@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL1667696 @attribute molecule_id {CHEMBL102,CHEMBL127,CHEMBL1436,CHEMBL148,CHEMBL186,CHEMBL29,CHEMBL44354,CHEMBL617,CHEMBL702,CHEMBL996} @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 BAC 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 BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute C. numeric @attribute C.001 numeric @attribute C.002 numeric @attribute C.003 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.008 numeric @attribute C.009 numeric @attribute C.011 numeric @attribute C.012 numeric @attribute C.017 numeric @attribute C.019 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.027 numeric @attribute C.028 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.039 numeric @attribute C.040 numeric @attribute C.041 numeric @attribute C.044 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_LL 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_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AN numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL 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_DL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL 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_DL numeric @attribute CATS2D_05_DN numeric @attribute CATS2D_05_DP numeric @attribute CATS2D_05_LL 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_DP numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL numeric @attribute CATS2D_06_PN numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AN numeric @attribute CATS2D_07_AP numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL 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_DL numeric @attribute CATS2D_08_DN numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_08_PN 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_DP numeric @attribute CATS2D_09_LL numeric @attribute CATS2D_09_NL numeric @attribute CATS2D_09_PL 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 CMC.50 numeric @attribute CMC.80 numeric @attribute cRo5 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr04 numeric @attribute D.Dtr05 numeric @attribute D.Dtr06 numeric @attribute D.Dtr07 numeric @attribute D.Dtr08 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 DLS_cons numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.dm. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. 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.dm. 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.dm. 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.dm. 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.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.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_p 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 GATS3m numeric @attribute GATS3p numeric @attribute GATS3s numeric @attribute GATS3v numeric @attribute GATS4e numeric @attribute GATS4i numeric @attribute GATS4m numeric @attribute GATS4p numeric @attribute GATS4s numeric @attribute GATS4v numeric @attribute GATS5e numeric @attribute GATS5i numeric @attribute GATS5m numeric @attribute GATS5p numeric @attribute GATS5s numeric @attribute GATS5v numeric @attribute GATS6e numeric @attribute GATS6i numeric @attribute GATS6m numeric @attribute GATS6p numeric @attribute GATS6s numeric @attribute GATS6v numeric @attribute GATS7e numeric @attribute GATS7i numeric @attribute GATS7m numeric @attribute GATS7p numeric @attribute GATS7s numeric @attribute GATS7v 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.046 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 Hypertens.50 numeric @attribute Hypertens.80 numeric @attribute Hypnotic.80 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 Infective.50 numeric @attribute Infective.80 numeric @attribute ISIZ numeric @attribute IVDE numeric @attribute IVDM numeric @attribute JGI1 numeric @attribute JGI10 numeric @attribute JGI2 numeric @attribute JGI3 numeric @attribute JGI4 numeric @attribute JGI5 numeric @attribute JGI6 numeric @attribute JGI7 numeric @attribute JGI8 numeric @attribute JGI9 numeric @attribute JGT numeric @attribute LLS_01 numeric @attribute LLS_02 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 MATS3e numeric @attribute MATS3i numeric @attribute MATS3m numeric @attribute MATS3p numeric @attribute MATS3s numeric @attribute MATS3v numeric @attribute MATS4e numeric @attribute MATS4i numeric @attribute MATS4m numeric @attribute MATS4p numeric @attribute MATS4s 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 MATS6i numeric @attribute MATS6m numeric @attribute MATS6p numeric @attribute MATS6s numeric @attribute MATS6v numeric @attribute MATS7e numeric @attribute MATS7i numeric @attribute MATS7m numeric @attribute MATS7p numeric @attribute MATS7s numeric @attribute MATS7v 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 MLOGP numeric @attribute MLOGP2 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.066 numeric @attribute N.067 numeric @attribute N.069 numeric @attribute N.072 numeric @attribute N.074 numeric @attribute N.075 numeric @attribute N.079 numeric @attribute NaaCH numeric @attribute NaaN numeric @attribute NaaO numeric @attribute NaaS numeric @attribute NaasC numeric @attribute NaasN numeric @attribute nAB numeric @attribute nArCNO numeric @attribute nArNH2 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 nCconj numeric @attribute nCIC numeric @attribute nCIR numeric @attribute nCONN numeric @attribute nCp numeric @attribute nCrs numeric @attribute nCrt numeric @attribute nCs numeric @attribute nCsp2 numeric @attribute nCsp3 numeric @attribute nCt numeric @attribute nDB numeric @attribute NdO numeric @attribute NdsCH numeric @attribute NdsN numeric @attribute NdssC numeric @attribute Neoplastic.50 numeric @attribute Neoplastic.80 numeric @attribute nFuranes numeric @attribute nH numeric @attribute nHAcc numeric @attribute nHDon numeric @attribute nHet numeric @attribute nHM numeric @attribute nN numeric @attribute nN. numeric @attribute nN.C.N. numeric @attribute nN.CO.2 numeric @attribute nNq numeric @attribute NNRS numeric @attribute nO numeric @attribute nOHs numeric @attribute nPyridines numeric @attribute nPyrrolidines numeric @attribute nR05 numeric @attribute nR06 numeric @attribute nR07 numeric @attribute nR08 numeric @attribute nRCONHR numeric @attribute nRCONR2 numeric @attribute nRCOOH numeric @attribute nRCOOR numeric @attribute nR.Cs numeric @attribute nR.Ct numeric @attribute nRNH2 numeric @attribute nRNHR numeric @attribute nROCON numeric @attribute nROH numeric @attribute nROR numeric @attribute NRS numeric @attribute nS numeric @attribute NsCH3 numeric @attribute nSK numeric @attribute NsNH2 numeric @attribute NsOH numeric @attribute NssCH2 numeric @attribute NssNH numeric @attribute NssO numeric @attribute NsssCH numeric @attribute NsssN numeric @attribute NssssC numeric @attribute NssssN. numeric @attribute nThiazoles numeric @attribute nThiophenes 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 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 P_VSA_e_1 numeric @attribute P_VSA_e_2 numeric @attribute P_VSA_e_3 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 P_VSA_LogP_5 numeric @attribute P_VSA_LogP_6 numeric @attribute P_VSA_LogP_7 numeric @attribute P_VSA_m_1 numeric @attribute P_VSA_m_2 numeric @attribute P_VSA_m_3 numeric @attribute P_VSA_m_4 numeric @attribute P_VSA_MR_1 numeric @attribute P_VSA_MR_2 numeric @attribute P_VSA_MR_3 numeric @attribute P_VSA_MR_5 numeric @attribute P_VSA_MR_6 numeric @attribute P_VSA_MR_7 numeric @attribute P_VSA_MR_8 numeric @attribute P_VSA_p_1 numeric @attribute P_VSA_p_2 numeric @attribute P_VSA_p_3 numeric @attribute P_VSA_s_2 numeric @attribute P_VSA_s_3 numeric @attribute P_VSA_s_4 numeric @attribute P_VSA_s_5 numeric @attribute P_VSA_s_6 numeric @attribute P_VSA_v_1 numeric @attribute P_VSA_v_2 numeric @attribute P_VSA_v_3 numeric @attribute PW2 numeric @attribute PW3 numeric @attribute PW4 numeric @attribute PW5 numeric @attribute Qindex numeric @attribute Ram numeric @attribute RBF numeric @attribute RBN numeric @attribute RCI numeric @attribute RDCHI numeric @attribute RDSQ numeric @attribute RFD numeric @attribute Rperim numeric @attribute S0K numeric @attribute S.107 numeric @attribute S1K numeric @attribute S2K numeric @attribute S3K numeric @attribute SAacc numeric @attribute SaaCH numeric @attribute SaaN numeric @attribute SaaO numeric @attribute SaaS numeric @attribute SaasC numeric @attribute SaasN numeric @attribute SAdon numeric @attribute SAtot numeric @attribute SCBO numeric @attribute SdO numeric @attribute SdsCH numeric @attribute SdsN numeric @attribute SdssC numeric @attribute Se numeric @attribute Si numeric @attribute SIC0 numeric @attribute SIC1 numeric @attribute SIC2 numeric @attribute SIC3 numeric @attribute SIC4 numeric @attribute SIC5 numeric @attribute SM02_AEA.bo. numeric @attribute SM02_AEA.dm. numeric @attribute SM02_AEA.ed. numeric @attribute SM02_AEA.ri. numeric @attribute SM02_EA numeric @attribute SM02_EA.bo. numeric @attribute SM02_EA.dm. numeric @attribute SM02_EA.ed. numeric @attribute SM02_EA.ri. numeric @attribute SM03_AEA.bo. numeric @attribute SM03_AEA.dm. numeric @attribute SM03_AEA.ed. numeric @attribute SM03_AEA.ri. numeric @attribute SM03_EA numeric @attribute SM03_EA.bo. numeric @attribute SM03_EA.dm. numeric @attribute SM03_EA.ed. numeric @attribute SM03_EA.ri. numeric @attribute SM04_AEA.bo. numeric @attribute SM04_AEA.dm. numeric @attribute SM04_AEA.ed. numeric @attribute SM04_AEA.ri. numeric @attribute SM04_EA numeric @attribute SM04_EA.bo. numeric @attribute SM04_EA.dm. numeric @attribute SM04_EA.ed. numeric @attribute SM04_EA.ri. numeric @attribute SM05_AEA.bo. numeric @attribute SM05_AEA.dm. numeric @attribute SM05_AEA.ed. numeric @attribute SM05_AEA.ri. numeric @attribute SM05_EA numeric @attribute SM05_EA.bo. numeric @attribute SM05_EA.dm. numeric @attribute SM05_EA.ed. numeric @attribute SM05_EA.ri. numeric @attribute SM06_AEA.bo. numeric @attribute SM06_AEA.dm. numeric @attribute SM06_AEA.ed. numeric @attribute SM06_AEA.ri. numeric @attribute SM06_EA numeric @attribute SM06_EA.bo. numeric @attribute SM06_EA.dm. numeric @attribute SM06_EA.ed. numeric @attribute SM06_EA.ri. numeric @attribute SM07_AEA.bo. numeric @attribute SM07_AEA.dm. numeric @attribute SM07_AEA.ed. numeric @attribute SM07_AEA.ri. numeric @attribute SM07_EA numeric @attribute SM07_EA.bo. numeric @attribute SM07_EA.dm. numeric @attribute SM07_EA.ed. numeric @attribute SM07_EA.ri. numeric @attribute SM08_AEA.bo. numeric @attribute SM08_AEA.dm. numeric @attribute SM08_AEA.ed. numeric @attribute SM08_AEA.ri. numeric @attribute SM08_EA numeric @attribute SM08_EA.bo. numeric @attribute SM08_EA.dm. numeric @attribute SM08_EA.ed. numeric @attribute SM08_EA.ri. numeric @attribute SM09_AEA.bo. numeric @attribute SM09_AEA.dm. numeric @attribute SM09_AEA.ed. numeric @attribute SM09_AEA.ri. numeric @attribute SM09_EA numeric @attribute SM09_EA.bo. numeric @attribute SM09_EA.dm. numeric @attribute SM09_EA.ed. numeric @attribute SM09_EA.ri. numeric @attribute SM10_AEA.bo. numeric @attribute SM10_AEA.dm. numeric @attribute SM10_AEA.ed. numeric @attribute SM10_AEA.ri. numeric @attribute SM10_EA numeric @attribute SM10_EA.bo. numeric @attribute SM10_EA.dm. numeric @attribute SM10_EA.ed. numeric @attribute SM10_EA.ri. numeric @attribute SM11_AEA.bo. numeric @attribute SM11_AEA.dm. numeric @attribute SM11_AEA.ed. numeric @attribute SM11_AEA.ri. numeric @attribute SM11_EA numeric @attribute SM11_EA.bo. numeric @attribute SM11_EA.dm. numeric @attribute SM11_EA.ed. numeric @attribute SM11_EA.ri. numeric @attribute SM12_AEA.bo. numeric @attribute SM12_AEA.dm. numeric @attribute SM12_AEA.ed. numeric @attribute SM12_AEA.ri. numeric @attribute SM12_EA numeric @attribute SM12_EA.bo. numeric @attribute SM12_EA.dm. numeric @attribute SM12_EA.ed. numeric @attribute SM12_EA.ri. numeric @attribute SM13_AEA.bo. numeric @attribute SM13_AEA.dm. numeric @attribute SM13_AEA.ed. numeric @attribute SM13_AEA.ri. numeric @attribute SM13_EA numeric @attribute SM13_EA.bo. numeric @attribute SM13_EA.dm. numeric @attribute SM13_EA.ed. numeric @attribute SM13_EA.ri. numeric @attribute SM14_AEA.bo. numeric @attribute SM14_AEA.dm. numeric @attribute SM14_AEA.ed. numeric @attribute SM14_AEA.ri. numeric @attribute SM14_EA numeric @attribute SM14_EA.bo. numeric @attribute SM14_EA.dm. numeric @attribute SM14_EA.ed. numeric @attribute SM14_EA.ri. numeric @attribute SM15_AEA.bo. numeric @attribute SM15_AEA.dm. numeric @attribute SM15_AEA.ed. numeric @attribute SM15_AEA.ri. numeric @attribute SM15_EA numeric @attribute SM15_EA.bo. numeric @attribute SM15_EA.dm. numeric @attribute SM15_EA.ed. numeric @attribute SM15_EA.ri. numeric @attribute SMTI numeric @attribute SMTIV numeric @attribute SNar numeric @attribute Sp numeric @attribute SpAD_AEA.bo. numeric @attribute SpAD_AEA.dm. numeric @attribute SpAD_AEA.ed. numeric @attribute SpAD_AEA.ri. numeric @attribute SpAD_EA numeric @attribute SpAD_EA.bo. numeric @attribute SpAD_EA.dm. numeric @attribute SpAD_EA.ed. numeric @attribute SpAD_EA.ri. numeric @attribute SpDiam_AEA.bo. numeric @attribute SpDiam_AEA.dm. numeric @attribute SpDiam_AEA.ed. numeric @attribute SpDiam_AEA.ri. numeric @attribute SpDiam_EA numeric @attribute SpDiam_EA.bo. numeric @attribute SpDiam_EA.dm. numeric @attribute SpDiam_EA.ed. numeric @attribute SpDiam_EA.ri. numeric @attribute SPI numeric @attribute SpMAD_AEA.bo. numeric @attribute SpMAD_AEA.dm. numeric @attribute SpMAD_AEA.ed. numeric @attribute SpMAD_AEA.ri. numeric @attribute SpMAD_EA numeric @attribute SpMAD_EA.bo. numeric @attribute SpMAD_EA.dm. numeric @attribute SpMAD_EA.ed. numeric @attribute SpMAD_EA.ri. numeric @attribute SpMax1_Bh.e. numeric @attribute SpMax1_Bh.i. numeric @attribute SpMax1_Bh.m. numeric @attribute SpMax1_Bh.p. numeric @attribute SpMax1_Bh.s. numeric @attribute SpMax1_Bh.v. numeric @attribute SpMax2_Bh.e. numeric @attribute SpMax2_Bh.i. numeric @attribute SpMax2_Bh.m. numeric @attribute SpMax2_Bh.p. numeric @attribute SpMax2_Bh.s. numeric @attribute SpMax2_Bh.v. numeric @attribute SpMax3_Bh.e. numeric @attribute SpMax3_Bh.i. numeric @attribute SpMax3_Bh.m. numeric @attribute SpMax3_Bh.p. numeric @attribute SpMax3_Bh.s. numeric @attribute SpMax3_Bh.v. numeric @attribute SpMax4_Bh.e. numeric @attribute SpMax4_Bh.i. numeric @attribute SpMax4_Bh.m. numeric @attribute SpMax4_Bh.p. numeric @attribute SpMax4_Bh.s. numeric @attribute SpMax4_Bh.v. numeric @attribute SpMax5_Bh.e. numeric @attribute SpMax5_Bh.i. numeric @attribute SpMax5_Bh.m. numeric @attribute SpMax5_Bh.p. numeric @attribute SpMax5_Bh.s. numeric @attribute SpMax5_Bh.v. numeric @attribute SpMax6_Bh.e. numeric @attribute SpMax6_Bh.i. numeric @attribute SpMax6_Bh.m. numeric @attribute SpMax6_Bh.p. numeric @attribute SpMax6_Bh.s. numeric @attribute SpMax6_Bh.v. numeric @attribute SpMax7_Bh.e. numeric @attribute SpMax7_Bh.i. numeric @attribute SpMax7_Bh.m. numeric @attribute SpMax7_Bh.p. numeric @attribute SpMax7_Bh.s. numeric @attribute SpMax7_Bh.v. numeric @attribute SpMax8_Bh.e. numeric @attribute SpMax8_Bh.i. numeric @attribute SpMax8_Bh.m. numeric @attribute SpMax8_Bh.p. numeric @attribute SpMax8_Bh.s. numeric @attribute SpMax8_Bh.v. numeric @attribute SpMaxA_AEA.bo. numeric @attribute SpMaxA_AEA.dm. numeric @attribute SpMaxA_AEA.ed. numeric @attribute SpMaxA_AEA.ri. numeric @attribute SpMaxA_EA numeric @attribute SpMax_AEA.bo. numeric @attribute SpMaxA_EA.bo. numeric @attribute SpMax_AEA.dm. numeric @attribute SpMaxA_EA.dm. numeric @attribute SpMax_AEA.ed. numeric @attribute