@relation QSAR-Dataset-from-ChEMBL17-for-Drug-Target-with-ChEMBL_ID:CHEMBL3288 @attribute molecule_id {CHEMBL1159886,CHEMBL24179,CHEMBL27669,CHEMBL27869,CHEMBL282089,CHEMBL28261,CHEMBL283783,CHEMBL28383,CHEMBL283836,CHEMBL416926,CHEMBL432278,CHEMBL435162,CHEMBL435362,CHEMBL439151,CHEMBL450681,CHEMBL498932,CHEMBL506286,CHEMBL509326} @attribute GATS2m numeric @attribute GATS7e numeric @attribute Hy numeric @attribute SaaNH numeric @attribute GATS2s numeric @attribute ALOGP numeric @attribute C. numeric @attribute Mp numeric @attribute GATS7s numeric @attribute P_VSA_MR_5 numeric @attribute ATS2i numeric @attribute ATS3e numeric @attribute ATS3i numeric @attribute ATS4p numeric @attribute ATS4v numeric @attribute ATS6e numeric @attribute ATS6i numeric @attribute ATS6s numeric @attribute ATS7e numeric @attribute ATS7i numeric @attribute ATS8i numeric @attribute ATSC1m numeric @attribute ATSC1v numeric @attribute ATSC2i numeric @attribute ATSC2m numeric @attribute ATSC2p numeric @attribute ATSC2v numeric @attribute ATSC3i numeric @attribute ATSC3p numeric @attribute ATSC3v numeric @attribute ATSC5i numeric @attribute ATSC5p numeric @attribute ATSC5v numeric @attribute ATSC6i numeric @attribute ATSC6m numeric @attribute ATSC6v numeric @attribute ATSC7v numeric @attribute ATSC8v numeric @attribute BIC1 numeric @attribute C.001 numeric @attribute C.003 numeric @attribute CIC0 numeric @attribute CIC5 numeric @attribute Eig02_EA.bo. numeric @attribute Eig04_EA.bo. numeric @attribute Eig06_AEA.bo. numeric @attribute GATS1i numeric @attribute GATS1p numeric @attribute GATS1v numeric @attribute GATS2v numeric @attribute GATS4e numeric @attribute GATS5e numeric @attribute GATS5s numeric @attribute H.046 numeric @attribute MATS1m numeric @attribute MATS2i numeric @attribute MAXDP numeric @attribute Me numeric @attribute nCp numeric @attribute nCsp3 numeric @attribute nH numeric @attribute NsCH3 numeric @attribute NsssCH numeric @attribute P_VSA_e_1 numeric @attribute P_VSA_LogP_1 numeric @attribute P_VSA_LogP_7 numeric @attribute P_VSA_m_1 numeric @attribute P_VSA_p_1 numeric @attribute P_VSA_s_2 numeric @attribute P_VSA_v_1 numeric @attribute SIC1 numeric @attribute SM12_AEA.ri. numeric @attribute SM14_AEA.ri. numeric @attribute SpMin1_Bh.m. numeric @attribute SpMin1_Bh.s. numeric @attribute SsCH3 numeric @attribute ALOGP2 numeric @attribute AMW numeric @attribute ARR numeric @attribute ATS1m numeric @attribute ATS3s numeric @attribute ATS3v numeric @attribute ATS4e numeric @attribute ATS4i numeric @attribute ATS4s numeric @attribute ATS5e numeric @attribute ATS5i numeric @attribute ATS5s numeric @attribute ATS6m numeric @attribute ATS7m numeric @attribute ATS8m numeric @attribute ATSC1e numeric @attribute ATSC3s numeric @attribute ATSC4i numeric @attribute ATSC4p numeric @attribute ATSC4s numeric @attribute ATSC4v numeric @attribute ATSC5e numeric @attribute ATSC5s numeric @attribute ATSC6s numeric @attribute ATSC7s numeric @attribute BIC0 numeric @attribute BLI numeric @attribute Br.094 numeric @attribute C.004 numeric @attribute C.008 numeric @attribute C.011 numeric @attribute C.025 numeric @attribute C.026 numeric @attribute C.033 numeric @attribute C.034 numeric @attribute C.038 numeric @attribute CATS2D_01_DA numeric @attribute CATS2D_02_DL numeric @attribute CATS2D_03_DA numeric @attribute CATS2D_03_DD numeric @attribute CATS2D_04_DA numeric @attribute CATS2D_05_DA numeric @attribute CATS2D_05_LL numeric @attribute CATS2D_06_DA numeric @attribute CATS2D_06_DD numeric @attribute CATS2D_07_DL numeric @attribute CATS2D_09_LL numeric @attribute Chi0_EA.dm. numeric @attribute D.Dtr05 numeric @attribute D.Dtr07 numeric @attribute D.Dtr08 numeric @attribute D.Dtr09 numeric @attribute D.Dtr10 numeric @attribute D.Dtr12 numeric @attribute DLS_04 numeric @attribute DLS_05 numeric @attribute DLS_cons numeric @attribute Eig01_AEA.bo. numeric @attribute Eig01_AEA.ed. numeric @attribute Eig01_AEA.ri. numeric @attribute Eig01_EA numeric @attribute Eig01_EA.bo. numeric @attribute Eig01_EA.ed. numeric @attribute Eig01_EA.ri. numeric @attribute Eig02_AEA.ed. numeric @attribute Eig02_AEA.ri. numeric @attribute Eig02_EA numeric @attribute Eig02_EA.ed. numeric @attribute Eig02_EA.ri. numeric @attribute Eig03_AEA.ed. numeric @attribute Eig03_AEA.ri. numeric @attribute Eig03_EA numeric @attribute Eig03_EA.bo. numeric @attribute Eig03_EA.ed. numeric @attribute Eig04_AEA.bo. numeric @attribute Eig04_AEA.ed. numeric @attribute Eig04_EA.ed. numeric @attribute Eig05_AEA.bo. numeric @attribute Eig05_AEA.ed. numeric @attribute Eig05_EA.bo. numeric @attribute Eig05_EA.ed. numeric @attribute Eig06_EA.bo. numeric @attribute Eig14_AEA.dm. numeric @attribute Eta_alpha_A numeric @attribute Eta_B_A numeric @attribute Eta_beta_A numeric @attribute Eta_betaP numeric @attribute Eta_betaP_A numeric @attribute Eta_betaS_A numeric @attribute Eta_C_A numeric @attribute Eta_epsi_A numeric @attribute Eta_FL_A numeric @attribute Eta_L_A numeric @attribute Eta_sh_y numeric @attribute GATS3e numeric @attribute GATS3p numeric @attribute GATS3s numeric @attribute GATS4m numeric @attribute GATS4p numeric @attribute GATS4v numeric @attribute GATS5i numeric @attribute GATS6m numeric @attribute GATS7m numeric @attribute GATS8i numeric @attribute GATS8p numeric @attribute GATS8v numeric @attribute GGI2 numeric @attribute GGI3 numeric @attribute GGI4 numeric @attribute GGI5 numeric @attribute H. numeric @attribute IC1 numeric @attribute IVDE numeric @attribute JGI2 numeric @attribute JGI4 numeric @attribute JGI5 numeric @attribute JGI6 numeric @attribute JGI7 numeric @attribute JGT numeric @attribute MATS2m numeric @attribute MATS2p numeric @attribute MATS2v numeric @attribute MATS3m numeric @attribute MATS4p numeric @attribute MATS4v numeric @attribute MATS5p numeric @attribute MATS6e numeric @attribute MATS6m numeric @attribute MATS6s numeric @attribute MATS7m numeric @attribute MATS7p numeric @attribute MATS7v numeric @attribute MATS8p numeric @attribute MLOGP2 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 Mv numeric @attribute MW numeric @attribute MWC05 numeric @attribute MWC06 numeric @attribute MWC07 numeric @attribute MWC08 numeric @attribute MWC09 numeric @attribute MWC10 numeric @attribute N.073 numeric @attribute N.074 numeric @attribute NaaNH numeric @attribute NaasC numeric @attribute nAB numeric @attribute nArCOOR numeric @attribute nArX numeric @attribute nBM numeric @attribute nBnz numeric @attribute nBR numeric @attribute nCar numeric @attribute nCb. numeric @attribute nCconj numeric @attribute nCq numeric @attribute nCrq numeric @attribute nCrs numeric @attribute nCrt numeric @attribute nCs numeric @attribute nCsp2 numeric @attribute nCt numeric @attribute NdsN numeric @attribute nHM numeric @attribute nOHt numeric @attribute nPyrroles numeric @attribute nR05 numeric @attribute nR07 numeric @attribute nR08 numeric @attribute nR09 numeric @attribute nR10 numeric @attribute nR12 numeric @attribute nRCNO numeric @attribute nRCONHR numeric @attribute NsBr numeric @attribute NssssC numeric @attribute nX numeric @attribute O.056 numeric @attribute PCD numeric @attribute PCR numeric @attribute PDI numeric @attribute piID numeric @attribute piPC08 numeric @attribute piPC09 numeric @attribute piPC10 numeric @attribute P_VSA_LogP_5 numeric @attribute P_VSA_LogP_6 numeric @attribute P_VSA_LogP_8 numeric @attribute P_VSA_m_5 numeric @attribute P_VSA_MR_2 numeric @attribute P_VSA_MR_3 numeric @attribute P_VSA_MR_8 numeric @attribute P_VSA_s_5 numeric @attribute PW3 numeric @attribute PW4 numeric @attribute PW5 numeric @attribute Qindex numeric @attribute S3K numeric @attribute SdsN numeric @attribute SIC0 numeric @attribute SM02_EA.ed. numeric @attribute SM03_AEA.ed. numeric @attribute SM03_EA numeric @attribute SM03_EA.ed. numeric @attribute SM03_EA.ri. numeric @attribute SM04_AEA.ed. numeric @attribute SM04_EA numeric @attribute SM04_EA.ed. numeric @attribute SM04_EA.ri. numeric @attribute SM05_AEA.ed. numeric @attribute SM05_EA numeric @attribute SM05_EA.ed. numeric @attribute SM05_EA.ri. numeric @attribute SM06_AEA.ed. numeric @attribute SM06_EA numeric @attribute SM06_EA.ed. numeric @attribute SM06_EA.ri. numeric @attribute SM07_AEA.bo. numeric @attribute SM07_AEA.ed. numeric @attribute SM07_EA numeric @attribute SM07_EA.ed. numeric @attribute SM07_EA.ri. numeric @attribute SM08_AEA.bo. numeric @attribute SM08_AEA.ed. numeric @attribute SM08_EA numeric @attribute SM08_EA.ed. numeric @attribute SM08_EA.ri. numeric @attribute SM09_AEA.bo. numeric @attribute SM09_AEA.ed. numeric @attribute SM09_EA 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_EA 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.ed. numeric @attribute SM11_EA.ri. numeric @attribute SM12_AEA.dm. numeric @attribute SM12_AEA.ed. numeric @attribute SM12_EA numeric @attribute SM12_EA.ed. numeric @attribute SM12_EA.ri. numeric @attribute SM13_AEA.dm. numeric @attribute SM13_AEA.ed. numeric @attribute SM13_AEA.ri. numeric @attribute SM13_EA numeric @attribute SM13_EA.ed. numeric @attribute SM13_EA.ri. numeric @attribute SM14_AEA.dm. numeric @attribute SM14_AEA.ed. numeric @attribute SM14_EA numeric @attribute SM14_EA.ed. numeric @attribute SM14_EA.ri. numeric @attribute SM15_AEA.ed. numeric @attribute SM15_AEA.ri. numeric @attribute SM15_EA numeric @attribute SM15_EA.ed. numeric @attribute SM15_EA.ri. numeric @attribute SpDiam_AEA.bo. numeric @attribute SpDiam_AEA.ed. numeric @attribute SpDiam_AEA.ri. numeric @attribute SpDiam_EA numeric @attribute SpDiam_EA.ed. numeric @attribute SpDiam_EA.ri. numeric @attribute SpMAD_AEA.bo. numeric @attribute SpMAD_AEA.ed. numeric @attribute SpMAD_EA.bo. 