.143,678 22.617,679 0.982,680 1.14,681 0.587,682 3.091,683 3.258,684 3.332,685 3.258,686 3.045,687 2.89,688 2.833,689 2.773,690 2.708,691 2.639,692 7.803,693 0.529,694 298.52,695 3.091,696 4.533,697 5.313,698 6.125,699 6.948,700 7.79,701 8.641,702 9.506,703 10.376,704 11.257,723 55,724 1,726 21,727 55,728 18,732 1,733 1,736 1,739 1,740 13,741 1,742 17,743 1,744 1,746 1,747 1,749 34,750 3,752 3,758 1,759 3,771 1,777 1,778 1,780 2,782 21,786 14,788 2,792 1,795 5.5,798 1,799 1,800 1,801 11.583,802 10,803 5.208,804 4.188,806 0.078,807 1.014,808 0.866,809 9.947,810 5.68,811 3.135,812 3.332,813 3.466,814 3.367,815 3.091,816 2.944,817 2.89,818 2.833,819 2.773,820 2.708,821 0.889,822 23,823 7.875,824 3.076,825 7.496,826 15.961,827 12.73,828 1.996,829 41.917,830 0.002,831 400.217,832 64.441,835 47.145,837 64.441,838 447.362,840 19.708,841 37.541,843 43.336,844 7.398}
{0 CHEMBL2216763,1 1.154,2 1.555,3 1.192,4 1.89,5 -0.034,6 -0.117,7 7.164,10 7.175,11 4.426,12 3.469,13 2.341,14 12.628,15 3.34,16 0.701,17 0.607,18 1.357,19 1.005,20 0.043,21 -0.088,22 -0.116,23 -0.019,24 -0.007,25 -0.197,26 -0.162,27 -0.064,30 12.927,31 15.548,32 17.945,33 16.245,34 20.488,35 3.469,36 18.158,37 11.408,38 22.962,39 12.628,40 20.082,41 12.642,42 25.486,43 22.013,44 13.835,45 9.343,46 27.991,47 23.95,48 15.062,49 10.217,50 30.514,51 25.891,52 16.278,53 11.051,54 33.032,55 15.755,56 27.836,57 17.507,58 11.912,59 35.557,60 16.949,61 29.784,62 18.734,63 12.755,64 38.082,65 18.14,66 5.497,67 5.469,68 3.925,69 20.112,70 5.318,71 7.175,72 4.426,73 3.469,74 2.341,75 12.628,76 3.34,77 2.112,78 2.101,79 2.062,80 2.022,86 0.8,87 1.154,88 1.164,89 0.028,90 0.88,91 0.131,92 -0.201,93 0.275,94 0.675,95 1.286,96 29,97 5.252,98 5.899,99 6.863,100 7.628,101 8.53,102 1.83,103 0.954,104 0.273,105 14,106 13,107 12,108 2.09,109 1.456,110 1.415,111 3.471,112 3.471,113 16.322,114 17.546,115 18.767,116 3.471,117 11,118 0.011,119 12,120 57,121 4.95,122 11.007,123 17.613,124 130.25,125 -1.93,126 -1.99,127 -1.99,128 0.189,129 0.02,130 0.702,131 0.493,132 1.262,133 15.821,134 4.569,135 20.877,136 112.649,137 5.415,139 4.32,140 4.469,141 3.563,142 3.735,143 5.162,144 3.653,145 4.967,146 5.198,147 3.887,148 4.153,149 5.816,150 4.024,151 5.339,152 5.612,153 3.876,154 4.359,155 6.05,156 4.168,157 5.432,158 5.747,159 3.937,160 4.367,161 6.147,162 4.165,163 5.363,164 5.643,165 3.788,166 4.319,167 6.128,168 4.119,169 5.352,170 5.675,171 3.791,172 4.257,173 6.168,174 4.038,175 5.238,176 5.535,177 3.502,178 4.123,179 6.054,180 3.905,181 5.095,182 5.423,183 3.385,184 4.022,185 5.691,186 3.778,187 0.103,188 0.937,189 19.229,190 7.421,191 11.254,192 10.771,193 0.476,194 1.475,195 34.193,196 11.818,197 46.621,198 17.694,199 0.609,200 1.824,201 46.045,202 15.563,203 48.342,204 23.378,205 0.683,206 1.866,207 48.43,208 15.921,209 66.52,210 24.368,211 0.714,212 1.759,213 46.689,214 15.062,215 62.906,216 22.792,217 0.614,218 1.67,219 44.027,220 14.558,221 89.335,222 22.274,223 0.604,224 1.451,225 40.122,226 12.488,227 74.012,228 19.108,229 0.338,230 1.316,231 33.211,232 11.526,233 33.529,234 17.541,235 36,236 0.203,237 0.347,238 0.542,239 0.616,240 0.679,241 0.737,242 3.372,243 1.273,244 31.1,245 1,246 15,249 2,250 2,251 1,253 1,261 1,269 1,270 1,271 1,273 3,276 2,278 2,281 1,282 1,283 1,286 1,288 1,290 2,291 1,292 1,295 1,297 2,301 1,302 1,304 1,306 1,309 1,310 1,311 1,312 1,313 1,315 2,318 1,319 1,320 2,322 10,323 1,325 1,327 2,331 2,334 9,335 1,336 1,338 2,343 2,345 8,346 1,348 1,350 2,355 2,357 7,358 1,359 1,361 1490,362 18.148,363 18.148,364 18.148,365 18.148,366 18.148,367 17.941,368 11.646,369 11.67,370 18.326,371 13.892,372 13.892,373 13.892,374 13.892,375 13.892,376 13.581,377 15.491,378 5.67,379 14.217,380 4.948,381 4.048,382 2.836,383 2.372,384 1.982,385 1.619,386 4.022,388 1,389 874,391 116.541,393 2.431,394 28.993,395 1,396 0.83,397 0.83,398 0.6,399 1,400 0.83,401 0.5,402 60.5,403 443,404 4.47,405 3.895,406 3.919,407 3.601,408 6.521,409 3.861,410 2.919,411 2.919,412 1.216,413 10.269,414 2.731,415 3.621,416 3.356,417 5.371,418 3.395,419 2.419,420 2.763,421 1.2,422 6.99,423 2.342,424 2.996,425 2.462,426 4.438,427 2.957,428 1.957,429 1.996,431 4.484,432 1.957,433 2.955,434 1.957,435 3.973,436 2.831,437 1.834,438 1.955,440 3.909,441 1.83,442 2.828,443 1.832,444 3.89,445 2.763,446 1.793,447 1.827,449 3.641,450 1.709,451 2.624,452 1.63,453 3.743,454 2.622,455 1.623,456 1.624,458 3.215,459 1.621,460 2.354,461 1.363,462 3.531,463 2.353,464 1.354,465 1.354,467 2.653,468 1.353,469 2.031,470 1.044,471 3.368,472 2.031,473 1.031,474 1.031,476 1.99,477 1.031,478 1.67,479 0.795,480 3.228,481 1.669,482 0.67,483 0.67,484 1.268,485 0.669,486 1.287,487 0.68,488 3.026,489 1.285,490 0.287,491 0.287,492 0.536,493 0.286,494 1,495 0.343,496 2.812,497 0.902,498 -0.089,499 -0.089,500 -0.175,501 -0.088,502 0.91,503 0.261,504 2.538,505 0.834,506 -0.146,507 -0.151,508 -0.44,509 -0.14,510 0.757,511 0.139,512 2.366,513 0.694,514 -0.247,515 -0.247,517 -0.726,518 -0.231,519 0.611,520 -0.048,521 2,522 0.551,523 -0.426,524 -0.43,526 -0.973,527 -0.41,528 13.233,529 0.473,530 0.737,531 0.026,532 17.75,533 0.634,534 1.5,535 0.054,536 16.25,537 0.58,538 39.195,539 1.4,540 36.867,541 0.498,542 10.518,543 0.376,544 2.257,545 0.081,546 11.006,547 0.393,548 0.068,549 0.076,550 0.906,551 1.725,552 1.199,553 1.57,554 0.842,555 1.44,556 0.762,557 1.318,558 1.117,559 1.299,560 0.417,561 1.245,562 1.11,563 1.147,564 0.936,565 0.813,566 0.927,567 0.887,568 1.035,569 1.202,570 1.057,571 1.108,572 0.593,573 0.954,574 0.781,575 0.959,576 0.571,577 0.901,578 0.908,579 0.926,580 0.707,581 0.922,582 0.879,583 0.934,584 0.691,585 0.931,586 7,587 0.103,588 1.556,589 2.313,590 1.196,591 0.819,592 0.344,593 0.2,594 0.156,595 0.126,596 10710,597 18469,598 1.865,599 62.2,600 11,603 2,604 2,606 2,607 1.7,608 1.732,609 3.832,610 0.176,611 93.374,612 1.262,613 2.162,614 3.373,615 3.838,616 4.227,617 4.591,618 3.339,619 4.28,620 4.771,621 4.099,622 1549.23,623 8.246,624 23574.8,625 459.5,626 1.43,627 4.709,628 0.25,629 0.006,630 0.07,631 0.033,632 0.01,633 0.008,634 0.007,635 0.466,636 0.33,637 3.252,638 148.253,639 -0.024,640 -0.185,641 0.013,642 -0.081,643 -0.068,644 -0.039,645 0.176,646 -0.042,647 -0.009,648 -0.096,649 0.231,650 -0.074,651 -0.082,652 -0.09,653 0.155,654 0.026,655 0.139,656 0.036,657 0.082,658 -0.093,659 -0.028,660 -0.155,661 -0.054,662 -0.126,663 -0.11,664 0.196,665 0.145,666 0.267,667 0.057,668 0.008,669 -0.007,670 0.018,671 0.031,672 0.025,673 -0.01,674 0.032,675 2.532,676 4.837,677 0.214,678 37.673,679 0.984,680 1.144,681 0.58,682 3.367,683 3.611,684 3.611,685 3.871,686 3.871,687 4.025,688 3.689,689 3.738,690 3.434,691 3.401,692 9.039,693 0.523,694 400.7,695 3.367,696 4.86,697 5.609,698 6.466,699 7.244,700 8.128,701 8.923,702 9.828,703 10.633,704 11.553,705 1.4,712 1,723 74,724 1,726 28,727 74,728 23,732 1,733 1,736 1,738 2,740 17,741 1,742 22,744 1,746 1,747 1,749 46,750 4,751 2,752 5,755 1,756 1,757 1,758 1,759 4,767 1,770 1,776 2,777 1,778 1,780 3,782 28,785 2,786 17,788 1,790 1,792 1,793 1,795 5.4,796 1,797 1,798 1,799 1,801 16.167,802 13.317,803 6.458,804 5.447,806 0.076,807 1.012,808 0.834,809 12.494,810 6.531,811 3.401,812 3.664,813 3.638,814 3.912,815 3.912,816 4.127,817 3.761,818 3.892,819 3.497,820 3.466,821 1,822 33,823 10.565,824 4.271,825 7.634,826 21.082,827 17.154,828 2.134,829 59.75,831 517.928,832 68.757,835 121.512,837 68.757,838 639.44,840 25.618,841 42.229,842 42.683,843 79.738,844 4.613}
{0 CHEMBL2216772,1 1.019,2 1.023,3 1.055,4 0.958,5 0.017,6 -0.018,7 6.396,10 6.532,11 4.048,12 3.056,13 2.186,14 10.323,15 3.036,16 0.759,17 0.72,18 1.064,19 1.063,20 0.058,21 0.03,22 -0.015,23 -0.03,24 -0.022,25 -0.027,26 -0.059,27 -0.079,30 12.109,31 14.687,32 16.704,33 15.892,34 19.105,35 3.056,36 17.674,37 10.646,38 21.288,39 10.323,40 19.47,41 11.83,42 23.629,43 21.278,44 12.794,45 8.539,46 25.886,47 23.094,48 13.92,49 9.436,50 28.21,51 24.918,52 14.946,53 10.13,54 30.501,55 14.735,56 26.748,57 16.048,58 10.981,59 32.822,60 15.833,61 28.583,62 17.107,63 11.71,64 35.13,65 16.888,66 5.131,67 5.056,68 3.889,69 17.057,70 5.036,71 6.532,72 4.048,73 3.056,74 2.186,75 10.323,76 3.036,77 2.112,78 2.136,79 2.069,80 2.044,85 1,86 0.71,87 1.036,88 1.039,89 0.016,90 0.63,91 0.064,92 -0.019,93 0.152,94 0.394,95 0.965,96 34,97 4.907,98 5.29,99 6.387,100 6.93,101 7.902,102 1.932,103 0.594,104 0.239,105 25,106 30,107 28,108 2.178,109 1.623,110 1.442,111 3.649,112 3.649,113 16.94,114 18.33,115 19.492,116 3.649,117 23,118 0.011,119 23,120 8,121 4.123,122 12.432,123 12.118,124 70.909,125 -6.85,126 -6.66,127 -6.17,128 0.048,129 -0.094,130 5.618,131 31.562,132 1.227,133 15.806,134 9.524,135 90.697,136 150.161,137 5.646,138 0.154,139 4.51,140 4.656,141 3.833,142 4.028,143 5.291,144 3.943,145 5.164,146 5.381,147 4.148,148 4.479,149 5.898,150 4.339,151 5.538,152 5.822,153 4.197,154 4.683,155 6.125,156 4.493,157 5.605,158 5.898,159 4.188,160 4.706,161 6.202,162 4.501,163 5.647,164 5.943,165 4.267,166 4.717,167 6.275,168 4.527,169 5.662,170 5.947,171 4.292,172 4.761,173 6.272,174 4.575,175 5.727,176 6.023,177 4.244,178 4.782,179 6.329,180 4.572,181 5.727,182 6.045,183 4.074,184 4.672,185 6.338,186 4.441,187 0.111,188 1.207,189 22.62,190 9.435,191 10.473,192 13.537,193 0.471,194 2.043,195 41.328,196 16.247,197 37.473,198 23.716,199 0.441,200 2.655,201 56.094,202 21.782,203 32.334,204 32.12,205 0.39,206 2.752,207 59.19,208 23.121,209 39.306,210 33.959,211 0.563,212 2.794,213 62.068,214 23.409,215 50.028,216 34.274,217 0.516,218 2.927,219 63.789,220 23.6,221 38.529,222 35.019,223 0.513,224 3.063,225 67.033,226 24.799,227 41.195,228 37.027,229 0.596,230 2.838,231 65.739,232 23.317,233 51.5,234 34.902,235 50,236 0.187,237 0.382,238 0.597,239 0.758,240 0.792,241 0.792,242 3.615,243 1.192,244 36.4,245 1,246 17,247 3,250 3,251 1,254 4,255 1,256 1,262 1,272 1,273 3,276 2,278 2,281 2,286 2,292 6,297 1,303 1,304 11,307 1,309 1,315 8,320 1,322 20,327 11,331 4,334 14,338 10,343 3,345 7,350 9,355 2,357 8,361 2790,362 25.043,363 25.043,364 25.043,365 25.043,366 25.043,367 24.165,368 20.384,369 15.661,370 25.342,371 19.301,372 19.301,373 19.301,374 19.301,375 19.301,376 17.937,377 25.075,378 7.47,379 19.755,380 5.232,381 3.953,382 2.536,383 1.478,384 1.259,385 1.259,386 4.316,388 1,389 1223,391 533.426,393 2.427,394 18.158,395 0.75,396 0.5,397 0.67,398 0.9,399 1,400 0.67,401 0.5,402 75,403 569,404 4.065,405 3.652,406 4.056,407 3.156,408 6.106,409 3.724,410 2.775,411 3.056,412 0.8,413 8.918,414 2.645,415 3.777,416 2.934,417 5.557,418 3.676,419 2.699,420 2.944,421 0.366,422 7.592,423 2.627,424 3.686,425 2.784,426 5.249,427 3.36,428 2.393,429 2.772,431 6.717,432 2.295,433 3.335,434 2.36,435 5.247,436 3.278,437 2.278,438 2.542,440 6.4,441 2.278,442 3.278,443 2.278,444 4.769,445 2.969,446 2.005,447 2.278,449 5.369,450 1.915,451 2.776,452 1.965,453 4.491,454 2.756,455 1.766,456 1.775,458 4.577,459 1.746,460 2.601,461 1.744,462 4.069,463 2.558,464 1.581,465 1.598,467 3.636,468 1.538,469 2.5,470 1.541,471 3.639,472 2.433,473 1.441,474 1.5,476 3.072,477 1.429,478 2.474,479 1.461,480 3.555,481 2.411,482 1.414,483 1.473,484 2.88,485 1.409,486 2.441,487 1.432,488 3.456,489 2.317,490 1.317,491 1.441,492 2.661,493 1.317,494 2.317,495 1.317,496 3.414,497 2,498 1.016,499 1.317,500 2.275,501 1,502 2.081,503 1,504 3.346,505 2,506 1,507 1.052,508 2.231,509 1,510 2,511 1,512 3.327,513 2,514 1,515 1,517 2.136,518 1,519 2,520 1,521 3.247,522 1.955,523 1,524 1,526 2.136,527 0.943,528 17.467,529 0.485,530 0.533,531 0.015,532 29.5,533 0.819,534 8,535 0.222,536 21.5,537 0.597,538 51.594,539 1.433,540 43.133,541 0.49,542 16.518,543 0.459,544 3.803,545 0.106,546 13.922,547 0.387,549 0.223,550 0.813,551 1.439,552 1.107,553 1.326,554 0.591,555 1.249,556 0.735,557 1.285,558 1.165,559 1.249,560 0.443,561 1.239,562 0.815,563 1.039,564 1.084,565 0.985,566 1.082,567 1.053,568 0.955,569 0.924,570 0.947,571 0.931,572 1.223,573 1.054,574 1.053,575 1.021,576 0.879,577 1.022,578 1.098,579 1.073,580 1.334,581 0.941,582 1.011,583 0.936,584 1.406,585 0.945,586 5,587 0.132,588 2.889,589 1.5,590 1.307,591 0.889,592 0.589,593 0.359,594 0.29,595 0.171,596 21675,597 32677,598 2.106,599 59.1,600 11,603 1,605 6,607 1.772,608 2.038,609 3.855,610 -0.493,611 108.007,612 1.227,613 2.507,614 3.924,615 4.982,616 5.201,617 5.201,618 3.341,619 4.392,620 5.138,621 4.089,622 2575.96,623 9.023,624 43606.6,625 568.43,626 1.053,627 5.131,628 0.128,629 0.004,630 0.029,631 0.027,632 0.007,633 0.007,634 0.005,635 0.293,636 0.33,637 0.806,638 200.562,639 0.037,640 -0.074,641 0.061,642 -0.014,643 0.044,644 0.019,645 0.25,646 -0.087,647 -0.072,648 -0.099,649 0.214,650 -0.11,651 0.007,652 -0.01,653 0.028,654 -0.075,655 -0.005,656 -0.068,657 -0.042,658 0.073,659 0.025,660 0.075,661 0.037,662 0.072,663 0.052,664 -0.061,665 -0.03,666 -0.022,667 -0.024,668 -0.092,669 -0.058,670 -0.011,671 -0.025,672 -0.021,673 -0.06,674 -0.019,675 1.993,676 5.432,677 0.667,678 44.75,679 0.977,680 1.134,681 0.613,682 3.689,683 3.932,684 4.159,685 4.382,686 4.605,687 4.585,688 4.71,689 4.771,690 4.771,691 4.745,692 8.984,693 0.553,694 496.86,695 3.689,696 5.187,697 6.004,698 6.843,699 7.678,700 8.526,701 9.371,702 10.223,703 11.072,704 11.927,705 2.3,707 1,709 1,714 4,716 2,718 6,720 1,723 88,724 7,725 1,726 39,727 91,728 32,729 6,730 2,731 4,732 4,733 4,736 1,738 14,739 2,740 18,741 7,742 25,743 3,744 1,746 1,747 1,749 52,750 4,751 1,752 4,755 2,758 1,759 2,767 4,774 1,778 4,780 1,782 36,786 20,787 1,788 1,790 4,791 1,795 2.3,798 1,800 1,801 17.667,802 15.2,803 8.25,804 6.628,806 0.94,807 1.122,808 0.935,809 11.781,810 8.655,811 3.784,812 4.135,813 4.469,814 4.835,815 5.221,816 5.188,817 5.364,818 5.446,819 5.297,820 5.262,821 1,822 51,823 13.526,824 5.601,825 7.315,826 27.905,827 24.074,828 1.815,829 65.333,831 600.326,832 111.326,833 21.135,835 36.145,837 111.326,838 636.471,839 21.135,840 8.825,841 69.902,842 37.905,843 25.145,844 5}