SpMaxA_EA.ed. numeric @attribute SpMax_AEA.ri. numeric @attribute SpMaxA_EA.ri. numeric @attribute SpMax_EA numeric @attribute SpMax_EA.bo. numeric @attribute SpMax_EA.dm. numeric @attribute SpMax_EA.ed. numeric @attribute SpMax_EA.ri. numeric @attribute SpMin1_Bh.e. numeric @attribute SpMin1_Bh.i. numeric @attribute SpMin1_Bh.m. numeric @attribute SpMin1_Bh.p. numeric @attribute SpMin1_Bh.s. numeric @attribute SpMin1_Bh.v. numeric @attribute SpMin2_Bh.e. numeric @attribute SpMin2_Bh.i. numeric @attribute SpMin2_Bh.m. numeric @attribute SpMin2_Bh.p. numeric @attribute SpMin2_Bh.s. numeric @attribute SpMin2_Bh.v. numeric @attribute SpMin3_Bh.e. numeric @attribute SpMin3_Bh.i. numeric @attribute SpMin3_Bh.m. numeric @attribute SpMin3_Bh.p. numeric @attribute SpMin3_Bh.s. numeric @attribute SpMin3_Bh.v. numeric @attribute SpMin4_Bh.e. numeric @attribute SpMin4_Bh.i. numeric @attribute SpMin4_Bh.m. numeric @attribute SpMin4_Bh.p. numeric @attribute SpMin4_Bh.s. numeric @attribute SpMin4_Bh.v. numeric @attribute SpMin5_Bh.e. numeric @attribute SpMin5_Bh.i. numeric @attribute SpMin5_Bh.m. numeric @attribute SpMin5_Bh.p. numeric @attribute SpMin5_Bh.s. numeric @attribute SpMin5_Bh.v. numeric @attribute SpMin6_Bh.e. numeric @attribute SpMin6_Bh.i. numeric @attribute SpMin6_Bh.m. numeric @attribute SpMin6_Bh.p. numeric @attribute SpMin6_Bh.s. numeric @attribute SpMin6_Bh.v. numeric @attribute SpMin7_Bh.e. numeric @attribute SpMin7_Bh.i. numeric @attribute SpMin7_Bh.m. numeric @attribute SpMin7_Bh.p. numeric @attribute SpMin7_Bh.s. numeric @attribute SpMin7_Bh.v. numeric @attribute SpMin8_Bh.e. numeric @attribute SpMin8_Bh.i. numeric @attribute SpMin8_Bh.m. numeric @attribute SpMin8_Bh.p. numeric @attribute SpMin8_Bh.s. numeric @attribute SpMin8_Bh.v. numeric @attribute SRW02 numeric @attribute SRW04 numeric @attribute SRW05 numeric @attribute SRW06 numeric @attribute SRW07 numeric @attribute SRW08 numeric @attribute SRW09 numeric @attribute SRW10 numeric @attribute SsCH3 numeric @attribute SsNH2 numeric @attribute SsOH numeric @attribute SssCH2 numeric @attribute SssNH numeric @attribute SssO numeric @attribute SssS numeric @attribute SsssCH numeric @attribute SsssN numeric @attribute SssssC numeric @attribute SssssN. numeric @attribute Sv numeric @attribute TIC0 numeric @attribute TIC1 numeric @attribute TIC2 numeric @attribute TIC3 numeric @attribute TIC4 numeric @attribute TIC5 numeric @attribute TIE numeric @attribute TPC numeric @attribute TPSA.NO. numeric @attribute TPSA.Tot. numeric @attribute TRS numeric @attribute TWC numeric @attribute Uc numeric @attribute Ui numeric @attribute Uindex numeric @attribute UNIP numeric @attribute VAR numeric @attribute Vindex numeric @attribute VvdwMG numeric @attribute VvdwZAZ numeric @attribute Vx numeric @attribute Wap numeric @attribute X0 numeric @attribute X0A numeric @attribute X0Av numeric @attribute X0sol numeric @attribute X0v numeric @attribute X1 numeric @attribute X1A numeric @attribute X1Av numeric @attribute X1Kup numeric @attribute X1Mad numeric @attribute X1MulPer numeric @attribute X1Per numeric @attribute X1sol numeric @attribute X1v numeric @attribute X2 numeric @attribute X2A numeric @attribute X2Av numeric @attribute X2sol numeric @attribute X2v numeric @attribute X3 numeric @attribute X3A numeric @attribute X3Av numeric @attribute X3sol numeric @attribute X3v numeric @attribute X4 numeric @attribute X4A numeric @attribute X4Av numeric @attribute X4sol numeric @attribute X4v numeric @attribute X5 numeric @attribute X5A numeric @attribute X5Av numeric @attribute X5sol numeric @attribute X5v numeric @attribute Xindex numeric @attribute XMOD numeric @attribute Xt numeric @attribute Xu numeric @attribute Yindex numeric @attribute ZM1 numeric @attribute ZM1Kup numeric @attribute ZM1Mad numeric @attribute ZM1MulPer numeric @attribute ZM1Per numeric @attribute ZM1V numeric @attribute ZM2 numeric @attribute ZM2Kup numeric @attribute ZM2Mad numeric @attribute ZM2MulPer numeric @attribute ZM2Per numeric @attribute ZM2V numeric @attribute pXC50 numeric @data {1 2.007,2 11.567,3 -0.641,4 0.411,5 107.133,6 9.692,7 0.156,8 4.001,9 4.084,10 3.826,11 3.496,12 5.311,13 3.498,14 4.487,15 4.607,16 4.204,17 3.832,18 5.885,19 3.816,20 4.615,21 4.735,22 4.223,23 3.918,24 5.98,25 3.909,26 4.75,27 4.872,28 4.358,29 3.967,30 6.167,31 3.98,32 4.823,33 4.944,34 4.43,35 3.92,36 6.455,37 3.957,38 4.766,39 4.923,40 4.211,41 3.897,42 6.213,43 3.869,44 4.717,45 4.88,46 4.152,47 3.857,48 6.21,49 3.81,50 4.571,51 4.722,52 4.091,53 3.724,54 6.149,55 3.674,56 0.347,57 0.744,58 6.409,59 4.357,60 37.96,61 3.962,62 0.81,63 1.13,64 20.985,65 7.307,66 84.989,67 7.21,68 0.899,69 1.232,70 19.1,71 7.803,72 105.655,73 7.146,74 1.077,75 1.294,76 24.06,77 9.028,78 129.565,79 8.386,80 1.481,81 1.275,82 26.599,83 9.125,84 225.096,85 8.296,86 1.303,87 1.253,88 26.442,89 8.876,90 161.755,91 8.634,92 1.258,93 1.191,94 32.895,95 9.596,96 164.392,97 9.37,98 1.065,99 1.041,100 25.17,101 8.171,102 182.257,103 7.523,104 79,105 46,106 0.343,107 0.747,108 0.894,109 0.894,110 0.894,111 0.894,112 3.441,113 0.969,114 -1.45,115 -1.53,116 -1.58,117 34,118 1,121 1,122 2,123 1,124 1,127 1,128 1,132 1,133 1,135 1,136 4,138 1,139 1,140 1,141 1,142 1,143 1,144 1,146 2,147 6,148 1,149 1,150 3,151 1,152 1,153 1,154 1,155 3,156 1,158 4,160 2,164 4,165 5,166 2,168 2,170 1,171 1,174 4,175 4,177 1,178 3,179 3,180 1,185 4,186 3,187 1,188 2,189 3,190 2,193 1,194 1,195 1,198 5,199 4,200 1,202 2,204 1,209 2,210 4,211 1,213 1,216 1,220 2,221 2,222 2,223 2,224 4,226 2,230 1,231 1478,232 19.629,233 19.629,234 19.629,235 19.629,236 19.629,237 17.928,238 21.959,239 11.448,240 20.376,241 15.716,242 15.716,243 15.716,244 15.716,245 15.716,246 12.887,247 19.781,248 5.304,249 16.912,250 3.548,251 1.187,252 0.33,253 0.33,254 0.33,255 0.33,256 4.111,259 1,260 717,261 4.583,262 62.102,263 93.982,264 94.062,266 128.679,267 1.862,268 58.841,269 0.75,270 0.67,271 0.83,272 0.7,273 0.5,274 0.67,275 0.5,276 0.66,277 69.5,278 347,279 4.611,280 4.612,281 7.226,282 4.385,283 3.442,284 3.956,285 3.435,286 12.763,287 3.244,288 4.372,289 4.017,290 6.479,291 3.975,292 3.011,293 3.923,294 2.455,295 10.05,296 2.908,297 4.068,298 3.799,299 6.356,300 3.743,301 2.765,302 3.333,303 2.373,304 9.53,305 2.697,306 3.801,307 3.653,308 5.347,309 3.292,310 2.396,311 3.184,312 1.984,313 6.74,314 2.14,315 3.549,316 3.595,317 5.147,318 3.195,319 2.232,320 2.709,321 1.437,322 5.871,323 2.115,324 3.252,325 3.47,326 4.958,327 2.92,328 1.955,329 2.324,330 1.071,331 5.139,332 1.869,333 3.126,334 2.999,335 4.814,336 2.707,337 1.773,338 2.238,339 1.048,340 5.043,341 1.624,342 2.856,343 2.742,344 4.602,345 2.498,346 1.572,347 1.831,348 0.631,349 4.548,350 1.41,351 2.725,352 2.559,353 4.576,354 2.326,355 1.398,356 1.708,357 0.182,358 4.078,359 1.285,360 2.463,361 2.12,362 3.857,363 2.221,364 1.263,365 1.403,366 0.035,367 2.845,368 1.194,369 2.198,370 1.987,371 3.537,372 1.699,373 0.789,374 1.063,376 1.855,377 0.691,378 2.049,379 1.75,380 3.27,381 1.56,382 0.725,383 0.885,385 1.71,386 0.588,387 1.788,388 1.205,389 3.115,390 1.492,391 0.59,392 0.663,393 1.365,394 0.521,395 1.7,396 1.203,397 2.94,398 1.258,399 0.351,400 0.447,401 0.696,402 0.313,403 0.915,404 0.697,405 2.558,406 0.616,407 -0.296,408 -0.319,409 -0.743,410 -0.261,411 14,412 0.467,413 0.933,414 0.031,415 34,416 1.133,417 13.5,418 0.45,419 20.5,420 0.683,421 28.899,422 0.963,423 34,424 0.723,425 29.825,426 0.994,427 6.774,428 0.226,429 7.465,430 0.249,431 0.219,433 0.421,434 0.825,435 1.278,436 0.699,437 0.914,438 0.683,439 0.85,440 0.753,441 1.252,442 1.009,443 1.122,444 0.522,445 0.87,446 1.02,447 1.014,448 1.034,449 0.987,450 1.021,451 0.991,452 1.032,453 1.114,454 0.947,455 1.118,456 1.102,457 1.015,458 1.122,459 1.148,460 0.802,461 1.043,462 1.243,463 0.984,464 1.093,465 0.865,466 1.01,467 0.889,468 1.212,469 0.999,470 0.957,471 0.93,472 1.244,473 1.124,474 0.92,475 0.992,476 1.048,477 1.155,478 0.973,479 1.037,480 1.104,481 1.1,482 6.5,483 0.191,484 3.778,485 3.347,486 2.169,487 1.671,488 0.949,489 0.644,490 0.421,491 0.277,492 10633,493 45088,494 1.955,495 36.2,497 8,498 2,500 4,501 3,504 1.731,505 1.765,506 3.473,507 1.829,511 94.318,512 2.007,513 4.368,514 5.225,515 5.225,516 5.225,517 5.225,518 2.978,519 4.482,520 4.875,521 3.662,522 1593.18,523 8.523,524 22023.2,527 261.066,528 1.566,529 4.796,530 0.203,531 0.008,532 0.086,533 0.073,534 0.043,535 0.034,536 0.023,537 0.017,538 0.013,539 0.011,540 0.511,541 0.17,542 0.88,543 1.428,544 153.806,545 -0.121,546 -0.08,547 0.023,548 0.067,549 -0.089,550 0.044,551 0.071,552 -0.127,553 0.028,554 0.002,555 0.136,556 0.106,557 -0.14,558 0.099,559 -0.168,560 -0.012,561 -0.145,562 -0.089,563 -0.06,564 -0.074,565 -0.037,566 -0.135,567 -0.116,568 -0.086,569 0.031,570 -0.198,571 0.107,572 -0.112,573 0.018,574 -0.07,575 -0.076,576 0.117,577 -0.072,578 0.041,579 -0.134,580 -0.056,581 0.03,582 0.061,583 -0.099,584 -0.026,585 0.082,586 0.027,587 -0.05,588 -0.183,589 0.037,590 -0.03,591 0.048,592 -0.117,593 2.986,594 5.659,595 0.433,596 31.436,597 1.048,598 1.134,599 0.218,600 0.047,601 0.682,602 3.497,603 3.85,604 4.143,605 4.431,606 4.625,607 4.745,608 4.89,609 4.913,610 4.977,611 5.004,612 6.841,613 0.673,614 455.52,615 3.497,616 5.056,617 5.922,618 6.832,619 7.731,620 8.65,621 9.564,622 10.49,623 11.412,624 12.342,625 10.6,628 1,629 2,630 1,631 1,633 1,634 1,636 1,637 2,639 5,640 1,641 1,642 47,643 11,645 32,646 49,647 16,648 3,651 5,652 3,653 4,655 1,656 1,658 1,659 10,660 6,662 6,663 4,665 1,666 7,668 1,670 17,671 12,672 4,673 14,674 2,675 5,680 0.667,681 7,685 1,686 1,688 1,689 1,690 1,691 1,692 1,693 1,694 1,698 1,700 2,701 2,702 2,703 30,704 1,705 1,706 2,707 1,708 2,709 2,710 1,713 1,715 14.9,717 1,718 4,720 2,721 17,722 8.967,723 6.667,724 2.351,725 1.237,726 1.167,727 0.911,728 7.127,729 8.649,730 3.726,731 4.252,732 4.717,733 5.168,734 5.43,735 5.609,736 5.833,737 5.82,738 5.934,739 6.092,740 0.875,741 46,742 11.205,743 4.987,744 8.361,745 19.918,746 16.017,747 2.861,748 85.833,749 153.024,750 125.814,751 90.218,752 165.482,753 63.497,754 62.316,755 318.506,756 90.218,757 19.708,758 26.627,759 40.546,760 183.073,761 48.062,762 23.542,763 192.979,764 153.024,765 152.534,766 165.482,767 63.497,768 153.024,769 165.482,771 58.11,772 74.882,773 19.542,774 63.497,775 153.024,776 255.699,777 125.814,778 153.024,779 98.456,780 30.482,781 18.011,782 234.564,783 153.024,784 255.699,785 125.814,786 0.584,787 0.339,788 0.192,789 0.109,790 21,791 12,792 0.163,793 8,794 1.154,795 3.952,796 264.677,797 0.154,798 13,799 147.207,800 2,801 22.68,802 9.428,803 4.694,804 255.699,805 1.517,806 3.98,808 1.107,809 0.415,811 93.591,812 534.537,813 40.5,814 48.045,816 3.654,817 -3.306,818 49.255,819 53.289,820 0.361,821 0.786,822 0.941,823 0.941,824 0.941,825 0.941,826 5.006,827 1.572,828 5.943,829 5.043,830 4.533,831 4.938,832 4.124,833 6.823,834 4.403,835 6.216,836 1.398,837 7.549,838 4.548,839 4.29,840 4.868,841 2.619,842 7.892,843 4.169,844 7.544,845 1.263,846 9.259,847 4.078,848 6.201,849 7.018,850 6.05,851 11.08,852 5.97,853 8.905,854 0.789,855 11.031,856 2.845,857 6.781,858 7.746,859 4.563,860 13.024,861 6.548,862 10.299,863 0.725,864 12.845,865 1.855,866 8.209,867 9.406,868 8.291,869 15.756,870 7.891,871 11.715,872 0.59,873 14.69,874 1.71,875 9.148,876 10.477,877 6.4,878 18.049,879 8.804,880 13.149,881 0.351,882 16.557,883 1.365,884 10.415,885 11.955,886 10.656,887 20.638,888 10.001,889 3.442,890 -0.296,891 18.443,892 0.696,893 11.508,894 13.181,895 8.225,896 23.071,897 11.051,898 3.011,899 12.763,900 20.342,901 -0.743,902 12.726,903 14.588,904 13.076,905 25.618,906 12.205,907 2.765,908 10.05,909 22.254,910 3.956,911 13.887,912 15.886,913 10.09,914 28.111,915 13.312,916 2.396,917 9.53,918 24.174,919 3.923,920 15.095,921 17.266,922 15.521,923 30.648,924 14.458,925 2.232,926 6.74,927 26.102,928 3.333,929 16.286,930 18.598,931 12.042,932 33.167,933 15.59,934 1.955,935 5.871,936 28.037,937 3.184,938 17.496,939 19.968,940 17.978,941 35.705,942 16.738,943 1.773,944 5.139,945 29.976,946 2.709,947 18.703,948 21.318,949 14.129,950 38.237,951 17.883,952 10696,953 22137,954 20.115,955 32.074,956 49.681,957 54.782,958 51.943,959 48.381,960 48.525,961 59.335,962 29.302,963 144.468,964 45.2,965 5.611,966 6.535,967 6.984,968 5.544,969 5.442,970 6.637,971 6.869,972 20.763,973 5.151,974 20.411,975 1.553,976 1.712,977 1.623,978 1.512,979 1.516,980 1.854,981 0.916,982 4.515,983 1.412,984 3.997,985 4.023,986 4.22,987 3.886,988 7.475,989 3.871,990 3.86,991 3.881,992 4.1,993 3.818,994 7.436,995 3.763,996 3.636,997 3.658,998 3.615,999 3.443,1000 7.431,1001 3.463,1002 3.502,1003 3.525,1004 3.514,1005 3.265,1006 7.423,1007 3.288,1008 3.407,1009 3.437,1010 3.392,1011 3.187,1012 6.351,1013 3.204,1014 3.206,1015 3.258,1016 3.359,1017 2.988,1018 5.165,1019 2.969,1020 3.196,1021 3.201,1022 3.049,1023 2.897,1024 4.902,1025 2.907,1026 2.912,1027 3.005,1028 2.948,1029 2.725,1030 4.519,1031 2.687,1032 0.144,1033 0.144,1034 0.226,1035 0.137,1036 0.108,1037 4.611,1038 0.124,1039 4.612,1040 0.107,1041 7.226,1042 0.399,1043 4.385,1044 0.101,1045 3.442,1046 3.956,1047 3.435,1048 12.763,1049 3.244,1050 1.886,1051 1.863,1052 1.934,1053 2.051,1054 1.305,1055 2.033,1056 1.615,1057 1.592,1058 1.734,1059 1.83,1060 0.966,1061 1.792,1062 1.496,1063 1.471,1064 1.662,1065 1.742,1066 0.701,1067 1.712,1068 1.379,1069 1.344,1070 1.604,1071 1.615,1072 0.688,1073 1.605,1074 1.305,1075 1.285,1076 1.511,1077 1.537,1078 0.567,1079 1.533,1080 1.181,1081 1.1,1082 1.335,1083 1.462,1084 0.487,1085 1.491,1086 1.038,1087 1.035,1088 1.225,1089 1.376,1090 0.331,1091 1.325,1092 1.001,1093 0.963,1094 1.174,1095 1.259,1096 0.145,1097 1.249,1098 4.174,1099 5.549,1100 2.398,1101 7.124,1102 4.595,1103 8.805,1104 6.555,1105 10.552,1106 2.458,1107 5.584,1108 9.548,1109 -0.009,1110 2.544,1111 9.567,1112 1.246,1113 -1.594,1114 1.078,1117 31.646,1118 94.318,1119 205.291,1120 245.556,1121 245.556,1122 245.556,1123 245.556,1124 98.858,1125 7.412,1126 173.51,1127 227.05,1128 15,1129 12.846,1130 3.585,1131 3.248,1132 55.189,1133 123,1134 122,1135 0.224,1136 202.856,1137 369.81,1138 486.728,1139 14795,1140 21.999,1141 0.733,1142 0.58,1143 22.706,1144 17.411,1145 14.239,1146 0.445,1147 0.323,1148 8.354,1149 12.363,1150 7.987,1151 6.56,1152 15.148,1153 10.338,1154 13.238,1155 0.288,1156 0.176,1157 14.4,1158 8.087,1159 10.409,1160 0.168,1161 0.099,1162 11.73,1163 6.162,1164 8.874,1165 0.107,1166 0.056,1167 10.372,1168 4.685,1169 7.084,1170 0.07,1171 0.033,1172 8.599,1173 3.326,1174 0.349,1175 101.58,1176 0.223,1177 28.172,1178 0.622,1179 156,1180 652.864,1181 229.163,1182 642.14,1183 834.53,1184 594,1185 186,1186 553.947,1187 250.747,1188 572.302,1189 840.33,1190 532,1191 4.495} {0 CHEMBL127,1 1.713,2 9.538,3 -1.342,4 1.802,5 97.933,6 7.52,8 4.032,9 4.147,10 3.625,11 3.512,12 5.128,13 3.478,14 4.618,15 4.801,16 4.057,17 3.965,18 5.721,19 3.893,20 4.904,21 5.091,22 4.213,23 4.172,24 6.001,25 4.056,26 5.008,27 5.211,28 4.237,29 4.15,30 6.202,31 4.058,32 4.959,33 5.149,34 4.13,35 4.102,36 6.242,37 4.018,38 5.048,39 5.289,40 3.933,41 4.092,42 6.05,43 3.937,44 4.955,45 5.225,46 3.748,47 3.872,48 6.112,49 3.723,50 4.596,51 4.805,52 3.547,53 3.537,54 5.863,55 3.503,56 0.123,57 0.757,58 11.798,59 4.973,60 20.774,61 6.37,62 0.479,63 1.238,64 24.926,65 8.624,66 61.96,67 11.356,68 0.633,69 1.533,70 38.435,71 12.32,72 75.471,73 15.51,74 0.854,75 1.527,76 44.484,77 12.643,78 131.432,79 15.869,80 0.889,81 1.466,82 38.092,83 10.937,84 146.366,85 14.577,86 0.794,87 1.481,88 41.485,89 12.678,90 125.393,91 17.125,92 1.015,93 1.239,94 45.536,95 11.325,96 153.913,97 15.278,98 0.747,99 0.863,100 24.346,101 6.362,102 113.591,103 