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.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.v. numeric @attribute SpMax4_Bh.m. numeric @attribute SpMax5_Bh.m. numeric @attribute SpMax6_Bh.m. numeric @attribute SpMax6_Bh.s. numeric @attribute SpMax7_Bh.m. numeric @attribute SpMax8_Bh.m. numeric @attribute SpMaxA_AEA.ed. numeric @attribute SpMaxA_AEA.ri. numeric @attribute SpMaxA_EA numeric @attribute SpMax_AEA.bo. 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.ed. numeric @attribute SpMax_EA.ri. numeric @attribute SpMin1_Bh.e. numeric @attribute SpMin1_Bh.i. numeric @attribute SpMin2_Bh.e. numeric @attribute SpMin2_Bh.i. numeric @attribute SpMin2_Bh.p. numeric @attribute SpMin2_Bh.s. numeric @attribute SpMin2_Bh.v. numeric @attribute SpMin3_Bh.s. numeric @attribute SRW05 numeric @attribute SRW07 numeric @attribute SRW08 numeric @attribute SRW09 numeric @attribute SRW10 numeric @attribute SsBr numeric @attribute SssNH numeric @attribute SsssCH numeric @attribute SssssC numeric @attribute TWC numeric @attribute Uc numeric @attribute Ui numeric @attribute X. numeric @attribute X0Av numeric @attribute X1A numeric @attribute X1Av numeric @attribute X2A numeric @attribute X2Av numeric @attribute X3Av numeric @attribute X4A numeric @attribute X4Av numeric @attribute X4v numeric @attribute X5A numeric @attribute X5Av numeric @attribute X5v numeric @attribute ZM1Mad numeric @attribute CATS2D_00_DD numeric @attribute CATS2D_00_DP numeric @attribute CATS2D_00_PP numeric @attribute CATS2D_08_PL numeric @attribute CATS2D_09_PL numeric @attribute N.066 numeric @attribute nRNH2 numeric @attribute NsNH2 numeric @attribute SsNH2 numeric @attribute Eta_sh_x numeric @attribute GATS1e numeric @attribute JGI3 numeric @attribute MATS1e numeric @attribute PHI numeric @attribute P_VSA_i_2 numeric @attribute P_VSA_p_3 numeric @attribute P_VSA_s_3 numeric @attribute P_VSA_v_3 numeric @attribute PW2 numeric @attribute S2K numeric @attribute SpMAD_AEA.ri. numeric @attribute SpMAD_EA numeric @attribute SpMax3_Bh.m. numeric @attribute SpMax3_Bh.p. numeric @attribute SpMax3_Bh.v. numeric @attribute X3A numeric @attribute P_VSA_MR_1 numeric @attribute BLTA96 numeric @attribute BLTD48 numeric @attribute BLTF96 numeric @attribute MLOGP numeric @attribute MATS8v numeric @attribute Mi numeric @attribute MATS4m numeric @attribute GATS5p numeric @attribute MATS8i numeric @attribute N. numeric @attribute P_VSA_e_3 numeric @attribute Eig11_EA.bo. numeric @attribute Eta_F numeric @attribute GATS6p numeric @attribute GATS4s numeric @attribute AAC numeric @attribute IC0 numeric @attribute Eig09_EA.bo. numeric @attribute Eig11_AEA.bo. numeric @attribute Eig11_AEA.dm. numeric @attribute GATS2p numeric @attribute P_VSA_LogP_4 numeric @attribute GATS1m numeric @attribute SaasC numeric @attribute GATS3i numeric @attribute CIC1 numeric @attribute Eig03_EA.ri. numeric @attribute AECC numeric @attribute AMR numeric @attribute ATS1e numeric @attribute ATS1i numeric @attribute ATS1p numeric @attribute ATS1s numeric @attribute ATS1v numeric @attribute ATS2e numeric @attribute ATS2m numeric @attribute ATS2p numeric @attribute ATS2s numeric @attribute ATS2v numeric @attribute ATS3m numeric @attribute ATS3p numeric @attribute ATS4m numeric @attribute ATS5m numeric @attribute ATS5p numeric @attribute ATS5v numeric @attribute ATS6p numeric @attribute ATS6v numeric @attribute ATS7p numeric @attribute ATS7s numeric @attribute ATS7v numeric @attribute ATS8e numeric @attribute ATS8p numeric @attribute ATS8s numeric @attribute ATS8v numeric @attribute ATSC1i numeric @attribute ATSC1p numeric @attribute ATSC1s numeric @attribute ATSC2e numeric @attribute ATSC2s numeric @attribute ATSC3e numeric @attribute ATSC3m numeric @attribute ATSC4e numeric @attribute ATSC4m numeric @attribute ATSC5m numeric @attribute ATSC6e numeric @attribute ATSC6p numeric @attribute ATSC7e numeric @attribute ATSC7i numeric @attribute ATSC7m numeric @attribute ATSC7p numeric @attribute ATSC8e numeric @attribute ATSC8i numeric @attribute ATSC8m numeric @attribute ATSC8p numeric @attribute ATSC8s numeric @attribute BAC numeric @attribute BBI numeric @attribute BIC2 numeric @attribute BIC3 numeric @attribute BIC4 numeric @attribute BIC5 numeric @attribute BID numeric @attribute C.002 numeric @attribute C.005 numeric @attribute C.006 numeric @attribute C.012 numeric @attribute C.015 numeric @attribute C.016 numeric @attribute C.017 numeric @attribute C.018 numeric @attribute C.024 numeric @attribute C.040 numeric @attribute C.041 numeric @attribute CATS2D_01_AN numeric @attribute CATS2D_01_DN numeric @attribute CATS2D_01_LL numeric @attribute CATS2D_01_NL numeric @attribute CATS2D_02_AA numeric @attribute CATS2D_02_AL numeric @attribute CATS2D_02_AP numeric @attribute CATS2D_02_DA numeric @attribute CATS2D_02_DD numeric @attribute CATS2D_02_DP numeric @attribute CATS2D_02_LL numeric @attribute CATS2D_02_NL numeric @attribute CATS2D_02_PL numeric @attribute CATS2D_02_PP numeric @attribute CATS2D_03_AA numeric @attribute CATS2D_03_AL numeric @attribute CATS2D_03_AP numeric @attribute CATS2D_03_DL numeric @attribute CATS2D_03_LL numeric @attribute CATS2D_03_NL numeric @attribute CATS2D_04_AA numeric @attribute CATS2D_04_AL numeric @attribute CATS2D_04_AN numeric @attribute CATS2D_04_AP numeric @attribute CATS2D_04_DD numeric @attribute CATS2D_04_DL numeric @attribute CATS2D_04_LL numeric @attribute CATS2D_04_NL numeric @attribute CATS2D_04_PL numeric @attribute CATS2D_05_AA numeric @attribute CATS2D_05_AL numeric @attribute CATS2D_05_AP numeric @attribute CATS2D_05_DD numeric @attribute CATS2D_05_DL numeric @attribute CATS2D_05_NL numeric @attribute CATS2D_05_PL numeric @attribute CATS2D_06_AA numeric @attribute CATS2D_06_AL numeric @attribute CATS2D_06_AP numeric @attribute CATS2D_06_DL numeric @attribute CATS2D_06_LL numeric @attribute CATS2D_06_NL numeric @attribute CATS2D_06_PL 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_DP numeric @attribute CATS2D_07_LL numeric @attribute CATS2D_07_NL numeric @attribute CATS2D_07_PL numeric @attribute CATS2D_08_AA numeric @attribute CATS2D_08_AL numeric @attribute CATS2D_08_AN numeric @attribute CATS2D_08_AP numeric @attribute CATS2D_08_DA numeric @attribute CATS2D_08_DD numeric @attribute CATS2D_08_DL numeric @attribute CATS2D_08_DN numeric @attribute CATS2D_08_DP numeric @attribute CATS2D_08_LL numeric @attribute CATS2D_08_NL numeric @attribute CATS2D_09_AA numeric @attribute CATS2D_09_AL numeric @attribute CATS2D_09_AN numeric @attribute CATS2D_09_AP numeric @attribute CATS2D_09_DA numeric @attribute CATS2D_09_DD numeric @attribute CATS2D_09_DL numeric @attribute CATS2D_09_DN numeric @attribute CATS2D_09_DP numeric @attribute CATS2D_09_NL 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.