{0 CHEMBL2216792,1 0.966,2 0.904,3 1.043,4 0.852,5 -0.036,6 -0.011,7 7.528,8 1,9 173.58,10 7.675,11 4.515,12 3.572,13 4.582,14 14.03,15 3.389,16 1.089,17 1.065,18 1.051,19 0.954,20 0.094,21 -0.038,22 -0.099,23 0.015,24 0.078,25 0.112,26 0.085,27 0.063,28 1,29 1,30 14.255,31 16.904,32 19.333,33 17.652,34 21.913,35 3.572,36 19.586,37 12.716,38 24.433,39 14.03,40 21.533,41 13.943,42 27.006,43 23.489,44 15.138,45 16.473,46 29.567,47 25.454,48 16.361,49 18.455,50 32.149,51 27.425,52 17.575,53 19.587,54 34.732,55 17.106,56 29.402,57 18.801,58 21.459,59 37.325,60 18.294,61 31.385,62 20.025,63 22.681,64 39.923,65 19.481,66 5.645,67 5.572,68 8.602,69 21.755,70 5.389,71 7.675,72 4.515,73 3.572,74 4.582,75 14.03,76 3.389,77 2.008,78 1.989,79 1.985,80 1.982,81 1.946,82 4.263,83 6.402,84 8.433,85 5,86 0.4,87 1.154,88 1.113,89 0.024,90 0.38,91 -0.028,92 0.134,93 0.096,94 0.235,95 1.152,96 12,97 9.52,98 10.151,99 12.48,100 13.333,101 15.461,102 1.807,103 0.837,104 0.209,105 8,106 8,107 7,108 2.02,109 1.382,110 1.28,111 4.581,112 4.581,113 20.133,114 21.612,115 23.077,116 4.581,117 7,118 0.023,119 4,120 259,121 8,122 75.018,123 50.115,124 338.216,125 -2.2,126 -2.24,127 -2.22,128 0.193,129 0.008,130 0.973,131 0.946,132 1.95,133 30.403,134 -1.077,135 1.161,136 236.895,137 8.737,138 0.225,139 4.9,140 4.994,141 4.772,142 4.362,143 6.028,144 4.338,145 5.486,146 5.61,147 5.055,148 4.743,149 6.966,150 4.694,151 5.744,152 5.916,153 5.136,154 4.896,155 6.952,156 4.818,157 5.89,158 6.083,159 5.126,160 4.924,161 7.208,162 4.831,163 5.841,164 6.02,165 5.137,166 4.913,167 7.196,168 4.821,169 5.885,170 6.073,171 5.126,172 4.911,173 7.205,174 4.803,175 5.826,176 6.026,177 5.211,178 4.913,179 7.202,180 4.795,181 5.836,182 6.001,183 5.199,184 4.859,185 7.381,186 4.784,187 1.043,188 1.694,189 32.195,190 13.239,191 121.733,192 12.709,193 2.954,194 2.539,195 58.768,196 22.185,197 312.068,198 22.636,199 3.141,200 3.049,201 86.187,202 27.758,203 329.351,204 29.872,205 4.462,206 3.167,207 107.373,208 30.811,209 523.321,210 32.6,211 4.249,212 3.115,213 105.295,214 30.948,215 490.312,216 30.908,217 4.604,218 3.08,219 106.714,220 31.208,221 537.404,222 31.807,223 4.222,224 3.046,225 112.868,226 31.789,227 491.261,228 32.539,229 4.774,230 2.898,231 105.403,232 29.47,233 610.989,234 29.09,235 104,236 0.274,237 0.614,238 0.804,239 0.877,240 0.897,241 0.902,242 4.221,243 1.115,244 30,245 2,246 6,248 1,250 7,251 4,252 1,254 4,256 3,257 1,258 1,261 3,263 1,264 1,265 1,266 1,267 1,268 1,269 8,270 4,272 10,273 7,276 12,277 1,278 3,280 1,281 9,282 4,283 2,284 6,285 1,286 4,287 2,289 1,291 9,292 8,293 2,294 2,295 8,296 2,297 3,298 1,299 2,303 6,304 9,305 3,307 9,308 2,309 3,310 1,312 1,314 7,315 5,316 3,317 1,318 11,319 1,320 2,321 2,322 7,323 2,324 1,326 10,327 8,328 6,329 8,330 4,331 5,332 4,333 1,334 6,337 9,338 4,339 5,340 1,341 13,342 3,343 3,344 2,345 6,346 1,347 1,349 11,350 6,351 4,352 1,353 13,354 2,355 2,356 4,357 4,360 1,361 16765,362 42.79,363 42.79,364 42.79,365 42.79,366 42.79,367 39.862,368 39.71,369 24.651,370 43.924,371 34.904,372 34.904,373 34.904,374 34.904,375 34.904,376 30.157,377 37.04,378 11.654,379 36.864,380 4.957,381 2.543,382 1.192,383 0.675,384 0.529,385 0.496,386 4.9,387 1,389 4319,390 470.567,391 593.083,392 395.957,393 4.946,394 150.237,395 0.25,396 0.33,397 0.33,398 0.7,399 1,400 0.17,402 155.833,403 2037,404 4.644,405 4.829,406 4.628,407 3.858,408 7.339,409 4.419,410 3.431,411 3.976,412 2.008,413 12.494,414 3.351,415 4.626,416 3.722,417 6.989,418 4.339,419 3.353,420 3.739,421 1.907,422 11.913,423 3.318,424 4.426,425 3.627,426 6.952,427 4.267,428 3.324,429 3.724,430 1.133,431 11.738,432 3.147,433 4.419,434 3.572,435 6.644,436 4.11,437 3.144,438 3.614,439 1.041,440 10.672,441 3.018,442 4.204,443 3.412,444 6.394,445 3.913,446 2.939,447 3.552,448 0.86,449 9.839,450 2.881,451 4.1,452 3.22,453 6.346,454 3.864,455 2.885,456 3.454,457 0.499,458 9.721,459 2.781,460 4.011,461 3.149,462 5.9,463 3.551,464 2.619,465 3.315,466 0.359,467 8.022,468 2.423,469 3.669,470 3.032,471 5.492,472 3.408,473 2.407,474 2.911,475 0.149,476 7.154,477 2.396,478 3.657,479 3.001,480 5.412,481 3.32,482 2.381,483 2.834,484 6.749,485 2.257,486 3.535,487 2.939,488 5.239,489 3.269,490 2.266,491 2.708,492 6.076,493 2.225,494 3.426,495 2.924,496 5.035,497 2.992,498 2.122,499 2.651,500 5.873,501 1.837,502 3.146,503 2.722,504 4.955,505 2.834,506 1.909,507 2.324,508 5.696,509 1.766,510 3.058,511 2.569,512 4.889,513 2.824,514 1.9,515 2.176,517 4.957,518 1.718,519 3.03,520 2.238,521 4.822,522 2.736,523 1.784,524 2.112,526 4.899,527 1.612,528 31.681,529 0.473,530 2.436,531 0.036,532 69.25,533 1.034,534 24,535 0.358,536 45.25,537 0.675,538 92.668,539 1.383,540 80.519,541 0.671,542 78.267,543 1.168,544 12.589,545 0.188,546 18.819,547 0.281,548 0.126,549 0.218,550 1.057,551 1.558,552 0.74,553 1.604,554 0.91,555 1.051,556 0.62,557 1.137,558 0.797,559 0.927,560 0.483,561 1.002,562 0.954,563 1.206,564 0.904,565 1.007,566 0.921,567 0.945,568 1.061,569 1.125,570 1.276,571 1.066,572 1.162,573 0.929,574 0.966,575 0.905,576 1.19,577 0.981,578 1.002,579 1.297,580 1.131,581 1.033,582 1.052,583 1.114,584 1.255,585 1,586 19.5,587 0.718,588 9.444,589 6.215,590 4.301,591 2.411,592 2.132,593 1.744,594 1.212,595 0.964,596 139238,597 497651,598 1.943,599 44.2,600 22,601 1,602 2,603 10,604 2,605 4,607 1.909,608 1.767,609 4.735,610 5.723,611 234.013,612 1.95,613 4.364,614 5.715,615 6.232,616 6.378,617 6.411,618 4.215,619 5.726,620 6.032,621 5.054,622 11174.9,623 10.78,624 339184,625 828.827,626 1.754,627 5.949,628 0.275,629 0.008,630 0.062,631 0.043,632 0.017,633 0.012,634 0.011,635 0.568,636 0.17,637 0.765,638 457.093,639 -0.266,640 -0.17,641 0.19,642 -0.221,643 -0.207,644 0.019,645 0.347,646 0.022,647 0.054,648 0.052,649 0.306,650 -0.017,651 -0.131,652 -0.12,653 -0.025,654 0.058,655 -0.027,656 0.053,657 0.025,658 0.021,659 -0.032,660 -0.101,661 -0.109,662 -0.032,663 -0.083,664 -0.047,665 -0.01,666 -0.083,667 -0.019,668 -0.049,669 0.081,670 -0.067,671 -0.012,672 -0.022,673 0.075,674 -0.048,675 6.397,676 5.782,677 0.343,678 168.569,679 1.036,680 1.141,681 0.652,682 4.277,683 4.654,684 4.804,685 4.997,686 5.124,687 5.182,688 5.333,689 5.455,690 5.46,691 5.537,692 17.088,693 0.622,694 1048.39,695 4.277,696 5.861,697 6.693,698 7.592,699 8.448,700 9.351,701 10.221,702 11.127,703 12.007,704 12.916,705 5.8,708 1,709 2,710 1,711 3,713 2,714 6,715 3,716 3,717 1,718 16,719 1,721 1,722 1,723 120,724 22,725 1,726 71,727 124,728 36,729 11,730 2,731 4,732 5,733 6,734 1,736 2,737 1,738 3,739 1,740 10,741 14,742 22,743 1,744 6,746 6,747 3,748 3,749 53,750 25,751 10,752 31,753 5,754 1,755 7,758 0.8,759 19,760 2,761 1,762 3,763 3,764 1,766 2,767 2,768 1,769 2,772 1,776 6,777 2,778 4,779 1,780 2,781 1,782 67,783 1,785 6,786 13,787 2,788 7,789 1,790 5,792 2,794 1,795 15.8,796 6,798 6,799 6,800 1,801 37.917,802 20.576,803 14.347,804 6.587,805 3,806 2.273,807 1.256,808 0.893,809 20.091,810 11.14,811 4.454,812 4.996,813 5.328,814 5.772,815 6.129,816 6.327,817 6.631,818 6.953,819 6.97,820 7.18,821 0.95,822 101,823 26.128,824 3.835,825 8.319,826 45.824,827 38.123,828 2.819,829 188.861,831 529.007,832 172.397,833 120.929,834 39.149,835 426.726,836 55.07,837 140.177,838 972.032,839 120.929,840 17.65,841 74.709,842 304.696,843 301.578,844 6.155}
{0 CHEMBL275981,1 0.893,2 0.851,3 1.007,4 0.807,5 0.041,6 0.077,7 7.662,8 1,9 176.112,10 7.675,11 4.515,12 3.572,13 4.582,14 14.03,15 3.389,16 0.999,17 0.991,18 1.007,19 0.945,20 0.09,21 0.012,22 -0.039,23 0.022,24 0.077,25 0.171,26 0.157,27 0.072,28 1,29 1,30 14.244,31 16.895,32 19.329,33 17.63,34 21.91,35 3.572,36 19.569,37 12.698,38 24.432,39 14.03,40 21.52,41 13.928,42 27.005,43 23.48,44 15.127,45 16.473,46 29.566,47 25.447,48 16.352,49 18.455,50 32.149,51 27.42,52 17.568,53 19.587,54 34.732,55 17.098,56 29.399,57 18.795,58 21.459,59 37.325,60 18.287,61 31.382,62 20.022,63 22.681,64 39.923,65 19.474,66 5.645,67 5.572,68 8.602,69 21.755,70 5.366,71 7.675,72 4.515,73 3.572,74 4.582,75 14.03,76 3.389,77 2.008,78 2.023,79 2.016,80 1.982,81 1.946,82 4.263,83 6.402,84 8.433,85 5,86 0.4,87 1.13,88 1.081,89 0.023,90 0.5,91 0.028,92 0.175,93 0.112,94 0.271,95 1.083,96 33,97 9.52,98 10.151,99 12.48,100 13.333,101 15.461,102 1.799,103 0.755,104 0.224,105 15,106 13,107 12,108 2.082,109 1.449,110 1.372,111 4.581,112 4.581,113 20.102,114 21.582,115 23.056,116 4.581,117 12,118 0.022,119 11,120 276,121 8.307,122 75.069,123 50.235,124 394.925,125 -4.44,126 -4.37,127 -4.12,128 0.187,129 -0.018,130 3.212,131 10.314,132 1.809,133 31.761,134 1.34,135 1.797,136 242.014,137 7.775,138 0.143,139 4.973,140 5.085,141 4.751,142 4.42,143 6.021,144 4.375,145 5.584,146 5.74,147 5.011,148 4.807,149 6.97,150 4.724,151 5.856,152 6.067,153 5.094,154 4.967,155 6.952,156 4.854,157 5.992,158 6.212,159 5.116,160 5.011,161 7.223,162 4.888,163 5.955,164 6.164,165 5.126,166 5.003,167 7.217,168 4.882,169 5.985,170 6.198,171 5.121,172 4.988,173 7.228,174 4.855,175 5.923,176 6.147,177 5.205,178 4.981,179 7.224,180 4.841,181 5.932,182 6.128,183 5.186,184 4.932,185 7.391,186 4.831,187 0.825,188 1.838,189 41.095,190 14.099,191 105.153,192 16.026,193 2.854,194 2.77,195 71.467,196 24.325,197 316.723,198 28.017,199 2.731,200 3.308,201 100.591,202 29.775,203 305.497,204 36.726,205 3.998,206 3.424,207 118.578,208 32.891,209 485.929,210 39.304,211 3.827,212 3.355,213 120.065,214 33.065,215 462.069,216 38.002,217 4.247,218 3.28,219 121.026,220 32.855,221 501.865,222 37.85,223 3.858,224 3.245,225 122.645,226 32.809,227 476.377,228 37.716,229 4.413,230 3.095,231 117.586,232 30.764,233 586.727,234 34.645,235 100,236 0.251,237 0.52,238 0.711,239 0.785,240 0.822,241 0.853,242 4.221,243 1.187,244 28.6,245 3,246 14,248 1,250 6,251 4,252 1,258 1,259 1,260 1,261 3,263 1,264 1,265 1,266 1,267 1,269 8,270 4,272 11,273 4,275 1,276 13,277 1,278 3,280 1,281 6,282 4,283 1,284 5,285 1,286 4,287 2,289 1,291 9,292 7,293 2,294 2,295 8,296 2,297 3,298 1,299 2,303 5,304 7,305 3,307 9,308 2,309 3,310 1,312 1,314 8,315 4,316 3,317 1,318 10,319 1,320 2,321 2,322 11,323 2,324 1,326 9,327 9,328 6,329 9,330 4,331 5,332 4,333 1,334 8,337 8,338 6,339 4,340 1,341 13,342 3,343 3,344 2,345 8,346 1,347 1,349 10,350 7,351 4,352 1,353 11,354 2,355 2,356 4,357 7,360 1,361 17217,362 43.025,363 43.025,364 43.025,365 43.025,366 43.025,367 40.873,368 32.717,369 25.447,370 43.959,371 34.42,372 34.42,373 34.42,374 34.42,375 34.42,376 30.779,377 30.585,378 12.045,379 35.991,380 5.247,381 3.311,382 1.938,383 1.405,384 1.135,385 0.911,386 4.894,389 4436,390 473.589,391 263.731,392 398.364,393 5.205,394 143.55,395 0.25,396 0.33,397 0.33,398 0.7,399 1,400 0.17,402 154.5,403 2128,404 4.644,405 4.829,406 4.628,407 3.858,408 7.339,409 4.419,410 3.431,411 3.976,412 2.008,413 12.494,414 3.351,415 4.626,416 3.722,417 6.989,418 4.339,419 3.353,420 3.739,421 1.907,422 11.913,423 3.318,424 4.426,425 3.627,426 6.952,427 4.266,428 3.324,429 3.724,430 1.133,431 11.738,432 3.146,433 4.419,434 3.572,435 6.644,436 4.107,437 3.144,438 3.552,439 1.041,440 10.672,441 3.007,442 4.204,443 3.412,444 6.394,445 3.912,446 2.939,447 3.454,448 0.499,449 9.839,450 2.881,451 4.1,452 3.22,453 6.346,454 3.861,455 2.885,456 3.315,457 0.359,458 9.721,459 2.77,460 3.669,461 3.149,462 5.9,463 3.408,464 2.407,465 2.911,466 0.149,467 8.022,468 2.396,469 3.657,470 3.032,471 5.492,472 3.308,473 2.381,474 2.834,476 6.749,477 2.257,478 3.535,479 2.939,480 5.239,481 3.269,482 2.266,483 2.651,484 6.076,485 2.2,486 3.146,487 2.924,488 5.035,489 2.953,490 1.956,491 2.324,492 5.873,493 1.952,494 3.058,495 2.569,496 4.955,497 2.829,498 1.902,499 2.176,500 4.957,501 1.814,502 3.03,503 2.238,504 4.822,505 2.826,506 1.9,507 2.112,508 4.899,509 1.75,510 2.95,511 1.97,512 4.196,513 2.763,514 1.802,515 1.95,517 3.898,518 1.646,519 2.806,520 1.953,521 4.088,522 2.575,523 1.601,524 1.806,526 3.673,527 1.555,528 31.633,529 0.472,530 2.262,531 0.034,532 62,533 0.925,534 17.5,535 0.261,536 44.5,537 0.664,538 101.16,539 1.51,540 82.967,541 0.624,542 69.092,543 1.031,544 10.155,545 0.152,546 21.341,547 0.319,548 0.126,549 0.187,550 1.05,551 1.683,552 0.823,553 1.684,554 0.893,555 1.175,556 0.536,557 1.155,558 