@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3518 @attribute molecule_id {CHEMBL299316,CHEMBL299594,CHEMBL309522,CHEMBL420389,CHEMBL430432,CHEMBL450273,CHEMBL45609,CHEMBL45791,CHEMBL45898,CHEMBL47729,CHEMBL49336,CHEMBL49391,CHEMBL49670,CHEMBL79428,CHEMBL79521,CHEMBL79597,CHEMBL79692,CHEMBL79757,CHEMBL80032,CHEMBL81237,CHEMBL81249,CHEMBL81468,CHEMBL81469,CHEMBL82262,CHEMBL82698,CHEMBL83375,CHEMBL84058} @attribute Mp numeric @attribute AMW numeric @attribute GATS1v numeric @attribute Mv numeric @attribute MATS2i numeric @attribute AAC numeric @attribute AECC numeric @attribute ALOGP numeric @attribute ALOGP2 numeric @attribute AMR 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.015 numeric @attribute C.016 numeric @attribute C.024 numeric @attribute C.025 numeric @attribute C.026 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.040 numeric @attribute C.041 numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AP numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_PL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_DP numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_PL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AP numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_DP numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_AP numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_DP numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_07_AA numeric @attribute CATS2D_07_AL numeric @attribute CATS2D_07_AP numeric @attribute CATS2D_07_DA numeric @attribute CATS2D_07_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_AP numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_AP numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DD numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_LL 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 Cl.089 numeric @attribute CMC.50 numeric @attribute CMC.80 numeric @attribute cRo5 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr05 numeric @attribute D.Dtr06 numeric @attribute D.Dtr09 numeric @attribute D.Dtr10 numeric @attribute DECC numeric @attribute DELS numeric @attribute Depressant.50 numeric @attribute Depressant.80 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.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.dm. numeric @attribute Eig13_EA.ed. numeric @attribute Eig13_EA.ri. numeric @attribute Eig14_AEA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eig14_AEA.ed. numeric @attribute Eig14_AEA.ri. numeric @attribute Eig14_EA numeric @attribute Eig14_EA.bo. numeric @attribute Eig14_EA.dm. numeric @attribute Eig14_EA.ed. numeric @attribute Eig14_EA.ri. numeric @attribute Eig15_AEA.bo. numeric @attribute Eig15_AEA.dm. numeric @attribute Eig15_AEA.ed. numeric @attribute Eig15_AEA.ri. numeric @attribute Eig15_EA numeric @attribute Eig15_EA.bo. numeric @attribute Eig15_EA.dm. numeric @attribute Eig15_EA.ed. numeric @attribute Eig15_EA.ri. numeric @attribute Eta_alpha numeric @attribute Eta_alpha_A numeric @attribute Eta_B numeric @attribute Eta_B_A numeric @attribute Eta_beta numeric @attribute Eta_beta_A numeric @attribute Eta_betaP numeric @attribute Eta_betaP_A numeric @attribute Eta_betaS numeric @attribute Eta_betaS_A numeric @attribute Eta_C numeric @attribute Eta_C_A numeric @attribute Eta_epsi numeric @attribute Eta_epsi_A numeric @attribute Eta_F numeric @attribute Eta_F_A numeric @attribute Eta_FL numeric @attribute Eta_FL_A numeric @attribute Eta_L numeric @attribute Eta_L_A numeric @attribute Eta_sh_p numeric @attribute Eta_sh_y numeric @attribute F.084 numeric @attribute GATS1e numeric @attribute GATS1i numeric @attribute GATS1m numeric @attribute GATS1p numeric @attribute GATS1s 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.050 numeric @attribute H.051 numeric @attribute H.052 numeric @attribute HDcpx numeric @attribute HNar numeric @attribute HVcpx numeric @attribute Hy numeric @attribute Hypertens.50 numeric @attribute Hypertens.80 numeric @attribute Hypnotic.50 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 Inflammat.50 numeric @attribute Inflammat.