8.822,104 92,105 43,106 0.294,107 0.593,108 0.835,109 0.868,110 0.868,111 0.868,112 3.305,113 1.031,114 -1.96,115 -2.01,116 -2.01,117 33.3,118 2,119 1,120 2,121 2,122 1,123 4,128 2,136 3,143 1,144 1,145 1,146 2,147 3,148 1,150 1,151 3,152 4,155 1,156 4,158 3,160 1,161 2,162 2,165 5,166 1,168 2,169 3,170 3,171 2,174 1,175 7,178 1,179 4,182 2,183 1,186 1,189 1,191 3,192 2,194 2,195 1,199 4,202 2,203 2,204 2,209 2,210 2,211 2,213 1,214 1,216 1,220 2,221 2,224 2,225 1,226 1,231 1016,232 16.535,233 16.535,234 16.535,235 16.535,236 16.535,237 15.92,238 22.658,239 9.159,240 16.965,241 13.714,242 13.714,243 13.714,244 13.714,245 13.714,246 12.521,247 25.743,248 4.241,249 14.411,250 3.96,251 2.213,252 0.804,253 0.608,254 0.608,255 0.608,256 3.967,259 1,260 515,261 4.183,262 53.754,263 137.241,265 93.926,267 1.385,268 46.937,269 1,270 1,271 1,272 1,273 1,274 1,275 1,276 1,277 58.5,278 248,279 4.726,280 4.651,281 7.44,282 4.534,283 3.571,284 4.037,285 3.272,286 13.603,287 3.436,288 4.106,289 4.045,290 6.51,291 3.935,292 2.968,293 3.292,294 1.985,295 9.999,296 2.868,297 4.052,298 3.815,299 6.307,300 3.772,301 2.803,302 3.24,303 1.94,304 9.326,305 2.704,306 3.54,307 3.57,308 5.887,309 3.36,310 2.425,311 2.606,312 1.437,313 7.712,314 2.259,315 3.367,316 3.243,317 5.449,318 3.227,319 2.246,320 2.399,321 0.624,322 6.873,323 2.174,324 3.096,325 2.639,326 5.311,327 2.923,328 1.977,329 2.106,330 0.555,331 5.837,332 1.857,333 2.822,334 2.463,335 4.832,336 2.622,337 1.708,338 1.801,339 0.375,340 4.757,341 1.54,342 2.622,343 2.238,344 4.617,345 2.343,346 1.377,347 1.583,349 4.044,350 1.306,351 2.353,352 1.938,353 4.143,354 2.041,355 1.046,356 1.224,358 2.852,359 1.022,360 2.066,361 1.911,362 3.649,363 1.749,364 0.803,365 0.877,367 1.889,368 0.747,369 1.687,370 1.318,371 3.33,372 1.532,373 0.522,374 0.586,376 1.357,377 0.518,378 1.588,379 1.026,380 3.161,381 1.451,382 0.474,383 0.516,385 1.176,386 0.459,387 1.088,388 0.752,389 2.959,390 0.847,391 -0.051,392 -0.055,393 -0.152,394 -0.045,395 0.576,396 0.434,397 2.416,398 0.269,399 -0.726,400 -0.776,401 -1.896,402 -0.668,403 0.486,404 0.3,405 2.318,406 0.103,407 -0.899,408 -1,409 -2,410 -0.865,411 12.2,412 0.469,413 1.026,414 0.039,415 23.25,416 0.894,417 6,418 0.231,419 17.25,420 0.663,421 31.252,422 1.202,423 31,424 0.608,425 18.462,426 0.71,427 4.047,428 0.156,429 8.099,430 0.311,431 0.301,433 0.516,434 0.798,435 1.495,436 0.795,437 1.113,438 0.689,439 1.057,440 0.622,441 1.062,442 0.854,443 0.933,444 0.486,445 0.891,446 0.793,447 1.185,448 1.228,449 1.322,450 0.812,451 1.14,452 1.05,453 1.105,454 1.185,455 1.216,456 1.127,457 0.994,458 1.103,459 1.131,460 1.11,461 1.166,462 1.053,463 1.156,464 0.986,465 1.067,466 0.992,467 1.063,468 0.992,469 1.141,470 0.871,471 0.915,472 1.223,473 1.114,474 0.859,475 0.88,476 1.6,477 0.892,478 0.907,479 0.752,480 1.746,481 0.931,482 6,483 0.139,484 3.333,485 3.792,486 2.679,487 1.241,488 0.656,489 0.435,490 0.372,491 0.308,492 6758,493 20839,494 1.927,495 49,496 3,497 12,500 3,501 1,502 3,503 3,504 1.695,505 1.696,506 3.216,507 1.05,511 87.346,512 1.713,513 3.459,514 4.868,515 5.064,516 5.064,517 5.064,518 2.657,519 4.316,520 4.67,521 3.393,522 1102.69,523 8.116,524 13407.9,527 289.294,528 1.445,529 4.561,530 0.214,531 0.01,532 0.081,533 0.088,534 0.061,535 0.032,536 0.022,537 0.016,538 0.015,539 0.014,540 0.553,541 0.33,542 1,543 1.251,544 125.415,545 -0.099,546 -0.167,547 0.043,548 0.036,549 -0.073,550 0.029,551 0.09,552 0.157,553 0.12,554 0.178,555 0.113,556 0.152,557 0.018,558 -0.025,559 -0.041,560 -0.068,561 -0.03,562 -0.072,563 -0.035,564 -0.047,565 0.006,566 -0.049,567 -0.05,568 0.024,569 -0.069,570 -0.057,571 -0.122,572 -0.135,573 0.011,574 -0.169,575 -0.097,576 -0.124,577 -0.058,578 -0.096,579 -0.116,580 -0.145,581 0.104,582 -0.019,583 -0.015,584 -0.042,585 0.089,586 0.107,587 -0.216,588 -0.002,589 -0.106,590 0.011,591 -0.258,592 -0.046,593 2.786,594 5.341,595 0.462,596 22.473,597 1.014,598 1.138,599 0.725,600 0.526,601 0.634,602 3.367,603 3.784,604 4.127,605 4.443,606 4.644,607 4.796,608 4.868,609 4.883,610 4.875,611 4.963,612 5.81,613 0.6,614 383.52,615 3.367,616 4.963,617 5.861,618 6.801,619 7.731,620 8.68,621 9.624,622 10.577,623 11.528,624 12.486,625 5.9,627 1,629 2,642 51,643 4,645 28,646 53,647 17,651 3,652 3,653 4,655 2,656 4,657 2,658 5,659 5,660 12,661 2,662 4,663 3,666 5,668 1,670 25,671 8,672 3,673 9,674 1,675 3,680 0.667,681 5,682 1,684 1,685 2,687 1,690 2,691 1,693 2,696 1,698 2,700 2,701 1,702 4,703 26,705 2,706 2,707 1,709 6,710 2,715 9.8,716 1,717 1,718 3,721 15.333,722 9.967,723 5.583,724 3.039,725 0.576,726 1.079,727 0.866,728 5.413,729 7.841,730 3.497,731 3.989,732 4.431,733 4.82,734 5.106,735 5.352,736 5.476,737 5.576,738 5.533,739 5.624,740 1,741 43,742 9.817,743 4.478,744 8.141,745 18.266,746 15.888,747 2.641,748 68.667,749 258.964,750 85.93,751 24.259,752 160.801,753 32.22,754 53.71,755 419.766,756 24.259,757 34.443,758 10.889,759 60.694,760 132.745,763 291.184,764 258.964,765 77.969,766 160.801,767 32.22,768 188.338,769 188.745,770 42.683,771 46.55,772 27.112,773 4.307,774 32.22,775 258.964,776 185.061,777 85.93,778 258.964,779 51.486,780 40.692,781 18.011,782 160.801,783 258.964,784 185.061,785 85.93,786 0.608,787 0.369,788 0.201,789 0.109,790 22,791 13,792 0.094,793 5,794 1.167,795 3.53,796 225.991,797 0.167,798 12,799 120.211,800 1,801 19.677,802 7.152,803 3.208,804 185.061,811 103.377,812 529.955,813 32,814 36.249,817 -0.727,818 51.738,819 58.029,820 0.302,821 0.61,822 0.858,823 0.893,824 0.893,825 0.893,826 4.844,827 1.377,828 5.922,829 4.757,830 4.466,831 4.673,832 3.708,833 6.864,834 4.374,835 6.047,836 1.046,837 7.574,838 4.044,839 4.369,840 4.691,841 2.262,842 8.028,843 4.247,844 7.385,845 0.803,846 9.326,847 2.852,848 6.205,849 6.653,850 5.628,851 11.239,852 6.033,853 8.753,854 0.522,855 11.133,856 1.889,857 6.899,858 7.468,859 3.84,860 13.262,861 6.703,862 10.158,863 0.474,864 12.977,865 1.357,866 8.297,867 9.005,868 7.866,869 16.033,870 8.056,871 11.588,872 -0.051,873 14.848,874 1.176,875 9.315,876 10.139,877 5.298,878 18.411,879 9.045,880 13.039,881 -0.726,882 16.74,883 -0.152,884 10.588,885 11.553,886 10.197,887 21.054,888 10.277,889 3.571,890 -0.899,891 18.65,892 -1.896,893 11.741,894 12.82,895 6.704,896 23.574,897 11.397,898 2.968,899 13.603,900 20.573,901 -2,902 12.985,903 14.202,904 12.555,905 26.184,906 12.601,907 2.803,908 9.999,909 22.509,910 4.037,911 14.196,912 15.529,913 8.085,914 28.758,915 13.776,916 2.425,917 9.326,918 24.455,919 3.292,920 15.441,921 16.905,922 14.922,923 31.363,924 14.982,925 2.246,926 7.712,927 26.409,928 3.24,929 16.678,930 18.262,931 9.453,932 33.958,933 16.181,934 1.977,935 6.873,936 28.372,937 2.606,938 17.93,939 19.64,940 17.291,941 36.564,942 17.394,943 1.708,944 5.837,945 30.34,946 2.399,947 19.181,948 21.013,949 10.814,950 39.167,951 18.606,952 6883,953 12168,954 17.055,955 32.313,956 44.624,957 48.591,958 47.558,959 44.004,960 43.842,961 48.534,962 20.38,963 138.849,964 41.78,965 5.726,966 6.479,967 6.673,968 5.706,969 5.571,970 6.683,971 6.545,972 21.603,973 5.376,974 19.335,975 1.594,976 1.735,977 1.699,978 1.572,979 1.566,980 1.733,981 0.728,982 4.959,983 1.492,984 4.059,985 4.088,986 4.121,987 3.955,988 7.475,989 3.95,990 3.868,991 3.921,992 3.837,993 3.719,994 7.429,995 3.715,996 3.582,997 3.635,998 3.607,999 3.436,1000 7.425,1001 3.429,1002 3.519,1003 3.581,1004 3.407,1005 3.291,1006 6.45,1007 3.3,1008 3.307,1009 3.334,1010 3.207,1011 3.063,1012 6.351,1013 3.081,1014 3.219,1015 3.268,1016 3.139,1017 2.988,1018 4.459,1019 2.989,1020 3.025,1021 3.071,1022 3.01,1023 2.844,1024 4.33,1025 2.819,1026 2.874,1027 3.009,1028 2.751,1029 2.618,1030 4.178,1031 2.57,1032 0.169,1033 0.166,1034 0.266,1035 0.162,1036 0.128,1037 4.726,1038 0.144,1039 4.651,1040 0.117,1041 7.44,1042 0.486,1043 4.534,1044 0.123,1045 3.571,1046 4.037,1047 3.272,1048 13.603,1049 3.436,1050 1.842,1051 1.808,1052 1.99,1053 2.017,1054 1.38,1055 2.005,1056 1.694,1057 1.673,1058 1.853,1059 1.897,1060 1.232,1061 1.885,1062 1.625,1063 1.58,1064 1.785,1065 1.777,1066 1.02,1067 1.797,1068 1.463,1069 1.401,1070 1.725,1071 1.651,1072 0.954,1073 1.682,1074 1.36,1075 1.301,1076 1.627,1077 1.619,1078 0.785,1079 1.627,1080 1.33,1081 1.231,1082 1.581,1083 1.609,1084 0.733,1085 1.614,1086 1.075,1087 1.028,1088 1.417,1089 1.392,1090 0.469,1091 1.367,1092 0.934,1093 0.804,1094 1.328,1095 1.239,1096 0.447,1097 1.308,1098 4.043,1099 5.468,1100 3.045,1101 7.083,1102 5.533,1103 8.793,1104 7.774,1105 10.562,1106 6.891,1108 19.527,1109 1.222,1110 3.192,1112 1.446,1113 -2.008,1114 2.875,1117 30.62,1118 87.346,1119 176.431,1120 248.274,1121 258.274,1122 258.274,1123 258.274,1124 86.438,1125 7.265,1126 110.18,1127 135.48,1128 14,1129 12.972,1130 2.322,1131 2.322,1132 44.204,1133 88,1134 92,1135 0.249,1136 191.446,1137 350.48,1138 458.887,1139 11693,1140 19.334,1141 0.744,1142 0.62,1143 19.688,1144 16.117,1145 12.146,1146 0.434,1147 0.344,1148 8.665,1149 11.088,1150 8.286,1151 6.817,1152 12.554,1153 9.625,1154 11.958,1155 0.278,1156 0.204,1157 12.6,1158 8.783,1159 9.846,1160 0.161,1161 0.114,1162 10.657,1163 6.946,1164 8.284,1165 0.099,1166 0.066,1167 9.228,1168 5.555,1169 6.439,1170 0.063,1171 0.041,1172 7.482,1173 4.186,1174 0.381,1175 81.541,1176 0.242,1177 24.593,1178 0.713,1179 142,1180 449.989,1181 185.133,1182 439.98,1183 574.98,1184 406,1185 175,1186 385.006,1187 217.095,1188 398.363,1189 594.24,1190 373,1191 5.301} {0 CHEMBL1436,1 1.936,2 10.897,3 -0.135,4 0.018,5 97.246,6 9.432,7 0.161,8 3.969,9 4.046,10 3.733,11 3.4,12 5.305,13 3.444,14 4.449,15 4.556,16 4.09,17 3.745,18 5.907,19 3.763,20 4.589,21 4.711,22 4.163,23 3.855,24 5.936,25 3.862,26 4.721,27 4.839,28 4.301,29 3.892,30 6.169,31 3.933,32 4.787,33 4.898,34 4.327,35 3.845,36 6.449,37 3.909,38 4.752,39 4.905,40 4.108,41 3.779,42 6.177,43 3.796,44 4.635,45 4.795,46 4.063,47 3.714,48 6.208,49 3.715,50 4.517,51 4.687,52 3.886,53 3.578,54 6.126,55 3.568,56 0.387,57 0.675,58 6.263,59 3.942,60 40.862,61 3.629,62 0.888,63 1.002,64 17.754,65 6.578,66 92.315,67 6.518,68 0.961,69 1.131,70 17.661,71 7.359,72 108.458,73 7.225,74 1.233,75 1.191,76 24.257,77 8.208,78 142.329,79 7.803,80 1.543,81 1.167,82 23.693,83 8.043,84 225.687,85 7.371,86 1.499,87 1.121,88 26.941,89 7.601,90 175.927,91 7.503,92 1.272,93 1.009,94 25.052,95 7.728,96 168.462,97 8.675,98 1.118,99 0.893,100 21.096,101 6.833,102 184.855,103 7.548,104 64,105 44,106 0.334,107 0.764,108 0.899,109 0.907,110 0.907,111 0.907,112 3.408,113 0.888,114 -0.37,115 -0.5,116 -0.66,117 35.6,121 1,122 2,123 1,124 1,127 1,128 1,129 2,133 1,134 1,135 1,136 3,137 1,139 1,140 1,141 1,142 1,143 1,144 1,145 1,146 2,147 5,148 1,149 2,150 4,152 1,153 1,155 3,156 2,158 4,160 2,164 4,165 7,166 2,168 2,169 2,171 1,172 1,174 4,175 4,178 2,179 3,180 1,185 4,186 2,187 1,188 1,189 2,190 1,191 1,192 1,196 1,197 1,198 5,199 5,200 1,201 1,202 3,203 1,205 1,206 1,209 2,210 3,211 1,212 1,213 2,216 1,220 2,221 2,222 2,224 2,225 1,227 1,228 1,229 1,231 1334,232 19.181,233 19.181,234 19.181,235 19.181,236 19.181,237 17.505,238 18.901,239 11.311,240 19.647,241 15.233,242 15.233,243 15.233,244 15.233,245 15.233,246 12.476,247 17.414,248 5.225,249 15.973,250 3.556,251 1.068,252 0.283,253 0.239,254 0.239,255 0.239,256 4.08,258 1,259 1,260 654,261 4.528,262 59.517,263 90.682,264 90.021,266 123.23,267 1.914,268 57.119,269 0.75,270 0.83,271 0.83,272 0.6,273 0.5,274 0.67,275 0.5,276 0.67,277 68,278 316,279 4.611,280 4.612,281 7.226,282 4.385,283 3.442,284 3.937,285 3.435,286 12.763,287 3.245,288 4.341,289 4.017,290 6.469,291 3.974,292 2.984,293 3.86,294 2.373,295 9.998,296 2.948,297 4.061,298 3.799,299 6.353,300 3.741,301 2.758,302 3.303,303 2.192,304 9.516,305 2.703,306 3.597,307 3.633,308 5.234,309 3.187,310 2.238,311 2.97,312 1.984,313 6.164,314 2.157,315 3.548,316 3.57,317 5.068,318 3.148,319 2.151,320 2.709,321 1.437,322 5.724,323 2.071,324 3.252,325 3.47,326 4.916,327 2.914,328 1.955,329 2.324,330 1.066,331 5.043,332 1.856,333 2.976,334 2.998,335 4.767,336 2.546,337 1.591,338 2.005,339 1.034,340 4.699,341 1.509,342 2.849,343 2.586,344 4.584,345 2.492,346 1.571,347 1.821,348 0.624,349 4.377,350 1.403,351 2.464,352 2.558,353 4.003,354 2.229,355 1.263,356 1.414,357 0.178,358 3.149,359 1.204,360 2.44,361 1.994,362 3.549,363 2.071,364 1.094,365 1.389,366 0.035,367 2.202,368 1.062,369 2.118,370 1.753,371 3.311,372 1.684,373 0.761,374 0.927,376 1.847,377 0.675,378 2.048,379 1.635,380 3.115,381 1.618,382 0.618,383 0.883,385 1.372,386 0.618,387 1.787,388 1.205,389 3,390 1.501,391 0.588,392 0.66,393 1.361,394 0.527,395 1.681,396 0.849,397 2.89,398 1.257,399 0.316,400 0.408,401 0.61,402 0.291,403 0.915,404 0.655,405 2.487,406 0.614,407 -0.297,408 -0.319,409 -0.743,410 -0.26,411 13.1,412 0.452,413 0.827,414 0.029,415 33,416 1.138,417 13,418 0.448,419 20,420 0.69,421 25.791,422 0.889,423 33.1,424 0.736,425 29.691,426 1.024,427 6.957,428 0.24,429 6.888,430 0.238,431 0.196,433 0.412,434 0.852,435 1.319,436 0.682,437 1.019,438 0.688,439 0.87,440 0.787,441 1.195,442 1.056,443 1.143,444 0.505,445 0.924,446 0.914,447 1.035,448 0.987,449 1.034,450 0.931,451 1.012,452 0.971,453 1.139,454 1.064,455 1.2,456 1.104,457 0.98,458 1.175,459 1.232,460 0.961,461 1.135,462 1.269,463 1.06,464 1.293,465 0.847,466 1.152,467 0.898,468 1.368,469 0.97,470 0.706,471 0.966,472 0.93,473 1.072,474 0.764,475 1.001,476 0.902,477 1.059,478 0.95,479 0.997,480 0.919,481 0.997,482 5.5,483 0.179,484 3.556,485 3.028,486 2.044,487 1.504,488 0.894,489 0.625,490 0.359,491 0.237,492 9726,493 41359,494 1.973,495 35.6,497 10,498 2,500 4,504 1.723,505 1.794,506 3.403,507 1.834,509 1,511 87.133,512 1.936,513 4.424,514 5.208,515 5.253,516 5.253,517 5.253,518 2.945,519 4.582,520 4.826,521 3.614,522 1467.32,523 8.425,524 19790.6,526 1,527 247.133,528 1.556,529 4.756,530 0.177,531 0.009,532 0.085,533 0.069,534 0.042,535 0.032,536 0.024,537 0.017,538 0.012,539 0.01,540 0.475,541 0.17,542 0.88,543 1.435,544 146.89,545 -0.132,546 -0.094,547 0.018,548 0.015,549 -0.091,550 0.032,551 0.058,552 -0.053,553 -0.038,554 0.012,555 0.157,556 0.042,557 -0.074,558 0.083,559 -0.07,560 0.017,561 -0.106,562 -0.064,563 -0.021,564 -0.061,565 -0.03,566 -0.111,567 -0.116,568 -0.032,569 -0.07,570 -0.246,571 -0.001,572 -0.155,573 -0.018,574 -0.152,575 -0.229,576 0.114,577 -0.124,578 0.066,579 -0.257,580 -0.022,581 0.229,582 0.003,583 0.125,584 -0.046,585 0.2,586 0.025,587 0.041,588 -0.119,589 0.097,590 0.003,591 0.173,592 0.035,593 3.02,594 5.57,595 0.448,596 29.655,597 1.053,598 1.135,599 -0.862,600 0.744,601 0.664,602 3.466,603 3.807,604 4.111,605 4.394,606 4.575,607 4.7,608 4.852,609 4.883,610 4.934,611 4.942,612 6.658,613 0.67,614 424.43,615 3.466,616 5.017,617 5.883,618 6.79,619 7.689,620 8.607,621 9.522,622 10.446,623 11.37,624 12.3,625 8.9,629 3,630 1,633 3,635 1,637 1,639 5,640 1,642 45,643 11,645 31,646 47,647 16,648 4,651 5,652 3,653 4,656 1,658 1,659 11,660 5,662 6,663 4,665 1,666 7,668 1,669 1,670 16,671 12,672 4,673 13,674 1,675 4,680 0.667,681 8,685 1,686 1,688 1,689 1,690 1,691 1,693 1,694 1,697 1,698 1,700 2,701 1,702 1,703 29,704 1,705 1,706 2,707 1,708 2,709 2,710 1,715 17.8,717 1,718 4,720 3,721 16.167,722 8.183,723 6.5,724 2.224,725 1.203,726 1.164,727 0.905,728 6.638,729 8.523,730 3.701,731 4.208,732 4.676,733 5.115,734 5.337,735 5.528,736 5.762,737 5.776,738 5.885,739 6.027,740 1,741 44,742 10.815,743 4.826,744 8.425,745 19.069,746 15.272,747 2.925,748 84.833,749 141.253,750 110.516,751 73.432,752 174.989,753 32.22,754 78.297,755 316.242,756 73.432,757 10.883,758 59.524,759 30.692,760 159.096,761 54.311,762 35.754,763 149.931,764 141.253,765 151.729,766 174.989,767 32.22,768 141.253,769 174.989,771 78.924,772 70.048,773 2.757,774 32.22,775 