0.843,559 0.991,560 0.444,561 1.096,562 0.834,563 1.2,564 0.919,565 0.965,566 0.925,567 0.938,568 1.068,569 1.134,570 1.253,571 1.046,572 1.139,573 0.926,574 0.99,575 0.912,576 1.14,577 0.966,578 1.034,579 1.286,580 1.105,581 1.009,582 1.017,583 1.073,584 1.185,585 0.951,586 18,587 0.661,588 8.778,589 6.09,590 4.038,591 2.32,592 2.071,593 1.701,594 1.204,595 0.928,596 135257,597 396565,598 1.919,599 49.6,600 16,601 1,602 2,603 10,604 2,605 2,607 1.909,608 1.752,609 4.782,610 5.694,611 240.536,612 1.809,613 3.744,614 5.117,615 5.65,616 5.92,617 6.144,618 4.31,619 5.786,620 6.028,621 5.093,622 11259.8,623 10.777,624 344411,625 938.353,626 1.714,627 5.95,628 0.257,629 0.008,630 0.062,631 0.04,632 0.017,633 0.012,634 0.011,635 0.542,637 1.882,638 457.988,639 -0.252,640 -0.221,641 0.227,642 -0.215,643 -0.186,644 0.007,645 0.424,646 0.036,647 0.075,648 0.023,649 0.336,650 -0.048,651 -0.126,652 -0.092,653 0.054,654 0.053,655 0.042,656 0.054,657 0.045,658 0.066,659 -0.042,660 -0.037,661 -0.088,662 0.016,663 -0.04,664 0.01,665 0.033,666 -0.035,667 0.003,668 -0.041,669 0.141,670 -0.039,671 0.072,672 0.014,673 0.142,674 0.012,675 6.387,676 5.797,677 0.254,678 175.848,679 1.023,680 1.145,681 0.628,682 4.263,683 4.615,684 4.754,685 4.942,686 5.05,687 5.136,688 5.303,689 5.429,690 5.434,691 5.505,692 17.399,693 0.589,694 1034.09,695 4.263,696 5.832,697 6.655,698 7.548,699 8.4,700 9.301,701 10.17,702 11.077,703 11.958,704 12.87,705 5.3,708 1,709 2,710 1,711 3,713 2,714 2,715 3,716 1,717 1,718 10,719 1,723 133,724 16,726 70,727 136,728 38,729 5,732 4,733 5,736 3,737 1,738 3,739 1,740 18,741 8,742 30,743 1,744 6,746 6,747 3,748 3,749 66,750 24,751 10,752 29,753 4,754 1,755 7,758 0.75,759 18,760 2,761 1,762 3,763 3,765 1,766 2,767 1,768 1,769 2,772 1,776 6,777 2,778 3,779 1,780 3,782 67,783 1,785 6,786 20,787 2,788 6,789 1,790 5,792 2,795 13.5,796 6,798 6,799 6,801 38.25,802 22.933,803 14.681,804 8.114,805 3,806 1.9,807 1.217,808 0.881,809 22.952,810 10.649,811 4.407,812 4.9,813 5.192,814 5.62,815 5.935,816 6.223,817 6.576,818 6.914,819 6.932,820 7.146,821 0.952,822 98,823 26.158,824 3.835,825 8.223,826 46.842,827 38.918,828 2.723,829 182.417,831 682.032,832 149.399,833 121.174,835 415.727,836 55.07,837 117.18,838 1074.91,839 121.174,840 26.476,841 90.393,842 266.791,843 301.823,844 7.523}
{0 CHEMBL305897,1 1.096,2 2.476,3 1.372,4 2.63,5 -0.055,6 -0.1,7 6.73,10 6.747,11 4.221,12 3.241,13 2.341,14 11.073,15 3.194,16 0.748,17 0.747,18 1.328,19 1.002,20 0.049,21 -0.074,22 -0.16,23 -0.148,24 -0.145,25 -0.5,26 -0.335,27 -0.134,30 12.492,31 14.978,32 17.261,33 15.915,34 19.671,35 3.241,36 17.776,37 11.122,38 22.017,39 11.073,40 19.646,41 12.298,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 15.304,56 27.173,57 16.9,58 11.912,59 33.924,60 16.446,61 29.062,62 18.055,63 12.755,64 36.308,65 17.583,66 5.226,67 5.22,68 3.925,69 17.612,70 5.146,71 6.747,72 4.221,73 3.241,74 2.341,75 11.073,76 3.194,77 2.069,78 2.076,79 2.026,80 2.015,86 0.86,87 1.22,88 1.232,89 0.043,90 0.88,91 0.04,92 -0.411,93 0.547,94 1.379,95 1.487,96 19,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.815,103 0.812,104 0.31,105 9,106 8,107 7,108 2.07,109 1.431,110 1.338,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 5,118 0.008,119 6,120 106,121 5.657,122 35.206,123 19.05,124 231.635,125 -1.1,126 -1.19,127 -1.28,128 0.27,129 0.125,130 -0.134,131 0.018,132 1.488,133 13.808,134 1.978,135 3.911,136 103.987,137 5.98,139 4.208,140 4.357,141 3.7,142 3.61,143 5.078,144 3.521,145 4.837,146 5.076,147 3.875,148 3.998,149 5.936,150 3.858,151 5.155,152 5.432,153 3.823,154 4.204,155 5.936,156 3.986,157 5.285,158 5.605,159 3.944,160 4.194,161 6.071,162 3.979,163 5.17,164 5.438,165 4.033,166 4.143,167 6.125,168 3.967,169 5.18,170 5.452,171 4.039,172 4.114,173 6.465,174 3.953,175 5.144,176 5.403,177 3.534,178 3.947,179 6.264,180 3.79,181 4.894,182 5.204,183 3.362,184 3.843,185 5.627,186 3.614,187 0.143,188 0.868,189 21.245,190 5.993,191 17.303,192 9.064,193 0.696,194 1.28,195 33.303,196 9.999,197 89.925,198 14.69,199 0.451,200 1.535,201 44.035,202 13.491,203 62.699,204 19.547,205 0.657,206 1.537,207 51.172,208 13.366,209 77.832,210 20.033,211 0.941,212 1.452,213 49.184,214 12.153,215 95.296,216 17.702,217 0.971,218 1.38,219 50.926,220 12.653,221 189.585,222 17.982,223 1.032,224 1.176,225 43.538,226 9.553,227 156.132,228 14.985,229 0.372,230 1.053,231 31.906,232 9.475,233 49.537,234 14.175,235 32,236 0.245,237 0.415,238 0.638,239 0.707,240 0.764,241 0.81,242 3.302,243 1.383,244 27.3,245 1,246 10,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 5,277 1,278 3,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 3,302 1,304 2,305 2,306 3,309 2,310 1,311 2,314 2,315 2,318 3,319 1,320 2,322 5,327 2,331 2,334 4,335 1,336 1,338 3,343 3,345 3,346 1,348 1,350 3,355 3,357 2,358 1,359 1,361 1284,362 16.181,363 16.181,364 16.181,365 16.181,366 16.181,367 15.636,368 12.405,369 10.337,370 16.362,371 12.392,372 12.392,373 12.392,374 12.392,375 12.392,376 11.458,377 11.35,378 5.009,379 12.71,380 4.556,381 3.516,382 2.163,383 1.742,384 1.394,385 1.114,386 3.926,388 1,389 676,393 2.284,394 34.851,395 1,396 0.83,397 0.83,398 1,399 1,400 0.83,401 0.5,402 57.5,403 359,404 4.691,405 3.626,406 4.131,407 3.496,408 6.444,409 4.02,410 3.098,411 3.138,412 1.2,413 10.154,414 2.839,415 3.611,416 3.228,417 5.278,418 3.372,419 2.385,420 2.755,422 6.771,423 2.334,424 2.982,425 2.244,426 4.392,427 2.932,428 1.933,429 1.98,431 4.423,432 1.931,433 2.932,434 1.937,435 3.938,436 2.769,437 1.784,438 1.932,440 3.853,441 1.745,442 2.741,443 1.759,444 3.775,445 2.716,446 1.722,447 1.74,449 3.432,450 1.701,451 2.441,452 1.476,453 3.551,454 2.417,455 1.426,456 1.437,458 2.782,459 1.412,460 2.052,461 1.098,462 3.268,463 2.02,464 1.034,465 1.043,467 1.967,468 1.018,469 1.603,470 0.741,471 3.029,472 1.566,473 0.582,474 0.588,476 1.073,477 0.572,478 1.122,479 0.637,480 2.817,481 1.092,482 0.104,483 0.105,484 0.192,485 0.103,486 1,487 0.156,488 2.641,489 0.771,490 -0.185,491 -0.191,492 -0.544,493 -0.176,494 1,495 0.1,496 2.247,497 0.764,498 -0.231,499 -0.247,500 -0.626,501 -0.225,502 0.896,503 0.021,504 2,505 0.577,506 -0.414,507 -0.433,508 -0.827,509 -0.41,510 0.64,511 -0.383,512 2,513 0.14,514 -0.86,515 -0.883,517 -1.667,518 -0.859,519 0.397,520 -0.6,521 2,523 -1,524 -1,526 -2,527 -0.9,528 12.367,529 0.476,530 0.859,531 0.033,532 19.5,533 0.75,534 4.5,535 0.173,536 15,537 0.577,538 31.993,539 1.231,540 34.733,541 0.526,542 15.108,543 0.581,544 2.995,545 0.115,546 9.061,547 0.348,548 0.1,549 0.081,550 0.681,551 1.992,552 1.073,553 1.733,554 0.714,555 1.465,556 0.537,557 1.171,558 1.029,559 1.146,560 0.34,561 1.175,562 0.825,563 1.229,564 0.965,565 0.911,566 0.958,567 0.817,568 0.941,569 1.158,570 1.004,571 1.02,572 0.854,573 1.18,574 1.263,575 1.346,576 0.804,577 0.981,578 0.757,579 0.753,580 0.805,581 0.968,582 0.896,583 0.956,584 0.78,585 0.987,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 7637,597 16326,598 1.758,599 60.6,600 14,603 3,604 2,605 2,607 1.685,608 1.608,609 3.592,610 1.012,611 98.239,612 1.488,613 2.529,614 3.882,615 4.303,616 4.65,617 4.93,618 3.046,619 4.258,620 4.663,621 3.913,622 1271.82,623 8.055,624 17947.5,625 398.93,626 1.573,627 4.574,628 0.3,629 0.007,630 0.069,631 0.027,632 0.012,633 0.01,634 0.008,635 0.533,636 0.33,637 2.95,638 133.09,639 0.077,640 -0.367,641 0.204,642 -0.182,643 -0.107,644 -0.07,645 0.333,646 0.103,647 0.009,648 -0.014,649 0.358,650 -0.05,651 -0.124,652 -0.124,653 0.08,654 -0.029,655 0.143,656 0.052,657 0.138,658 -0.023,659 0.117,660 0.007,661 0.042,662 -0.173,663 -0.036,664 0.347,665 0.062,666 0.474,667 0.034,668 0.06,669 -0.042,670 -0.016,671 -0.011,672 -0.004,673 -0.035,674 -0.002,675 4.596,676 5.122,678 32.367,679 0.993,680 1.151,681 0.584,682 3.258,683 3.497,684 3.332,685 3.497,686 3.434,687 3.611,688 2.996,689 2.944,690 2.89,691 2.833,692 8.089,693 0.528,694 394.68,695 3.258,696 4.745,697 5.451,698 6.29,699 7.02,700 7.876,701 8.618,702 9.486,703 10.234,704 11.111,705 4.5,706 2,712 1,723 66,724 3,726 25,727 65,728 18,736 1,740 11,741 1,742 17,744 3,745 1,746 3,747 1,749 40,750 6,751 3,752 8,753 1,755 3,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 26,784 1,785 1,786 12,787 2,790 1,793 1,795 6.1,797 1,798 3,801 16.167,802 12.2,803 5.958,804 4.522,806 0.2,807 1.034,808 0.848,809 13.347,810 6.064,811 3.367,812 3.738,813 3.497,814 3.714,815 3.664,816 4.043,817 3.135,818 3.091,819 3.045,820 2.996,821 0.889,822 27,823 9.974,824 4.13,825 7.939,826 18.935,827 14.807,828 2.439,829 63.417,831 435.531,832 70.05,833 32.81,835 112.141,836 5.569,837 64.481,838 547.672,839 32.81,840 34.014,841 29.557,842 38.379,843 113.051,844 5.222}
{0 CHEMBL307495,1 1.114,2 2.42,3 1.353,4 2.619,5 -0.067,6 -0.11,7 6.73,10 6.747,11 4.168,12 3.241,13 2.341,14 11.073,15 2.988,16 0.72,17 0.733,18 1.273,19 1.091,20 0.049,21 -0.086,22 -0.157,23 -0.081,24 -0.11,25 -0.443,26 -0.33,27 -0.182,30 12.492,31 14.978,32 17.261,33 15.915,34 19.671,35 3.241,36 17.776,37 11.122,38 22.017,39 11.073,40 19.646,41 12.298,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 14.625,56 27.173,57 16.9,58 11.912,59 33.924,60 15.703,61 29.062,62 18.055,63 12.755,64 36.308,65 16.769,66 5.21,67 5.22,68 3.925,69 17.612,70 4.931,71 6.747,72 4.168,73 3.241,74 2.341,75 11.073,76 2.988,77 2.071,78 2.086,79 2.027,80 2.02,86 0.86,87 1.19,88 1.219,89 0.043,90 0.88,91 0.044,92 -0.384,93 0.547,94 1.379,95 1.445,96 21,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.815,103 0.899,104 0.33,105 10,106 9,107 8,108 2.074,109 1.445,110 1.367,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 7,118 0.008,119 7,120 106,121 5.657,122 35.449,123 19.05,124 236.103,125 -0.87,126 -0.98,127 -1.08,128 0.267,129 0.019,130 -0.36,131 0.13,132 1.434,133 13.808,134 2.854,135 8.146,136 105.288,137 5.876,139 4.215,140 4.361,141 3.686,142 3.65,143 5.066,144 3.546,145 4.851,146 5.086,147 3.864,148 4.041,149 5.892,150 3.89,151 5.187,152 5.462,153 3.824,154 4.24,155 5.972,156 4.016,157 5.303,158 5.623,159 3.937,160 4.235,161 6.067,162 4.01,163 5.193,164 5.459,165 4.027,166 4.196,167 6.118,168 4.005,169 5.219,170 5.494,171 4.025,172 4.178,173 6.446,174 4.001,175 5.179,176 5.431,177 3.541,178 4.026,179 6.281,180 3.847,181 4.974,182 5.297,183 3.362,184 3.901,185 5.663,186 3.653,187 0.134,188 0.881,189 21.197,190 6.694,191 15.662,192 9.531,193 0.562,194 1.33,195 34.021,196 10.774,197 77.998,198 15.448,199 0.465,200 1.612,201 44.949,202 14.331,203 64.087,204 20.385,205 0.621,206 1.626,207 51.125,208 14.468,209 72.205,210 21.015,211 0.86,212 1.54,213 49.469,214 13.38,215 88.287,216 18.951,217 0.872,218 1.485,219 51.506,220 14.069,221 179.634,222 19.379,223 0.931,224 1.279,225 44.13,226 11.188,227 149.815,228 16.601,229 0.369,230 1.143,231 33.546,232 10.447,233 48.552,234 15.373,235 32,236 0.235,237 0.392,238 0.611,239 0.677,240 0.736,241 0.788,242 3.302,243 1.431,244 28.4,245 1,246 11,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 3,278 2,281 2,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 6,323 1,325 1,327 3,331 2,334 5,335 1,336 1,338 3,343 2,345 4,346 1,348 1,350 3,355 2,357 3,358 1,359 1,361 1284,362 16.181,363 16.181,364 16.181,365 16.181,366 16.181,367 15.636,368 9.954,369 10.337,370 16.48,371 12.392,372 12.392,373 12.392,374 12.392,375 12.392,376 11.458,377 9.826,378 5.009,379 12.888,380 4.632,381 3.673,382 2.335,383 1.934,384 1.568,385 1.254,386 3.926,388 1,389 676,393 2.284,394 35.509,395 1,396 0.83,397 0.83,398 1,399 1,400 0.83,401 0.5,402 57,403 359,404 4.691,405 4.459,406 4.131,407 3.62,408 6.444,409 4.007,410 3.098,411 3.138,412 1.2,413 10.154,414 2.81,415 3.611,416 3.492,417 5.278,418 3.368,419 2.385,420 2.755,422 6.771,423 2.323,424 2.982,425 2.343,426 4.392,427 2.933,428 1.933,429 1.98,431 4.423,432 1.933,433 2.932,434 1.931,435 3.938,436 2.769,437 1.784,438 1.932,440 3.853,441 1.749,442 2.741,443 1.735,444 3.775,445 2.716,446 1.722,447 1.74,449 3.432,450 1.695,451 2.441,452 1.439,453 3.551,454 2.425,455 1.426,456 1.437,458 2.782,459 1.424,460 2.052,461 1.119,462 3.268,463 2.031,464 1.034,465 1.043,467 1.967,468 1.03,469 1.603,470 0.836,471 3.029,472 1.575,473 0.582,474 0.588,476 1.073,477 0.576,478 1.122,479 0.699,480 2.817,481 1.089,482 0.104,483 0.105,484 0.192,485 0.102,486 1,487 0.4,488 2.641,489 0.77,490 -0.185,491 -0.191,492 -0.544,493 -0.175,494 1,495 0.101,496 2.247,497 0.759,498 -0.231,499 -0.247,500 -0.626,501 -0.224,502 0.896,503 0.006,504 2,505 0.57,506 -0.414,507 -0.433,508 -0.827,509 -0.403,510 0.64,511 -0.121,512 2,513 0.114,514 -0.86,515 -0.883,517 -1.667,518 -0.819,519 0.397,520 -0.588,521 2,523 -1,524 -1,526 -2,527 -0.9,528 12.467,529 0.479,530 0.859,531 0.033,532 19.25,533 0.74,534 4.5,535 0.173,536 14.75,537 0.567,538 32.948,539 1.267,540 34.633,541 0.517,542 14.153,543 0.544,544 2.745,545 0.106,546 9.311,547 0.358,548 0.099,549 0.08,550 0.655,551 1.874,552 1.1,553 1.668,554 0.698,555 1.46,556 0.594,557 1.258,558 1.112,559 1.23,560 0.373,561 1.201,562 0.893,563 1.194,564 0.934,565 0.909,566 0.95,567 0.821,568 0.989,569 1.143,570 1.04,571 1.05,572 0.866,573 1.104,574 1.241,575 1.298,576 0.8,577 0.961,578 0.877,579 0.869,580 0.739,581 0.901,582 0.834,583 0.887,584 0.718,585 0.918,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 7637,597 15710,598 1.758,599 61.2,600 14,603 2,604 2,605 2,607 1.685,608 1.608,609 3.592,610 0.289,611 96.058,612 1.434,613 2.393,614 3.731,615 4.133,616 4.498,617 4.812,618 3.046,619 4.258,620 4.663,621 3.913,622 1271.82,623 8.055,624 17947.5,625 406.428,626 1.573,627 4.574,628 0.3,629 0.007,630 0.069,631 0.027,632 0.012,633 0.01,634 0.008,635 0.533,636 0.33,637 2.95,638 133.09,639 0.078,640 -0.279,641 0.192,642 -0.123,643 -0.096,644 -0.056,645 0.245,646 0.02,647 -0.016,648 -0.047,649 0.313,650 -0.054,651 -0.102,652 -0.112,653 0.091,654 0.011,655 0.14,656 0.061,657 0.137,659 0.073,660 0.011,661 0.023,662 -0.153,663 -0.047,664 0.299,665 0.059,666 0.438,667 0.056,668 -0.004,669 -0.016,670 0.014,671 0.028,672 0.028,673 -0.018,674 0.038,675 4.346,676 5.233,678 32.367,679 0.99,680 1.147,681 0.587,682 3.258,683 3.497,684 3.332,685 3.497,686 3.434,687 3.611,688 2.996,689 2.944,690 2.89,691 2.833,692 8.089,693 0.528,694 393.69,695 3.258,696 4.745,697 5.451,698 6.29,699 7.02,700 7.876,701 8.618,702 9.486,703 10.234,704 11.111,705 3,706 1,712 1,723 67,724 3,726 25,727 66,728 19,736 1,740 12,741 1,742 18,744 3,745 1,746 3,747 1,749 41,750 5,751 2,752 7,753 1,755 2,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 26,784 1,785 1,786 13,787 1,790 1,793 1,795 6,797 1,798 3,801 16.167,802 12.45,803 5.958,804 4.689,806 0.2,807 1.034,808 0.847,809 13.4,810 6.064,811 3.367,812 3.738,813 3.497,814 3.714,815 3.664,816 4.043,817 3.135,818 3.091,819 3.045,820 2.996,821 0.889,822 27,823 9.966,824 4.126,825 7.901,826 19.119,827 15.149,828 2.401,829 62.417,831 459.073,832 71.617,833 16.405,835 112.141,836 5.807,837 65.809,838 571.214,839 16.405,840 34.014,841 30.885,842 22.212,843 113.051,844 5.222}