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 CIC2 numeric @attribute CIC3 numeric @attribute CIC4 numeric @attribute CID numeric @attribute cRo5 numeric @attribute CSI numeric @attribute DBI numeric @attribute D.Dtr06 numeric @attribute D.Dtr11 numeric @attribute DECC numeric @attribute DELS numeric @attribute DLS_01 numeric @attribute DLS_02 numeric @attribute DLS_03 numeric @attribute DLS_06 numeric @attribute DLS_07 numeric @attribute Dz numeric @attribute ECC numeric @attribute Eig01_AEA.dm. numeric @attribute Eig01_EA.dm. numeric @attribute Eig02_AEA.bo. numeric @attribute Eig02_AEA.dm. numeric @attribute Eig02_EA.dm. numeric @attribute Eig03_AEA.bo. numeric @attribute Eig03_AEA.dm. numeric @attribute Eig03_EA.dm. numeric @attribute Eig04_AEA.dm. numeric @attribute Eig04_AEA.ri. numeric @attribute Eig04_EA numeric @attribute Eig04_EA.dm. numeric @attribute Eig04_EA.ri. numeric @attribute Eig05_AEA.dm. numeric @attribute Eig05_AEA.ri. numeric @attribute Eig05_EA numeric @attribute Eig05_EA.dm. numeric @attribute Eig05_EA.ri. numeric @attribute Eig06_AEA.dm. numeric @attribute Eig06_AEA.ed. numeric @attribute Eig06_AEA.ri. numeric @attribute Eig06_EA 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.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 pXC50 numeric @data {1 0.626,2 0.891,3 3.748,4 2.719,5 0.583,6 0.053,7 35.8,8 0.616,9 0.969,10 73.584,11 5.286,12 5.624,13 5.747,14 4.974,15 4.976,16 6.028,17 6.232,18 7.245,19 5.974,20 6.203,21 6.167,22 18.344,23 10.205,24 1.946,25 36.668,26 15.413,27 19.456,28 2.754,29 22.042,30 27.561,31 3.613,32 29.734,33 40.076,34 3.619,35 102.327,36 40.859,37 41.047,38 38.419,39 0.557,40 5,41 2,42 4.815,43 0.516,44 3.889,45 3.45,46 4.006,47 1.248,48 1.179,49 1.015,50 0.909,51 1.271,52 1.154,53 0.945,54 17,55 0.003,56 0.057,57 7.21,58 1.022,59 5,60 22,61 39,62 5,63 4,64 376.675,65 44.126,66 364.904,67 376.675,68 376.675,69 376.675,70 376.675,71 0.573,72 3.889,73 3.45,74 2.067,75 1.497,76 7.646,77 0.003,78 7.33,79 0.106,80 4.039,81 6.868,82 4.843,83 5.948,84 6.098,85 7.265,86 6.044,87 6.23,88 7.347,89 4.914,90 4.834,91 4.655,92 0.34,93 275.724,94 3.38,95 27.5,96 510.113,97 35.403,98 4.181,99 561.167,100 512.921,101 458.466,102 0.234,103 0.918,105 2,106 2,107 5,110 1,111 1,114 11,115 6,116 1,117 5,118 8,119 16,120 4,121 3,122 17,123 6,124 25.56,125 269.085,126 252.747,127 291.084,128 231.908,129 380.136,130 315.87,131 0.7,132 1,133 0.49,134 5.692,135 10.039,136 5.664,137 4.692,138 4.692,139 23.909,140 4.558,141 9.094,142 4.862,143 3.887,144 18.896,145 3.789,146 8.472,147 4.415,148 3.455,149 3.701,150 16.169,151 4.168,152 8.087,153 13.962,154 4.114,155 7.66,156 3.141,157 12.907,158 3.011,159 1.376,160 0.45,161 0.051,162 0.863,163 8.5,164 0.202,165 0.661,166 1.783,167 0.626,168 0.141,169 0.319,170 0.212,171 1.022,172 1.226,173 0.972,174 1.119,175 1.148,176 1.099,177 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