@RELATION MOE_Train @ATTRIBUTE class NUMERIC @ATTRIBUTE AM1_dipole NUMERIC @ATTRIBUTE AM1_E NUMERIC @ATTRIBUTE AM1_Eele NUMERIC @ATTRIBUTE AM1_HF NUMERIC @ATTRIBUTE AM1_HOMO NUMERIC @ATTRIBUTE AM1_IP NUMERIC @ATTRIBUTE AM1_LUMO NUMERIC @ATTRIBUTE diameter NUMERIC @ATTRIBUTE petitjean NUMERIC @ATTRIBUTE petitjeanSC NUMERIC @ATTRIBUTE radius NUMERIC @ATTRIBUTE VDistEq NUMERIC @ATTRIBUTE VDistMa NUMERIC @ATTRIBUTE weinerPath NUMERIC @ATTRIBUTE weinerPol NUMERIC @ATTRIBUTE BCUT_PEOE_0 NUMERIC @ATTRIBUTE BCUT_PEOE_1 NUMERIC @ATTRIBUTE BCUT_PEOE_2 NUMERIC @ATTRIBUTE BCUT_PEOE_3 NUMERIC @ATTRIBUTE BCUT_SLOGP_0 NUMERIC @ATTRIBUTE BCUT_SLOGP_1 NUMERIC @ATTRIBUTE BCUT_SLOGP_2 NUMERIC @ATTRIBUTE BCUT_SLOGP_3 NUMERIC @ATTRIBUTE BCUT_SMR_0 NUMERIC @ATTRIBUTE BCUT_SMR_1 NUMERIC @ATTRIBUTE BCUT_SMR_2 NUMERIC @ATTRIBUTE BCUT_SMR_3 NUMERIC @ATTRIBUTE GCUT_PEOE_0 NUMERIC @ATTRIBUTE GCUT_PEOE_1 NUMERIC @ATTRIBUTE GCUT_PEOE_2 NUMERIC @ATTRIBUTE GCUT_PEOE_3 NUMERIC @ATTRIBUTE GCUT_SLOGP_0 NUMERIC @ATTRIBUTE GCUT_SLOGP_1 NUMERIC @ATTRIBUTE GCUT_SLOGP_2 NUMERIC @ATTRIBUTE GCUT_SLOGP_3 NUMERIC @ATTRIBUTE GCUT_SMR_0 NUMERIC @ATTRIBUTE GCUT_SMR_1 NUMERIC @ATTRIBUTE GCUT_SMR_2 NUMERIC @ATTRIBUTE GCUT_SMR_3 NUMERIC @ATTRIBUTE a_aro NUMERIC @ATTRIBUTE a_count NUMERIC @ATTRIBUTE a_IC NUMERIC @ATTRIBUTE a_ICM NUMERIC @ATTRIBUTE a_nH NUMERIC @ATTRIBUTE b_1rotN NUMERIC @ATTRIBUTE b_1rotR NUMERIC @ATTRIBUTE b_ar NUMERIC @ATTRIBUTE b_count NUMERIC @ATTRIBUTE b_double NUMERIC @ATTRIBUTE b_rotN NUMERIC @ATTRIBUTE b_rotR NUMERIC @ATTRIBUTE b_single NUMERIC @ATTRIBUTE b_triple NUMERIC @ATTRIBUTE chi0v NUMERIC @ATTRIBUTE chi0v_C NUMERIC @ATTRIBUTE chi1v NUMERIC @ATTRIBUTE chi1v_C NUMERIC @ATTRIBUTE rings NUMERIC @ATTRIBUTE Weight NUMERIC @ATTRIBUTE a_heavy NUMERIC @ATTRIBUTE a_nB NUMERIC @ATTRIBUTE a_nBr NUMERIC @ATTRIBUTE a_nC NUMERIC @ATTRIBUTE a_nCl NUMERIC @ATTRIBUTE a_nF NUMERIC @ATTRIBUTE a_nI NUMERIC @ATTRIBUTE a_nN NUMERIC @ATTRIBUTE a_nO NUMERIC @ATTRIBUTE