{0 CHEMBL308869,1 1.096,2 2.476,3 1.372,4 2.63,5 -0.055,6 -0.1,7 6.73,10 6.747,11 4.221,12 3.241,13 2.341,14 11.073,15 3.194,16 0.748,17 0.747,18 1.328,19 1.002,20 0.049,21 -0.074,22 -0.16,23 -0.148,24 -0.145,25 -0.5,26 -0.335,27 -0.134,30 12.492,31 14.978,32 17.261,33 15.915,34 19.671,35 3.241,36 17.776,37 11.122,38 22.017,39 11.073,40 19.646,41 12.298,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 15.304,56 27.173,57 16.9,58 11.912,59 33.924,60 16.446,61 29.062,62 18.055,63 12.755,64 36.308,65 17.583,66 5.226,67 5.22,68 3.925,69 17.612,70 5.146,71 6.747,72 4.221,73 3.241,74 2.341,75 11.073,76 3.194,77 2.069,78 2.076,79 2.026,80 2.015,86 0.86,87 1.22,88 1.232,89 0.043,90 0.88,91 0.04,92 -0.411,93 0.547,94 1.379,95 1.487,96 19,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.815,103 0.812,104 0.31,105 9,106 8,107 7,108 2.07,109 1.431,110 1.338,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 5,118 0.008,119 6,120 106,121 5.657,122 35.206,123 19.05,124 231.635,125 -1.1,126 -1.19,127 -1.28,128 0.27,129 0.125,130 -0.134,131 0.018,132 1.488,133 13.808,134 1.978,135 3.911,136 103.987,137 5.98,139 4.208,140 4.357,141 3.7,142 3.61,143 5.078,144 3.521,145 4.837,146 5.076,147 3.875,148 3.998,149 5.936,150 3.858,151 5.155,152 5.432,153 3.823,154 4.204,155 5.936,156 3.986,157 5.285,158 5.605,159 3.944,160 4.194,161 6.071,162 3.979,163 5.17,164 5.438,165 4.033,166 4.143,167 6.125,168 3.967,169 5.18,170 5.452,171 4.039,172 4.114,173 6.465,174 3.953,175 5.144,176 5.403,177 3.534,178 3.947,179 6.264,180 3.79,181 4.894,182 5.204,183 3.362,184 3.843,185 5.627,186 3.614,187 0.143,188 0.868,189 21.245,190 5.993,191 17.303,192 9.064,193 0.696,194 1.28,195 33.303,196 9.999,197 89.925,198 14.69,199 0.451,200 1.535,201 44.035,202 13.491,203 62.699,204 19.547,205 0.657,206 1.537,207 51.172,208 13.366,209 77.832,210 20.033,211 0.941,212 1.452,213 49.184,214 12.153,215 95.296,216 17.702,217 0.971,218 1.38,219 50.926,220 12.653,221 189.585,222 17.982,223 1.032,224 1.176,225 43.538,226 9.553,227 156.132,228 14.985,229 0.372,230 1.053,231 31.906,232 9.475,233 49.537,234 14.175,235 32,236 0.245,237 0.415,238 0.638,239 0.707,240 0.764,241 0.81,242 3.302,243 1.383,244 27.3,245 1,246 10,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 5,277 1,278 3,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 3,302 1,304 2,305 2,306 3,309 2,310 1,311 2,314 2,315 2,318 3,319 1,320 2,322 5,327 2,331 2,334 4,335 1,336 1,338 3,343 3,345 3,346 1,348 1,350 3,355 3,357 2,358 1,359 1,361 1284,362 16.181,363 16.181,364 16.181,365 16.181,366 16.181,367 15.636,368 12.405,369 10.337,370 16.362,371 12.392,372 12.392,373 12.392,374 12.392,375 12.392,376 11.458,377 11.35,378 5.009,379 12.71,380 4.556,381 3.516,382 2.163,383 1.742,384 1.394,385 1.114,386 3.926,388 1,389 676,393 2.284,394 34.851,395 1,396 0.83,397 0.83,398 1,399 1,400 0.83,401 0.5,402 57.5,403 359,404 4.691,405 3.626,406 4.131,407 3.496,408 6.444,409 4.02,410 3.098,411 3.138,412 1.2,413 10.154,414 2.839,415 3.611,416 3.228,417 5.278,418 3.372,419 2.385,420 2.755,422 6.771,423 2.334,424 2.982,425 2.244,426 4.392,427 2.932,428 1.933,429 1.98,431 4.423,432 1.931,433 2.932,434 1.937,435 3.938,436 2.769,437 1.784,438 1.932,440 3.853,441 1.745,442 2.741,443 1.759,444 3.775,445 2.716,446 1.722,447 1.74,449 3.432,450 1.701,451 2.441,452 1.476,453 3.551,454 2.417,455 1.426,456 1.437,458 2.782,459 1.412,460 2.052,461 1.098,462 3.268,463 2.02,464 1.034,465 1.043,467 1.967,468 1.018,469 1.603,470 0.741,471 3.029,472 1.566,473 0.582,474 0.588,476 1.073,477 0.572,478 1.122,479 0.637,480 2.817,481 1.092,482 0.104,483 0.105,484 0.192,485 0.103,486 1,487 0.156,488 2.641,489 0.771,490 -0.185,491 -0.191,492 -0.544,493 -0.176,494 1,495 0.1,496 2.247,497 0.764,498 -0.231,499 -0.247,500 -0.626,501 -0.225,502 0.896,503 0.021,504 2,505 0.577,506 -0.414,507 -0.433,508 -0.827,509 -0.41,510 0.64,511 -0.383,512 2,513 0.14,514 -0.86,515 -0.883,517 -1.667,518 -0.859,519 0.397,520 -0.6,521 2,523 -1,524 -1,526 -2,527 -0.9,528 12.367,529 0.476,530 0.859,531 0.033,532 19.5,533 0.75,534 4.5,535 0.173,536 15,537 0.577,538 31.993,539 1.231,540 34.733,541 0.526,542 15.108,543 0.581,544 2.995,545 0.115,546 9.061,547 0.348,548 0.1,549 0.081,550 0.681,551 1.992,552 1.073,553 1.733,554 0.714,555 1.465,556 0.537,557 1.171,558 1.029,559 1.146,560 0.34,561 1.175,562 0.825,563 1.229,564 0.965,565 0.911,566 0.958,567 0.817,568 0.941,569 1.158,570 1.004,571 1.02,572 0.854,573 1.18,574 1.263,575 1.346,576 0.804,577 0.981,578 0.757,579 0.753,580 0.805,581 0.968,582 0.896,583 0.956,584 0.78,585 0.987,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 7637,597 16326,598 1.758,599 60.6,600 14,603 3,604 2,605 2,607 1.685,608 1.608,609 3.592,610 1.012,611 98.239,612 1.488,613 2.529,614 3.882,615 4.303,616 4.65,617 4.93,618 3.046,619 4.258,620 4.663,621 3.913,622 1271.82,623 8.055,624 17947.5,625 398.93,626 1.573,627 4.574,628 0.3,629 0.007,630 0.069,631 0.027,632 0.012,633 0.01,634 0.008,635 0.533,636 0.33,637 2.95,638 133.09,639 0.077,640 -0.367,641 0.204,642 -0.182,643 -0.107,644 -0.07,645 0.333,646 0.103,647 0.009,648 -0.014,649 0.358,650 -0.05,651 -0.124,652 -0.124,653 0.08,654 -0.029,655 0.143,656 0.052,657 0.138,658 -0.023,659 0.117,660 0.007,661 0.042,662 -0.173,663 -0.036,664 0.347,665 0.062,666 0.474,667 0.034,668 0.06,669 -0.042,670 -0.016,671 -0.011,672 -0.004,673 -0.035,674 -0.002,675 4.596,676 5.122,678 32.367,679 0.993,680 1.151,681 0.584,682 3.258,683 3.497,684 3.332,685 3.497,686 3.434,687 3.611,688 2.996,689 2.944,690 2.89,691 2.833,692 8.089,693 0.528,694 394.68,695 3.258,696 4.745,697 5.451,698 6.29,699 7.02,700 7.876,701 8.618,702 9.486,703 10.234,704 11.111,705 4.5,706 2,712 1,723 66,724 3,726 25,727 65,728 18,736 1,740 11,741 1,742 17,744 3,745 1,746 3,747 1,749 40,750 6,751 3,752 8,753 1,755 3,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 26,784 1,785 1,786 12,787 2,790 1,793 1,795 6.1,797 1,798 3,801 16.167,802 12.2,803 5.958,804 4.522,806 0.2,807 1.034,808 0.848,809 13.347,810 6.064,811 3.367,812 3.738,813 3.497,814 3.714,815 3.664,816 4.043,817 3.135,818 3.091,819 3.045,820 2.996,821 0.889,822 27,823 9.974,824 4.13,825 7.939,826 18.935,827 14.807,828 2.439,829 63.417,831 435.531,832 70.05,833 32.81,835 112.141,836 5.569,837 64.481,838 547.672,839 32.81,840 34.014,841 29.557,842 38.379,843 113.051,844 6.097}
{0 CHEMBL309568,1 1.114,2 2.42,3 1.353,4 2.619,5 -0.067,6 -0.11,7 6.73,10 6.747,11 4.168,12 3.241,13 2.341,14 11.073,15 2.988,16 0.72,17 0.733,18 1.273,19 1.091,20 0.049,21 -0.086,22 -0.157,23 -0.081,24 -0.11,25 -0.443,26 -0.33,27 -0.182,30 12.492,31 14.978,32 17.261,33 15.915,34 19.671,35 3.241,36 17.776,37 11.122,38 22.017,39 11.073,40 19.646,41 12.298,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 14.625,56 27.173,57 16.9,58 11.912,59 33.924,60 15.703,61 29.062,62 18.055,63 12.755,64 36.308,65 16.769,66 5.21,67 5.22,68 3.925,69 17.612,70 4.931,71 6.747,72 4.168,73 3.241,74 2.341,75 11.073,76 2.988,77 2.071,78 2.086,79 2.027,80 2.02,86 0.86,87 1.19,88 1.219,89 0.043,90 0.88,91 0.044,92 -0.384,93 0.547,94 1.379,95 1.445,96 21,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.815,103 0.899,104 0.33,105 10,106 9,107 8,108 2.074,109 1.445,110 1.367,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 7,118 0.008,119 7,120 106,121 5.657,122 35.449,123 19.05,124 236.103,125 -0.87,126 -0.98,127 -1.08,128 0.267,129 0.019,130 -0.36,131 0.13,132 1.434,133 13.808,134 2.854,135 8.146,136 105.288,137 5.876,139 4.215,140 4.361,141 3.686,142 3.65,143 5.066,144 3.546,145 4.851,146 5.086,147 3.864,148 4.041,149 5.892,150 3.89,151 5.187,152 5.462,153 3.824,154 4.24,155 5.972,156 4.016,157 5.303,158 5.623,159 3.937,160 4.235,161 6.067,162 4.01,163 5.193,164 5.459,165 4.027,166 4.196,167 6.118,168 4.005,169 5.219,170 5.494,171 4.025,172 4.178,173 6.446,174 4.001,175 5.179,176 5.431,177 3.541,178 4.026,179 6.281,180 3.847,181 4.974,182 5.297,183 3.362,184 3.901,185 5.663,186 3.653,187 0.134,188 0.881,189 21.197,190 6.694,191 15.662,192 9.531,193 0.562,194 1.33,195 34.021,196 10.774,197 77.998,198 15.448,199 0.465,200 1.612,201 44.949,202 14.331,203 64.087,204 20.385,205 0.621,206 1.626,207 51.125,208 14.468,209 72.205,210 21.015,211 0.86,212 1.54,213 49.469,214 13.38,215 88.287,216 18.951,217 0.872,218 1.485,219 51.506,220 14.069,221 179.634,222 19.379,223 0.931,224 1.279,225 44.13,226 11.188,227 149.815,228 16.601,229 0.369,230 1.143,231 33.546,232 10.447,233 48.552,234 15.373,235 32,236 0.235,237 0.392,238 0.611,239 0.677,240 0.736,241 0.788,242 3.302,243 1.431,244 28.4,245 1,246 11,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 3,278 2,281 2,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 6,323 1,325 1,327 3,331 2,334 5,335 1,336 1,338 3,343 2,345 4,346 1,348 1,350 3,355 2,357 3,358 1,359 1,361 1284,362 16.181,363 16.181,364 16.181,365 16.181,366 16.181,367 15.636,368 9.954,369 10.337,370 16.48,371 12.392,372 12.392,373 12.392,374 12.392,375 12.392,376 11.458,377 9.826,378 5.009,379 12.888,380 4.632,381 3.673,382 2.335,383 1.934,384 1.568,385 1.254,386 3.926,388 1,389 676,393 2.284,394 35.509,395 1,396 0.83,397 0.83,398 1,399 1,400 0.83,401 0.5,402 57,403 359,404 4.691,405 4.459,406 4.131,407 3.62,408 6.444,409 4.007,410 3.098,411 3.138,412 1.2,413 10.154,414 2.81,415 3.611,416 3.492,417 5.278,418 3.368,419 2.385,420 2.755,422 6.771,423 2.323,424 2.982,425 2.343,426 4.392,427 2.933,428 1.933,429 1.98,431 4.423,432 1.933,433 2.932,434 1.931,435 3.938,436 2.769,437 1.784,438 1.932,440 3.853,441 1.749,442 2.741,443 1.735,444 3.775,445 2.716,446 1.722,447 1.74,449 3.432,450 1.695,451 2.441,452 1.439,453 3.551,454 2.425,455 1.426,456 1.437,458 2.782,459 1.424,460 2.052,461 1.119,462 3.268,463 2.031,464 1.034,465 1.043,467 1.967,468 1.03,469 1.603,470 0.836,471 3.029,472 1.575,473 0.582,474 0.588,476 1.073,477 0.576,478 1.122,479 0.699,480 2.817,481 1.089,482 0.104,483 0.105,484 0.192,485 0.102,486 1,487 0.4,488 2.641,489 0.77,490 -0.185,491 -0.191,492 -0.544,493 -0.175,494 1,495 0.101,496 2.247,497 0.759,498 -0.231,499 -0.247,500 -0.626,501 -0.224,502 0.896,503 0.006,504 2,505 0.57,506 -0.414,507 -0.433,508 -0.827,509 -0.403,510 0.64,511 -0.121,512 2,513 0.114,514 -0.86,515 -0.883,517 -1.667,518 -0.819,519 0.397,520 -0.588,521 2,523 -1,524 -1,526 -2,527 -0.9,528 12.467,529 0.479,530 0.859,531 0.033,532 19.25,533 0.74,534 4.5,535 0.173,536 14.75,537 0.567,538 32.948,539 1.267,540 34.633,541 0.517,542 14.153,543 0.544,544 2.745,545 0.106,546 9.311,547 0.358,548 0.099,549 0.08,550 0.655,551 1.874,552 1.1,553 1.668,554 0.698,555 1.46,556 0.594,557 1.258,558 1.112,559 1.23,560 0.373,561 1.201,562 0.893,563 1.194,564 0.934,565 0.909,566 0.95,567 0.821,568 0.989,569 1.143,570 1.04,571 1.05,572 0.866,573 1.104,574 1.241,575 1.298,576 0.8,577 0.961,578 0.877,579 0.869,580 0.739,581 0.901,582 0.834,583 0.887,584 0.718,585 0.918,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 7637,597 15710,598 1.758,599 61.2,600 14,603 2,604 2,605 2,607 1.685,608 1.608,609 3.592,610 0.289,611 96.058,612 1.434,613 2.393,614 3.731,615 4.133,616 4.498,617 4.812,618 3.046,619 4.258,620 4.663,621 3.913,622 1271.82,623 8.055,624 17947.5,625 406.428,626 1.573,627 4.574,628 0.3,629 0.007,630 0.069,631 0.027,632 0.012,633 0.01,634 0.008,635 0.533,636 0.33,637 2.95,638 133.09,639 0.078,640 -0.279,641 0.192,642 -0.123,643 -0.096,644 -0.056,645 0.245,646 0.02,647 -0.016,648 -0.047,649 0.313,650 -0.054,651 -0.102,652 -0.112,653 0.091,654 0.011,655 0.14,656 0.061,657 0.137,659 0.073,660 0.011,661 0.023,662 -0.153,663 -0.047,664 0.299,665 0.059,666 0.438,667 0.056,668 -0.004,669 -0.016,670 0.014,671 0.028,672 0.028,673 -0.018,674 0.038,675 4.346,676 5.233,678 32.367,679 0.99,680 1.147,681 0.587,682 3.258,683 3.497,684 3.332,685 3.497,686 3.434,687 3.611,688 2.996,689 2.944,690 2.89,691 2.833,692 8.089,693 0.528,694 393.69,695 3.258,696 4.745,697 5.451,698 6.29,699 7.02,700 7.876,701 8.618,702 9.486,703 10.234,704 11.111,705 3,706 1,712 1,723 67,724 3,726 25,727 66,728 19,736 1,740 12,741 1,742 18,744 3,745 1,746 3,747 1,749 41,750 5,751 2,752 7,753 1,755 2,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 26,784 1,785 1,786 13,787 1,790 1,793 1,795 6,797 1,798 3,801 16.167,802 12.45,803 5.958,804 4.689,806 0.2,807 1.034,808 0.847,809 13.4,810 6.064,811 3.367,812 3.738,813 3.497,814 3.714,815 3.664,816 4.043,817 3.135,818 3.091,819 3.045,820 2.996,821 0.889,822 27,823 9.966,824 4.126,825 7.901,826 19.119,827 15.149,828 2.401,829 62.417,831 459.073,832 71.617,833 16.405,835 112.141,836 5.807,837 65.809,838 571.214,839 16.405,840 34.014,841 30.885,842 22.212,843 113.051,844 5.222}