141.253,776 248.421,777 110.516,778 141.253,779 68.941,780 44.699,781 18.011,782 227.286,783 141.253,784 248.421,785 110.516,786 0.578,787 0.34,788 0.194,789 0.106,790 20,791 11,792 0.17,793 8,794 1.154,795 3.898,796 252.15,797 0.154,798 13,799 140.881,800 1,801 21.386,802 9.001,803 4.326,804 248.421,805 4.402,807 5.136,809 0.14,811 93.591,812 500.191,813 39.5,814 47.572,816 3.619,817 -3.986,818 47.404,819 51.08,820 0.353,821 0.806,822 0.948,823 0.956,824 0.956,825 0.956,826 4.972,827 1.571,828 5.894,829 4.699,830 4.489,831 4.894,832 4.094,833 6.774,834 4.401,835 6.171,836 1.263,837 7.498,838 4.377,839 4.205,840 4.758,841 2.328,842 7.851,843 4.115,844 7.493,845 1.094,846 9.21,847 3.149,848 6.151,849 6.952,850 6.015,851 11.049,852 5.985,853 8.849,854 0.761,855 10.986,856 2.202,857 6.723,858 7.647,859 4.083,860 13.005,861 6.542,862 10.241,863 0.618,864 12.806,865 1.847,866 8.163,867 9.318,868 8.262,869 15.74,870 7.915,871 11.656,872 0.588,873 14.656,874 1.372,875 9.104,876 10.371,877 5.748,878 18.038,879 8.821,880 13.09,881 0.316,882 16.529,883 1.361,884 10.376,885 11.849,886 10.637,887 20.628,888 10.031,889 3.442,890 -0.297,891 18.419,892 0.61,893 11.474,894 13.063,895 7.429,896 23.065,897 11.079,898 2.984,899 12.763,900 20.323,901 -0.743,902 12.695,903 14.466,904 13.065,905 25.612,906 12.24,907 2.758,908 9.998,909 22.237,910 3.937,911 13.859,912 15.755,913 9.236,914 28.106,915 13.346,916 2.238,917 9.516,918 24.16,919 3.86,920 15.07,921 17.129,922 15.514,923 30.644,924 14.495,925 2.151,926 6.164,927 26.091,928 3.303,929 16.264,930 18.453,931 11.28,932 33.164,933 15.627,934 1.955,935 5.724,936 28.027,937 2.97,938 17.476,939 19.817,940 17.974,941 35.702,942 16.776,943 1.591,944 5.043,945 29.968,946 2.709,947 18.685,948 21.158,949 13.576,950 38.234,951 17.921,952 9763,953 20240,954 19.709,955 29.875,956 47.872,957 52.614,958 49.482,959 46.666,960 46.662,961 57.219,962 28.715,963 137.649,964 44.537,965 5.611,966 6.535,967 6.985,968 5.544,969 5.442,970 6.615,971 6.869,972 20.763,973 5.201,974 18.564,975 1.544,976 1.697,977 1.596,978 1.505,979 1.505,980 1.846,981 0.926,982 4.44,983 1.437,984 4.001,985 4.025,986 4.107,987 3.877,988 7.476,989 3.871,990 3.9,991 3.908,992 3.879,993 3.748,994 7.443,995 3.769,996 3.627,997 3.651,998 3.569,999 3.43,1000 7.432,1001 3.455,1002 3.474,1003 3.499,1004 3.456,1005 3.192,1006 7.423,1007 3.236,1008 3.391,1009 3.417,1010 3.382,1011 3.051,1012 6.351,1013 3.128,1014 3.205,1015 3.251,1016 3.324,1017 2.985,1018 5.114,1019 2.957,1020 3.182,1021 3.194,1022 3.049,1023 2.893,1024 4.919,1025 2.906,1026 2.876,1027 2.948,1028 2.932,1029 2.664,1030 4.836,1031 2.641,1032 0.149,1033 0.149,1034 0.233,1035 0.141,1036 0.111,1037 4.611,1038 0.127,1039 4.612,1040 0.111,1041 7.226,1042 0.412,1043 4.385,1044 0.105,1045 3.442,1046 3.937,1047 3.435,1048 12.763,1049 3.245,1050 1.886,1051 1.863,1052 1.933,1053 2.051,1054 1.304,1055 2.032,1056 1.621,1057 1.602,1058 1.722,1059 1.833,1060 0.964,1061 1.789,1062 1.495,1063 1.466,1064 1.656,1065 1.727,1066 0.752,1067 1.684,1068 1.383,1069 1.358,1070 1.592,1071 1.588,1072 0.576,1073 1.592,1074 1.212,1075 1.19,1076 1.47,1077 1.585,1078 0.503,1079 1.539,1080 1.171,1081 1.097,1082 1.389,1083 1.503,1084 0.444,1085 1.494,1086 1.027,1087 1.022,1088 1.189,1089 1.363,1090 0.151,1091 1.315,1092 0.966,1093 0.949,1094 1.173,1095 1.306,1096 0.039,1097 1.246,1098 4.143,1099 5.509,1100 2.398,1101 7.083,1102 4.443,1103 8.766,1104 6.293,1105 10.518,1106 1.253,1107 4.909,1108 9.497,1109 -0.173,1110 2.52,1111 9.307,1112 1.213,1113 -1.618,1114 1.043,1117 30.152,1118 87.133,1119 199.094,1120 234.379,1121 236.379,1122 236.379,1123 236.379,1124 90.7,1125 7.32,1126 173.76,1127 199.06,1128 15,1129 12.803,1130 3.585,1131 3.248,1132 52.334,1133 116,1134 114,1135 0.226,1136 188.927,1137 349.09,1138 452.741,1139 13090,1140 21.129,1141 0.729,1142 0.545,1143 21.483,1144 15.802,1145 13.845,1146 0.447,1147 0.296,1148 7.982,1149 12.386,1150 7.774,1151 6.374,1152 14.3,1153 9.178,1154 12.604,1155 0.286,1156 0.158,1157 13.129,1158 6.931,1159 10.073,1160 0.168,1161 0.09,1162 10.796,1163 5.417,1164 8.62,1165 0.108,1166 0.051,1167 9.536,1168 4.118,1169 6.709,1170 0.07,1171 0.031,1172 7.743,1173 2.945,1174 0.352,1175 95.175,1176 0.225,1177 27.38,1178 0.631,1179 150,1180 654.094,1181 201.423,1182 616.407,1183 798.84,1184 570,1185 179,1186 543.094,1187 228.284,1188 544.146,1189 799.73,1190 506,1191 4.658} {0 CHEMBL148,1 1.824,2 8.65,3 -1.643,4 2.699,5 75.685,6 8.092,8 3.722,9 3.832,10 3.374,11 3.204,12 4.925,13 3.177,14 4.234,15 4.397,16 3.717,17 3.59,18 5.478,19 3.516,20 4.473,21 4.661,22 3.821,23 3.722,24 5.598,25 3.627,26 4.483,27 4.65,28 3.924,29 3.685,30 5.825,31 3.622,32 4.551,33 4.754,34 3.654,35 3.569,36 5.938,37 3.478,38 4.354,39 4.593,40 3.399,41 3.396,42 5.429,43 3.276,44 4.142,45 4.309,46 3.275,47 3.165,48 5.711,49 3.112,50 4.095,51 4.32,52 2.882,53 2.951,54 5.423,55 2.895,56 0.153,57 0.555,58 7.943,59 3.496,60 26.004,61 4.172,62 0.394,63 0.846,64 16.972,65 6.155,66 59.454,67 7.468,68 0.547,69 0.976,70 25.599,71 7.534,72 69.987,73 9.286,74 0.534,75 0.925,76 23.224,77 7.631,78 86.257,79 9.074,80 0.872,81 0.872,82 28.104,83 7.053,84 154.153,85 8.813,86 0.507,87 0.733,88 23.564,89 6.406,90 78.973,91 8.21,92 0.627,93 0.584,94 17.992,95 4.705,96 105.247,97 5.774,98 0.565,99 0.501,100 14.913,101 3.492,102 87.331,103 4.877,104 50,105 30,106 0.338,107 0.72,108 0.902,109 0.902,110 0.902,111 0.902,112 3.058,113 1.039,114 -1.83,115 -1.89,116 -1.9,117 32.4,118 1,119 1,120 1,122 2,123 2,128 2,136 3,139 1,140 1,141 1,143 1,144 1,146 1,147 3,148 1,149 1,150 2,151 2,152 3,155 1,156 2,158 1,162 2,165 5,166 1,168 2,169 3,170 2,171 1,174 1,175 3,178 1,179 2,184 1,185 1,187 1,191 1,192 1,194 1,195 1,198 1,199 2,202 2,203 1,204 2,208 1,209 1,212 1,213 1,215 1,219 1,221 1,223 1,224 2,225 1,226 1,227 1,230 1,231 506,232 13.096,233 13.096,234 13.096,235 13.096,236 13.096,237 12.139,238 16.319,239 7.815,240 13.557,241 10.308,242 10.308,243 10.308,244 10.308,245 10.308,246 8.963,247 17.503,248 3.619,249 10.998,250 3.385,251 1.325,252 0.345,253 0.345,254 0.345,255 0.345,256 3.704,259 1,260 350,261 3.742,262 40.087,263 48.825,265 71.131,267 1.285,268 36.267,269 1,270 1,271 1,272 1,273 1,274 0.83,275 1,276 0.98,277 45.5,278 173,279 4.659,280 4.508,281 7.304,282 4.46,283 3.497,284 3.975,285 3.272,286 13.065,287 3.363,288 4.057,289 4.006,290 6.438,291 3.745,292 2.776,293 3.282,294 1.94,295 9.719,296 2.678,297 3.294,298 3.542,299 5.384,300 2.975,301 2.055,302 2.369,303 1.437,304 6.199,305 1.893,306 3.124,307 2.908,308 5.119,309 2.93,310 1.977,311 2.168,312 0.849,313 5.54,314 1.851,315 3.087,316 2.602,317 4.714,318 2.647,319 1.714,320 2.096,321 0.555,322 4.267,323 1.583,324 2.703,325 2.356,326 4.073,327 2.383,328 1.413,329 1.651,331 3.294,332 1.343,333 2.349,334 2.13,335 3.724,336 2.007,337 1.076,338 1.249,340 2.724,341 0.982,342 2.082,343 1.662,344 3.283,345 1.84,346 0.906,347 0.998,349 1.799,350 0.834,351 1.353,352 0.957,353 3.089,354 1.143,355 0.173,356 0.186,358 0.43,359 0.153,360 1.228,361 0.793,362 2.461,363 1.025,364 0.141,365 0.152,367 0.276,368 0.132,369 0.643,370 0.691,371 2.185,372 0.35,373 -0.579,374 -0.619,376 -1.141,377 -0.515,378 0.439,379 0.389,380 2,381 0.073,382 -0.946,383 -1,385 -2,386 -0.884,387 0.325,388 -0.064,389 1.88,390 -0.021,391 -1,392 -1.094,393 -2,394 -0.908,396 -0.369,397 1.687,398 -0.102,399 -1,400 -1.397,401 -2.265,402 -0.994,403 -0.019,404 -0.604,405 1.485,406 -0.309,407 -1.225,408 -1.42,409 -3.013,410 -1.112,411 9.367,412 0.468,413 0.601,414 0.03,415 19,416 0.95,417 6,418 0.3,419 13,420 0.65,421 19.451,422 0.973,423 23.633,424 0.639,425 13.341,426 0.667,427 3.547,428 0.177,429 5.938,430 0.297,431 0.238,433 0.416,434 0.891,435 1.34,436 0.783,437 0.983,438 0.8,439 0.956,440 0.61,441 1.121,442 0.982,443 1.109,444 0.531,445 1.02,446 0.894,447 1.038,448 1.186,449 1.185,450 0.884,451 1.004,452 0.878,453 1.231,454 0.907,455 1.266,456 0.987,457 1.109,458 1.268,459 0.969,460 1.197,461 1.065,462 1.274,463 1.046,464 0.941,465 0.979,466 1.046,467 1.096,468 0.948,469 0.993,470 1.146,471 1.275,472 1.338,473 1.324,474 1.197,475 1.228,476 1.585,477 0.845,478 0.979,479 0.7,480 1.606,481 1.027,482 3.5,483 0.033,484 2,485 2.688,486 1.723,487 0.834,488 0.478,489 0.238,490 0.186,491 0.085,492 3196,493 11845,494 1.911,495 45.9,497 6,499 1,500 4,501 1,502 3,503 2,504 1.622,505 1.714,506 3.049,507 2.076,511 67.488,512 1.824,513 3.885,514 4.865,515 4.865,516 4.865,517 4.865,518 2.528,519 3.922,520 4.28,521 3.203,522 608.633,523 7.342,524 6189.67,527 192.75,528 1.571,529 4.201,530 0.167,531 0.008,532 0.071,533 0.093,534 0.057,535 0.038,536 0.027,537 0.014,538 0.017,539 0.011,540 0.502,541 0.33,542 1,543 2.012,544 88.123,545 -0.164,546 -0.05,547 0.016,548 0.111,549 -0.115,550 0.071,551 0.107,552 0.075,553 0.005,554 0.035,555 0.124,556 0.018,557 -0.049,558 0.065,559 -0.046,560 0.008,561 -0.087,562 0.034,563 0.077,564 -0.176,565 0.115,566 -0.159,567 0.022,568 -0.09,569 -0.105,570 -0.031,571 -0.126,572 -0.052,573 -0.04,574 -0.092,575 -0.058,576 -0.054,577 0.01,578 -0.068,579 -0.09,580 0.018,581 0.098,582 -0.296,583 -0.282,584 -0.297,585 0.103,586 -0.288,587 -0.313,588 -0.01,589 -0.228,590 -0.024,591 -0.299,592 -0.177,593 2.769,594 4.941,595 0.35,596 17.2,597 1.024,598 1.139,599 0.595,600 0.354,601 0.644,602 3.091,603 3.434,604 3.761,605 4.078,606 4.234,607 4.407,608 4.382,609 4.159,610 3.85,611 3.664,612 5.078,613 0.616,614 299.39,615 3.091,616 4.635,617 5.509,618 6.435,619 7.353,620 8.299,621 9.237,622 10.191,623 11.138,624 12.095,625 8.1,626 1,629 1,630 1,642 37,643 4,645 21,646 38,647 12,651 3,652 2,653 3,655 1,656 2,657 1,658 3,659 5,660 7,661 1,662 4,663 2,664 1,665 1,666 4,670 17,671 7,672 4,673 8,674 1,675 3,677 1,680 0.5,681 4,682 1,685 1,687 1,690 1,691 1,693 2,695 1,698 2,700 1,701 1,702 1,703 20,704 1,705 2,706 3,709 3,710 1,715 10.8,716 1,717 1,718 2,721 11.667,722 6.467,723 4.556,724 2.075,725 0.691,726 1.108,727 0.861,728 4.729,729 7.079,730 3.258,731 3.714,732 4.127,733 4.554,734 4.762,735 5.043,736 5.118,737 5.056,738 4.727,739 4.605,740 0.833,741 29,742 7.468,743 3.297,744 8.3,745 13.656,746 11.361,747 2.8,748 56,749 153.024,750 65.125,751 52.807,752 135.657,753 32.22,754 32.906,755 288.681,756 52.807,757 8.825,758 41.561,759 42.683,760 123.285,761 16.786,763 173.473,764 153.024,765 85.713,766 135.657,767 32.22,768 94.169,769 151.829,770 42.683,771 67.172,772 14.233,773 4.307,774 32.22,775 153.024,776 188.464,777 65.125,778 153.024,779 47.681,780 20.568,782 185.339,783 153.024,784 188.464,785 65.125,786 0.575,787 0.341,788 0.197,789 0.107,790 14,791 8,792 0.158,793 6,794 1.286,795 3.121,796 145.393,797 0.286,798 7,799 86.439,800 1,801 15.352,802 6.16,803 2.737,804 188.464,811 118.264,812 406.613,813 25,814 23.276,815 1.21,816 3.856,817 -0.683,818 37.876,819 42.159,820 0.35,821 0.746,822 0.934,823 0.934,824 0.934,825 0.934,826 4.543,827 0.906,828 5.533,829 2.724,830 4.111,831 4.394,832 3.546,833 6.457,834 4.003,835 5.73,836 0.173,837 7.163,838 1.799,839 3.892,840 4.29,841 1.668,842 7.621,843 3.771,844 7.054,845 0.141,846 8.905,847 0.43,848 5.808,849 6.378,850 5.554,851 10.863,852 5.622,853 8.416,854 -0.579,855 10.713,856 0.276,857 6.463,858 7.132,859 3.13,860 12.912,861 6.265,862 9.821,863 -0.946,864 12.564,865 -1.141,866 7.906,867 8.742,868 7.839,869 15.683,870 7.655,871 11.254,872 -1,873 14.446,874 -2,875 8.925,876 9.856,877 4.539,878 18.058,879 8.652,880 12.709,881 -1,882 16.35,883 -2,884 10.22,885 11.306,886 10.187,887 20.685,888 9.902,889 3.497,890 -1.225,891 18.27,892 -2.265,893 11.38,894 12.568,895 5.912,896 23.179,897 11.03,898 2.776,899 13.065,900 20.204,901 -3.013,902 12.633,903 13.964,904 12.551,905 25.762,906 12.242,907 2.055,908 9.719,909 22.147,910 3.975,911 13.846,912 15.287,913 7.263,914 28.3,915 13.419,916 1.977,917 6.199,918 24.097,919 3.282,920 15.09,921 16.666,922 14.92,923 30.871,924 14.623,925 1.714,926 5.54,927 26.054,928 2.369,929 16.323,930 18.015,931 8.602,932 33.428,933 15.818,934 1.413,935 4.267,936 28.016,937 2.168,938 17.567,939 19.39,940 17.291,941 35.996,942 17.023,943 1.076,944 3.294,945 29.981,946 2.096,947 18.809,948 20.752,949 9.936,950 38.559,951 18.226,952 3426,953 6643,954 12.948,955 23.813,956 32.062,957 35.044,958 34.828,959 31.453,960 31.458,961 36.249,962 16.107,963 94.624,964 29.624,965 5.659,966 6.322,967 7.24,968 5.581,969 5.497,970 6.603,971 6.545,972 21.065,973 5.303,974 13.255,975 1.527,976 1.669,977 1.658,978 1.498,979 1.498,980 1.726,981 0.767,982 4.506,983 1.411,984 4.036,985 4.065,986 4.086,987 3.92,988 7.475,989 3.92,990 3.631,991 3.699,992 3.733,993 3.516,994 7.427,995 3.476,996 3.534,997 3.574,998 3.442,999 3.332,1000 6.45,1001 3.346,1002 3.262,1003 3.301,1004 3.274,1005 3.023,1006 6.351,1007 3.022,1008 3.198,1009 3.258,1010 3.141,1011 2.947,1012 5.158,1013 2.96,1014 3.029,1015 3.075,1016 2.884,1017 2.773,1018 4.404,1019 2.793,1020 2.614,1021 2.683,1022 2.591,1023 2.369,1024 4.234,1025 2.338,1026 2.549,1027 2.651,1028 2.305,1029 2.177,1030 3.844,1031 2.172,1032 0.222,1033 0.215,1034 0.348,1035 0.212,1036 0.167,1037 4.659,1038 0.189,1039 4.508,1040 0.156,1041 7.304,1042 0.622,1043 4.46,1044 0.16,1045 3.497,1046 3.975,1047 3.272,1048 13.065,1049 3.363,1050 1.829,1051 1.795,1052 1.975,1053 2.01,1054 1.356,1055 1.996,1056 1.639,1057 1.62,1058 1.773,1059 1.806,1060 1.084,1061 1.818,1062 1.477,1063 1.42,1064 1.655,1065 1.692,1066 0.894,1067 1.667,1068 1.329,1069 1.258,1070 1.57,1071 1.582,1072 0.728,1073 1.603,1074 1.114,1075 1.027,1076 1.407,1077 1.421,1078 0.258,1079 1.439,1080 0.897,1081 0.877,1082 1.132,1083 1.256,1084 0.203,1085 1.212,1086 0.521,1087 0.448,1088 0.909,1089 0.959,1090 0.015,1091 0.946,1092 0.46,1093 0.376,1094 0.872,1095 0.839,1097 0.883,1098 3.761,1099 5.142,1100 2.398,1101 6.742,1102 4.949,1103 8.459,1104 7.261,1105 10.241,1106 1.557,1107 5.134,1108 18.867,1109 1.587,1112 1.378,1113 -1.483,1114 1.3,1117 22.798,1118 67.488,1119 143.73,1120 179.995,1121 179.995,1122 179.995,1123 179.995,1124 60.244,1125 6.389,1126 116.22,1127 141.52,1128 9,1129 12.582,1130 2.322,1131 2.322,1132 36.319,1133 59,1134 78,1135 0.319,1136 146.881,1137 267.55,1138 350.15,1139 3675,1140 14.861,1141 0.743,1142 0.592,1143 15.215,1144 11.838,1145 9.485,1146 0.452,1147 0.346,1148 6.262,1149 8.509,1150 6.045,1151 4.932,1152 9.939,1153 7.276,1154 8.588,1155 0.286,1156 0.197,1157 9.171,1158 5.916,1159 6.735,1160 0.16,1161 0.109,1162 7.367,1163 4.588,1164 6.042,1165 0.104,1166 0.063,1167 6.799,1168 3.635,1169 4.329,1170 0.064,1171 0.037,1172 5.114,1173 2.537,1174 0.483,1175 65.116,1176 0.278,1177 19.766,1178 0.92,1179 102,1180 361.233,1181 138.246,1182 357.347,1183 461.38,1184 330,1185 123,1186 299.901,1187 155.011,1188 309.243,1189 458.27,1190 291,1191 5} {0 CHEMBL186,1 1.869,2 11.719,3 -1.236,4 1.528,5 120.047,6 8.45,7 0.143,8 4.172,9 4.284,10 3.897,11 3.668,12 5.323,13 3.639,14 4.727,15 4.896,16 4.292,17 4.082,18 5.876,19 4.027,20 4.962,21 5.151,22 4.306,23 4.24,24 6.064,25 4.15,26 5.126,27 5.354,28 4.414,29 4.26,30 6.251,31 4.182,32 5.073,33 5.247,34 4.542,35 4.217,36 6.473,37 4.173,38 5.075,39 5.275,40 4.354,41 4.236,42 6.296,43 4.139,44 5.036,45 5.216,46 4.248,47 4.14,48 6.307,49 4.059,50 4.877,51 5.081,52 4.146,53 3.949,54 6.216,55 3.854,56 0.225,57 0.92,58 11.499,59 5.3,60 22.475,61 6.204,62 0.655,63 1.481,64 29.146,65 8.91,66 61.782,67 11.066,68 0.743,69 1.723,70 33.357,71 11.954,72 71.899,73 15.084,74 1.019,75 1.789,76 45.942,77 13.867,78 104.928,79 17.975,80 1.282,81 1.699,82 41.94,83 12.526,84 182.207,85 14.735,86 1.157,87 1.757,88 47.389,89 13.438,90 126.874,91 15.606,92 1.271,93 1.563,94 45.66,95 12.799,96 150.249,97 14.029,98 1.032,99 1.329,100 38.859,101 10.69,102 167.987,103 12.3,104 55,105 