a_nP NUMERIC @ATTRIBUTE a_nS NUMERIC @ATTRIBUTE b_heavy NUMERIC @ATTRIBUTE chi0 NUMERIC @ATTRIBUTE chi0_C NUMERIC @ATTRIBUTE chi1 NUMERIC @ATTRIBUTE chi1_C NUMERIC @ATTRIBUTE FCharge NUMERIC @ATTRIBUTE VAdjEq NUMERIC @ATTRIBUTE VAdjMa NUMERIC @ATTRIBUTE zagreb NUMERIC @ATTRIBUTE balabanJ NUMERIC @ATTRIBUTE PEOE_PC+ NUMERIC @ATTRIBUTE PEOE_PC- NUMERIC @ATTRIBUTE PEOE_RPC+ NUMERIC @ATTRIBUTE PEOE_RPC- NUMERIC @ATTRIBUTE PEOE_VSA_FHYD NUMERIC @ATTRIBUTE PEOE_VSA_FNEG NUMERIC @ATTRIBUTE PEOE_VSA_FPNEG NUMERIC @ATTRIBUTE PEOE_VSA_FPOL NUMERIC @ATTRIBUTE PEOE_VSA_FPOS NUMERIC @ATTRIBUTE PEOE_VSA_FPPOS NUMERIC @ATTRIBUTE PEOE_VSA_HYD NUMERIC @ATTRIBUTE Q_VSA_FHYD NUMERIC @ATTRIBUTE Q_VSA_FNEG NUMERIC @ATTRIBUTE Q_VSA_FPNEG NUMERIC @ATTRIBUTE Q_VSA_FPOL NUMERIC @ATTRIBUTE Q_VSA_FPOS NUMERIC @ATTRIBUTE Q_VSA_FPPOS NUMERIC @ATTRIBUTE Q_VSA_HYD NUMERIC @ATTRIBUTE Q_VSA_NEG NUMERIC @ATTRIBUTE Q_VSA_PNEG NUMERIC @ATTRIBUTE Q_VSA_POL NUMERIC @ATTRIBUTE Q_VSA_POS NUMERIC @ATTRIBUTE Q_VSA_PPOS NUMERIC @ATTRIBUTE RPC+ NUMERIC @ATTRIBUTE RPC- NUMERIC @ATTRIBUTE lip_acc NUMERIC @ATTRIBUTE lip_don NUMERIC @ATTRIBUTE lip_druglike NUMERIC @ATTRIBUTE lip_violation NUMERIC @ATTRIBUTE opr_brigid NUMERIC @ATTRIBUTE opr_leadlike NUMERIC @ATTRIBUTE opr_nring NUMERIC @ATTRIBUTE opr_nrot NUMERIC @ATTRIBUTE opr_violation NUMERIC @ATTRIBUTE Kier1 NUMERIC @ATTRIBUTE Kier2 NUMERIC @ATTRIBUTE Kier3 NUMERIC @ATTRIBUTE KierA1 NUMERIC @ATTRIBUTE KierA2 NUMERIC @ATTRIBUTE KierA3 NUMERIC @ATTRIBUTE KierFlex NUMERIC @ATTRIBUTE logS NUMERIC @ATTRIBUTE MNDO_dipole NUMERIC @ATTRIBUTE MNDO_E NUMERIC @ATTRIBUTE MNDO_Eele NUMERIC @ATTRIBUTE MNDO_HF NUMERIC @ATTRIBUTE MNDO_HOMO NUMERIC @ATTRIBUTE MNDO_IP NUMERIC @ATTRIBUTE MNDO_LUMO NUMERIC @ATTRIBUTE apol NUMERIC @ATTRIBUTE bpol NUMERIC @ATTRIBUTE mr NUMERIC @ATTRIBUTE dipole NUMERIC @ATTRIBUTE dipoleX NUMERIC @ATTRIBUTE dipoleY NUMERIC @ATTRIBUTE dipoleZ NUMERIC @ATTRIBUTE pmi NUMERIC @ATTRIBUTE pmiX NUMERIC @ATTRIBUTE