{0 CHEMBL319635,1 1.168,2 2.722,3 1.666,4 2.915,5 -0.07,6 -0.19,7 6.421,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.674,17 0.666,18 1.37,19 1.016,20 0.044,21 -0.101,22 -0.226,23 -0.161,24 -0.09,25 -0.569,26 -0.458,27 -0.159,30 11.719,31 14.168,32 16.329,33 15.282,34 18.687,35 3.141,36 17.081,37 10.47,38 20.947,39 10.207,40 18.894,41 11.621,42 23.278,43 20.716,44 12.705,45 9.364,46 25.576,47 22.547,48 13.843,49 10.232,50 27.899,51 24.384,52 14.956,53 11.062,54 30.212,55 13.84,56 26.226,57 16.092,58 11.92,59 32.534,60 14.884,61 28.072,62 17.22,63 12.761,64 34.852,65 15.908,66 5.084,67 5.107,68 3.925,69 16.407,70 4.755,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.026,80 1.984,86 0.82,87 1.338,88 1.31,89 0.041,90 0.88,91 0.062,92 -0.482,93 0.6,94 1.573,95 1.452,96 11,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.78,103 0.852,104 0.275,105 5,106 4,107 3,108 2.041,109 1.38,110 1.329,111 3.158,112 3.158,113 15.31,114 16.435,115 17.549,116 3.158,117 1,118 0.009,119 2,120 83,121 5,122 22.647,123 15.27,124 128.132,125 0.91,126 0.71,127 0.43,128 0.309,129 0.138,130 -2.138,131 4.571,132 1.424,133 10.667,134 0.584,135 0.341,136 81.884,137 5.708,139 3.989,140 4.152,141 3.261,142 3.334,143 4.956,144 3.275,145 4.588,146 4.842,147 3.535,148 3.72,149 5.565,150 3.606,151 4.901,152 5.176,153 3.465,154 3.924,155 5.707,156 3.738,157 5.048,158 5.384,159 3.575,160 3.888,161 5.827,162 3.705,163 4.87,164 5.143,165 3.545,166 3.8,167 5.859,168 3.671,169 4.885,170 5.176,171 3.66,172 3.752,173 6.099,174 3.63,175 4.801,176 5.056,177 3.185,178 3.576,179 5.953,180 3.456,181 4.566,182 4.88,183 2.983,184 3.482,185 5.329,186 3.28,187 0.063,188 0.665,189 13.558,190 4.391,191 9.433,192 6.957,193 0.448,194 0.969,195 23.523,196 6.954,197 47.649,198 11.129,199 0.35,200 1.149,201 30.495,202 9.229,203 48.351,204 14.811,205 0.511,206 1.115,207 33.875,208 8.737,209 60.067,210 15.009,211 0.668,212 1.028,213 30.8,214 7.531,215 63.242,216 12.636,217 0.61,218 0.947,219 30.564,220 7.515,221 112.846,222 12.716,223 0.763,224 0.794,225 29.111,226 5.769,227 113.156,228 10.095,229 0.284,230 0.714,231 20.921,232 6.03,233 37.057,234 9.798,235 25,236 0.247,237 0.46,238 0.72,239 0.787,240 0.818,241 0.818,242 3.1,243 1.201,244 28.3,245 1,246 6,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 1,327 1,331 2,334 1,335 1,336 1,338 2,343 2,345 1,346 1,348 1,350 2,355 2,357 1,358 1,359 1,361 686,362 13.06,363 13.06,364 13.06,365 13.06,366 13.06,367 12.698,368 14.641,369 8.364,370 13.294,371 9.903,372 9.903,373 9.903,374 9.903,375 9.903,376 9.3,377 17.97,378 4.041,379 10.277,380 4.304,381 3.08,382 1.585,383 1.199,384 1.02,385 1.02,386 3.712,388 1,389 415,393 1.81,394 24.573,395 1,396 0.67,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 46.5,403 224,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.942,425 2.307,426 4.325,427 2.847,428 1.854,429 1.937,430 0.247,431 4.301,432 1.84,433 2.829,434 1.899,435 3.824,436 2.694,437 1.708,438 1.823,440 3.607,441 1.666,442 2.423,443 1.574,444 3.389,445 2.373,446 1.375,447 1.41,449 2.648,450 1.368,451 1.84,452 1.032,453 3.053,454 1.778,455 0.795,456 0.812,458 1.433,459 0.778,460 1.17,461 0.786,462 2.79,463 1.11,464 0.138,465 0.139,467 0.244,468 0.134,469 1,470 0.494,471 2.411,472 0.769,473 -0.209,474 -0.216,476 -0.613,477 -0.201,478 0.9,479 0.262,480 2,481 0.7,482 -0.291,483 -0.317,484 -0.693,485 -0.283,486 0.51,487 0.098,488 2,489 0.4,490 -0.617,491 -0.674,492 -1.138,493 -0.622,494 0.395,495 -0.289,496 2,497 -0.001,498 -1,499 -1,500 -2,501 -0.9,503 -0.6,504 1.723,505 -0.1,506 -1,507 -1,508 -2.294,509 -0.9,511 -0.6,512 1.374,513 -0.1,514 -1,515 -1.2,516 -0.4,517 -3,518 -0.962,520 -0.618,521 1.149,522 -0.149,523 -1.159,524 -1.306,525 -0.4,526 -3,527 -1.179,528 9.7,529 0.462,530 0.672,531 0.032,532 15.75,533 0.75,534 3,535 0.143,536 12.75,537 0.607,538 22.863,539 1.089,540 27.8,541 0.525,542 12.282,543 0.585,544 2.961,545 0.141,546 6.781,547 0.323,548 0.041,549 0.155,550 0.862,551 2.019,552 1.136,553 1.671,554 0.689,555 1.466,556 0.622,557 1.136,558 1.03,559 1.123,560 0.343,561 1.121,562 0.854,563 1.306,564 0.906,565 0.683,566 0.795,567 0.742,568 0.934,569 1.209,570 0.958,571 1.037,572 0.787,573 1.112,574 0.753,575 1.048,576 0.78,577 0.907,578 0.757,579 0.758,580 0.901,581 0.916,582 0.956,583 0.955,584 0.876,585 0.962,586 6,587 0.083,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.1,596 3828,597 8342,598 1.739,599 60.4,600 14,603 3,604 2,605 2,607 1.63,608 1.585,609 3.269,610 1.109,611 75.467,612 1.424,613 2.648,614 4.143,615 4.529,616 4.708,617 4.708,618 2.689,619 3.975,620 4.356,621 3.55,622 745.43,623 7.458,624 8666,625 303.58,626 1.648,627 4.265,628 0.3,629 0.008,630 0.071,631 0.029,632 0.013,633 0.011,634 0.008,635 0.537,636 0.33,637 2.623,638 98.32,639 -0.054,640 -0.406,641 -0.008,642 -0.187,643 -0.049,644 -0.104,645 0.197,646 0.146,647 0.015,648 0.026,649 0.244,650 -0.003,651 -0.171,652 -0.218,653 0.114,654 -0.03,655 0.234,656 0.094,657 0.175,658 -0.063,659 0.124,660 -0.126,661 -0.002,662 -0.162,663 -0.068,664 0.324,665 0.251,666 0.402,667 0.058,668 0.063,669 -0.068,670 0.032,671 -0.018,672 0.021,673 -0.055,674 0.013,675 2.562,676 4.788,678 20.603,679 0.992,680 1.154,681 0.574,682 3.045,683 3.258,684 3.091,685 3.258,686 3.178,687 3.296,688 2.708,689 2.639,690 2.565,691 2.398,692 6.419,693 0.525,694 302.5,695 3.045,696 4.511,697 5.209,698 6.033,699 6.756,700 7.593,701 8.326,702 9.173,703 9.911,704 10.764,705 5.7,709 2,712 1,723 53,724 2,726 20,727 52,728 15,735 1,736 1,740 7,741 2,742 13,744 2,746 2,747 2,749 32,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 21,785 1,786 8,787 2,790 1,793 1,795 5.7,797 1,798 2,801 13.25,802 10.117,803 4.875,804 3.55,806 0.163,807 1.03,808 0.827,809 10.439,810 5.609,811 3.135,812 3.401,813 3.219,814 3.434,815 3.367,816 3.664,817 2.833,818 2.773,819 2.708,820 2.485,821 0.857,822 21,823 7.832,824 3.016,825 7.937,826 15.021,827 11.302,828 2.437,829 51.167,831 341.362,832 58.619,833 36.022,835 92.973,837 58.619,838 434.335,839 36.022,840 34.014,841 55.44,843 93.883,844 4.361}
{0 CHEMBL48257,1 1.154,2 1.555,3 1.192,4 1.89,5 -0.034,6 -0.117,7 7.164,10 7.175,11 4.426,12 3.469,13 2.341,14 12.628,15 3.34,16 0.701,17 0.607,18 1.357,19 1.005,20 0.043,21 -0.088,22 -0.116,23 -0.019,24 -0.007,25 -0.197,26 -0.162,27 -0.064,30 12.927,31 15.548,32 17.945,33 16.245,34 20.488,35 3.469,36 18.158,37 11.408,38 22.962,39 12.628,40 20.082,41 12.642,42 25.486,43 22.013,44 13.835,45 9.343,46 27.991,47 23.95,48 15.062,49 10.217,50 30.514,51 25.891,52 16.278,53 11.051,54 33.032,55 15.755,56 27.836,57 17.507,58 11.912,59 35.557,60 16.949,61 29.784,62 18.734,63 12.755,64 38.082,65 18.14,66 5.497,67 5.469,68 3.925,69 20.112,70 5.318,71 7.175,72 4.426,73 3.469,74 2.341,75 12.628,76 3.34,77 2.112,78 2.101,79 2.062,80 2.022,86 0.8,87 1.154,88 1.164,89 0.028,90 0.88,91 0.131,92 -0.201,93 0.275,94 0.675,95 1.286,96 29,97 5.252,98 5.899,99 6.863,100 7.628,101 8.53,102 1.83,103 0.954,104 0.273,105 14,106 13,107 12,108 2.09,109 1.456,110 1.415,111 3.471,112 3.471,113 16.322,114 17.546,115 18.767,116 3.471,117 11,118 0.011,119 12,120 57,121 4.95,122 11.007,123 17.613,124 130.25,125 -1.93,126 -1.99,127 -1.99,128 0.189,129 0.02,130 0.702,131 0.493,132 1.262,133 15.821,134 4.569,135 20.877,136 112.649,137 5.415,139 4.32,140 4.469,141 3.563,142 3.735,143 5.162,144 3.653,145 4.967,146 5.198,147 3.887,148 4.153,149 5.816,150 4.024,151 5.339,152 5.612,153 3.876,154 4.359,155 6.05,156 4.168,157 5.432,158 5.747,159 3.937,160 4.367,161 6.147,162 4.165,163 5.363,164 5.643,165 3.788,166 4.319,167 6.128,168 4.119,169 5.352,170 5.675,171 3.791,172 4.257,173 6.168,174 4.038,175 5.238,176 5.535,177 3.502,178 4.123,179 6.054,180 3.905,181 5.095,182 5.423,183 3.385,184 4.022,185 5.691,186 3.778,187 0.103,188 0.937,189 19.229,190 7.421,191 11.254,192 10.771,193 0.476,194 1.475,195 34.193,196 11.818,197 46.621,198 17.694,199 0.609,200 1.824,201 46.045,202 15.563,203 48.342,204 23.378,205 0.683,206 1.866,207 48.43,208 15.921,209 66.52,210 24.368,211 0.714,212 1.759,213 46.689,214 15.062,215 62.906,216 22.792,217 0.614,218 1.67,219 44.027,220 14.558,221 89.335,222 22.274,223 0.604,224 1.451,225 40.122,226 12.488,227 74.012,228 19.108,229 0.338,230 1.316,231 33.211,232 11.526,233 33.529,234 17.541,235 36,236 0.203,237 0.347,238 0.542,239 0.616,240 0.679,241 0.737,242 3.372,243 1.273,244 31.1,245 1,246 15,249 2,250 2,251 1,253 1,261 1,269 1,270 1,271 1,273 3,276 2,278 2,281 1,282 1,283 1,286 1,288 1,290 2,291 1,292 1,295 1,297 2,301 1,302 1,304 1,306 1,309 1,310 1,311 1,312 1,313 1,315 2,318 1,319 1,320 2,322 10,323 1,325 1,327 2,331 2,334 9,335 1,336 1,338 2,343 2,345 8,346 1,348 1,350 2,355 2,357 7,358 1,359 1,361 1490,362 18.148,363 18.148,364 18.148,365 18.148,366 18.148,367 17.941,368 11.646,369 11.67,370 18.326,371 13.892,372 13.892,373 13.892,374 13.892,375 13.892,376 13.581,377 15.491,378 5.67,379 14.217,380 4.948,381 4.048,382 2.836,383 2.372,384 1.982,385 1.619,386 4.022,388 1,389 874,391 116.541,393 2.431,394 28.993,395 1,396 0.83,397 0.83,398 0.6,399 1,400 0.83,401 0.5,402 60.5,403 443,404 4.47,405 3.895,406 3.919,407 3.601,408 6.521,409 3.861,410 2.919,411 2.919,412 1.216,413 10.269,414 2.731,415 3.621,416 3.356,417 5.371,418 3.395,419 2.419,420 2.763,421 1.2,422 6.99,423 2.342,424 2.996,425 2.462,426 4.438,427 2.957,428 1.957,429 1.996,431 4.484,432 1.957,433 2.955,434 1.957,435 3.973,436 2.831,437 1.834,438 1.955,440 3.909,441 1.83,442 2.828,443 1.832,444 3.89,445 2.763,446 1.793,447 1.827,449 3.641,450 1.709,451 2.624,452 1.63,453 3.743,454 2.622,455 1.623,456 1.624,458 3.215,459 1.621,460 2.354,461 1.363,462 3.531,463 2.353,464 1.354,465 1.354,467 2.653,468 1.353,469 2.031,470 1.044,471 3.368,472 2.031,473 1.031,474 1.031,476 1.99,477 1.031,478 1.67,479 0.795,480 3.228,481 1.669,482 0.67,483 0.67,484 1.268,485 0.669,486 1.287,487 0.68,488 3.026,489 1.285,490 0.287,491 0.287,492 0.536,493 0.286,494 1,495 0.343,496 2.812,497 0.902,498 -0.089,499 -0.089,500 -0.175,501 -0.088,502 0.91,503 0.261,504 2.538,505 0.834,506 -0.146,507 -0.151,508 -0.44,509 -0.14,510 0.757,511 0.139,512 2.366,513 0.694,514 -0.247,515 -0.247,517 -0.726,518 -0.231,519 0.611,520 -0.048,521 2,522 0.551,523 -0.426,524 -0.43,526 -0.973,527 -0.41,528 13.233,529 0.473,530 0.737,531 0.026,532 17.75,533 0.634,534 1.5,535 0.054,536 16.25,537 0.58,538 39.195,539 1.4,540 36.867,541 0.498,542 10.518,543 0.376,544 2.257,545 0.081,546 11.006,547 0.393,548 0.068,549 0.076,550 0.906,551 1.725,552 1.199,553 1.57,554 0.842,555 1.44,556 0.762,557 1.318,558 1.117,559 1.299,560 0.417,561 1.245,562 1.11,563 1.147,564 0.936,565 0.813,566 0.927,567 0.887,568 1.035,569 1.202,570 1.057,571 1.108,572 0.593,573 0.954,574 0.781,575 0.959,576 0.571,577 0.901,578 0.908,579 0.926,580 0.707,581 0.922,582 0.879,583 0.934,584 0.691,585 0.931,586 7,587 0.103,588 1.556,589 2.313,590 1.196,591 0.819,592 0.344,593 0.2,594 0.156,595 0.126,596 10710,597 18469,598 1.865,599 62.2,600 11,603 2,604 2,606 2,607 1.7,608 1.732,609 3.832,610 0.176,611 93.374,612 1.262,613 2.162,614 3.373,615 3.838,616 4.227,617 4.591,618 3.339,619 4.28,620 4.771,621 4.099,622 1549.23,623 8.246,624 23574.8,625 459.5,626 1.43,627 4.709,628 0.25,629 0.006,630 0.07,631 0.033,632 0.01,633 0.008,634 0.007,635 0.466,636 0.33,637 3.252,638 148.253,639 -0.024,640 -0.185,641 0.013,642 -0.081,643 -0.068,644 -0.039,645 0.176,646 -0.042,647 -0.009,648 -0.096,649 0.231,650 -0.074,651 -0.082,652 -0.09,653 0.155,654 0.026,655 0.139,656 0.036,657 0.082,658 -0.093,659 -0.028,660 -0.155,661 -0.054,662 -0.126,663 -0.11,664 0.196,665 0.145,666 0.267,667 0.057,668 0.008,669 -0.007,670 0.018,671 0.031,672 0.025,673 -0.01,674 0.032,675 2.532,676 4.837,677 0.214,678 37.673,679 0.984,680 1.144,681 0.58,682 3.367,683 3.611,684 3.611,685 3.871,686 3.871,687 4.025,688 3.689,689 3.738,690 3.434,691 3.401,692 9.039,693 0.523,694 400.7,695 3.367,696 4.86,697 5.609,698 6.466,699 7.244,700 8.128,701 8.923,702 9.828,703 10.633,704 11.553,705 1.4,712 1,723 74,724 1,726 28,727 74,728 23,732 1,733 1,736 1,738 2,740 17,741 1,742 22,744 1,746 1,747 1,749 46,750 4,751 2,752 5,755 1,756 1,757 1,758 1,759 4,767 1,770 1,776 2,777 1,778 1,780 3,782 28,785 2,786 17,788 1,790 1,792 1,793 1,795 5.4,796 1,797 1,798 1,799 1,801 16.167,802 13.317,803 6.458,804 5.447,806 0.076,807 1.012,808 0.834,809 12.494,810 6.531,811 3.401,812 3.664,813 3.638,814 3.912,815 3.912,816 4.127,817 3.761,818 3.892,819 3.497,820 3.466,821 1,822 33,823 10.565,824 4.271,825 7.634,826 21.082,827 17.154,828 2.134,829 59.75,831 517.928,832 68.757,835 121.512,837 68.757,838 639.44,840 25.618,841 42.229,842 42.683,843 79.738,844 3.456}