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 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 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 MW numeric @attribute MWC01 numeric @attribute MWC02 numeric @attribute MWC03 numeric @attribute MWC04 numeric @attribute MWC05 numeric @attribute MWC06 numeric @attribute MWC07 numeric @attribute MWC08 numeric @attribute MWC09 numeric @attribute MWC10 numeric @attribute N. numeric @attribute N.067 numeric @attribute N.069 numeric @attribute N.072 numeric @attribute NaaCH numeric @attribute NaaS numeric @attribute NaasC numeric @attribute nAB numeric @attribute nArNH2 numeric @attribute nArOCON numeric @attribute nArOR numeric @attribute nArX numeric @attribute nAT numeric @attribute nBM numeric @attribute nBnz numeric @attribute nBO numeric @attribute nBT numeric @attribute nC numeric @attribute nCar numeric @attribute nCb. numeric @attribute nCbH numeric @attribute nCIC numeric @attribute nCIR numeric @attribute nCL numeric @attribute nCp numeric @attribute nCs numeric @attribute nCsp2 numeric @attribute nCsp3 numeric @attribute nCt numeric @attribute nDB numeric @attribute NdCH2 numeric @attribute NdO numeric @attribute NdsCH numeric @attribute NdssC numeric @attribute Neoplastic.50 numeric @attribute Neoplastic.80 numeric @attribute nF numeric @attribute nH numeric @attribute nHAcc numeric @attribute nHDon numeric @attribute nHet numeric @attribute nHM numeric @attribute nN numeric @attribute NNRS numeric @attribute nO numeric @attribute nOHp numeric @attribute nR05 numeric @attribute nR06 numeric @attribute nR09 numeric @attribute nR10 numeric @attribute nRCONH2 numeric @attribute nRCONHR numeric @attribute nRCOOR numeric @attribute nR.Cp numeric @attribute nR.Cs numeric @attribute nRNHR numeric @attribute nROCON numeric @attribute nROH numeric @attribute nROR numeric @attribute NRS numeric @attribute nS numeric @attribute NsCH3 numeric @attribute NsCl numeric @attribute NsF numeric @attribute nSK numeric @attribute NsNH2 numeric @attribute NsOH numeric @attribute NssCH2 numeric @attribute NssNH numeric @attribute NssO numeric @attribute NsssCH numeric @attribute nThiophenes numeric @attribute nX numeric @attribute O. numeric @attribute O.056 numeric @attribute O.058 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_0d numeric @attribute Psi_e_1 numeric @attribute Psi_e_A numeric @attribute Psi_i_0 numeric @attribute Psi_i_0d numeric @attribute Psi_i_1 numeric @attribute Psi_i_1d numeric @attribute Psi_i_A numeric @attribute Psi_i_s numeric @attribute Psi_i_t numeric @attribute Psychotic.80 numeric @attribute P_VSA_e_1 numeric @attribute P_VSA_e_2 numeric @attribute P_VSA_e_3 numeric @attribute P_VSA_e_4 numeric @attribute P_VSA_e_5 numeric @attribute P_VSA_e_6 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_LogP_8 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 SaaS numeric @attribute SaasC numeric @attribute SAdon numeric @attribute SAtot numeric @attribute SCBO numeric @attribute SdCH2 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 pXC50 numeric @data {1 0.697,2 9.116,3 0.834,4 0.683,5 0.033,6 1.803,7 10.333,8 2.419,9 5.853,10 86.915,11 0.423,12 3.778,13 3.85,14 3.542,15 3.331,16 5.027,17 3.331,18 4.268,19 4.368,20 3.899,21 3.685,22 5.612,23 3.658,24 4.456,25 4.613,26 3.934,27 3.677,28 5.679,29 3.666,30 4.476,31 4.638,32 3.794,33 3.523,34 5.848,35 3.559,36 4.373,37 4.513,38 3.72,39 3.427,40 5.91,41 3.451,42 4.274,43 4.411,44 3.668,45 3.441,46 5.719,47 3.436,48 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