pmiY NUMERIC @ATTRIBUTE pmiZ NUMERIC @ATTRIBUTE rgyr NUMERIC @ATTRIBUTE a_acc NUMERIC @ATTRIBUTE a_acid NUMERIC @ATTRIBUTE a_base NUMERIC @ATTRIBUTE a_don NUMERIC @ATTRIBUTE a_hyd NUMERIC @ATTRIBUTE vsa_acc NUMERIC @ATTRIBUTE vsa_acid NUMERIC @ATTRIBUTE vsa_base NUMERIC @ATTRIBUTE vsa_don NUMERIC @ATTRIBUTE vsa_hyd NUMERIC @ATTRIBUTE vsa_other NUMERIC @ATTRIBUTE vsa_pol NUMERIC @ATTRIBUTE PM3_dipole NUMERIC @ATTRIBUTE PM3_E NUMERIC @ATTRIBUTE PM3_Eele NUMERIC @ATTRIBUTE PM3_HF NUMERIC @ATTRIBUTE PM3_HOMO NUMERIC @ATTRIBUTE PM3_IP NUMERIC @ATTRIBUTE PM3_LUMO NUMERIC @ATTRIBUTE SlogP NUMERIC @ATTRIBUTE SlogP_VSA0 NUMERIC @ATTRIBUTE SlogP_VSA1 NUMERIC @ATTRIBUTE SlogP_VSA2 NUMERIC @ATTRIBUTE SlogP_VSA3 NUMERIC @ATTRIBUTE SlogP_VSA4 NUMERIC @ATTRIBUTE SlogP_VSA5 NUMERIC @ATTRIBUTE SlogP_VSA6 NUMERIC @ATTRIBUTE SlogP_VSA7 NUMERIC @ATTRIBUTE SlogP_VSA8 NUMERIC @ATTRIBUTE SlogP_VSA9 NUMERIC @ATTRIBUTE SMR NUMERIC @ATTRIBUTE SMR_VSA0 NUMERIC @ATTRIBUTE SMR_VSA1 NUMERIC @ATTRIBUTE SMR_VSA2 NUMERIC @ATTRIBUTE SMR_VSA3 NUMERIC @ATTRIBUTE SMR_VSA4 NUMERIC @ATTRIBUTE SMR_VSA5 NUMERIC @ATTRIBUTE SMR_VSA6 NUMERIC @ATTRIBUTE SMR_VSA7 NUMERIC @ATTRIBUTE ASA NUMERIC @ATTRIBUTE ASA+ NUMERIC @ATTRIBUTE ASA- NUMERIC @ATTRIBUTE ASA_H NUMERIC @ATTRIBUTE ASA_P NUMERIC @ATTRIBUTE CASA+ NUMERIC @ATTRIBUTE CASA- NUMERIC @ATTRIBUTE DASA NUMERIC @ATTRIBUTE DCASA NUMERIC @ATTRIBUTE FASA+ NUMERIC @ATTRIBUTE FASA- NUMERIC @ATTRIBUTE FASA_H NUMERIC @ATTRIBUTE FASA_P NUMERIC @ATTRIBUTE FCASA+ NUMERIC @ATTRIBUTE FCASA- NUMERIC @ATTRIBUTE VSA NUMERIC @ATTRIBUTE TPSA NUMERIC @ATTRIBUTE density NUMERIC @ATTRIBUTE vdw_area NUMERIC @ATTRIBUTE vdw_vol NUMERIC @ATTRIBUTE vsurf_A NUMERIC @ATTRIBUTE vsurf_CP NUMERIC @ATTRIBUTE vsurf_CW1 NUMERIC @ATTRIBUTE vsurf_CW2 NUMERIC @ATTRIBUTE vsurf_CW3 NUMERIC @ATTRIBUTE vsurf_CW4 NUMERIC @ATTRIBUTE vsurf_CW5 NUMERIC @ATTRIBUTE vsurf_CW6 NUMERIC @ATTRIBUTE vsurf_CW7 NUMERIC @ATTRIBUTE vsurf_CW8 NUMERIC @ATTRIBUTE vsurf_D1 NUMERIC @ATTRIBUTE vsurf_D2 NUMERIC @ATTRIBUTE vsurf_D3 NUMERIC @ATTRIBUTE vsurf_D4 NUMERIC @ATTRIBUTE vsurf_D5 NUMERIC @ATTRIBUTE vsurf_D6 NUMERIC @ATTRIBUTE vsurf_D7 NUMERIC @ATTRIBUTE vsurf_D8 NUMERIC @ATTRIBUTE vsurf_DD12 NUMERIC @ATTRIBUTE vsurf_DD13 NUMERIC @ATTRIBUTE vsurf_DD23 NUMERIC @ATTRIBUTE vsurf_DW12 NUMERIC @ATTRIBUTE vsurf_DW13 NUMERIC @ATTRIBUTE vsurf_DW23 NUMERIC @ATTRIBUTE vsurf_EDmin1 NUMERIC @ATTRIBUTE vsurf_EDmin2 NUMERIC @ATTRIBUTE vsurf_EDmin3 NUMERIC @ATTRIBUTE vsurf_EWmin1 NUMERIC @ATTRIBUTE vsurf_EWmin2 NUMERIC @ATTRIBUTE vsurf_EWmin3 NUMERIC @ATTRIBUTE vsurf_G NUMERIC @ATTRIBUTE vsurf_HB1 NUMERIC @ATTRIBUTE vsurf_HB2 NUMERIC @ATTRIBUTE vsurf_HB3 NUMERIC @ATTRIBUTE vsurf_HB4 NUMERIC @ATTRIBUTE vsurf_HB5 NUMERIC @ATTRIBUTE vsurf_HB6 NUMERIC @ATTRIBUTE vsurf_HB7 NUMERIC @ATTRIBUTE vsurf_HB8 NUMERIC @ATTRIBUTE vsurf_HL1 NUMERIC @ATTRIBUTE vsurf_HL2 NUMERIC @ATTRIBUTE vsurf_ID1 NUMERIC @ATTRIBUTE vsurf_ID2 NUMERIC @ATTRIBUTE vsurf_ID3 NUMERIC @ATTRIBUTE vsurf_ID4 NUMERIC @ATTRIBUTE vsurf_ID5 NUMERIC @ATTRIBUTE vsurf_ID6 NUMERIC @ATTRIBUTE vsurf_ID7 NUMERIC @ATTRIBUTE vsurf_ID8 NUMERIC @ATTRIBUTE vsurf_IW1 NUMERIC @ATTRIBUTE vsurf_IW2 NUMERIC @ATTRIBUTE vsurf_IW3 NUMERIC @ATTRIBUTE vsurf_IW4 NUMERIC @ATTRIBUTE vsurf_IW5 NUMERIC @ATTRIBUTE vsurf_IW6 NUMERIC @ATTRIBUTE vsurf_IW7 NUMERIC @ATTRIBUTE vsurf_IW8 NUMERIC @ATTRIBUTE vsurf_R NUMERIC @ATTRIBUTE vsurf_S NUMERIC @ATTRIBUTE vsurf_V NUMERIC @ATTRIBUTE vsurf_W1 NUMERIC @ATTRIBUTE vsurf_W2 NUMERIC @ATTRIBUTE vsurf_W3 NUMERIC @ATTRIBUTE vsurf_W4 NUMERIC @ATTRIBUTE vsurf_W5 NUMERIC @ATTRIBUTE vsurf_W6 NUMERIC @ATTRIBUTE vsurf_W7 NUMERIC @ATTRIBUTE vsurf_W8 NUMERIC @ATTRIBUTE vsurf_Wp1 NUMERIC @ATTRIBUTE vsurf_Wp2 NUMERIC @ATTRIBUTE vsurf_Wp3 NUMERIC @ATTRIBUTE vsurf_Wp4 NUMERIC @ATTRIBUTE vsurf_Wp5 NUMERIC @ATTRIBUTE vsurf_Wp6 NUMERIC @ATTRIBUTE vsurf_Wp7 NUMERIC @ATTRIBUTE vsurf_Wp8 NUMERIC @ATTRIBUTE dens NUMERIC @ATTRIBUTE glob NUMERIC @ATTRIBUTE std_dim1 NUMERIC @ATTRIBUTE std_dim2 NUMERIC @ATTRIBUTE std_dim3 NUMERIC @ATTRIBUTE vol NUMERIC @ATTRIBUTE logP(o/w) NUMERIC @DATA -0.12,0,-19609.266,-75024.836,22.022289,-9.6526804,9.6526804,0.55465001,3,0,0,3,1.5219281,4.7821221,27,3,-2.1474104,-0.65007842,0.69669789,2.0693455,-1.9559137,-0.53807992,0.80591482,2.2592115,-1.817862,-0.49986199,0.85431087,2.4032412,-0.75899506,-0.39088586,0.078933202,1.7970871,-0.55409592,-0.26386139,0.16445385,1.9748272,-0.40650788,-0.21605732,0.19305076,2.1060863,6,12,12,1,6,0,0,6,12,0,0,0,6,0,3.4641016,3.4641016,2,2,1,78.113998,6,0,0,6,0,0,0,0,0,0,0,6,4.2426405,4.2426405,3,3,0,0.91829586,3.5849626,24,2.1176472,0.3705489,-0.3705489,0.16666667,0.16666667,1,0.74180925,0,0,0.25819075,0,99.121742,1,0.74180925,0,0,0.25819075,0,99.121742,73.529427,0,0,25.592316,0,0.16666667,0.16666667,0,0,1,0,6,1,1,0,0,4.1666665,2.2222223,1.3333334,2.5822179,1.2154069,0.63938469,0.52307427,-1.3848799,0,-19636.898,-74993.836,21.32432,-9.3911695,9.3911695,0.36807999,14.560758,6.5592418,2.7499685,6.1999999e-005,0,-6.1999999e-005,0,177.96155,89.025703,88.935844,0,1.5093802,0,0,0,0,6,0,0,0,0,94.850967,0,0,0,-18513.518,-73135.844,23.45422,-9.7510595,9.7510595,0.39607,1.6866,0,0,0,0,0,0,0,105.85911,0,0,2.6442001,0,0,0,0,0,105.85911,0,0,252.55222,136.81033,115.74189,252.55222,0,50.893444,43.055981,21.068445,7.8374619,0.54171109,0.45828894,1,0,0.20151652,0.17048348,112.2355,0,0.60614592,99.121742,128.86995,0.043836016,0,2.7950783,1.1428602,0,0,0,0,0,0,408.25,213,175.375,173.875,165.875,131.5,37.375,6,6.5,0.5,6.5192022,6.5,0.5,6.5192022,-1.8082747,-1.7973223,-1.7955426,-0.96027476,-0.94932228,-0.94754261,1.089228,54.25,22.75,0,0,0,0,0,0,0,0,0.014001597,0.036932193,0.043836016,0.07709346,0.10780393,0.13193125,0.58259648,0.72728676,0.022759356,0.10376059,0,0,0,0,0,0,1.2230307,218.61676,267.375,396.375,71.75,0,0,0,0,0,0,342.125,49,0,0,0,0,0,0,0.82333595,0,1.4294927,1.4290168,0,94.875,1.906 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