52,106 0.308,107 0.671,108 0.857,109 0.857,110 0.857,111 0.857,112 3.503,113 1.046,114 1.54,115 1.31,116 0.97,117 33.3,119 2,121 2,122 4,123 1,124 1,127 1,128 1,132 1,133 1,135 1,136 3,138 1,139 1,140 1,141 1,142 1,143 1,144 1,145 1,146 1,147 3,148 1,149 1,150 3,151 1,152 1,153 1,154 4,155 3,156 1,158 4,160 2,164 3,165 3,166 1,167 1,168 2,170 2,171 1,172 1,173 1,174 3,175 4,177 2,178 2,179 3,180 1,181 1,185 2,186 3,188 3,189 3,190 2,193 1,194 2,195 2,198 4,199 5,200 1,204 2,205 1,209 1,210 5,211 1,213 1,216 1,220 1,221 2,222 2,223 3,224 3,226 3,230 1,231 1674,232 21.129,233 21.129,234 21.129,235 21.129,236 21.129,237 19.635,238 26.076,239 12.132,240 21.917,241 17.195,242 17.195,243 17.195,244 17.195,245 17.195,246 14.702,247 25.881,248 5.595,249 18.504,250 3.964,251 1.753,252 0.623,253 0.623,254 0.623,255 0.623,256 4.185,259 1,260 801,261 4.472,262 65.718,263 195.301,264 98.125,266 134.699,267 1.879,268 51.238,269 0.75,270 0.5,271 0.83,272 0.8,273 1,274 0.67,275 0.5,276 0.72,277 72,278 375,279 4.624,280 4.612,281 7.234,282 4.399,283 3.457,284 3.959,285 3.435,286 12.795,287 3.255,288 4.377,289 4.017,290 6.995,291 4.201,292 3.284,293 3.93,294 2.373,295 11.902,296 3.017,297 4.294,298 3.801,299 6.476,300 3.971,301 3.007,302 3.379,303 1.984,304 10.041,305 2.898,306 4.016,307 3.714,308 6.339,309 3.696,310 2.718,311 3.239,312 1.437,313 9.452,314 2.648,315 3.8,316 3.572,317 5.344,318 3.288,319 2.393,320 3.15,321 1.283,322 6.734,323 2.132,324 3.232,325 3.469,326 5.121,327 2.918,328 1.964,329 2.296,330 1.061,331 5.681,332 1.862,333 3.125,334 2.935,335 4.958,336 2.707,337 1.772,338 2.237,339 0.836,340 5.132,341 1.624,342 2.853,343 2.741,344 4.783,345 2.5,346 1.57,347 1.827,348 0.471,349 4.591,350 1.418,351 2.725,352 2.514,353 4.591,354 2.364,355 1.405,356 1.706,357 0.075,358 4.078,359 1.347,360 2.465,361 2.117,362 3.858,363 2.308,364 1.356,365 1.425,367 2.9,368 1.271,369 2.35,370 1.906,371 3.744,372 2.209,373 1.249,374 1.332,376 2.838,377 1.184,378 2.198,379 1.576,380 3.618,381 1.692,382 0.783,383 1.063,385 1.836,386 0.685,387 2.049,388 1.353,389 3.535,390 1.591,391 0.708,392 0.88,393 1.707,394 0.6,395 1.702,396 1.203,397 3.27,398 1.542,399 0.618,400 0.618,401 1.464,402 0.574,403 1.618,404 0.744,405 3.136,406 1.271,407 0.376,408 0.468,409 0.755,410 0.331,411 15.233,412 0.476,413 1.021,414 0.032,415 34.25,416 1.07,417 12,418 0.375,419 22.25,420 0.695,421 34.939,422 1.092,423 36.667,424 0.643,425 29.061,426 0.908,427 6.386,428 0.2,429 8.851,430 0.277,431 0.179,432 0.026,433 0.354,434 0.791,435 1.429,436 0.729,437 0.98,438 0.649,439 0.948,440 0.739,441 1.184,442 0.966,443 1.029,444 0.44,445 0.872,446 0.672,447 1.1,448 0.914,449 1.072,450 0.687,451 1.14,452 0.721,453 0.943,454 0.723,455 0.924,456 0.813,457 0.863,458 1.067,459 1.133,460 0.794,461 1.027,462 1.228,463 0.965,464 1.084,465 0.953,466 1.252,467 1.117,468 1.116,469 1.025,470 1.518,471 0.951,472 1.322,473 1.134,474 1.659,475 1.082,476 1.288,477 1.085,478 0.934,479 0.952,480 1.508,481 1.017,482 7.5,483 0.22,484 4.222,485 3.917,486 2.284,487 1.837,488 1.016,489 0.762,490 0.421,491 0.322,492 13425,493 41315,494 2.019,495 43.9,497 15,498 2,500 4,502 4,504 1.747,505 1.837,506 3.494,507 1.725,511 106.548,512 1.869,513 4.079,514 5.21,515 5.21,516 5.21,517 5.21,518 2.957,519 4.688,520 4.971,521 3.694,522 1832.39,523 8.71,524 26383,527 332.475,528 1.693,529 4.896,530 0.214,531 0.008,532 0.084,533 0.078,534 0.042,535 0.033,536 0.021,537 0.018,538 0.012,539 0.011,540 0.523,541 0.17,542 0.75,543 1.042,544 167.133,545 -0.065,546 -0.169,547 0.055,548 0.039,549 -0.045,550 0.024,551 0.045,552 -0.009,553 0.038,554 0.053,555 0.156,556 0.116,557 0.069,558 -0.02,559 -0.063,560 -0.107,561 0.029,562 -0.146,563 0.155,564 -0.004,565 0.2,566 0.02,567 0.065,568 0.146,569 0.129,570 -0.156,571 0.17,572 -0.048,573 0.104,574 -0.008,575 -0.047,576 0.086,577 -0.136,578 -0.037,579 -0.04,580 -0.046,581 -0.214,582 0.021,583 -0.227,584 -0.076,585 -0.214,586 -0.123,587 -0.096,588 -0.167,589 0.054,590 0.006,591 -0.044,592 -0.056,593 2.784,594 5.921,595 0.563,596 33.457,597 1.023,598 1.137,599 -2.771,600 7.676,601 0.664,602 3.584,603 3.97,604 4.277,605 4.575,606 4.736,607 4.875,608 5.043,609 5.136,610 5.231,611 5.303,612 7.037,613 0.633,614 481.64,615 3.584,616 5.165,617 6.043,618 6.967,619 7.87,620 8.8,621 9.713,622 10.646,623 11.567,624 12.502,625 10.5,628 1,629 2,630 1,631 1,632 1,633 1,634 1,636 1,637 2,639 5,640 1,641 1,642 57,643 10,645 35,646 60,647 19,648 3,651 5,652 4,653 5,656 3,658 3,659 9,660 10,662 5,663 3,665 1,666 6,670 25,671 10,672 4,673 13,674 2,675 6,676 1,679 1,680 0.75,681 5,684 1,685 2,686 1,688 1,689 1,690 1,691 1,693 1,694 1,698 1,700 3,701 2,702 2,703 32,704 1,705 1,706 6,707 1,708 1,709 2,710 1,712 1,713 1,715 8.8,717 1,718 3,720 1,721 17.417,722 10.633,723 6.958,724 3.31,725 1.139,726 1.147,727 0.924,728 6.817,729 8.897,730 3.773,731 4.307,732 4.786,733 5.245,734 5.485,735 5.697,736 5.915,737 5.953,738 6.099,739 6.255,740 0.875,741 50,742 11.997,743 5.381,744 8.036,745 22.314,746 18.903,747 2.536,748 81.167,749 247.193,750 124.987,751 90.218,752 129.337,753 63.497,754 61.49,755 376.53,756 90.218,757 19.279,758 33.421,759 40.546,760 150.736,761 37.062,762 23.542,763 287.148,764 247.193,765 151.708,766 129.337,767 63.497,768 200.109,769 176.421,771 56.078,772 76.087,773 19.542,774 63.497,775 247.193,776 219.555,777 124.987,778 247.193,779 98.059,780 30.053,781 18.011,782 198.419,783 247.193,784 219.555,785 124.987,786 0.592,787 0.354,788 0.199,789 0.104,790 26,791 13,792 0.117,793 7,794 1.111,795 4.146,796 301.077,797 0.111,798 18,799 156,800 2,801 23.482,802 9.29,803 4.562,804 219.555,805 1.566,806 4.04,808 1.148,809 0.506,811 93.591,812 591.735,813 42.5,814 37.808,816 3.724,817 -1.501,818 58.294,819 64.821,820 0.32,821 0.699,822 0.893,823 0.893,824 0.893,825 0.893,826 5.083,827 1.57,828 6.089,829 5.132,830 4.654,831 4.994,832 3.971,833 7.006,834 4.522,835 6.301,836 1.405,837 7.72,838 4.591,839 4.511,840 4.956,841 1.922,842 8.257,843 4.336,844 7.645,845 1.356,846 9.459,847 4.078,848 6.399,849 7.081,850 5.936,851 11.369,852 6.148,853 9.022,854 1.249,855 11.261,856 2.9,857 7.074,858 7.837,859 3.346,860 13.42,861 6.772,862 10.432,863 0.783,864 13.103,865 2.838,866 8.488,867 9.477,868 8.226,869 16.108,870 8.118,871 11.863,872 0.708,873 14.974,874 1.836,875 9.486,876 10.56,877 4.844,878 18.446,879 9.058,880 13.309,881 0.618,882 16.864,883 1.707,884 10.75,885 12.026,886 10.622,887 21.011,888 10.256,889 3.457,890 0.376,891 18.768,892 1.464,893 11.874,894 13.254,895 6.528,896 23.456,897 11.316,898 3.284,899 12.795,900 20.683,901 0.755,902 13.093,903 14.653,904 13.058,905 25.987,906 12.47,907 3.007,908 11.902,909 22.606,910 3.959,911 14.266,912 15.949,913 8.548,914 28.476,915 13.578,916 2.718,917 10.041,918 24.535,919 3.93,920 15.475,921 17.323,922 15.511,923 30.999,924 14.721,925 2.393,926 9.452,927 26.47,928 3.379,929 16.671,930 18.652,931 10.893,932 33.509,933 15.851,934 1.964,935 6.734,936 28.409,937 3.239,938 17.88,939 20.018,940 17.972,941 36.033,942 16.995,943 1.772,944 5.681,945 30.352,946 3.15,947 19.087,948 21.365,949 13.403,950 38.553,951 18.136,952 12984,953 23073,954 22.482,955 37.835,956 54.427,957 59.157,958 56.86,959 53.425,960 53.456,961 63.166,962 25.911,963 164.195,964 49.815,965 5.624,966 6.536,967 6.992,968 5.559,969 5.457,970 6.64,971 6.868,972 20.795,973 5.163,974 19.601,975 1.555,976 1.69,977 1.625,978 1.526,979 1.527,980 1.805,981 0.74,982 4.691,983 1.423,984 4.04,985 4.089,986 4.221,987 3.912,988 7.475,989 3.903,990 3.905,991 3.955,992 4.109,993 3.824,994 7.433,995 3.772,996 3.85,997 3.875,998 3.817,999 3.719,1000 7.423,1001 3.716,1002 3.563,1003 3.593,1004 3.595,1005 3.404,1006 6.351,1007 3.414,1008 3.417,1009 3.452,1010 3.424,1011 3.205,1012 5.165,1013 3.217,1014 3.253,1015 3.318,1016 3.368,1017 2.998,1018 4.902,1019 3.011,1020 3.205,1021 3.247,1022 3.061,1023 2.976,1024 4.469,1025 2.926,1026 3.125,1027 3.167,1028 3.038,1029 2.892,1030 4.447,1031 2.896,1032 0.132,1033 0.132,1034 0.207,1035 0.126,1036 0.099,1037 4.624,1038 0.113,1039 4.612,1040 0.098,1041 7.234,1042 0.366,1043 4.399,1044 0.093,1045 3.457,1046 3.959,1047 3.435,1048 12.795,1049 3.255,1050 1.906,1051 1.877,1052 1.999,1053 2.076,1054 1.374,1055 2.065,1056 1.708,1057 1.647,1058 1.861,1059 1.953,1060 1.223,1061 1.937,1062 1.579,1063 1.548,1064 1.86,1065 1.793,1066 1.211,1067 1.793,1068 1.577,1069 1.507,1070 1.659,1071 1.751,1072 0.887,1073 1.751,1074 1.391,1075 1.357,1076 1.584,1077 1.608,1078 0.691,1079 1.589,1080 1.304,1081 1.285,1082 1.505,1083 1.537,1084 0.567,1085 1.533,1086 1.181,1087 1.1,1088 1.382,1089 1.459,1090 0.522,1091 1.488,1092 1.026,1093 1.023,1094 1.334,1095 1.339,1096 0.445,1097 1.307,1098 4.263,1099 5.659,1100 3.045,1101 7.251,1102 5.283,1103 8.939,1104 7.248,1105 10.685,1106 3.421,1107 5.639,1108 9.874,1109 5.346,1110 2.656,1111 4.754,1112 1.458,1113 -1.354,1114 1.299,1116 0.785,1117 36.081,1118 106.548,1119 232.526,1120 296.965,1121 296.965,1122 296.965,1123 296.965,1124 89.385,1125 7.758,1126 147.21,1127 200.75,1128 20,1129 13.004,1130 3.459,1131 3.087,1132 51.776,1133 137,1134 126,1135 0.189,1136 227.432,1137 406.73,1138 546.694,1139 23201,1140 23.043,1141 0.72,1142 0.607,1143 23.75,1144 19.423,1145 15.237,1146 0.435,1147 0.349,1148 10.213,1149 13.443,1150 9.819,1151 8.092,1152 16.145,1153 12.201,1154 14.489,1155 0.279,1156 0.202,1157 15.65,1158 10.501,1159 11.86,1160 0.167,1161 0.115,1162 13.181,1163 8.163,1164 10.294,1165 0.107,1166 0.067,1167 11.77,1168 6.461,1169 7.757,1170 0.069,1171 0.04,1172 9.341,1173 4.474,1174 0.295,1175 106.861,1176 0.211,1177 29.685,1178 0.524,1179 174,1180 575.726,1181 243.738,1182 580.554,1183 767.89,1184 538,1185 210,1186 522.828,1187 274.258,1188 545.876,1189 805.67,1190 508,1191 3.735} {0 CHEMBL29,1 1.722,2 9.522,3 1.312,4 1.722,5 84.583,6 8.157,7 0.24,8 3.822,9 3.921,10 3.498,11 3.393,12 4.976,13 3.354,14 4.364,15 4.509,16 3.969,17 3.828,18 5.565,19 3.748,20 4.654,21 4.811,22 3.958,23 3.979,24 5.796,25 3.863,26 4.767,27 4.982,28 4.024,29 3.854,30 5.985,31 3.798,32 4.649,33 4.834,34 3.757,35 3.628,36 6.197,37 3.577,38 4.418,39 4.655,40 3.386,41 3.434,42 5.633,43 3.351,44 4.134,45 4.324,46 3.42,47 3.397,48 5.354,49 3.318,50 4.18,51 4.35,52 3.401,53 3.382,54 5.667,55 3.283,56 0.09,57 0.598,58 8.072,59 4.111,60 14.53,61 4.744,62 0.346,63 1.012,64 18.097,65 7.3,66 52.755,67 8.671,68 0.529,69 1.272,70 30.242,71 10.342,72 71.481,73 11.518,74 0.528,75 1.247,76 31.634,77 9.854,78 77.643,79 12.02,80 0.958,81 1.023,82 27.126,83 7.961,84 181.22,85 9.157,86 0.66,87 0.849,88 23.444,89 6.315,90 98.738,91 7.65,92 0.245,93 0.681,94 14.316,95 5.563,96 41.208,97 6.697,98 0.508,99 0.691,100 17.299,101 5.905,102 101.938,103 6.595,104 38,105 38,106 0.307,107 0.641,108 0.772,109 0.823,110 0.835,111 0.835,112 3.189,113 0.99,114 -3.05,115 -3.05,116 -2.94,117 39,118 2,119 1,123 2,124 1,125 1,129 5,130 1,136 3,143 1,144 1,145 7,146 1,147 2,148 1,150 2,151 1,152 11,155 1,156 3,158 3,160 2,161 5,162 3,165 6,166 1,169 5,170 1,174 3,175 7,178 1,179 4,180 1,182 1,186 3,189 1,190 1,191 1,194 1,199 6,200 1,206 4,207 1,209 1,210 5,213 1,214 1,216 4,217 1,221 3,226 1,228 5,229 2,231 700,232 14.8,233 14.8,234 14.8,235 14.8,236 14.8,237 13.606,238 15.167,239 8.481,240 15.066,241 12.338,242 12.338,243 12.338,244 12.338,245 12.338,246 10.52,247 15.841,248 4.031,249 12.813,250 3.636,251 1.757,252 1.021,253 0.738,254 0.671,255 0.671,256 3.855,257 1,258 1,259 1,260 464,261 3.742,262 44.915,263 56.455,264 80.865,265 81.414,267 1.456,268 36.824,269 1,270 1,271 1,272 1,273 1,274 1,275 1,276 1,277 51,278 219,279 4.689,280 4.952,281 7.645,282 4.576,283 3.648,284 3.771,285 3.152,286 14.063,287 3.379,288 4.114,289 3.952,290 6.819,291 3.981,292 3.017,293 3.477,294 2.377,295 11.021,296 2.895,297 3.945,298 3.715,299 5.723,300 3.61,301 2.607,302 3.208,303 2.01,304 7.503,305 2.61,306 3.517,307 3.594,308 5.483,309 3.204,310 2.243,311 2.717,312 1.953,313 7.16,314 2.142,315 3.463,316 3.173,317 5.041,318 3.093,319 2.09,320 2.58,321 0.612,322 5.684,323 2.066,324 2.865,325 2.612,326 4.844,327 2.452,328 1.474,329 2.005,330 0.325,331 4.487,332 1.438,333 2.747,334 2.225,335 4.613,336 2.4,337 1.441,338 1.696,339 0.051,340 4.094,341 1.345,342 2.5,343 1.861,344 3.793,345 2.264,346 1.286,347 1.5,349 2.983,350 1.24,351 2.487,352 1.561,353 3.566,354 2,355 1,356 1.441,358 2.136,359 1,360 1.79,361 1,362 3.247,363 1.476,364 0.524,365 0.604,367 1.463,368 0.483,369 1.179,370 0.799,371 2.939,372 0.861,373 -0.148,374 -0.176,376 -0.379,377 -0.147,378 0.813,379 0.653,380 2.863,381 0.55,382 -0.412,383 -0.442,385 -1.26,386 -0.377,387 0.651,388 0.456,389 2.513,390 0.337,391 -0.637,392 -0.74,393 -1.826,394 -0.608,395 0.5,396 0.249,397 2.133,398 0.035,399 -1,400 -1,401 -2,402 -0.969,403 0.418,404 0.061,405 2,407 -1,408 -1.3,409 -2.273,410 -1,411 10.967,412 0.477,413 0.863,414 0.038,415 25.25,416 1.098,417 10.5,418 0.457,419 14.75,420 0.641,421 22.145,422 0.963,423 25.633,424 0.625,425 18.075,426 0.786,427 4.628,428 0.201,429 6.181,430 0.269,431 0.213,432 0.046,433 0.356,434 0.71,435 1.22,436 0.733,437 0.946,438 0.619,439 0.918,440 0.46,441 1.161,442 0.899,443 1.052,444 0.448,445 0.953,446 0.871,447 1.244,448 1.572,449 1.486,450 0.94,451 1.28,452 1.007,453 1.091,454 0.791,455 1.053,456 0.999,457 0.922,458 1.478,459 1.037,460 1.041,461 0.935,462 1.49,463 1.033,464 1.45,465 0.596,466 1.079,467 0.631,468 1.471,469 0.739,470 0.981,471 0.971,472 0.787,473 0.894,474 0.971,475 0.938,476 1.154,477 0.977,478 1.22,479 1.054,480 1.196,481 1.072,482 6,483 0.103,484 2.889,485 3.41,486 2.083,487 0.643,488 0.578,489 0.319,490 0.235,491 0.201,492 5390,493 16930,494 1.981,495 43.9,497 7,498 1,500 2,501 2,502 6,504 1.656,505 1.781,506 3.205,507 0.364,508 1,509 1,510 1,511 70.601,512 1.722,513 3.601,514 4.336,515 4.619,516 4.687,517 4.687,518 2.682,519 4.002,520 4.495,521 3.374,522 853.56,523 7.736,524 9646.32,525 1,526 1,527 219.66,528 1.762,529 4.403,530 0.24,531 0.009,532 0.08,533 0.097,534 0.06,535 0.025,536 0.029,537 0.015,538 0.012,539 0.013,540 0.58,541 0.33,542 1,543 0.899,544 107.323,545 -0.079,546 -0.049,547 0.041,548 0.071,549 -0.059,550 0.05,551 0.201,552 -0.005,553 0.127,554 0.066,555 0.133,556 0.044,557 -0.023,558 -0.124,559 -0.34,560 -0.27,561 -0.118,562 -0.277,563 -0.008,564 -0.134,565 0.189,566 -0.112,567 -0.009,568 0.047,570 -0.126,571 -0.096,572 -0.07,573 0.054,574 -0.144,575 -0.219,576 0.362,577 -0.08,578 0.246,579 -0.22,580 0.18,581 -0.084,582 -0.008,583 0.079,584 0.046,585 -0.03,586 0.046,587 0.031,588 -0.002,589 -0.153,590 -0.011,591 0.105,592 -0.11,593 2.674,594 5.268,595 0.565,596 18.665,597 1.016,598 1.124,599 1.821,600 3.316,601 0.672,602 3.258,603 3.664,604 3.951,605 4.277,606 4.443,607 4.522,608 4.5,609 4.443,610 4.357,611 4.382,612 5.696,613 0.642,614 334.43,615 3.258,616 4.844,617 5.72,618 6.661,619 7.569,620 8.519,621 9.445,622 10.401,623 11.339,624 12.299,625 4.9,629 2,633 5,637 1,639 6,642 41,643 9,644 1,645 25,646 43,647 16,648 6,649 1,650 5,652 3,653 4,655 2,656 2,657 1,658 3,659 9,660 7,661 1,662 3,663 3,666 3,667 1,668 1,670 18,671 6,672 2,673 7,674 1,675 2,680 0.667,681 4,685 1,686 1,687 1,689 1,690 1,691 1,698 1,700 2,701 1,702 2,703 23,705 1,706 1,707 1,709 3,710 1,711 1,715 9.8,717 1,718 3,721 12.917,722 7.733,723 4.875,724 2.324,725 1.095,726 1.158,727 0.896,728 4.15,729 8.02,730 3.466,731 3.98,732 4.353,733 4.809,734 5.135,735 5.057,736 5.178,737 5.282,738 5.157,739 5.419,740 1,741 35,742 8.64,743 3.949,744 8.141,745 15.977,746 13.796,747 2.641,748 60.75,749 188.338,750 113.29,751 21.135,752 118.118,753 32.22,754 81.071,755 306.456,756 21.135,757 17.65,758 23.67,759 47.381,760 128.437,761 3.186,762 11.771,763 208.786,764 188.338,765 