{0 CHEMBL75880,1 1.084,2 1.216,3 1.061,4 1.225,5 -0.077,6 -0.057,7 6.317,10 6.515,11 4.028,12 3.03,13 0.4,14 10.259,15 3.025,16 0.861,17 0.863,18 0.858,19 1.034,20 0.048,21 -0.082,22 -0.046,23 -0.059,24 -0.068,25 -0.105,26 -0.098,27 -0.087,30 11.627,31 14.237,32 16.309,33 15.355,34 18.739,35 3.03,36 17.16,37 10.101,38 20.963,39 10.259,40 18.979,41 11.309,42 23.329,43 20.809,44 12.29,46 25.615,47 22.647,48 13.436,50 27.958,51 24.492,52 14.48,54 30.269,55 14.442,56 26.343,57 15.6,59 32.603,60 15.561,61 28.198,62 16.676,64 34.923,65 16.639,66 5.066,67 5.03,68 0.8,69 16.993,70 5.025,71 6.515,72 4.028,73 3.03,74 0.4,75 10.259,76 3.025,77 2.107,78 2.134,79 2.056,80 2.012,86 0.8,87 1.062,88 1.069,89 0.011,90 0.88,91 -0.019,92 -0.101,93 0.262,94 0.776,95 0.803,96 25,97 0.008,99 0.001,102 1.816,103 1.116,104 0.28,105 17,106 21,107 20,108 2.178,109 1.62,110 1.442,111 3.03,112 3.03,113 14.48,114 15.6,115 16.676,116 3.03,117 19,118 0.003,119 18,121 2.345,124 28.208,125 -6.06,126 -5.91,127 -5.49,129 -0.056,130 4.829,131 23.319,132 1.05,133 7.25,134 5.721,135 32.725,136 87.227,137 5.046,139 4.033,140 4.193,141 3.269,142 3.568,143 4.637,144 3.455,145 4.727,146 4.957,147 3.58,148 4.057,149 5.249,150 3.884,151 5.152,152 5.459,153 3.602,154 4.262,155 5.577,156 4.025,157 5.182,158 5.505,159 3.538,160 4.244,161 5.574,162 3.99,163 5.153,164 5.47,165 3.64,166 4.249,167 5.57,168 4.018,169 5.218,170 5.526,171 3.657,172 4.309,173 5.673,174 4.073,175 5.282,176 5.618,177 3.428,178 4.265,179 5.696,180 3.977,181 5.131,182 5.504,183 2.85,184 3.971,185 5.473,186 3.61,187 0.069,188 0.758,189 14.466,190 6.218,191 4.147,192 8.995,193 0.13,194 1.326,195 25.985,196 10.998,197 7.725,198 15.999,199 0.178,200 1.728,201 34.844,202 14.695,203 10.187,204 21.398,205 0.169,206 1.713,207 34.693,208 14.889,209 9.451,210 21.545,211 0.173,212 1.709,213 34.472,214 14.557,215 10.323,216 21.195,217 0.206,218 1.846,219 37.383,220 15.235,221 12.834,222 22.471,223 0.2,224 1.818,225 37.344,226 15.466,227 12.959,228 22.671,229 0.146,230 1.4,231 29.292,232 12.526,233 9.591,234 18.146,235 28,236 0.18,237 0.271,238 0.458,239 0.657,240 0.717,241 0.717,242 3.059,243 1.318,244 34.5,246 14,247 3,250 1,251 1,278 3,286 2,297 2,309 4,320 4,322 18,331 2,334 14,345 7,357 2,361 564,362 14.104,363 14.104,364 14.104,365 14.104,366 14.104,367 14.104,368 7.906,369 8.913,370 14.17,371 10.932,372 10.932,373 10.932,374 10.932,375 10.932,376 10.932,377 12.5,378 4.302,379 11.036,380 4.732,381 4.201,382 3.109,383 1.951,384 1.6,385 1.6,386 3.746,388 1,389 313,391 200.641,393 0.975,394 3.266,395 0.75,396 0.83,397 1,398 0.5,399 0.5,400 1,401 1,402 40.5,403 145,404 4.03,405 3.04,406 3.454,407 2.594,408 5.326,409 3.424,410 2.454,411 2.454,413 6.918,414 2.378,415 3.278,416 2.278,417 5.247,418 3.278,419 2.278,420 2.278,422 6.4,423 2.278,424 2.714,425 1.726,426 4.141,427 2.712,428 1.714,429 1.714,431 3.822,432 1.71,433 2.443,434 1.486,435 3.606,436 2.434,437 1.443,438 1.443,440 3.061,441 1.43,442 2.317,443 1.317,444 3.555,445 2.317,446 1.317,447 1.317,449 2.88,450 1.317,451 2,452 1.163,453 3.306,454 2,455 1,456 1,458 2.136,459 1,460 2,461 1,462 3.247,463 2,464 1,465 1,467 2.136,468 1,469 2,470 1,471 3.247,472 1.959,473 1,474 1,476 2.136,477 0.956,478 1.733,479 0.75,480 3.247,481 1.728,482 0.733,483 0.733,484 1.909,485 0.729,486 0.73,487 -0.227,488 2.613,489 0.718,490 -0.27,491 -0.27,492 -0.667,493 -0.267,494 0.295,495 -0.705,496 2.198,497 0.295,498 -0.705,499 -0.705,500 -1.547,501 -0.705,502 0.123,503 -0.785,504 1.555,505 0.108,506 -0.877,507 -0.877,508 -1.924,509 -0.861,511 -0.908,512 1.555,514 -1,515 -1,517 -2.347,518 -0.973,520 -1,521 1.555,523 -1,524 -1,526 -2.347,527 -1,528 9.9,529 0.495,530 0.239,531 0.012,532 11.5,533 0.575,536 11.5,537 0.575,538 28.721,539 1.436,540 24.9,541 0.453,542 1.316,543 0.066,544 0.419,545 0.021,546 9.514,547 0.476,549 0.202,550 1.265,551 1.402,552 1.293,553 1.342,554 1.341,555 1.323,556 1.326,557 1.387,558 1.337,559 1.36,560 1.291,561 1.351,562 1.163,563 1.053,564 0.998,565 0.987,566 1.006,567 1.002,568 1.005,569 0.937,570 0.974,571 0.961,572 1.38,573 1.099,574 1.112,575 1.076,576 1.301,577 1.082,578 1.011,579 1.023,580 0.813,581 0.856,582 0.904,583 0.894,584 0.901,585 0.901,586 2,588 1.333,589 0.813,590 0.693,591 0.313,592 0.082,593 0.146,594 0.064,596 3696,597 4040,598 2.169,599 63.6,600 3,603 1,605 6,607 1.626,608 2.143,609 2.88,610 -0.468,611 57.739,612 1.05,613 1.581,614 2.672,615 3.83,616 4.181,617 4.181,618 2.195,619 3.122,620 4.295,621 2.993,622 568.625,623 7.376,624 5915.84,625 317.975,626 0.722,627 4.3,628 0.091,630 0.03,631 0.028,632 0.007,633 0.007,635 0.225,636 0.67,638 87.298,639 0.047,640 0.032,641 0.063,642 0.052,643 -0.018,644 0.057,645 -0.086,646 -0.144,647 -0.138,648 -0.146,649 -0.093,650 -0.144,651 -0.019,652 -0.039,653 -0.002,654 -0.016,655 -0.009,656 -0.013,657 -0.011,658 0.085,659 -0.001,660 0.063,661 0.033,662 0.122,663 0.045,664 -0.074,665 -0.074,666 -0.04,667 -0.071,668 -0.08,669 -0.05,670 -0.015,671 -0.043,672 -0.03,673 -0.071,674 -0.035,675 0.474,676 1.328,677 0.9,678 13.02,679 0.966,680 1.137,681 0.599,682 3.135,683 3.367,684 3.611,685 3.85,686 4.078,687 3.97,688 4.078,689 4.111,690 4.043,691 3.807,692 4.717,693 0.527,694 277.55,695 3.135,696 4.615,697 5.434,698 6.271,699 7.111,700 7.96,701 8.808,702 9.662,703 10.515,704 11.371,705 1.8,706 1,723 55,726 22,727 57,728 19,732 3,733 3,738 14,739 2,740 15,742 19,743 3,749 35,750 1,751 1,752 1,755 1,758 1,767 3,773 1,778 3,782 20,786 15,787 1,790 4,801 9.333,802 9.083,803 4.556,804 4.347,807 1,808 0.933,809 5.821,810 6.293,811 3.135,812 3.367,813 3.611,814 3.85,815 4.078,816 3.97,817 4.078,818 4.111,819 4.043,820 3.807,821 0.8,822 27,823 7.566,824 3.167,825 7.017,826 16.344,827 14.847,828 1.517,829 30.333,830 0.017,831 400.217,832 37.589,833 18.011,837 37.589,838 400.217,839 18.011,841 37.589,842 18.011,844 4.114}
{0 CHEMBL76417,1 1.16,2 1.74,3 1.206,4 2.237,5 -0.029,6 -0.142,7 6.445,10 6.456,11 4.047,12 3.139,13 2.341,14 10.199,15 2.85,16 0.571,17 0.438,18 1.267,19 0.995,20 0.032,21 -0.083,22 -0.153,23 -0.08,24 -0.076,25 -0.209,26 -0.16,27 -0.062,30 11.658,31 14.105,32 16.29,33 15.196,34 18.648,35 3.139,36 17.002,37 10.393,38 20.921,39 10.199,40 18.822,41 11.567,42 23.252,43 20.652,44 12.646,45 9.343,46 25.556,47 22.49,48 13.796,49 10.216,50 27.881,51 24.334,52 14.91,53 11.051,54 30.196,55 13.69,56 26.182,57 16.053,58 11.912,59 32.518,60 14.744,61 28.034,62 17.183,63 12.755,64 34.838,65 15.762,66 5.094,67 5.12,68 3.925,69 16.351,70 4.807,71 6.456,72 4.047,73 3.139,74 2.341,75 10.199,76 2.85,77 2.056,78 2.053,79 2.029,80 2.02,86 0.77,87 1.216,88 1.215,89 0.024,90 0.88,91 0.17,92 -0.226,93 0.475,94 1.152,95 0.948,96 25,97 5.222,98 5.899,99 6.854,100 7.628,101 8.527,102 1.801,103 0.854,104 0.312,105 12,106 11,107 10,108 2.081,109 1.445,110 1.361,111 3.145,112 3.145,113 15.07,114 16.203,115 17.324,116 3.145,117 9,118 0.008,119 10,120 79,121 5.292,122 10.943,123 16.66,124 161.909,125 -2.27,126 -2.31,127 -2.28,128 0.224,129 0.021,130 1.042,131 1.086,132 1.221,133 14.64,134 4.458,135 19.875,136 104.168,137 5.198,139 4.23,140 4.387,141 3.425,142 3.634,143 5.054,144 3.538,145 4.865,146 5.115,147 3.649,148 4.021,149 5.647,150 3.867,151 5.187,152 5.476,153 3.596,154 4.203,155 5.836,156 3.978,157 5.284,158 5.619,159 3.669,160 4.182,161 5.918,162 3.948,163 5.164,164 5.461,165 3.6,166 4.127,167 5.836,168 3.92,169 5.161,170 5.469,171 3.609,172 4.118,173 5.914,174 3.905,175 5.158,176 5.463,177 3.367,178 4.029,179 5.957,180 3.799,181 4.999,182 5.334,183 3.236,184 3.915,185 5.562,186 3.658,187 0.097,188 0.853,189 17.671,190 6.75,191 9.716,192 9.927,193 0.37,194 1.291,195 29.832,196 10.408,197 39.603,198 15.678,199 0.406,200 1.545,201 37.664,202 13.485,203 34.537,204 20.16,205 0.566,206 1.536,207 39.313,208 13.355,209 52.296,210 20.375,211 0.53,212 1.436,213 36.779,214 12.314,215 35.779,216 18.605,217 0.333,218 1.426,219 36.071,220 12.306,221 46.565,222 18.693,223 0.506,224 1.306,225 35.614,226 11.254,227 61.932,228 17.247,229 0.271,230 1.169,231 28.87,232 10.259,233 26.401,234 15.567,235 28,236 0.2,237 0.333,238 0.556,239 0.624,240 0.688,241 0.746,242 3.264,243 1.335,244 30.4,245 1,246 13,249 3,250 2,251 1,261 1,269 1,270 1,271 1,273 3,276 1,278 1,281 1,282 1,283 1,290 1,291 1,292 1,295 1,302 1,304 1,306 1,311 1,312 1,313 1,315 2,320 1,322 8,323 1,325 1,327 2,331 1,334 7,335 1,336 1,338 2,343 1,345 6,346 1,348 1,350 2,355 1,357 5,358 1,359 1,361 1128,362 16.148,363 16.148,364 16.148,365 16.148,366 16.148,367 15.941,368 10.513,369 10.745,370 16.415,371 11.92,372 11.92,373 11.92,374 11.92,375 11.92,376 11.609,377 12.354,378 5.243,379 12.363,380 4.887,381 4.074,382 2.714,383 2.297,384 1.907,385 1.552,386 3.894,388 1,389 690,393 2.563,394 19.488,395 1,396 0.83,397 0.83,398 0.4,399 1,400 0.83,401 0.5,402 53.5,403 366,404 4.141,405 3.631,406 3.632,407 3.497,408 5.33,409 3.42,410 2.464,411 2.765,412 1.2,413 6.952,414 2.346,415 3.12,416 2.715,417 4.406,418 2.962,419 1.97,420 2.131,421 0.86,422 4.536,423 1.957,424 2.949,425 1.958,426 3.953,427 2.881,428 1.91,429 1.949,431 3.899,432 1.843,433 2.812,434 1.843,435 3.818,436 2.783,437 1.793,438 1.811,440 3.612,441 1.749,442 2.602,443 1.669,444 3.609,445 2.587,446 1.592,447 1.6,449 3.167,450 1.581,451 2.331,452 1.433,453 3.349,454 2.314,455 1.325,456 1.329,458 2.595,459 1.309,460 2.011,461 1.132,462 3.098,463 1.987,464 1.006,465 1.009,467 1.933,468 0.983,469 1.655,470 0.805,471 2.901,472 1.624,473 0.65,474 0.652,476 1.222,477 0.629,478 1.279,479 0.675,480 2.633,481 1.244,482 0.273,483 0.274,484 0.504,485 0.264,486 0.943,487 0.362,488 2.318,489 0.865,490 -0.108,491 -0.108,492 -0.201,493 -0.105,494 0.886,495 0.099,496 2,497 0.769,498 -0.215,499 -0.224,500 -0.62,501 -0.207,502 0.545,503 -0.001,504 2,505 0.501,506 -0.477,507 -0.48,508 -0.914,509 -0.464,510 0.397,511 -0.271,512 2,513 0.167,514 -0.809,515 -0.812,517 -1.63,518 -0.77,519 0.182,520 -0.577,521 1.756,522 -0.004,523 -1,524 -1,526 -2,527 -0.9,528 11.9,529 0.476,530 0.566,531 0.023,532 15.5,533 0.62,534 1.5,535 0.06,536 14,537 0.56,538 32.705,539 1.308,540 33.4,541 0.484,542 8.861,543 0.354,544 2.138,545 0.086,546 9.711,547 0.388,548 0.034,549 0.084,550 0.884,551 1.827,552 1.267,553 1.659,554 0.774,555 1.524,556 0.968,557 1.223,558 1.208,559 1.231,560 0.408,561 1.228,562 0.973,563 1.191,564 0.889,565 0.75,566 0.879,567 0.84,568 0.956,569 1.089,570 0.972,571 1.01,572 0.917,573 1.083,574 0.957,575 1.086,576 0.974,577 1.032,578 0.899,579 0.915,580 0.714,581 0.919,582 0.878,583 0.928,584 0.701,585 0.923,586 5,587 0.083,588 0.889,589 1.125,590 0.64,591 0.611,592 0.204,593 0.156,594 0.123,595 0.1,596 7680,597 12591,598 1.799,599 63.8,600 14,603 1,604 2,605 2,607 1.67,608 1.676,609 3.727,610 -0.396,611 84.28,612 1.221,613 2.035,614 3.394,615 3.812,616 4.202,617 4.557,618 3.163,619 4.004,620 4.612,621 4.036,622 1210.75,623 7.924,624 17543,625 421.488,626 1.383,627 4.554,628 0.208,629 0.006,630 0.047,631 0.024,632 0.009,633 0.007,634 0.006,635 0.371,636 0.5,637 3.163,638 128.875,639 0.008,640 -0.26,641 0.002,642 -0.144,643 -0.037,644 -0.084,645 0.051,646 0.03,647 -0.077,648 -0.056,649 0.22,650 -0.072,651 -0.123,652 -0.137,653 0.232,654 0.03,655 0.17,656 0.057,657 0.102,658 -0.021,659 0.045,660 -0.05,661 0.025,662 -0.053,663 -0.015,664 0.016,665 0.028,666 0.095,667 -0.027,668 0.01,669 -0.003,670 0.017,671 0.033,672 0.025,673 -0.007,674 0.033,675 2.437,676 3.943,678 31.254,679 0.979,680 1.146,681 0.576,682 3.219,683 3.367,684 3.219,685 3.332,686 3.258,687 3.258,688 2.944,689 2.89,690 2.833,691 2.773,692 8.76,693 0.514,694 358.66,695 3.219,696 4.654,697 5.342,698 6.129,699 6.836,700 7.637,701 8.353,702 9.164,703 9.887,704 10.706,705 1.4,712 1,723 69,724 1,726 24,727 68,728 21,736 1,740 14,741 1,742 20,744 1,746 1,747 1,749 44,750 3,751 1,752 4,755 1,756 1,757 1,759 3,770 1,776 1,777 1,780 4,782 25,785 1,786 15,788 1,790 1,793 1,795 4.3,797 1,798 1,799 1,801 14.917,802 12.867,803 5.958,804 5.064,806 0.071,807 1.012,808 0.837,809 15.507,810 5.858,811 3.258,812 3.434,813 3.258,814 3.401,815 3.332,816 3.401,817 2.996,818 2.944,819 2.89,820 2.833,821 1,822 24,823 9.367,824 3.533,825 7.56,826 18.854,827 14.531,828 2.06,829 51.5,830 0.001,831 506.157,832 74.571,835 78.828,837 74.571,838 584.986,840 34.014,841 39.647,843 79.738,844 4.328}
{0 CHEMBL77174,1 1.112,2 2.563,3 1.416,4 2.711,5 -0.066,6 -0.115,7 6.722,10 6.747,11 4.221,12 3.241,13 2.341,14 11.073,15 3.194,16 0.752,17 0.75,18 1.362,19 1.002,20 0.052,21 -0.083,22 -0.181,23 -0.166,24 -0.16,25 -0.555,26 -0.374,27 -0.152,30 12.492,31 14.977,32 17.261,33 15.912,34 19.671,35 3.241,36 17.774,37 11.122,38 22.017,39 11.073,40 19.645,41 12.295,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 15.304,56 27.173,57 16.9,58 11.912,59 33.924,60 16.446,61 29.062,62 18.055,63 12.755,64 36.308,65 17.583,66 5.224,67 5.214,68 3.925,69 17.612,70 5.131,71 6.747,72 4.221,73 3.241,74 2.341,75 11.073,76 3.194,77 2.069,78 2.076,79 2.025,80 2.007,86 0.84,87 1.244,88 1.26,89 0.046,90 0.88,91 0.037,92 -0.457,93 0.589,94 1.524,95 1.521,96 15,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.802,103 0.828,104 0.308,105 7,106 6,107 5,108 2.058,109 1.413,110 1.337,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 3,118 0.008,119 4,120 102,121 5.477,122 35.047,123 17.834,124 202.074,125 -0.62,126 -0.74,127 -0.87,128 0.293,129 0.134,130 -0.614,131 0.378,132 1.526,133 12.208,134 1.065,135 1.135,136 94.785,137 6.11,139 4.119,140 4.265,141 3.64,142 3.509,143 5.011,144 3.426,145 4.743,146 4.98,147 3.817,148 3.895,149 5.886,150 3.764,151 5.054,152 5.324,153 3.762,154 4.107,155 5.869,156 3.896,157 5.197,158 5.515,159 3.89,160 4.096,161 6.012,162 3.888,163 5.071,164 5.331,165 3.983,166 4.039,167 6.07,168 3.874,169 5.082,170 5.346,171 3.99,172 4.008,173 6.426,174 3.859,175 5.042,176 5.292,177 3.451,178 3.82,179 6.216,180 3.679,181 4.761,182 5.067,183 3.263,184 3.7,185 5.535,186 3.48,187 0.129,188 0.787,189 19.598,190 5.31,191 18.005,192 8.094,193 0.677,194 1.152,195 30.692,196 8.893,197 90.099,198 13.101,199 0.43,200 1.381,201 40.694,202 12.13,203 66.131,204 17.572,205 0.648,206 1.378,207 48.21,208 12.001,209 83.287,210 18.093,211 0.929,212 1.297,213 45.763,214 10.793,215 100.139,216 15.712,217 0.938,218 1.222,219 47.763,220 11.288,221 187.276,222 16.019,223 1.053,224 1.021,225 40.376,226 8.191,227 164.755,228 12.992,229 0.361,230 0.902,231 28.709,232 8.114,233 52.256,234 12.208,235 30,236 0.256,237 0.441,238 0.676,239 0.746,240 0.797,241 0.824,242 3.226,243 1.373,244 26.7,245 1,246 8,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 5,277 1,278 3,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 3,302 1,304 2,305 2,306 3,309 2,310 1,311 2,314 2,315 2,318 3,319 1,320 2,322 3,327 2,331 2,334 2,335 1,336 1,338 3,343 3,345 1,346 1,348 1,350 3,355 3,357 1,358 1,359 1,361 1018,362 14.767,363 14.767,364 14.767,365 14.767,366 14.767,367 14.222,368 12.405,369 9.337,370 14.947,371 11.392,372 11.392,373 11.392,374 11.392,375 11.392,376 10.458,377 11.35,378 4.509,379 11.71,380 4.381,381 3.281,382 1.883,383 1.467,384 1.159,385 1.001,386 3.844,388 1,389 548,393 2.042,394 34.375,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 53.5,403 293,404 4.691,405 3.626,406 4.131,407 3.496,408 6.444,409 4.02,410 3.098,411 3.138,412 1.2,413 10.154,414 2.839,415 3.611,416 3.228,417 5.278,418 3.372,419 2.385,420 2.755,422 6.771,423 2.334,424 2.982,425 2.244,426 4.392,427 2.903,428 1.905,429 1.98,431 4.423,432 1.9,433 2.904,434 1.912,435 3.914,436 2.757,437 1.774,438 1.904,440 3.787,441 1.723,442 2.636,443 1.665,444 3.702,445 2.612,446 1.619,447 1.634,449 3.188,450 1.607,451 2.224,452 1.275,453 3.417,454 2.189,455 1.204,456 1.216,458 2.3,459 1.185,460 1.71,461 0.775,462 3.098,463 1.668,464 0.686,465 0.694,467 1.256,468 0.672,469 1.144,470 0.722,471 2.887,472 1.108,473 0.123,474 0.124,476 0.222,477 0.121,478 1,479 0.181,480 2.687,481 0.77,482 -0.188,483 -0.194,484 -0.569,485 -0.178,486 1,487 0.101,488 2.291,489 0.759,490 -0.233,491 -0.251,492 -0.632,493 -0.227,494 0.896,495 0.022,496 2,497 0.509,498 -0.483,499 -0.505,500 -0.926,501 -0.479,502 0.576,503 -0.455,504 2,506 -1,507 -1,508 -1.964,509 -0.9,510 0.396,511 -0.6,512 2,514 -1,515 -1,517 -2,518 -0.9,519 0.067,520 -0.6,521 2,522 -0.002,523 -1,524 -1.03,526 -2.978,527 -0.961,528 11.367,529 0.474,530 0.859,531 0.036,532 18.5,533 0.771,534 4.5,535 0.188,536 14,537 0.583,538 28.277,539 1.178,540 32.133,541 0.536,542 14.75,543 0.615,544 2.995,545 0.125,546 8.061,547 0.336,548 0.109,549 0.088,550 0.683,551 2.042,552 1.053,553 1.754,554 0.718,555 1.461,556 0.538,557 1.141,558 1.006,559 1.111,560 0.341,561 1.139,562 0.841,563 1.256,564 0.963,565 0.909,566 0.954,567 0.799,568 0.937,569 1.18,570 1.006,571 1.022,572 0.871,573 1.202,574 1.291,575 1.384,576 0.819,577 0.979,578 0.731,579 0.726,580 0.846,581 0.968,582 0.908,583 0.953,584 0.82,585 0.983,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 5707,597 13016,598 1.74,599 60,600 14,603 3,604 2,605 2,607 1.666,608 1.582,609 3.419,610 1.08,611 91.541,612 1.526,613 2.626,614 4.024,615 4.44,616 4.748,617 4.906,618 2.876,619 4.022,620 4.547,621 3.729,622 1029.31,623 7.838,624 13300.4,625 354.413,626 1.626,627 4.447,628 0.326,629 0.008,630 0.075,631 0.029,632 0.013,633 0.011,634 0.009,635 0.578,636 0.33,637 2.772,638 118.227,639 0.069,640 -0.408,641 0.214,642 -0.2,643 -0.113,644 -0.077,645 0.332,646 0.133,647 0.024,648 0.009,649 0.361,650 -0.026,651 -0.136,652 -0.137,653 0.076,654 -0.035,655 0.15,656 0.056,657 0.153,658 -0.047,659 0.128,660 -0.003,661 0.047,662 -0.195,663 -0.042,664 0.34,665 0.058,666 0.471,667 0.037,668 0.066,669 -0.054,670 -0.021,671 -0.016,672 -0.005,673 -0.046,674 -0.003,675 4.59,676 5.06,678 26.986,679 0.996,680 1.152,681 0.584,682 3.178,683 3.434,684 3.258,685 3.434,686 3.367,687 3.555,688 2.89,689 2.833,690 2.773,691 2.708,692 7.192,693 0.53,694 366.62,695 3.178,696 4.673,697 5.38,698 6.229,699 6.961,700 7.826,701 8.57,702 9.446,703 10.197,704 11.08,705 5,706 2,712 1,723 60,724 3,726 23,727 59,728 16,736 1,740 9,741 1,742 15,744 3,745 1,746 3,747 1,749 36,750 6,751 3,752 8,753 1,755 3,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 24,784 1,785 1,786 10,787 2,790 1,793 1,795 6.7,797 1,798 3,801 15.167,802 11.2,803 5.458,804 4.022,806 0.214,807 1.038,808 0.844,809 11.677,810 5.922,811 3.296,812 3.689,813 3.434,814 3.664,815 3.611,816 4.007,817 3.045,818 2.996,819 2.944,820 2.89,821 0.875,822 25,823 9.213,824 3.84,825 8.017,826 17.302,827 13.473,828 2.517,829 60.417,831 388.446,832 64.981,833 32.81,835 112.141,836 5.569,837 59.412,838 500.588,839 32.81,840 34.014,841 24.488,842 38.379,843 113.051,844 5.638}
{0 CHEMBL78921,1 1.146,2 2.584,3 1.577,4 2.778,5 -0.057,6 -0.164,7 6.434,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.868,16 0.671,17 0.662,18 1.323,19 1.016,20 0.041,21 -0.089,22 -0.196,23 -0.139,24 -0.078,25 -0.498,26 -0.394,27 -0.135,30 11.719,31 14.17,32 16.329,33 15.287,34 18.687,35 3.141,36 17.085,37 10.47,38 20.947,39 10.207,40 18.896,41 11.626,42 23.278,43 20.718,44 12.705,45 9.364,46 25.576,47 22.548,48 13.845,49 10.232,50 27.899,51 24.384,52 14.956,53 11.062,54 30.212,55 13.84,56 26.226,57 16.093,58 11.92,59 32.534,60 14.886,61 28.072,62 17.22,63 12.761,64 34.852,65 15.908,66 5.086,67 5.115,68 3.925,69 16.407,70 4.789,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.868,77 2.063,78 2.059,79 2.028,80 2.002,86 0.84,87 1.297,88 1.273,89 0.038,90 0.88,91 0.064,92 -0.423,93 0.555,94 1.41,95 1.404,96 15,97 5.343,98 5.976,99 6.917,100 7.669,101 8.559,102 1.801,103 0.832,104 0.281,105 7,106 6,107 5,108 2.059,109 1.412,110 1.33,111 3.158,112 3.158,113 15.31,114 16.435,115 17.549,116 3.158,117 3,118 0.009,119 4,120 87,121 5.196,122 22.778,123 16.464,124 151.449,125 -0.5,126 -0.62,127 -0.77,128 0.28,129 0.126,130 -0.733,131 0.538,132 1.389,133 12.261,134 1.496,135 2.239,136 91.086,137 5.603,139 4.091,140 4.254,141 3.347,142 3.452,143 5.028,144 3.384,145 4.697,146 4.951,147 3.61,148 3.842,149 5.634,150 3.715,151 5.018,152 5.3,153 3.547,154 4.04,155 5.786,156 3.843,157 5.149,158 5.486,159 3.649,160 4.008,161 5.897,162 3.813,163 4.99,164 5.271,165 3.621,166 3.93,167 5.927,168 3.783,169 5.003,170 5.3,171 3.728,172 3.888,173 6.153,174 3.747,175 4.929,176 5.195,177 3.292,178 3.736,179 6.013,180 3.593,181 4.725,182 5.043,183 3.119,184 3.651,185 5.445,186 3.436,187 0.076,188 0.746,189 15.103,190 5.077,191 9.476,192 7.924,193 0.462,194 1.097,195 26.057,196 8.053,197 46.93,198 12.714,199 0.37,200 1.303,201 33.723,202 10.578,203 46.043,204 16.777,205 0.52,206 1.274,207 36.879,208 10.103,209 56.487,210 16.944,211 0.68,212 1.182,213 34.043,214 8.873,215 60.742,216 14.612,217 0.639,218 1.104,219 33.79,220 8.875,221 115.369,222 14.672,223 0.751,224 0.948,225 32.252,226 7.115,227 106.738,228 12.076,229 0.29,230 0.862,231 24.101,232 7.291,233 34.954,234 11.707,235 27,236 0.235,237 0.431,238 0.678,239 0.749,240 0.802,241 0.829,242 3.185,243 1.228,244 28.8,245 1,246 8,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,273 1,276 3,277 1,278 3,286 1,287 1,288 1,290 1,292 2,295 1,296 1,297 3,302 1,304 1,305 1,306 2,309 2,310 1,311 2,314 1,315 1,318 2,319 1,320 2,322 3,327 1,331 2,334 2,335 1,336 1,338 2,343 3,345 1,346 1,348 1,350 2,355 3,357 1,358 1,359 1,361 898,362 14.474,363 14.474,364 14.474,365 14.474,366 14.474,367 14.113,368 14.641,369 9.364,370 14.708,371 10.903,372 10.903,373 10.903,374 10.903,375 10.903,376 10.3,377 17.97,378 4.541,379 11.277,380 4.493,381 3.337,382 1.881,383 1.458,384 1.145,385 0.984,386 3.805,388 1,389 527,393 2.076,394 25.073,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 50.5,403 282,404 4.146,405 3.638,406 3.743,407 3.536,408 5.456,409 3.527,410 2.563,411 2.882,412 1.656,413 7.322,414 2.454,415 3.544,416 3.477,417 4.885,418 3.217,419 2.224,420 2.704,421 1.2,422 5.693,423 2.184,424 2.947,425 2.307,426 4.325,427 2.898,428 1.901,429 1.944,430 0.247,431 4.302,432 1.895,433 2.882,434 1.931,435 3.889,436 2.723,437 1.741,438 1.877,440 3.755,441 1.694,442 2.613,443 1.713,444 3.589,445 2.568,446 1.567,447 1.606,449 3.112,450 1.562,451 2.201,452 1.342,453 3.201,454 2.156,455 1.163,456 1.185,458 2.209,459 1.152,460 1.694,461 0.863,462 3,463 1.641,464 0.657,465 0.668,467 1.194,468 0.644,469 1.14,470 0.776,471 2.701,472 1.091,473 0.115,474 0.115,476 0.207,477 0.111,478 1,479 0.467,480 2.364,481 0.769,482 -0.208,483 -0.215,484 -0.605,485 -0.199,486 0.9,487 0.224,488 2,489 0.71,490 -0.277,491 -0.297,492 -0.646,493 -0.269,494 0.59,495 0.098,496 2,497 0.493,498 -0.525,499 -0.573,500 -1.011,501 -0.528,502 0.399,503 -0.253,504 2,505 0.014,506 -1,507 -1,508 -1.911,509 -0.9,510 0.109,511 -0.563,512 1.742,513 -0.005,514 -1,515 -1,517 -2,518 -0.9,520 -0.6,521 1.455,522 -0.1,523 -1,524 -1.049,526 -2.839,527 -0.96,528 10.7,529 0.465,530 0.672,531 0.029,532 16.75,533 0.728,534 3,535 0.13,536 13.75,537 0.598,538 26.427,539 1.149,540 30.4,541 0.515,542 12.649,543 0.55,544 2.961,545 0.129,546 7.781,547 0.338,548 0.037,549 0.14,550 0.859,551 1.962,552 1.163,553 1.651,554 0.685,555 1.47,556 0.619,557 1.172,558 1.066,559 1.169,560 0.341,561 1.166,562 0.835,563 1.268,564 0.913,565 0.707,566 0.818,567 0.77,568 0.939,569 1.179,570 0.966,571 1.033,572 0.768,573 1.096,574 0.771,575 1.044,576 0.76,577 0.92,578 0.787,579 0.797,580 0.837,581 0.978,582 0.941,583 0.994,584 0.82,585 0.985,586 6,587 0.099,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 5314,597 10764,598 1.76,599 61,600 14,603 3,604 2,605 2,607 1.652,608 1.614,609 3.46,610 1.032,611 81.962,612 1.389,613 2.546,614 4.002,615 4.425,616 4.738,617 4.899,618 2.881,619 4.23,620 4.488,621 3.755,622 950.04,623 7.706,624 12144.9,625 347.076,626 1.592,627 4.408,628 0.273,629 0.008,630 0.065,631 0.027,632 0.012,633 0.01,634 0.009,635 0.49,636 0.33,637 2.821,638 112.61,639 -0.044,640 -0.356,641 -0.007,642 -0.164,643 -0.042,644 -0.093,645 0.198,646 0.111,647 -0.008,648 -0.006,649 0.24,650 -0.033,651 -0.152,652 -0.191,653 0.116,654 -0.021,655 0.213,656 0.085,657 0.155,658 -0.037,659 0.113,660 -0.104,661 -0.002,662 -0.136,663 -0.057,664 0.325,665 0.229,666 0.403,667 0.051,668 0.055,669 -0.043,670 -0.023,671 -0.008,672 -0.009,673 -0.041,674 -0.003,675 2.559,676 4.873,678 25.44,679 0.989,680 1.152,681 0.575,682 3.135,683 3.332,684 3.178,685 3.332,686 3.258,687 3.367,688 2.833,689 2.773,690 2.708,691 2.639,692 7.302,693 0.524,694 330.56,695 3.135,696 4.595,697 5.293,698 6.107,699 6.828,700 7.656,701 8.386,702 9.225,703 9.961,704 10.806,705 5.1,709 2,712 1,723 59,724 2,726 22,727 58,728 17,735 1,736 1,740 9,741 2,742 15,744 2,746 2,747 2,749 36,750 5,751 3,752 6,755 3,756 1,757 1,759 3,770 1,776 1,780 4,782 23,785 1,786 10,787 2,790 1,793 1,795 5.1,797 1,798 2,801 14.25,802 11.117,803 5.375,804 4.05,806 0.151,807 1.027,808 0.833,809 12.156,810 5.775,811 3.219,812 3.466,813 3.296,814 3.497,815 3.434,816 3.714,817 2.944,818 2.89,819 2.833,820 2.773,821 0.875,822 23,823 8.591,824 3.305,825 7.855,826 16.654,827 12.635,828 2.355,829 54.167,831 388.446,832 63.688,833 36.022,835 92.973,837 63.688,838 481.42,839 36.022,840 34.014,841 60.509,843 93.883,844 4.71}