102.206,766 118.118,767 32.22,768 117.711,769 188.745,771 41.32,772 60.886,774 32.22,775 188.338,776 139.253,777 113.29,778 188.338,779 48.259,780 68.156,781 18.011,782 118.118,783 188.338,784 139.253,785 113.29,786 0.601,787 0.348,788 0.198,789 0.106,790 20,791 10,792 0.093,793 4,794 1.154,795 3.432,796 185.383,797 0.154,798 13,799 98.042,800 1,801 16.342,802 5.84,803 2.857,804 139.253,805 9.278,809 0.872,811 60.694,812 440.881,813 31,814 35.816,817 -1.555,818 41.658,819 46.076,820 0.321,821 0.672,822 0.809,823 0.862,824 0.875,825 0.875,826 4.775,827 1.286,828 5.79,829 4.094,830 4.344,831 4.663,832 3.786,833 6.737,834 4.262,835 5.992,836 1,837 7.44,838 2.983,839 4.29,840 4.59,841 2.87,842 8.072,843 4.147,844 7.331,845 0.524,846 9.205,847 2.136,848 6.125,849 6.663,850 5.633,851 11.235,852 5.931,853 8.699,854 -0.148,855 11.041,856 1.463,857 6.868,858 7.295,859 4.721,860 13.404,861 6.587,862 10.101,863 -0.412,864 12.922,865 -0.379,866 8.29,867 8.949,868 7.741,869 16.179,870 7.951,871 11.526,872 -0.637,873 14.837,874 -1.26,875 9.357,876 9.879,877 6.439,878 18.648,879 8.923,880 12.97,881 -1,882 16.777,883 -1.826,884 10.659,885 11.374,886 9.953,887 21.315,888 10.157,889 3.648,890 -1,891 18.735,892 -2,893 11.855,894 12.451,895 8.147,896 23.889,897 11.258,898 3.017,899 14.063,900 20.708,901 -2.273,902 13.13,903 13.872,904 12.21,905 26.53,906 12.456,907 2.607,908 11.021,909 22.691,910 3.771,911 14.376,912 15.03,913 9.895,914 29.142,915 13.613,916 2.243,917 7.503,918 24.684,919 3.477,920 15.65,921 16.411,922 14.486,923 31.778,924 14.806,925 2.09,926 7.16,927 26.683,928 3.208,929 16.918,930 17.62,931 11.725,932 34.406,933 15.988,934 1.474,935 5.684,936 28.687,937 2.717,938 18.197,939 18.977,940 16.772,941 37.043,942 17.184,943 1.441,944 4.487,945 30.696,946 2.58,947 19.476,948 20.221,949 13.67,950 39.678,951 18.379,952 5349,953 9570,954 15.72,955 27.568,956 39.432,957 42.45,958 40.748,959 38.671,960 38.66,961 45.999,962 20.96,963 121.187,964 37.199,965 5.689,966 6.952,967 7.447,968 5.704,969 5.648,970 6.771,971 6.302,972 22.063,973 5.379,974 14.23,975 1.577,976 1.698,977 1.63,978 1.547,979 1.546,980 1.84,981 0.838,982 4.847,983 1.488,984 4.012,985 4.043,986 4.145,987 3.911,988 7.474,989 3.894,990 3.904,991 3.933,992 3.846,993 3.843,994 7.432,995 3.827,996 3.596,997 3.639,998 3.539,999 3.421,1000 7.423,1001 3.432,1002 3.385,1003 3.425,1004 3.312,1005 3.202,1006 6.351,1007 3.214,1008 3.277,1009 3.279,1010 3.299,1011 2.996,1012 4.747,1013 3.03,1014 2.874,1015 3.009,1016 2.838,1017 2.735,1018 4.372,1019 2.715,1020 2.854,1021 2.925,1022 2.734,1023 2.646,1024 4.044,1025 2.66,1026 2.854,1027 2.916,1028 2.687,1029 2.618,1030 3.76,1031 2.57,1032 0.188,1033 0.198,1034 0.306,1035 0.183,1036 0.146,1037 4.689,1038 0.151,1039 4.952,1040 0.126,1041 7.645,1042 0.563,1043 4.576,1044 0.135,1045 3.648,1046 3.771,1047 3.152,1048 14.063,1049 3.379,1050 1.919,1051 1.891,1052 2.045,1053 2.027,1054 1.223,1055 2.027,1056 1.768,1057 1.731,1058 1.904,1059 1.962,1060 1.186,1061 1.946,1062 1.678,1063 1.648,1064 1.811,1065 1.811,1066 1.142,1067 1.843,1068 1.357,1069 1.32,1070 1.55,1071 1.581,1072 0.704,1073 1.569,1074 1.108,1075 1.085,1076 1.417,1077 1.438,1078 0.469,1079 1.392,1080 0.934,1081 0.821,1082 1.32,1083 1.239,1084 0.457,1085 1.308,1086 0.886,1087 0.804,1088 1.181,1089 1.063,1090 0.218,1091 1.107,1092 0.778,1093 0.73,1094 1,1095 1.062,1096 0.079,1097 1.052,1098 3.932,1099 5.352,1100 2.398,1101 6.971,1102 5.043,1103 8.683,1104 7.413,1105 10.449,1106 3.621,1108 9.357,1109 0.202,1110 2.739,1112 1.424,1113 -1.801,1114 1.375,1115 -0.578,1117 26.304,1118 70.601,1119 147.632,1120 177.785,1121 189.395,1122 192.15,1123 192.15,1124 63.171,1125 6.925,1126 86.71,1127 112.01,1128 15,1129 12.786,1130 3.322,1131 2.807,1132 36.931,1133 78,1134 79,1135 0.237,1136 165.208,1137 297.21,1138 394.867,1139 8128,1140 16.776,1141 0.729,1142 0.594,1143 17.129,1144 13.67,1145 10.809,1146 0.432,1147 0.33,1148 7.349,1149 9.932,1150 7.041,1151 5.782,1152 11.19,1153 8.251,1154 10.807,1155 0.284,1156 0.213,1157 11.601,1158 8.077,1159 8.259,1160 0.162,1161 0.113,1162 9.045,1163 5.77,1164 7.528,1165 0.106,1166 0.066,1167 8.566,1168 4.702,1169 5.66,1170 0.067,1171 0.04,1172 6.661,1173 3.32,1174 0.368,1175 71.883,1176 0.252,1177 22.472,1178 0.661,1179 126,1180 400.195,1181 169.511,1182 398.855,1183 522.11,1184 368,1185 152,1186 348.832,1187 191.469,1188 363.537,1189 539.21,1190 341,1191 4.31} {0 CHEMBL44354,1 1.918,2 13.27,3 0.371,4 0.138,5 134.608,6 9.127,7 0.275,8 4.231,9 4.325,10 4,11 3.749,12 5.504,13 3.74,14 4.722,15 4.852,16 4.406,17 4.121,18 6.078,19 4.097,20 4.97,21 5.11,22 4.457,23 4.234,24 6.318,25 4.205,26 5.109,27 5.293,28 4.484,29 4.233,30 6.447,31 4.209,32 5.009,33 5.152,34 4.583,35 4.21,36 6.501,37 4.207,38 5.014,39 5.17,40 4.522,41 4.27,42 6.404,43 4.242,44 5.115,45 5.262,46 4.586,47 4.309,48 6.647,49 4.274,50 5.052,51 5.224,52 4.498,53 4.243,54 6.43,55 4.166,56 0.33,57 0.948,58 9.638,59 5.487,60 37.432,61 5.529,62 0.72,63 1.491,64 24.464,65 9.19,66 93.401,67 10.011,68 1.144,69 1.724,70 28.79,71 11.306,72 103.955,73 11.983,74 1.505,75 1.81,76 41.217,77 12.371,78 187.806,79 13.447,80 1.361,81 1.675,82 34.191,83 11.612,84 209.002,85 11.891,86 1.096,87 1.786,88 33.668,89 12.234,90 127.162,91 13.108,92 1.687,93 1.869,94 38.187,95 12.677,96 208.569,97 12.132,98 1.235,99 1.761,100 49.479,101 14.837,102 194.791,103 14.779,104 89,105 59,106 0.308,107 0.725,108 0.853,109 0.865,110 0.865,111 0.865,112 3.642,113 0.966,114 -1.9,115 -1.95,116 -1.96,117 36.7,118 2,122 2,123 1,124 1,125 1,127 1,128 1,129 3,131 2,132 1,133 1,135 1,136 4,138 1,139 1,140 1,141 1,142 1,143 2,144 2,145 2,146 1,147 5,148 2,149 1,150 4,151 1,152 3,153 3,154 4,155 4,156 5,157 1,158 5,160 4,163 1,164 4,165 3,166 1,167 1,168 3,170 2,171 1,172 1,173 1,174 3,175 4,177 2,178 2,179 3,180 1,181 1,182 1,185 2,186 7,187 2,188 3,189 3,190 2,191 2,192 1,193 1,194 2,195 2,198 6,199 6,200 1,202 3,203 1,204 2,205 1,206 3,207 2,209 1,210 7,211 1,213 1,214 4,215 1,216 1,218 2,219 1,220 1,221 7,222 4,223 4,224 4,225 1,226 3,227 1,228 2,229 1,230 1,231 2634,232 24.007,233 24.007,234 24.007,235 24.007,236 24.007,237 21.593,238 27.25,239 13.703,240 24.82,241 19.662,242 19.662,243 19.662,244 19.662,245 19.662,246 15.936,247 28.906,248 6.435,249 20.969,250 3.989,251 1.401,252 0.604,253 0.525,254 0.525,255 0.525,256 4.324,260 1035,261 5.148,262 79.471,263 120.041,264 255.66,266 163.512,267 2.115,268 67.559,269 0.5,270 0.67,271 0.5,272 0.8,273 0.5,274 0.5,275 0.5,276 0.57,277 84,278 491,279 4.615,280 4.611,281 7.226,282 4.387,283 3.443,284 3.962,285 3.435,286 12.767,287 3.247,288 4.442,289 4.319,290 7.207,291 4.295,292 3.336,293 3.933,294 2.6,295 11.931,296 3.184,297 4.336,298 3.825,299 6.479,300 3.967,301 3.002,302 3.527,303 2.19,304 10.05,305 2.902,306 4.095,307 3.765,308 6.364,309 3.769,310 2.796,311 3.459,312 1.984,313 9.58,314 2.718,315 3.86,316 3.613,317 5.451,318 3.411,319 2.475,320 3.299,321 1.437,322 7.158,323 2.313,324 3.792,325 3.444,326 5.327,327 3.284,328 2.383,329 3.167,330 1.062,331 6.709,332 2.13,333 3.252,334 3.042,335 5.035,336 2.906,337 1.95,338 2.352,339 0.923,340 5.488,341 1.854,342 3.124,343 2.757,344 4.958,345 2.702,346 1.768,347 2.237,348 0.549,349 5.131,350 1.62,351 2.895,352 2.653,353 4.736,354 2.515,355 1.585,356 2.011,357 0.171,358 4.552,359 1.436,360 2.861,361 2.513,362 4.589,363 2.438,364 1.463,365 1.847,366 0.114,367 4.082,368 1.393,369 2.828,370 2.408,371 4.401,372 2.384,373 1.409,374 1.809,376 3.467,377 1.357,378 2.599,379 2.068,380 3.805,381 2.256,382 1.304,383 1.527,385 3.023,386 1.228,387 2.5,388 1.899,389 3.6,390 1.998,391 1.031,392 1.5,393 2.61,394 0.983,395 2.414,396 1.619,397 3.521,398 1.984,399 1,400 1.317,401 2.136,402 0.982,403 2.184,404 1.331,405 3.269,406 1.655,407 0.716,408 1.026,409 1.79,410 0.647,411 17.4,412 0.47,413 1.267,414 0.034,415 43.5,416 1.176,417 18.5,418 0.5,419 25,420 0.676,421 38.792,422 1.048,423 41.1,424 0.685,425 40.614,426 1.098,427 8.419,428 0.228,429 9.072,430 0.245,431 0.195,432 0.029,433 0.362,434 0.817,435 1.262,436 0.713,437 0.897,438 0.721,439 0.849,440 0.608,441 1.296,442 0.939,443 1.164,444 0.456,445 0.934,446 0.92,447 1.159,448 0.985,449 1.075,450 0.81,451 1.115,452 1.147,453 0.861,454 0.959,455 0.862,456 1.197,457 0.872,458 1.049,459 1.083,460 0.804,461 0.997,462 1.147,463 0.913,464 0.927,465 1.096,466 0.955,467 1.042,468 0.945,469 0.973,470 1.261,471 0.828,472 1.16,473 0.916,474 1.277,475 0.974,476 1.016,477 1.207,478 1.239,479 1.322,480 1.078,481 1.093,482 9,483 0.286,484 5.111,485 3.66,486 2.321,487 2.15,488 1.286,489 1.023,490 0.735,491 0.49,492 19839,493 70961,494 1.985,495 38.3,497 8,498 2,499 2,500 5,502 6,504 1.785,505 1.798,506 3.659,507 2.377,511 115.103,512 1.918,513 4.506,514 5.302,515 5.382,516 5.382,517 5.382,518 3.129,519 4.939,520 5.18,521 3.867,522 2575.74,523 9.137,524 41783.9,527 354.413,528 1.698,529 5.099,530 0.225,531 0.008,532 0.09,533 0.062,534 0.04,535 0.035,536 0.02,537 0.017,538 0.014,539 0.011,540 0.522,541 0.17,542 0.75,543 1.287,544 203.106,545 -0.108,546 -0.072,547 0.026,548 0.084,549 -0.105,550 0.055,551 0.137,552 -0.142,553 0.045,554 -0.071,555 0.17,556 0.031,557 0.024,558 -0.101,559 -0.118,560 -0.123,561 -0.012,562 -0.189,563 -0.079,564 0.117,565 0.009,566 0.07,567 -0.128,568 0.079,569 0.053,570 -0.086,571 0.146,572 -0.019,573 0.016,574 0.027,575 -0.002,576 -0.049,577 -0.004,578 -0.044,579 -0.003,580 -0.015,581 -0.093,582 0.216,583 -0.145,584 0.084,585 -0.056,586 -0.069,587 -0.045,588 -0.205,589 -0.008,590 -0.138,591 -0.007,592 -0.049,593 2.996,594 6.127,595 0.514,596 43.88,597 1.034,598 1.13,599 0.667,600 0.445,601 0.683,602 3.714,603 4.094,604 4.369,605 4.595,606 4.812,607 4.97,608 5.124,609 5.226,610 5.366,611 5.434,612 7.894,613 0.666,614 547.65,615 3.714,616 5.293,617 6.159,618 7.066,619 7.958,620 8.871,621 9.776,622 10.695,623 11.608,624 12.532,625 10,628 1,629 2,630 1,631 2,633 6,634 1,636 1,637 2,638 1,639 11,640 1,641 1,642 60,643 17,645 40,646 63,647 22,648 8,651 5,652 4,653 5,655 2,656 1,658 1,659 15,660 7,661 1,662 6,663 4,665 1,666 7,670 23,671 12,672 5,673 15,674 2,675 6,676 1,680 0.75,681 7,683 1,685 1,686 2,688 1,689 1,690 1,691 2,693 1,694 1,698 2,700 3,701 2,702 2,703 37,704 1,705 2,706 2,707 1,708 1,709 2,710 1,711 1,713 1,715 11.7,717 2,718 4,720 1,721 20.583,722 11.167,723 7.958,724 3.2,725 1.963,726 1.245,727 0.917,728 8.107,729 9.97,730 3.961,731 4.519,732 4.995,733 5.435,734 5.778,735 5.982,736 6.273,737 6.481,738 6.78,739 6.945,740 0.889,741 59,742 13.889,743 6.323,744 8.245,745 24.929,746 20.57,747 2.745,748 101.583,749 211.88,750 161.511,751 92.117,752 197.165,753 63.497,754 98.014,755 409.045,756 92.117,757 17.65,758 24.14,759 68.975,760 244.916,761 55.157,762 23.542,763 228.293,764 211.88,765 190.131,766 197.165,767 63.497,768 141.253,769 267.792,771 82.543,772 86.146,773 21.441,774 63.497,775 211.88,776 289.282,777 161.511,778 211.88,779 89.688,780 76.846,781 18.011,782 266.248,783 211.88,784 289.282,785 161.511,786 0.6,787 0.35,788 0.172,789 0.094,790 28,791 15,792 0.143,793 9,794 1.105,795 4.51,796 361.6,797 0.105,798 19,799 186.75,800 2,801 27.349,802 10.968,803 5.758,804 287.383,805 10.501,806 4.004,808 1.033,809 0.177,810 1.809,811 136.275,812 662.673,813 51.5,814 49.611,816 3.717,817 -3.909,818 62.065,819 67.825,820 0.325,821 0.763,822 0.898,823 0.911,824 0.911,825 0.911,826 5.251,827 1.768,828 6.205,829 5.488,830 4.779,831 5.207,832 4.108,833 7.098,834 4.662,835 6.48,836 1.585,837 7.829,838 5.131,839 4.635,840 5.121,841 2.619,842 8.317,843 4.493,844 7.818,845 1.463,846 9.563,847 4.552,848 6.503,849 7.311,850 6.052,851 11.413,852 6.286,853 9.187,854 1.409,855 11.363,856 4.082,857 7.163,858 7.991,859 4.54,860 13.447,861 6.919,862 10.589,863 1.304,864 13.205,865 3.467,866 8.574,867 9.701,868 8.302,869 16.129,870 8.266,871 12.011,872 1.031,873 15.077,874 3.023,875 9.558,876 10.712,877 6.388,878 18.457,879 9.213,880 13.45,881 1,882 16.97,883 2.61,884 10.821,885 12.231,886 10.669,887 21.019,888 10.419,889 3.443,890 0.716,891 18.88,892 2.136,893 11.936,894 13.4,895 8.267,896 23.459,897 11.488,898 3.336,899 12.767,900 20.801,901 1.79,902 13.154,903 14.833,904 13.086,905 25.987,906 12.651,907 3.002,908 11.931,909 22.732,910 3.962,911 14.323,912 16.084,913 10.212,914 28.473,915 13.769,916 2.796,917 10.05,918 24.67,919 3.933,920 15.53,921 17.478,922 15.528,923 30.994,924 14.921,925 2.475,926 9.58,927 26.615,928 3.527,929 16.723,930 18.775,931 12.24,932 33.501,933 16.06,934 2.383,935 7.158,936 28.564,937 3.459,938 17.931,939 20.15,940 17.982,941 36.023,942 17.212,943 1.95,944 6.709,945 30.516,946 3.299,947 19.136,948 21.473,949 14.364,950 38.54,951 18.361,952 19319,953 36727,954 25.372,955 40.983,956 62.556,957 68.467,958 64.298,959 61.095,960 61.128,961 76.09,962 28.928,963 185.392,964 57.46,965 5.615,966 6.611,967 7.028,968 5.546,969 5.443,970 6.962,971 6.868,972 20.767,973 5.183,974 24.673,975 1.564,976 1.712,977 1.607,978 1.527,979 1.528,980 1.902,981 0.723,982 4.635,983 1.436,984 4.032,985 4.069,986 4.221,987 3.915,988 7.478,989 3.908,990 3.902,991 3.942,992 4.109,993 3.827,994 7.472,995 3.783,996 3.856,997 3.88,998 3.849,999 3.751,1000 7.433,1001 3.743,1002 3.719,1003 3.742,1004 3.691,1005 3.541,1006 7.423,1007 3.554,1008 3.561,1009 3.588,1010 3.549,1011 3.408,1012 6.352,1013 3.42,1014 3.358,1015 3.381,1016 3.419,1017 3.175,1018 6.35,1019 3.185,1020 3.218,1021 3.221,1022 3.345,1023 2.988,1024 5.164,1025 2.985,1026 3.036,1027 3.066,1028 3.03,1029 2.85,1030 4.869,1031 2.814,1032 0.115,1033 0.115,1034 0.181,1035 0.11,1036 0.086,1037 4.615,1038 0.099,1039 4.611,1040 0.086,1041 7.226,1042 0.319,1043 4.387,1044 0.081,1045 3.443,1046 3.962,1047 3.435,1048 12.767,1049 3.247,1050 1.937,1051 1.902,1052 2.041,1053 2.095,1054 1.322,1055 2.086,1056 1.828,1057 1.793,1058 1.902,1059 2.001,1060 1.109,1061 1.985,1062 1.675,1063 1.648,1064 1.876,1065 1.897,1066 1.032,1067 1.879,1068 1.571,1069 1.545,1070 1.674,1071 1.752,1072 0.89,1073 1.727,1074 1.444,1075 1.416,1076 1.55,1077 1.619,1078 0.686,1079 1.601,1080 1.304,1081 1.283,1082 1.417,1083 1.502,1084 0.519,1085 1.518,1086 1.063,1087 1.048,1088 1.336,1089 1.386,1090 0.469,1091 1.336,1092 1.013,1093 0.981,1094 1.267,1095 1.276,1096 0.333,1097 1.308,1098 4.394,1099 5.784,1100 2.398,1101 7.366,1102 4.595,1103 9.038,1104 6.555,1105 10.765,1106 2.502,1107 5.666,1108 19.138,1109 0.631,1110 2.557,1111 5.087,1112 1.322,1113 -1.684,1114 1.169,1115 -1.746,1117 39.984,1118 115.103,1119 270.374,1120 318.149,1121 322.904,1122 322.904,1123 322.904,1124 122.993,1125 8.007,1126 188.39,1127 241.93,1128 21,1129 13.041,1130 4.17,1131 3.644,1132 64.643,1133 176,1134 181,1135 0.179,1136 252.492,1137 454.75,1138 607.841,1139 32294,1140 26.905,1141 0.727,1142 0.577,1143 27.612,1144 21.337,1145 17.491,1146 0.437,1147 0.322,1148 10.896,1149 15.632,1150 10.473,1151 8.624,1152 18.399,1153 12.879,1154 16.9,1155 0.286,1156 0.181,1157 18.061,1158 10.693,1159 13.718,1160 0.176,1161 0.098,1162 15.039,1163 7.67,1164 10.61,1165 0.108,1166 0.056,1167 12.095,1168 5.49,1169 8.402,1170 0.069,1171 0.033,1172 9.951,1173 3.982,1174 0.282,1175 121.017,1176 0.199,1177 33.554,1178 0.492,1179 198,1180 717.611,1181 273.799,1182 716.181,1183 940.92,1184 660,1185 236,1186 646.504,1187 305.461,1188 666.704,1189 979.95,1190 622,1191 4.009} {0 CHEMBL617,1 1.88,2 10.654,3 0.489,4 0.239,5 95.818,6 9.44,7 0.179,8 3.87,9 3.942,10 3.695,11 3.454,12 5.099,13 3.422,14 4.385,15 4.498,16 4.072,17 3.823,18 5.735,19 3.755,20 4.565,21 4.694,22 4.049,23 3.885,24 5.817,25 3.815,26 4.649,27 4.793,28 4.177,29 3.862,30 5.95,31 3.839,32 4.686,33 4.826,34 4.177,35 3.778,36 6.314,37 3.77,38 4.548,39 4.707,40 3.918,41 3.72,42 5.913,43 3.644,44 4.417,45 4.569,46 3.966,47 3.658,48 5.922,49 3.585,50 4.341,51 4.494,52 3.706,53 3.494,54 5.959,55 3.424,56 0.203,57 0.613,58 6.141,59 4.297,60 26.694,61 4.064,62 0.594,63 1.006,64 18.591,65 7.787,66 67.682,67 7.606,68 0.756,69 1.143,70 23.052,71 8.903,72 97.778,73 8.248,74 0.755,75 1.179,76 25.981,77 9.291,78 105.172,79 8.841,80 1.243,81 1.125,82 26.161,83 9.133,84 204.687,85 8.574,86 0.962,87 1.027,88 26.306,89 8.766,90 129.234,91 8.084,92 0.743,93 0.942,94 25.88,95 8.246,96 114.63,97 7.616,98 0.824,99 0.796,100 17.917,101 6.938,102 154.425,103 6.792,104 43,105 40,106 0.331,107 0.719,108 0.886,109 0.903,110 0.903,111 0.903,112 3.304,113 1.035,114 -2.28,115 -2.31,116 -2.28,117 38.1,118 1,119 1,122 2,123 1,124 1,127 1,128 1,129 2,133 1,134 1,136 4,143 1,144 1,145 1,146 2,147 6,148 1,150 2,151 1,152 5,153 1,155 1,156 1,158 3,160 2,161 1,164 1,165 6,166 2,169 2,170 1,171 1,174 4,175 5,178 2,179 3,180 1,182 1,185 2,186 2,187 1,189 1,190 1,194 1,195 1,198 1,199 6,200 1,202 2,204 1,206 3,207 1,209 2,210 4,213 1,214 1,216 1,220 1,221 1,224 1,226 1,228 2,229 2,231 1006,232 17.052,233 17.052,234 17.052,235 17.052,236 17.052,237 15.534,238 18.845,239 10,240 17.624,241 13.812,242 13.812,243 13.812,244 13.812,245 13.812,246 11.38,247 19.255,248 4.744,249 14.717,250 3.512,251 1.305,252 0.351,253 0.256,254 0.256,255 0.256,256 3.975,258 1,259 1,260 579,261 4.062,262 51.628,263 79.308,264 77.88,266 106.595,267 1.911,268 48.268,269 1,270 1,271 1,272 1,273 1,274 0.83,275 1,276 0.98,277 59,278 277,279 4.609,280 4.612,281 7.225,282 4.383,283 3.44,284 3.933,285 3.435,286 12.761,287 3.241,288 4.089,289 3.809,290 6.378,291 3.775,292 2.793,293 3.511,294 2.455,295 9.601,296 2.732,297 3.961,298 3.657,299 5.504,300 3.554,301 2.609,302 3.303,303 2.013,304 7.425,305 2.469,306 3.551,307 3.616,308 5.188,309 3.199,310 2.238,311 2.718,312 1.956,313 6.033,314 2.123,315 3.5,316 3.56,317 4.996,318 3.075,319 2.106,320 2.697,321 1.437,322 5.569,323 2,324 3.252,325 2.999,326 4.848,327 2.92,328 1.955,329 2.324,330 1.059,331 5.043,332 1.868,333 2.858,334 2.629,335 4.625,336 2.5,337 1.572,338 1.83,339 0.642,340 4.584,341 1.414,342 2.594,343 2.559,344 4.578,345 2.322,346 1.373,347 1.618,348 0.34,349 4.095,350 1.289,351 2.463,352 1.995,353 3.596,354 2.077,355 1.117,356 1.412,357 0.155,358 2.504,359 1.055,360 2.118,361 1.752,362 3.369,363 1.678,364 0.757,365 0.927,366 0.026,367 1.855,368 0.669,369 2.05,370 1.385,371 3.115,372 1.499,373 0.618,374 0.878,376 1.372,377 0.521,378 1.786,379 1.205,380 3,381 1.463,382 0.577,383 0.651,385 1.356,386 0.507,387 0.972,388 0.669,389 2.797,390 0.703,391 -0.211,392 -0.225,393 -0.576,394 -0.187,395 0.912,396 0.618,397 2.478,398 0.559,399 -0.398,400 -0.439,401 -1.063,402 -0.37,403 0.826,404 0.539,405 2.324,406 0.485,407 -0.527,408 -0.673,409 -1.446,410 -0.51,411 12.467,412 0.479,413 0.792,414 0.03,415 28.5,416 1.096,417 11.5,418 0.442,419 17,420 0.654,421 24.801,422 0.954,423 28.933,424 0.689,425 21.905,426 0.842,427 5.454,428 0.21,429 6.926,430 0.266,431 0.174,433 0.393,434 0.756,435 1.179,436 0.695,437 0.88,438 0.609,439 0.852,440 0.602,441 1.176,442 1.057,443 1.116,444 0.474,445 0.981,446 1.044,447 1.052,448 1.211,449 1.093,450 1.025,451 1.1,452 1.067,453 1.166,454 0.919,455 1.119,456 1.064,457 0.997,458 1.081,459 1.026,460 0.812,461 0.913,462 1.201,463 0.931,464 1.202,465 0.863,466 1.156,467 0.932,468 1.32,469 0.961,470 0.904,471 0.974,472 0.993,473 1.036,474 0.889,475 0.955,476 1.075,477 0.952,478 0.917,479 0.861,480 1.082,481 1.013,482 5.5,483 0.133,484 2.667,485 2.847,486 1.839,487 1.285,488 0.696,489 0.535,490 0.232,491 0.151,492 7589,493 29501,494 1.992,495 38.1,497 7,498 2,500 2,501 5,504 1.692,505 1.814,506 3.361,507 0.403,509 1,511 78.968,512 1.88,513 4.087,514 5.041,515 5.136,516 5.136,517 5.136,518 2.936,519 3.825,520 4.664,521 3.565,522 1158.64,523 8.094,524 14488.9,526 1,527 226.477,528 1.549,529 4.601,530 0.196,531 0.009,532 0.07,533 0.077,534 0.046,535 0.034,536 0.023,537 0.018,538 0.01,539 0.009,540 0.492,541 0.33,542 1,543 1.315,544 127.399,545 -0.105,546 -0.066,547 0.034,548 0.066,549 -0.051,550 0.043,551 0.155,552 -0.066,553 -0.038,554 -0.031,555 0.143,556 -0.019,557 -0.138,558 0.011,559 -0.238,560 -0.081,561 -0.153,562 -0.164,563 -0.104,564 -0.163,565 0.026,566 -0.163,567 -0.118,568 -0.048,569 0.132,570 -0.09,571 0.097,572 -0.025,573 0.084,574 -0.016,575 -0.117,576 0.121,577 -0.116,578 0.065,579 -0.18,580 0.003,581 0.061,582 0.041,583 0.079,584 0.007,585 0.12,586 0.032,587 0.034,588 -0.045,589 -0.005,590 0.049,591 0.139,592 -0.053,593 2.922,594 5.428,595 0.5,596 27.053,597 1.036,598 1.119,599 1.046,600 1.093,601 0.699,602 3.367,603 3.714,604 3.989,605 4.277,606 4.454,607 4.575,608 4.727,609 4.736,610 4.754,611 4.736,612 6.378,613 0.676,614 396.48,615 3.367,616 4.92,617 5.778,618 6.683,619 7.575,620 8.492,621 9.402,622 10.327,623 11.248,624 12.178,625 4.8,629 2,633 3,636 1,637 1,639 5,642 42,643 10,645 28,646 44,647 16,648 4,651 3,652 3,653 4,655 1,656 1,658 2,659 10,660 6,662 5,663 4,666 6,668 1,670 16,671 8,672 2,673 10,674 2,675 2,680 0.667,681 6,685 1,686 1,688 1,689 1,690 1,691 1,692 1,693 1,694 1,698 1,700 2,701 2,702 1,703 26,705 1,706 3,707 1,708 1,709 2,710 1,714 1,715 14.3,717 1,718 4,720 1,721 14.333,722 7.733,723 5.694,724 2.265,725 1.189,726 1.166,727 0.92,728 5.923,729 8.345,730 3.597,731 4.099,732 4.493,733 4.939,734 5.12,735 5.262,736 5.561,737 5.569,738 5.682,739 5.8,740 1,741 37,742 9.754,743 4.372,744 8.288,745 17.703,746 14.666,747 2.788,748 72.5,749 164.795,750 131.762,751 21.135,752 154.263,753 63.497,754 68.265,755 319.058,756 21.135,757 8.825,758 29.162,759 26.602,760 163.53,761 14.185,762 24.901,763 204.75,764 164.795,765 89.4,766 154.263,767 63.497,768 164.795,769 154.263,771 37.987,772 48.656,773 2.757,774 63.497,775 164.795,776 175.398,777 131.762,778 164.795,779 96.335,780 38.551,781 18.011,782 154.263,783 164.795,784 175.398,785 131.762,786 0.585,787 0.331,788 0.185,789 0.1,790 19,791 10,792 0.159,793 7,794 1.154,795 3.739,796 214.374,797 0.154,798 13,799 122.211,800 2,801 19.235,802 8.006,803 4.091,804 175.398,805 5.542,808 1.452,809 0.886,811 60.694,812 471.955,813 35.5,814 47.111,817 -2.33,818 43.505,819 46.999,820 0.349,821 0.758,822 0.935,823 0.953,824 0.953,825 0.953,826 4.869,827 1.373,828 5.79,829 4.584,830 4.394,831 4.783,832 4.012,833 6.653,834 4.279,835 6.063,836 1.117,837 7.381,838 4.095,839 4.111,840 4.649,841 2.87,842 7.692,843 4.001,844 7.379,845 0.757,846 9.077,847 2.504,848 6.043,849 6.801,850 5.939,851 10.895,852 5.825,853 8.724,854 0.618,855 10.839,856 1.855,857 6.594,858 7.467,859 4.776,860 12.848,861 6.361,862 10.104,863 0.577,864 12.647,865 1.372,866 8.035,867 9.115,868 8.216,869 15.599,870 7.717,871 11.506,872 -0.211,873 14.488,874 1.356,875 8.964,876 10.132,877 6.56,878 17.915,879 8.606,880 12.928,881 -0.398,882 16.357,883 -0.576,884 10.24,885 11.592,886 10.614,887 20.523,888 9.811,889 3.44,890 -0.527,891 18.246,892 -1.063,893 11.336,894 12.776,895 8.338,896 22.977,897 10.854,898 2.793,899 12.761,900 20.152,901 -1.446,902 12.564,903 14.162,904 13.054,905 25.539,906 12.016,907 2.609,908 9.601,909 22.071,910 3.933,911 13.733,912 15.426,913 10.163,914 28.047,915 13.125,916 2.238,917 7.425,918 24.001,919 3.511,920 14.952,921 16.785,922 15.51,923 30.596,924 14.28,925 2.106,926 6.033,927 25.939,928 3.303,929 16.154,930 18.091,931 12.085,932 33.125,933 15.419,934 1.955,935 5.569,936 27.884,937 2.718,938 17.375,939 19.441,940 17.972,941 35.67,942 16.576,943 1.572,944 5.043,945 29.834,946 2.697,947 18.592,948 20.769,949 14.151,950 38.209,951 17.73,952 7551,953 14981,954 17.918,955 29.364,956 43.234,957 46.85,958 44.27,959 42.176,960 42.311,961 51.604,962 27.037,963 124.396,964 39.776,965 5.609,966 6.362,967 6.84,968 5.542,969 5.44,970 6.58,971 6.869,972 20.761,973 5.148,974 15.89,975 1.544,976 1.673,977 1.581,978 1.506,979 1.511,980 1.843,981 0.966,982 4.443,983 1.421,984 3.996,985 4.021,986 4.222,987 3.932,988 7.475,989 3.88,990 3.866,991 3.875,992 4.099,993 3.856,994 7.435,995 3.811,996 3.636,997 3.658,998 3.579,999 3.442,1000 7.43,1001 3.464,1002 3.493,1003 3.515,1004 3.46,1005 3.255,1006 7.423,1007 3.282,1008 3.339,1009 3.361,1010 3.392,1011 3.145,1012 6.351,1013 3.16,1014 3.199,1015 3.202,1016 3.271,1017 2.986,1018 4.663,1019 2.968,1020 2.91,1021 2.974,1022 2.948,1023 2.725,1024 4.518,1025 2.687,1026 2.705,1027 2.789,1028 2.682,1029 2.415,1030 4.258,1031 2.442,1032 0.165,1033 0.165,1034 0.258,1035 0.157,1036 0.123,1037 4.609,1038 0.14,1039 4.612,1040 0.123,1041 7.225,1042 0.456,1043 4.383,1044 0.116,1045 3.44,1046 3.933,1047 3.435,1048 12.761,1049 3.241,1050 1.887,1051 1.864,1052 1.937,1053 2.051,1054 1.306,1055 2.034,1056 1.642,1057 1.619,1058 1.778,1059 1.816,1060 1.016,1061 1.803,1062 1.512,1063 1.483,1064 1.707,1065 1.722,1066 0.935,1067 1.715,1068 1.416,1069 1.392,1070 1.626,1071 1.605,1072 0.695,1073 1.608,1074 1.373,1075 1.342,1076 1.513,1077 1.5,1078 0.65,1079 1.537,1080 1.038,1081 1.035,1082 1.22,1083 1.376,1084 0.487,1085 1.323,1086 1.006,1087 0.999,1088 1.168,1089 1.181,1090 0.253,1091 1.22,1092 0.868,1093 0.808,1094 1.025,1095 1.128,1096 0.129,1097 1.162,1098 4.043,1099 5.416,1100 2.398,1101 6.987,1102 4.443,1103 8.669,1104 6.26,1105 10.42,1106 1.23,1108 9.466,1109 0.314,1110 2.683,1111 4.875,1112 1.336,1113 -1.223,1114 1.158,1117 28.393,1118 78.968,1119 171.669,1120 211.722,1121 215.722,1122 215.722,1123 215.722,1124 76.564,1125 7.156,1126 113.01,1127 166.55,1128 15,1129 12.682,1130 3.459,1131 3.087,1132 44.314,1133 99,1134 92,1135 0.226,1136 181.404,1137 330.66,1138 434.385,1139 10977,1140 18.845,1141 0.725,1142 0.592,1143 19.552,1144 15.393,1145 12.38,1146 0.442,1147 0.345,1148 7.756,1149 10.804,1150 7.407,1151 6.038,1152 13.288,1153 9.661,1154 11.621,1155 0.291,1156 0.197,1157 12.755,1158 7.886,1159 8.956,1160 0.169,1161 0.116,1162 10.295,1163 6.147,1164 7.688,1165 0.108,1166 0.067,1167 9.239,1168 4.735,1169 5.914,1170 0.07,1171 0.038,1172 7.232,1173 3.193,1174 0.352,1175 88.065,1176 0.236,1177 25.16,1178 0.626,1179 136,1180 526.526,1181 200.98,1182 526.937,1183 680.51,1184 488,1185 161,1186 434.99,1187 217.705,1188 455.468,1189 671.72,1190 426,1191 4.357} {0 CHEMBL702,1 1.792,2 12.278,3 0.212,4 0.045,5 126.427,6 8.216,7 0.154,8 4.256,9 4.365,10 3.915,11 3.747,12 5.437,13 3.741,14 4.823,15 4.985,16 4.38,17 4.184,18 6.046,19 4.143,20 5.129,21 5.298,22 4.483,23 4.38,24 6.396,25 4.321,26 5.26,27 5.447,28 4.541,29 4.331,30 6.627,31 4.321,32 5.239,33 5.426,34 4.397,35 4.212,36 6.805,37 4.197,38 5.078,39 5.29,40 4.256,41 4.149,42 6.345,43 4.125,44 4.996,45 5.158,46 4.366,47 4.199,48 6.406,49 4.188,50 5.08,51 5.243,52 4.415,53 4.25,54 6.604,55 4.214,56 0.21,57 0.972,58 11.882,59 5.673,60 26.177,61 6.797,62 0.75,63 1.593,64 27.119,65 9.762,66 74.427,67 12.344,68 1.11,69 1.967,70 43.587,71 14.171,72 142.185,73 17.034,74 1.284,75 1.963,76 46.733,77 13.715,78 199.296,79 17.165,80 1.993,81 1.791,82 46.57,83 12.474,84 332.429,85 15.623,86 1.282,87 1.643,88 39.92,89 10.706,90 182.117,91 13.973,92 0.977,93 1.626,94 32.789,95 10.939,96 146.759,97 13.077,98 1.477,99 1.722,100 38.986,101 12.077,102 237.645,103 14.459,104 105,105 59,106 0.288,107 0.6,108 0.775,109 0.86,110 0.867,111 0.867,112 3.616,113 0.95,114 -1.62,115 -1.69,116 -1.72,117 36.5,118 3,122 3,123 3,124 1,125 1,129 5,130 1,136 5,137 1,143 1,144 1,145 6,146 4,147 2,148 1,150 4,151 1,152 9,155 5,156 3,158 4,159 1,160 4,161 3,162 3,164 1,165 9,166 1,168 1,169 7,174 7,175 11,178 5,179 5,180 1,186 8,189 3,190 1,191 2,194 1,198 1,199 13,200 1,202 1,204 1,206 2,209 7,210 12,213 3,214 2,215 1,216 4,217 1,221 8,224 1,225 1,226 1,228 6,229 2,231 2606,232 23.361,233 23.361,234 23.361,235 23.361,236 23.361,237 21.888,238 28.602,239 13.121,240 23.875,241 19.074,242 19.074,243 19.074,244 19.074,245 19.074,246 16.587,247 29.921,248 6.037,249 19.85,250 4.185,251 2.237,252 1.149,253 0.619,254 0.576,255 0.576,256 4.295,260 936,261 4.796,262 80.079,263 100.947,264 273.722,265 144.69,267 1.849,268 74.417,269 0.5,270 0.67,271 0.67,272 0.8,273 1,274 0.5,275 0.5,276 0.66,277 81.5,278 442,279 4.689,280 4.952,281 7.645,282 4.576,283 3.648,284 3.774,285 3.152,286 14.063,287 3.38,288 4.35,289 4.031,290 6.824,291 4.119,292 3.148,293 3.648,294 2.377,295 11.042,296 3.051,297 4.214,298 3.964,299 6.672,300 4.018,301 3.046,302 3.58,303 2.09,304 10.554,305 2.962,306 4.075,307 3.796,308 6.45,309 3.9,310 2.92,311 3.209,312 1.971,313 9.93,314 2.842,315 3.739,316 3.714,317 5.924,318 3.459,319 2.502,320 2.962,321 1.721,322 8.074,323 2.385,324 3.554,325 3.54,326 5.713,327 3.206,328 2.243,329 2.792,330 1.2,331 7.256,332 2.157,333 3.472,334 3.173,335 5.151,336 3.124,337 2.127,338 2.581,339 1.062,340 5.961,341 2.082,342 3.127,343 2.988,344 4.969,345 2.845,346 1.849,347 2.156,348 0.713,349 5.242,350 1.817,351 2.915,352 2.768,353 4.888,354 2.551,355 1.578,356 2.039,357 0.593,358 4.568,359 1.528,360 2.747,361 2.307,362 4.773,363 2.405,364 1.453,365 1.698,366 0.293,367 4.355,368 1.346,369 2.645,370 2.225,371 4.258,372 2.345,373 1.353,374 1.588,375 0.155,376 3.639,377 1.33,378 2.5,379 1.876,380 3.884,381 2.265,382 1.286,383 1.5,384 0.103,385 3.066,386 1.242,387 2.497,388 1.829,389 3.726,390 2,391 1,392 1.451,393 2.136,394 1,395 2.081,396 1.781,397 3.391,398 1.711,399 0.731,400 0.858,401 1.917,402 0.707,403 1.987,404 1.182,405 3.247,406 1.683,407 0.664,408 0.787,409 1.215,410 0.665,411 16.667,412 0.463,413 1.285,414 0.036,415 39.5,416 1.097,417 15,418 0.417,419 24.5,420 0.681,421 39.672,422 1.102,423 40.933,424 0.65,425 38.7,426 1.075,427 7.579,428 0.211,429 9.395,430 0.261,431 0.23,432 0.03,433 0.402,434 0.713,435 1.509,436 0.72,437 1.095,438 0.58,439 0.984,440 0.508,441 1.143,442 0.846,443 1.005,444 0.479,445 0.916,446 0.766,447 1.132,448 1.277,449 1.321,450 0.807,451 1.121,452 1.16,453 1.192,454 0.911,455 1.115,456 1.158,457 1.013,458 1.286,459 0.932,460 1.012,461 0.861,462 1.328,463 0.968,464 1.253,465 0.795,466 0.928,467 0.705,468 1.25,469 0.77,470 1.19,471 1.119,472 0.949,473 0.979,474 1.154,475 0.948,476 1.049,477 0.957,478 1.08,479 1.006,480 1.119,481 1.014,482 8.5,483 0.399,484 5.778,485 4.91,486 3.248,487 1.476,488 1.087,489 0.849,490 0.71,491 0.604,492 17678,493 58179,494 1.969,495 42.9,497 14,498 1,500 3,502 9,504 1.779,505 1.763,506 3.556,507 0.911,511 112.884,512 1.792,513 3.74,514 4.828,515 5.358,516 5.402,517 5.402,518 3.063,519 4.607,520 5.144,521 3.743,522 2358.39,523 9.07,524 36961.2,527 376.569,528 1.709,529 5.047,530 0.218,531 0.009,532 0.101,533 0.078,534 0.052,535 0.027,536 0.021,537 0.015,538 0.013,539 0.012,540 0.546,541 0.33,542 0.75,543 0.889,544 194.539,545 -0.088,546 -0.235,547 0.04,548 -0.016,549 -0.044,550 0.006,551 0.188,552 0.068,553 0.132,554 0.095,555 0.102,556 0.074,557 0.077,558 0.002,559 -0.146,560 -0.146,561 -0.002,562 -0.112,563 -0.096,564 -0.203,565 0.049,566 -0.16,567 -0.065,568 -0.056,569 0.017,570 -0.002,571 -0.064,572 0.007,573 0.031,574 -0.062,575 -0.181,576 0.182,577 0.012,578 0.183,579 -0.172,580 0.168,581 -0.151,582 -0.062,583 -0.028,584 0.006,585 -0.069,586 0.004,587 0.062,588 0.087,589 -0.072,590 0.018,591 0.062,592 -0.063,593 2.787,594 6.319,595 0.528,596 35.944,597 1.025,598 1.134,599 0.391,600 0.153,601 0.654,602 3.689,603 4.094,604 4.419,605 4.7,606 4.883,607 4.99,608 5.043,609 5.063,610 5.159,611 5.278,612 7.373,613 0.636,614 517.62,615 3.689,616 5.283,617 6.172,618 7.101,619 8.011,620 8.947,621 9.868,622 10.808,623 11.737,624 12.68,625 7.9,629 5,633 5,637 1,639 6,642 63,643 12,644 1,645 39,646 66,647 23,648 6,649 1,650 5,651 2,652 4,653 5,654 1,655 3,656 2,657 1,658 3,659 12,660 11,661 1,662 6,663 6,666 6,670 27,671 12,672 3,673 13,674 1,675 5,678 1,680 0.75,681 7,685 1,686 2,687 1,689 1,690 2,691 1,698 1,700 3,701 1,702 3,703 