{0 CHEMBL78979,1 1.134,2 2.788,3 1.655,4 2.872,5 -0.055,6 -0.167,7 6.429,10 6.457,11 4.053,12 3.141,13 2.341,14 10.207,15 2.867,16 0.737,17 0.689,18 1.468,19 0.966,20 0.043,21 -0.089,22 -0.214,23 -0.145,24 -0.111,25 -0.567,26 -0.431,27 -0.111,30 11.719,31 14.169,32 16.329,33 15.284,34 18.687,35 3.141,36 17.083,37 10.47,38 20.947,39 10.207,40 18.895,41 11.624,42 23.278,43 20.717,44 12.705,45 9.713,46 25.576,47 22.547,48 13.844,49 10.593,50 27.899,51 24.384,52 14.956,53 11.386,54 30.212,55 13.815,56 26.226,57 16.093,58 12.244,59 32.534,60 14.86,61 28.072,62 17.22,63 13.057,64 34.852,65 15.886,66 5.118,67 5.111,68 4.043,69 16.407,70 4.752,71 6.457,72 4.053,73 3.141,74 2.341,75 10.207,76 2.867,77 2.061,78 2.057,79 2.028,80 1.989,86 0.84,87 1.333,88 1.297,89 0.039,90 0.88,91 0.056,92 -0.485,93 0.577,94 1.486,95 1.495,96 13,97 5.764,98 6.331,99 7.339,100 8.031,101 8.955,102 1.79,103 0.791,104 0.273,105 6,106 5,107 4,108 2.048,109 1.395,110 1.329,111 3.158,112 3.158,113 15.31,114 16.435,115 17.549,116 3.158,117 2,118 0.009,119 3,120 84,121 5.099,122 22.586,123 15.871,124 139.407,125 -0.25,126 -0.39,127 -0.56,128 0.296,129 0.132,130 -0.977,131 0.954,132 1.409,133 11.455,134 1.687,135 2.847,136 84.535,137 5.773,139 4.028,140 4.178,141 3.313,142 3.375,143 4.997,144 3.321,145 4.634,146 4.876,147 3.585,148 3.754,149 5.636,150 3.645,151 4.931,152 5.199,153 3.509,154 3.953,155 5.724,156 3.771,157 5.078,158 5.404,159 3.622,160 3.912,161 5.867,162 3.739,163 4.902,164 5.16,165 3.593,166 3.815,167 5.902,168 3.699,169 4.895,170 5.166,171 3.715,172 3.759,173 6.152,174 3.654,175 4.82,176 5.054,177 3.231,178 3.576,179 5.96,180 3.474,181 4.536,182 4.822,183 3.058,184 3.496,185 5.349,186 3.317,187 0.049,188 0.675,189 14.039,190 4.783,191 9.165,192 7.297,193 0.55,194 0.991,195 24.808,196 7.408,197 55.882,198 11.605,199 0.36,200 1.187,201 31.543,202 9.822,203 48.294,204 15.405,205 0.553,206 1.152,207 35.402,208 9.287,209 63.329,210 15.552,211 0.76,212 1.032,213 32.191,214 7.992,215 68.107,216 12.955,217 0.724,218 0.943,219 31.51,220 7.97,221 124.563,222 12.925,223 0.864,224 0.781,225 30.035,226 6.191,227 115.577,228 10.213,229 0.282,230 0.738,231 20.924,232 6.146,233 36.866,234 9.788,235 26,236 0.243,237 0.445,238 0.698,239 0.764,240 0.808,241 0.82,242 3.144,243 1.199,244 29.1,245 1,246 7,249 3,250 2,251 1,261 1,262 1,269 1,270 1,271 1,272 1,273 2,276 3,278 2,281 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 2,327 2,331 1,334 1,335 1,336 1,338 3,343 2,345 1,346 1,348 1,350 2,355 2,357 1,358 1,359 1,361 780,362 13.767,363 13.767,364 13.767,365 13.767,366 13.767,367 13.405,368 13.335,369 8.864,370 14.082,371 10.403,372 10.403,373 10.403,374 10.403,375 10.403,376 9.8,377 15.897,378 4.291,379 10.897,380 4.372,381 3.197,382 1.728,383 1.346,384 1.092,385 1.019,386 3.76,388 1,389 469,393 1.959,394 26.919,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 49,403 252,404 4.146,405 3.677,406 3.743,407 3.594,408 5.456,409 3.516,410 2.563,411 2.882,412 2.186,413 7.322,414 2.43,415 3.544,416 3.487,417 4.885,418 3.195,419 2.224,420 2.704,421 1.2,422 5.693,423 2.123,424 2.944,425 2.318,426 4.325,427 2.874,428 1.88,429 1.94,430 0.366,431 4.302,432 1.868,433 2.86,434 2.013,435 3.862,436 2.699,437 1.726,438 1.855,440 3.694,441 1.657,442 2.532,443 1.754,444 3.501,445 2.482,446 1.486,447 1.523,449 2.914,450 1.474,451 2.044,452 1.291,453 3.112,454 1.977,455 1.002,456 1.023,458 1.863,459 0.97,460 1.46,461 0.801,462 2.919,463 1.38,464 0.423,465 0.429,467 0.75,468 0.4,469 1,470 0.701,471 2.566,472 0.811,473 -0.137,474 -0.137,476 -0.272,477 -0.129,478 0.902,479 0.436,480 2.188,481 0.769,482 -0.216,483 -0.224,484 -0.618,485 -0.208,486 0.846,487 0.1,488 2,489 0.64,490 -0.37,491 -0.417,492 -0.838,493 -0.364,494 0.405,495 0.049,496 2,497 0.17,498 -0.829,499 -0.882,500 -1.538,501 -0.821,502 0.272,503 -0.353,504 1.85,505 -0.001,506 -1,507 -1,508 -2,509 -0.9,511 -0.6,512 1.604,513 -0.1,514 -1,515 -1,517 -2.607,518 -0.9,520 -0.6,521 1.192,522 -0.1,523 -1,524 -1.237,525 -0.4,526 -3,527 -0.963,528 10.133,529 0.461,530 0.672,531 0.031,532 16.25,533 0.739,534 3,535 0.136,536 13.25,537 0.602,538 24.455,539 1.112,540 29.167,541 0.53,542 12.65,543 0.575,544 3.006,545 0.137,546 7.236,547 0.329,548 0.039,549 0.148,550 0.839,551 1.978,552 1.103,553 1.701,554 0.686,555 1.473,556 0.661,557 1.127,558 1.026,559 1.11,560 0.342,561 1.112,562 0.827,563 1.299,564 0.882,565 0.695,566 0.804,567 0.746,568 0.9,569 1.216,570 0.938,571 1.016,572 0.847,573 1.089,574 0.765,575 1.086,576 0.79,577 0.928,578 0.709,579 0.709,580 0.966,581 1.08,582 1.048,583 1.091,584 0.946,585 1.085,586 6,587 0.083,588 1.111,589 1.5,590 0.72,591 0.944,592 0.245,593 0.188,594 0.148,595 0.12,596 4529,597 9965,598 1.75,599 60,600 14,603 2,604 2,605 2,607 1.641,608 1.6,609 3.364,610 0.348,611 77.51,612 1.409,613 2.584,614 4.053,615 4.435,616 4.69,617 4.762,618 2.833,619 3.971,620 4.423,621 3.656,622 844.523,623 7.585,624 10299.8,625 317.975,626 1.62,627 4.338,628 0.286,629 0.007,630 0.068,631 0.028,632 0.013,633 0.011,634 0.009,635 0.512,636 0.33,637 2.77,638 105.411,639 -0.036,640 -0.39,641 0.004,642 -0.211,643 -0.042,644 -0.112,645 0.228,646 0.128,647 0.019,648 0.031,649 0.268,650 -0.005,651 -0.176,652 -0.214,653 0.091,654 -0.001,655 0.23,656 0.086,657 0.173,658 -0.076,659 0.129,660 -0.12,661 0.016,662 -0.174,663 -0.054,664 0.357,665 0.257,666 0.444,667 0.045,668 0.123,669 -0.09,670 -0.061,671 -0.083,672 -0.063,673 -0.073,674 -0.071,675 2.588,676 4.723,678 23.041,679 0.995,680 1.15,681 0.575,682 3.091,683 3.296,684 3.135,685 3.296,686 3.219,687 3.332,688 2.773,689 2.708,690 2.639,691 2.565,692 6.858,693 0.528,694 317.51,695 3.091,696 4.554,697 5.252,698 6.071,699 6.792,700 7.625,701 8.357,702 9.199,703 9.936,704 10.785,705 3.6,709 1,712 1,723 55,724 2,726 21,727 54,728 16,736 1,740 8,741 2,742 14,744 2,746 2,747 2,749 33,750 5,751 2,752 6,755 2,756 1,757 1,759 4,770 1,775 1,776 1,780 4,782 22,785 1,786 9,787 1,788 1,790 1,793 1,795 7.3,797 1,798 2,800 1,801 13.75,802 10.533,803 5.125,804 3.738,806 0.156,807 1.028,808 0.821,809 11.293,810 5.694,811 3.178,812 3.434,813 3.258,814 3.466,815 3.401,816 3.689,817 2.89,818 2.833,819 2.773,820 2.708,821 1,822 22,823 8.212,824 3.161,825 7.939,826 15.74,827 11.813,828 2.439,829 53.667,831 364.904,832 66.127,833 18.011,835 103.973,837 66.127,838 468.877,839 18.011,840 34.014,841 42.451,843 93.883,844 4.652}
{0 CHEMBL80493,1 1.129,2 2.491,3 1.391,4 2.685,5 -0.078,6 -0.125,7 6.722,10 6.747,11 4.168,12 3.241,13 2.341,14 11.073,15 2.988,16 0.721,17 0.735,18 1.3,19 1.102,20 0.052,21 -0.095,22 -0.177,23 -0.09,24 -0.12,25 -0.487,26 -0.365,27 -0.205,30 12.492,31 14.977,32 17.261,33 15.912,34 19.671,35 3.241,36 17.774,37 11.122,38 22.017,39 11.073,40 19.645,41 12.295,42 24.406,43 21.522,44 13.428,45 9.343,46 26.775,47 23.403,48 14.591,49 10.216,50 29.16,51 25.287,52 15.739,53 11.051,54 31.539,55 14.625,56 27.173,57 16.9,58 11.912,59 33.924,60 15.702,61 29.062,62 18.055,63 12.755,64 36.308,65 16.769,66 5.209,67 5.214,68 3.925,69 17.612,70 4.909,71 6.747,72 4.168,73 3.241,74 2.341,75 11.073,76 2.988,77 2.071,78 2.086,79 2.026,80 2.014,86 0.84,87 1.21,88 1.244,89 0.046,90 0.88,91 0.042,92 -0.423,93 0.589,94 1.524,95 1.474,96 17,97 5.218,98 5.899,99 6.853,100 7.628,101 8.527,102 1.803,103 0.913,104 0.328,105 8,106 7,107 6,108 2.064,109 1.436,110 1.351,111 4.477,112 4.477,113 19.499,114 20.994,115 22.491,116 4.477,117 5,118 0.008,119 5,120 102,121 5.477,122 35.29,123 17.834,124 206.221,125 -0.4,126 -0.53,127 -0.68,128 0.291,129 0.019,130 -0.83,131 0.689,132 1.468,133 12.208,134 1.942,135 3.771,136 96.086,137 5.994,139 4.126,140 4.27,141 3.626,142 3.554,143 4.998,144 3.453,145 4.758,146 4.992,147 3.806,148 3.943,149 5.839,150 3.8,151 5.089,152 5.357,153 3.763,154 4.146,155 5.908,156 3.929,157 5.217,158 5.535,159 3.883,160 4.141,161 6.008,162 3.921,163 5.096,164 5.355,165 3.977,166 4.098,167 6.063,168 3.916,169 5.124,170 5.393,171 3.975,172 4.078,173 6.406,174 3.912,175 5.08,176 5.323,177 3.459,178 3.909,179 6.234,180 3.742,181 4.852,182 5.173,183 3.262,184 3.766,185 5.574,186 3.524,187 0.121,188 0.802,189 19.57,190 6.012,191 16.37,192 8.562,193 0.545,194 1.204,195 31.454,196 9.666,197 79.193,198 13.86,199 0.448,200 1.459,201 41.666,202 12.968,203 67.771,204 18.413,205 0.612,206 1.469,207 48.171,208 13.105,209 77.298,210 19.077,211 0.847,212 1.386,213 46.108,214 12.016,215 93.065,216 16.966,217 0.845,218 1.329,219 48.406,220 12.705,221 178.676,222 17.42,223 0.946,224 1.124,225 40.997,226 9.825,227 158.439,228 14.617,229 0.361,230 0.99,231 30.458,232 9.083,233 51.6,234 13.418,235 30,236 0.246,237 0.415,238 0.648,239 0.715,240 0.773,241 0.811,242 3.226,243 1.425,244 27.9,245 1,246 9,249 3,250 2,251 1,261 1,269 1,270 1,271 1,272 1,273 1,276 3,278 2,281 2,286 1,287 1,288 1,290 1,292 4,295 1,296 1,297 1,302 1,304 2,305 2,306 3,309 1,311 1,314 2,315 2,318 2,320 1,322 4,323 1,325 1,327 3,331 2,334 3,335 1,336 1,338 3,343 2,345 2,346 1,348 1,350 3,355 2,357 1,358 1,359 1,361 1018,362 14.767,363 14.767,364 14.767,365 14.767,366 14.767,367 14.222,368 9.954,369 9.337,370 15.066,371 11.392,372 11.392,373 11.392,374 11.392,375 11.392,376 10.458,377 9.826,378 4.509,379 11.888,380 4.463,381 3.447,382 2.058,383 1.657,384 1.312,385 1.083,386 3.844,388 1,389 548,393 2.042,394 35.049,395 1,396 0.83,397 0.83,398 0.9,399 1,400 0.83,401 0.5,402 53,403 293,404 4.691,405 4.459,406 4.131,407 3.62,408 6.444,409 4.007,410 3.098,411 3.138,412 1.2,413 10.154,414 2.81,415 3.611,416 3.492,417 5.278,418 3.368,419 2.385,420 2.755,422 6.771,423 2.323,424 2.982,425 2.343,426 4.392,427 2.905,428 1.905,429 1.98,431 4.423,432 1.904,433 2.904,434 1.902,435 3.914,436 2.754,437 1.774,438 1.904,440 3.787,441 1.716,442 2.636,443 1.627,444 3.702,445 2.619,446 1.619,447 1.634,449 3.188,450 1.617,451 2.224,452 1.253,453 3.417,454 2.202,455 1.204,456 1.216,458 2.3,459 1.201,460 1.71,461 0.923,462 3.098,463 1.68,464 0.686,465 0.694,467 1.256,468 0.68,469 1.144,470 0.715,471 2.887,472 1.106,473 0.123,474 0.124,476 0.222,477 0.12,478 1,479 0.464,480 2.687,481 0.77,482 -0.188,483 -0.194,484 -0.569,485 -0.178,486 1,487 0.101,488 2.291,489 0.754,490 -0.233,491 -0.251,492 -0.632,493 -0.226,494 0.896,495 0.006,496 2,497 0.496,498 -0.483,499 -0.505,500 -0.926,501 -0.466,502 0.576,503 -0.138,504 2,506 -1,507 -1,508 -1.964,509 -0.9,510 0.396,511 -0.6,512 2,513 -0.002,514 -1,515 -1,517 -2,518 -0.9,519 0.067,520 -0.6,521 2,522 -0.035,523 -1,524 -1.03,526 -2.978,527 -0.939,528 11.467,529 0.478,530 0.859,531 0.036,532 18.25,533 0.76,534 4.5,535 0.188,536 13.75,537 0.573,538 29.203,539 1.217,540 32.033,541 0.525,542 13.824,543 0.576,544 2.745,545 0.114,546 8.311,547 0.346,548 0.108,549 0.087,550 0.655,551 1.911,552 1.08,553 1.684,554 0.701,555 1.457,556 0.594,557 1.235,558 1.094,559 1.205,560 0.374,561 1.169,562 0.907,563 1.216,564 0.929,565 0.905,566 0.946,567 0.804,568 0.989,569 1.161,570 1.045,571 1.056,572 0.878,573 1.116,574 1.264,575 1.328,576 0.811,577 0.957,578 0.865,579 0.856,580 0.766,581 0.891,582 0.835,583 0.876,584 0.746,585 0.906,586 7.5,587 0.116,588 1.556,589 1.875,590 0.88,591 1.278,592 0.286,593 0.219,594 0.173,595 0.14,596 5707,597 12480,598 1.74,599 60.7,600 14,603 2,604 2,605 2,607 1.666,608 1.582,609 3.419,610 0.337,611 89.538,612 1.468,613 2.484,614 3.873,615 4.274,616 4.619,617 4.848,618 2.876,619 4.022,620 4.547,621 3.729,622 1029.31,623 7.838,624 13300.4,625 361.775,626 1.626,627 4.447,628 0.326,629 0.008,630 0.075,631 0.029,632 0.013,633 0.011,634 0.009,635 0.578,636 0.33,637 2.772,638 118.227,639 0.073,640 -0.308,641 0.202,642 -0.134,643 -0.1,644 -0.061,645 0.244,646 0.043,647 -0.004,648 -0.028,649 0.316,650 -0.032,651 -0.112,652 -0.124,653 0.088,654 0.01,655 0.147,656 0.066,657 0.151,658 -0.018,659 0.081,660 0.003,661 0.025,662 -0.171,663 -0.054,664 0.294,665 0.057,666 0.435,667 0.062,668 -0.005,669 -0.022,670 0.014,671 0.03,672 0.031,673 -0.024,674 0.044,675 4.34,676 5.171,678 26.986,679 0.993,680 1.148,681 0.587,682 3.178,683 3.434,684 3.258,685 3.434,686 3.367,687 3.555,688 2.89,689 2.833,690 2.773,691 2.708,692 7.192,693 0.53,694 365.63,695 3.178,696 4.673,697 5.38,698 6.229,699 6.961,700 7.826,701 8.57,702 9.446,703 10.197,704 11.08,705 3.3,706 1,712 1,723 61,724 3,726 23,727 60,728 17,736 1,740 10,741 1,742 16,744 3,745 1,746 3,747 1,749 37,750 5,751 2,752 7,753 1,755 2,756 1,757 1,759 4,770 1,776 1,779 1,780 4,782 24,784 1,785 1,786 11,787 1,790 1,793 1,795 6.6,797 1,798 3,801 15.167,802 11.45,803 5.458,804 4.189,806 0.214,807 1.038,808 0.843,809 11.728,810 5.922,811 3.296,812 3.689,813 3.434,814 3.664,815 3.611,816 4.007,817 3.045,818 2.996,819 2.944,820 2.89,821 0.875,822 25,823 9.205,824 3.835,825 7.976,826 17.486,827 13.816,828 2.476,829 59.417,831 411.989,832 66.548,833 16.405,835 112.141,836 5.807,837 60.74,838 524.13,839 16.405,840 34.014,841 25.816,842 22.212,843 113.051,844 5.796}