36,705 1,706 3,707 2,709 4,710 3,711 1,715 11.1,717 1,718 6,721 20.417,722 11.967,723 7.792,724 3.774,725 0.862,726 1.11,727 0.905,728 7.375,729 8.684,730 3.892,731 4.388,732 4.81,733 5.194,734 5.506,735 5.535,736 5.755,737 5.88,738 5.952,739 6.167,740 1,741 63,742 13.699,743 6.401,744 8.266,745 24.688,746 21.008,747 2.766,748 99.583,749 282.506,750 139.583,751 45.394,752 193.553,753 32.22,754 107.364,755 476.059,756 45.394,757 26.476,758 51.712,759 47.381,760 213.281,761 3.186,762 16.047,763 302.955,764 282.506,765 152.758,766 193.553,767 32.22,768 176.567,769 299.493,771 78.187,772 74.571,774 32.22,775 282.506,776 238.947,777 139.583,778 282.506,779 65.727,780 83.23,781 36.022,782 193.553,783 282.506,784 238.947,785 139.583,786 0.602,787 0.37,788 0.201,789 0.104,790 29,791 16,792 0.091,793 6,794 1.105,795 4.333,796 356.587,797 0.105,798 19,799 180.117,800 1,801 26.453,802 10.036,803 4.751,804 238.947,805 8.271,809 0.403,811 78.705,812 661.037,813 48,814 75.465,817 -5.026,818 64.596,819 71.445,820 0.3,821 0.626,822 0.808,823 0.896,824 0.904,825 0.904,826 5.212,827 1.849,828 6.232,829 5.961,830 4.779,831 5.075,832 4.015,833 7.171,834 4.7,835 6.422,836 1.578,837 7.885,838 5.242,839 4.691,840 5.027,841 3.083,842 8.437,843 4.567,844 7.758,845 1.453,846 9.645,847 4.568,848 6.544,849 7.068,850 5.708,851 11.586,852 6.365,853 9.123,854 1.353,855 11.468,856 4.355,857 7.252,858 7.764,859 4.883,860 13.669,861 7.015,862 10.521,863 1.286,864 13.331,865 3.639,866 8.664,867 9.358,868 7.767,869 16.415,870 8.368,871 11.941,872 1,873 15.222,874 3.066,875 9.693,876 10.356,877 6.568,878 18.819,879 9.329,880 13.378,881 0.731,882 17.135,883 2.136,884 10.974,885 11.796,886 9.963,887 21.458,888 10.546,889 3.648,890 0.664,891 19.065,892 1.917,893 12.134,894 12.928,895 8.25,896 23.993,897 11.63,898 3.148,899 14.063,900 21.009,901 1.215,902 13.384,903 14.307,904 12.214,905 26.612,906 12.809,907 3.046,908 11.042,909 22.964,910 3.774,911 14.599,912 15.506,913 9.977,914 29.203,915 13.945,916 2.92,917 10.554,918 24.929,919 3.648,920 15.849,921 16.855,922 14.488,923 31.824,924 15.117,925 2.502,926 9.93,927 26.902,928 3.58,929 17.093,930 18.093,931 11.785,932 34.44,933 16.278,934 2.243,935 8.074,936 28.882,937 3.209,938 18.35,939 19.427,940 16.773,941 37.069,942 17.454,943 2.127,944 7.256,945 30.869,946 2.962,947 19.609,948 20.688,949 13.709,950 39.698,951 18.629,952 17240,953 31420,954 24.391,955 41.233,956 61.716,957 66.532,958 64.425,959 60.251,960 60.075,961 70.442,962 30.858,963 188.573,964 57.93,965 5.689,966 6.952,967 7.447,968 5.707,969 5.648,970 6.774,971 6.302,972 22.063,973 5.38,974 25.383,975 1.582,976 1.706,977 1.652,978 1.545,979 1.54,980 1.806,981 0.791,982 4.835,983 1.485,984 4.026,985 4.058,986 4.147,987 3.917,988 7.501,989 3.905,990 3.926,991 3.959,992 3.894,993 3.847,994 7.474,995 3.832,996 3.856,997 3.898,998 3.799,999 3.636,1000 7.434,1001 3.671,1002 3.611,1003 3.656,1004 3.555,1005 3.429,1006 7.426,1007 3.443,1008 3.506,1009 3.566,1010 3.422,1011 3.289,1012 7.422,1013 3.308,1014 3.386,1015 3.445,1016 3.312,1017 3.187,1018 7.351,1019 3.189,1020 3.28,1021 3.292,1022 3.266,1023 2.998,1024 6.351,1025 3.032,1026 3.174,1027 3.189,1028 3.107,1029 2.933,1030 4.751,1031 2.958,1032 0.12,1033 0.127,1034 0.196,1035 0.117,1036 0.094,1037 4.689,1038 0.097,1039 4.952,1040 0.081,1041 7.645,1042 0.361,1043 4.576,1044 0.087,1045 3.648,1046 3.774,1047 3.152,1048 14.063,1049 3.38,1050 1.924,1051 1.896,1052 2.04,1053 2.051,1054 1.223,1055 2.039,1056 1.769,1057 1.731,1058 1.932,1059 1.997,1060 1.191,1061 1.974,1062 1.754,1063 1.704,1064 1.904,1065 1.961,1066 1.18,1067 1.946,1068 1.678,1069 1.648,1070 1.811,1071 1.813,1072 1.139,1073 1.843,1074 1.462,1075 1.404,1076 1.726,1077 1.714,1078 0.918,1079 1.713,1080 1.362,1081 1.302,1082 1.551,1083 1.596,1084 0.699,1085 1.597,1086 1.12,1087 1.093,1088 1.417,1089 1.458,1090 0.469,1091 1.413,1092 1.07,1093 1.044,1094 1.327,1095 1.344,1096 0.457,1097 1.315,1098 4.369,1099 5.778,1100 2.398,1101 7.387,1102 5.043,1103 9.086,1104 7.413,1105 10.835,1106 5.178,1108 9.588,1109 0.497,1110 5.156,1112 1.282,1113 -3.818,1114 3.346,1115 -0.758,1117 40.092,1118 112.884,1119 235.619,1120 304.165,1121 337.549,1122 340.304,1123 340.304,1124 140.484,1125 7.822,1126 156.43,1127 181.73,1128 21,1129 13.176,1130 3.7,1131 3.322,1132 61.85,1133 154,1134 176,1135 0.188,1136 248.55,1137 457.4,1138 598.223,1139 24697,1140 26.361,1141 0.732,1142 0.577,1143 26.715,1144 20.781,1145 16.973,1146 0.435,1147 0.317,1148 11.333,1149 15.651,1150 10.981,1151 9,1152 17.354,1153 12.349,1154 16.342,1155 0.277,1156 0.186,1157 17.136,1158 10.99,1159 13.772,1160 0.168,1161 0.099,1162 14.559,1163 8.143,1164 11.766,1165 0.108,1166 0.057,1167 12.803,1168 6.25,1169 8.808,1170 0.067,1171 0.033,1172 9.803,1173 4.282,1174 0.293,1175 112.119,1176 0.202,1177 32.506,1178 0.524,1179 196,1180 685.024,1181 253.536,1182 659.566,1183 862.07,1184 608,1185 239,1186 588.051,1187 293.965,1188 597.298,1189 892.59,1190 561,1191 4.143} {0 CHEMBL996,1 1.939,2 10.571,3 0.298,4 0.089,5 100.714,6 9.5,7 0.167,8 3.951,9 4.028,10 3.765,11 3.474,12 5.219,13 3.464,14 4.461,15 4.566,16 4.164,17 3.848,18 5.873,19 3.807,20 4.627,21 4.732,22 4.229,23 3.952,24 5.937,25 3.916,26 4.796,27 4.936,28 4.354,29 3.994,30 6.139,31 3.987,32 4.877,33 5.012,34 4.324,35 3.936,36 6.466,37 3.939,38 4.742,39 4.891,40 4.168,41 3.867,42 6.173,43 3.828,44 4.666,45 4.826,46 4.188,47 3.832,48 6.194,49 3.78,50 4.579,51 4.726,52 3.865,53 3.696,54 6.17,55 3.62,56 0.287,57 0.68,58 6.64,59 4.443,60 35.292,61 4.066,62 0.808,63 1.055,64 20.03,65 7.969,66 88.575,67 7.626,68 0.909,69 1.209,70 22.026,71 9.005,72 103.998,73 8.286,74 1.016,75 1.349,76 28.362,77 10.043,78 126.853,79 9.671,80 1.609,81 1.313,82 33.967,83 10.681,84 241.453,85 9.621,86 1.318,87 1.202,88 29.201,89 9.521,90 166.728,91 9.151,92 1.136,93 1.132,94 30.707,95 9.727,96 157.332,97 9.557,98 1.142,99 0.991,100 24.804,101 8.679,102 197.362,103 8.165,104 61,105 44,106 0.336,107 0.741,108 0.888,109 0.903,110 0.903,111 0.903,112 3.375,113 0.994,114 -1.21,115 -1.3,116 -1.37,117 35.6,119 1,121 1,122 2,124 1,126 1,127 1,128 1,129 2,133 1,134 1,136 3,137 1,139 1,140 1,141 1,143 1,144 1,145 1,146 2,147 4,148 1,149 2,150 5,151 1,152 5,153 1,155 3,156 2,158 3,160 2,161 1,164 2,165 7,166 2,169 3,171 1,172 1,174 4,175 6,176 1,178 2,179 3,180 1,182 1,185 3,186 3,187 1,188 1,189 3,190 1,191 1,192 1,196 1,197 1,198 2,199 6,200 1,201 1,202 3,203 1,205 1,206 3,207 1,209 2,210 3,212 1,213 2,214 1,216 1,220 2,221 1,223 1,224 2,225 1,227 1,228 2,229 2,231 1230,232 18.369,233 18.369,234 18.369,235 18.369,236 18.369,237 16.865,238 20.398,239 10.535,240 19.13,241 14.664,242 14.664,243 14.664,244 14.664,245 14.664,246 12.257,247 20.703,248 4.838,249 15.788,250 3.553,251 1.216,252 0.372,253 0.283,254 0.283,255 0.283,256 4.044,258 1,259 1,260 615,261 4.472,262 55.723,263 87.569,264 84.221,266 115.52,267 1.857,268 54.713,269 1,270 0.83,271 1,272 1,273 1,274 0.83,275 0.5,276 0.88,277 64.5,278 296,279 4.87,280 4.756,281 8.131,282 4.724,283 3.792,284 4.065,285 3.435,286 15.909,287 3.53,288 4.29,289 4.015,290 6.752,291 3.941,292 2.974,293 3.62,294 2.192,295 10.874,296 2.87,297 3.97,298 3.658,299 5.64,300 3.56,301 2.616,302 3.5,303 2.173,304 7.464,305 2.474,306 3.555,307 3.592,308 5.461,309 3.191,310 2.254,311 2.72,312 1.977,313 6.809,314 2.084,315 3.501,316 3.566,317 5.373,318 3.08,319 2.116,320 2.697,321 1.437,322 5.65,323 2.002,324 3.252,325 3.025,326 4.94,327 2.915,328 1.955,329 2.324,330 1.125,331 5.171,332 1.858,333 3.007,334 2.761,335 4.783,336 2.721,337 1.785,338 2.013,339 1.005,340 5.074,341 1.651,342 2.799,343 2.613,344 4.59,345 2.492,346 1.572,347 1.779,348 0.567,349 4.589,350 1.398,351 2.566,352 2.558,353 3.903,354 2.093,355 1.139,356 1.575,357 0.295,358 2.515,359 1.07,360 2.213,361 1.852,362 3.492,363 1.802,364 0.864,365 1.045,366 0.142,367 2.141,368 0.778,369 2.118,370 1.385,371 3.31,372 1.527,373 0.636,374 0.927,375 0.022,376 1.426,377 0.554,378 1.796,379 1.211,380 3.166,381 1.464,382 0.618,383 0.686,385 1.372,386 0.507,387 1.421,388 1.193,389 3.116,390 1.213,391 0.363,392 0.377,393 0.547,394 0.305,395 0.972,396 0.667,397 3,398 0.705,399 -0.208,400 -0.222,401 -0.583,402 -0.185,403 0.912,404 0.618,405 2.581,406 0.559,407 -0.387,408 -0.421,409 -1.008,410 -0.354,411 13.2,412 0.471,413 0.875,414 0.031,415 30.25,416 1.08,417 11.5,418 0.411,419 18.75,420 0.67,421 27.868,422 0.995,423 31.8,424 0.707,425 26.022,426 0.929,427 6.022,428 0.215,429 7.275,430 0.26,431 0.194,432 0.038,433 0.333,434 0.85,435 1.213,436 0.707,437 0.899,438 0.684,439 0.842,440 0.697,441 1.053,442 1.038,443 1.046,444 0.476,445 0.896,446 0.943,447 1.124,448 1.107,449 1.139,450 0.937,451 1.1,452 1.011,453 1.173,454 0.917,455 1.127,456 1.01,457 1.003,458 1.242,459 1.039,460 1.038,461 1.011,462 1.274,463 0.977,464 1.074,465 0.913,466 1.036,467 0.963,468 1.29,469 1.006,470 0.863,471 0.933,472 0.853,473 0.93,474 0.788,475 0.912,476 1.172,477 1.016,478 1.225,479 1.054,480 1.154,481 1.183,482 7,483 0.133,484 3.667,485 3.785,486 2.311,487 1.653,488 0.94,489 0.607,490 0.313,491 0.191,492 8615,493 35341,494 1.964,495 37.8,497 9,498 2,500 4,501 2,504 1.715,505 1.778,506 3.34,507 1.839,509 1,511 87.24,512 1.939,513 4.276,514 5.12,515 5.208,516 5.208,517 5.208,518 2.937,519 4.209,520 4.77,521 3.536,522 1336.65,523 8.327,524 17245.1,526 1,527 247.133,528 1.728,529 4.694,530 0.233,531 0.008,532 0.087,533 0.086,534 0.048,535 0.037,536 0.025,537 0.016,538 0.011,539 0.01,540 0.561,541 0.17,542 0.88,543 1.36,544 139.187,545 -0.157,546 -0.039,547 0.023,548 0.074,549 -0.095,550 0.061,551 0.159,552 0.068,553 -0.018,554 0.067,555 0.168,556 0.066,557 -0.043,558 -0.032,559 -0.168,560 -0.1,561 -0.104,562 -0.168,563 -0.085,564 -0.144,565 0.024,566 -0.155,567 -0.09,568 -0.052,569 -0.052,570 -0.096,571 -0.055,572 -0.06,573 -0.007,574 -0.053,575 -0.013,576 0.059,577 -0.058,578 -0.002,579 -0.15,580 -0.055,581 0.119,582 0.033,583 0.163,584 0.065,585 0.168,586 0.084,587 -0.093,588 -0.08,589 -0.225,590 -0.065,591 0.034,592 -0.21,593 3.017,594 5.831,595 0.464,596 29.066,597 1.043,598 1.127,599 -0.018,601 0.685,602 3.434,603 3.807,604 4.127,605 4.431,606 4.615,607 4.771,608 4.913,609 4.905,610 4.927,611 4.852,612 6.296,613 0.67,614 427.5,615 3.434,616 5.004,617 5.883,618 6.812,619 7.73,620 8.674,621 9.611,622 10.566,623 11.515,624 12.477,625 6.7,629 3,633 3,636 1,637 1,639 5,642 45,643 10,645 30,646 47,647 16,648 4,651 3,652 3,653 4,656 1,658 2,659 10,660 6,662 5,663 4,666 6,668 1,670 17,671 10,672 4,673 12,674 2,675 3,680 0.667,681 7,685 1,686 1,688 1,689 1,690 1,691 1,693 1,694 1,697 1,698 1,699 1,700 2,701 2,702 1,703 28,704 1,705 1,706 3,707 1,708 2,709 1,710 1,711 1,714 1,715 15.6,717 1,718 4,719 1,720 1,721 15.75,722 8.15,723 6.222,724 2.238,725 1.141,726 1.157,727 0.911,728 6.336,729 8.408,730 3.651,731 4.163,732 4.589,733 5.034,734 5.228,735 5.416,736 5.703,737 5.722,738 5.859,739 5.912,740 1,741 44,742 10.519,743 4.778,744 8.354,745 18.766,746 15.426,747 2.854,748 79.917,749 153.024,750 133.391,751 54.032,752 165.263,753 63.497,754 69.894,755 318.287,756 54.032,757 10.883,758 62.059,759 26.602,760 167.339,761 14.185,762 31.663,763 192.979,764 153.024,765 123.926,766 165.263,767 63.497,768 153.024,769 154.263,770 11,771 62.059,772 59.11,773 2.757,774 63.497,775 153.024,776 219.295,777 133.391,778 153.024,779 95.906,780 40.609,781 18.011,782 198.16,783 153.024,784 219.295,785 133.391,786 0.587,787 0.349,788 0.197,789 0.104,790 21,791 11,792 0.17,793 8,794 1.154,795 3.773,796 244.82,797 0.154,798 13,799 134.606,800 2,801 21.107,802 8.405,803 3.945,804 219.295,805 5.442,808 1.407,809 0.82,811 93.591,812 505.71,813 37.5,814 47.76,817 -3.587,818 46.935,819 50.707,820 0.353,821 0.779,822 0.932,823 0.948,824 0.948,825 0.948,826 4.943,827 1.572,828 5.932,829 5.074,830 4.489,831 4.848,832 4.039,833 6.884,834 4.352,835 6.161,836 1.139,837 7.587,838 4.589,839 4.369,840 4.808,841 2.746,842 8.339,843 4.212,844 7.508,845 0.864,846 9.366,847 2.515,848 6.256,849 6.911,850 5.93,851 11.545,852 5.997,853 8.894,854 0.636,855 11.227,856 2.141,857 7.004,858 7.673,859 4.557,860 13.909,861 6.699,862 10.319,863 0.618,864 13.147,865 1.426,866 8.451,867 9.296,868 8.2,869 16.771,870 8.064,871 11.772,872 0.363,873 15.111,874 1.372,875 9.558,876 10.396,877 6.232,878 19.416,879 9.105,880 13.248,881 -0.208,882 17.107,883 0.547,884 10.892,885 11.854,886 10.601,887 22.201,888 10.363,889 3.792,890 -0.387,891 19.128,892 -0.583,893 12.136,894 13.102,895 7.891,896 24.928,897 11.533,898 2.974,899 15.909,900 21.166,901 -1.008,902 13.451,903 14.501,904 13.046,905 27.696,906 12.772,907 2.616,908 10.874,909 23.218,910 4.065,911 14.745,912 15.816,913 9.626,914 30.449,915 13.991,916 2.254,917 7.464,918 25.28,919 3.62,920 16.062,921 17.197,922 15.505,923 33.215,924 15.233,925 2.116,926 6.809,927 27.35,928 3.5,929 17.377,930 18.544,931 11.546,932 35.976,933 16.471,934 1.955,935 5.65,936 29.425,937 2.72,938 18.699,939 19.921,940 17.969,941 38.742,942 17.719,943 1.785,944 5.171,945 31.504,946 2.697,947 20.022,948 21.285,949 13.722,950 41.507,951 18.967,952 8649,953 17612,954 18.898,955 30.824,956 46.218,957 50.183,958 49.184,959 45.176,960 45.365,961 54.656,962 28.737,963 139.085,964 42.162,965 5.87,966 6.506,967 7.746,968 5.885,969 5.792,970 6.713,971 6.869,972 24.956,973 5.437,974 17.848,975 1.541,976 1.673,977 1.639,978 1.506,979 1.512,980 1.822,981 0.958,982 4.636,983 1.405,984 4.006,985 4.025,986 4.223,987 3.932,988 7.476,989 3.885,990 3.866,991 3.875,992 4.11,993 3.857,994 7.443,995 3.812,996 3.641,997 3.658,998 3.6,999 3.442,1000 7.432,1001 3.471,1002 3.452,1003 3.475,1004 3.452,1005 3.17,1006 7.423,1007 3.196,1008 3.346,1009 3.37,1010 3.381,1011 3.054,1012 6.351,1013 3.124,1014 3.193,1015 3.234,1016 3.286,1017 2.989,1018 4.92,1019 2.958,1020 3.153,1021 3.194,1022 2.947,1023 2.861,1024 4.682,1025 2.862,1026 2.876,1027 2.946,1028 2.932,1029 2.66,1030 4.644,1031 2.639,1032 0.162,1033 0.159,1034 0.271,1035 0.157,1036 0.126,1037 4.87,1038 0.135,1039 4.756,1040 0.115,1041 8.131,1042 0.53,1043 4.724,1044 0.118,1045 3.792,1046 4.065,1047 3.435,1048 15.909,1049 3.53,1050 1.882,1051 1.864,1052 1.918,1053 2.055,1054 1.279,1055 2.029,1056 1.641,1057 1.619,1058 1.773,1059 1.815,1060 1.008,1061 1.799,1062 1.501,1063 1.478,1064 1.666,1065 1.707,1066 0.902,1067 1.69,1068 1.407,1069 1.389,1070 1.542,1071 1.603,1072 0.65,1073 1.564,1074 1.223,1075 1.198,1076 1.488,1077 1.512,1078 0.565,1079 1.543,1080 1.118,1081 1.038,1082 1.376,1083 1.424,1084 0.484,1085 1.439,1086 1.027,1087 1.022,1088 1.185,1089 1.363,1090 0.252,1091 1.313,1092 1.001,1093 0.988,1094 1.157,1095 1.174,1096 0.115,1097 1.206,1098 4.111,1099 5.501,1100 2.398,1101 7.116,1102 4.443,1103 8.853,1104 6.26,1105 10.667,1106 1.275,1107 4.924,1108 9.55,1109 -0.104,1110 2.604,1111 10.018,1112 1.194,1113 -0.763,1114 1.033,1115 -1.657,1117 30.13,1118 87.24,1119 192.404,1120 230.379,1121 234.379,1122 234.379,1123 234.379,1124 88.1,1125 7.268,1126 148.26,1127 201.8,1128 15,1129 12.961,1130 3.459,1131 3.087,1132 49.48,1133 104,1134 106,1135 0.24,1136 192.194,1137 350.45,1138 460.714,1139 12006,1140 20.474,1141 0.731,1142 0.582,1143 21.181,1144 16.301,1145 13.297,1146 0.443,1147 0.331,1148 7.985,1149 11.565,1150 7.65,1151 6.252,1152 14.205,1153 9.94,1154 12.385,1155 0.281,1156 0.183,1157 13.503,1158 8.048,1159 10.006,1160 0.164,1161 0.107,1162 11.386,1163 6.513,1164 8.706,1165 0.105,1166 0.061,1167 10.332,1168 5.094,1169 6.574,1170 0.066,1171 0.034,1172 7.939,1173 3.385,1174 0.368,1175 94.887,1176 0.23,1177 26.481,1178 0.682,1179 148,1180 591.574,1181 218.215,1182 583.87,1183 755.69,1184 540,1185 179,1186 489.662,1187 243.803,1188 511.006,1189 760.99,1190 475,1191 4.62}