@RELATION AP400_Training

@ATTRIBUTE class NUMERIC
@ATTRIBUTE MWt NUMERIC
@ATTRIBUTE MolVol NUMERIC
@ATTRIBUTE VMcGowan NUMERIC
@ATTRIBUTE N_Atoms NUMERIC
@ATTRIBUTE N_Carbon NUMERIC
@ATTRIBUTE N_Ntrgen NUMERIC
@ATTRIBUTE N_Oxygen NUMERIC
@ATTRIBUTE N_Sulfur NUMERIC
@ATTRIBUTE N_Fluorn NUMERIC
@ATTRIBUTE N_Chlorn NUMERIC
@ATTRIBUTE N_Bromin NUMERIC
@ATTRIBUTE N_Iodine NUMERIC
@ATTRIBUTE N_Halogen NUMERIC
@ATTRIBUTE N_Bonds NUMERIC
@ATTRIBUTE N_FrRotB NUMERIC
@ATTRIBUTE F_SgleB NUMERIC
@ATTRIBUTE F_DbleB NUMERIC
@ATTRIBUTE F_TpleB NUMERIC
@ATTRIBUTE F_AromB NUMERIC
@ATTRIBUTE F_AFRBWF NUMERIC
@ATTRIBUTE N_Rings NUMERIC
@ATTRIBUTE N_AromR NUMERIC
@ATTRIBUTE N_AlipR NUMERIC
@ATTRIBUTE N_Pisyms NUMERIC
@ATTRIBUTE N_IsolLP NUMERIC
@ATTRIBUTE Herndon NUMERIC
@ATTRIBUTE X0 NUMERIC
@ATTRIBUTE X1 NUMERIC
@ATTRIBUTE X2 NUMERIC
@ATTRIBUTE Kappa1 NUMERIC
@ATTRIBUTE Kappa2 NUMERIC
@ATTRIBUTE Kappa3 NUMERIC
@ATTRIBUTE Wiener NUMERIC
@ATTRIBUTE T_RDmtr NUMERIC
@ATTRIBUTE Blbn_J NUMERIC
@ATTRIBUTE Blbn_MSD NUMERIC
@ATTRIBUTE SsCH3 NUMERIC
@ATTRIBUTE SssCH2 NUMERIC
@ATTRIBUTE SsssCH NUMERIC
@ATTRIBUTE SssssC NUMERIC
@ATTRIBUTE SdCH2 NUMERIC
@ATTRIBUTE SdsCH NUMERIC
@ATTRIBUTE SdssC NUMERIC
@ATTRIBUTE SaaCH NUMERIC
@ATTRIBUTE SaasC NUMERIC
@ATTRIBUTE SaaaC NUMERIC
@ATTRIBUTE StCH NUMERIC
@ATTRIBUTE SddC NUMERIC
@ATTRIBUTE StsC NUMERIC
@ATTRIBUTE SsNH2 NUMERIC
@ATTRIBUTE SssNH NUMERIC
@ATTRIBUTE SsssN NUMERIC
@ATTRIBUTE SdsN NUMERIC
@ATTRIBUTE SaaN NUMERIC
@ATTRIBUTE SddsN NUMERIC
@ATTRIBUTE StN NUMERIC
@ATTRIBUTE SsOH NUMERIC
@ATTRIBUTE SssO NUMERIC
@ATTRIBUTE SsO- NUMERIC
@ATTRIBUTE SdO NUMERIC
@ATTRIBUTE SddssS NUMERIC
@ATTRIBUTE SsSH NUMERIC
@ATTRIBUTE SssS NUMERIC
@ATTRIBUTE SdssS NUMERIC
@ATTRIBUTE SdS NUMERIC
@ATTRIBUTE SaaS NUMERIC
@ATTRIBUTE SsF NUMERIC
@ATTRIBUTE SsCl NUMERIC
@ATTRIBUTE SsBr NUMERIC
@ATTRIBUTE SsI NUMERIC
@ATTRIBUTE SHsOH NUMERIC
@ATTRIBUTE SHsNH2 NUMERIC
@ATTRIBUTE SHssNH NUMERIC
@ATTRIBUTE SHsSH NUMERIC
@ATTRIBUTE SHCH_321 NUMERIC
@ATTRIBUTE SHdCH2 NUMERIC
@ATTRIBUTE SHdsCH NUMERIC
@ATTRIBUTE SHaaCH NUMERIC
@ATTRIBUTE SHtCH NUMERIC
@ATTRIBUTE AlHdrxl_-OH NUMERIC
@ATTRIBUTE ArHdrxl_-OH NUMERIC
@ATTRIBUTE Carbonyl_C=O NUMERIC
@ATTRIBUTE Ether___-O- NUMERIC
@ATTRIBUTE PriAmine_-NH2 NUMERIC
@ATTRIBUTE PriAmAli_-NH2 NUMERIC
@ATTRIBUTE PriAmAro_-NH2 NUMERIC
@ATTRIBUTE SecAmine_>NH NUMERIC
@ATTRIBUTE TerAmine_>N- NUMERIC
@ATTRIBUTE ArNitrog_=N- NUMERIC
@ATTRIBUTE Nitrile_C#N NUMERIC
@ATTRIBUTE Thiol___-SH NUMERIC
@ATTRIBUTE Sulfide_-S- NUMERIC
@ATTRIBUTE Oxime___=N-O- NUMERIC
@ATTRIBUTE Hdrzine_>N-N< NUMERIC
@ATTRIBUTE Sulfoxde_>S=O NUMERIC
@ATTRIBUTE Nitro___-NO2 NUMERIC
@ATTRIBUTE Sulfone_>S(=O)=O NUMERIC
@ATTRIBUTE Sulfite_-SO3< NUMERIC
@ATTRIBUTE Sulfate_-OSO3 NUMERIC
@ATTRIBUTE AlCbxyl_-COOH NUMERIC
@ATTRIBUTE Ester___C(=O)OC NUMERIC
@ATTRIBUTE Amide___C(=O)N< NUMERIC
@ATTRIBUTE Thioamd_C(=S)N< NUMERIC
@ATTRIBUTE Isothcnt_-N=C=S NUMERIC
@ATTRIBUTE Carbmte_>NC(=O)O< NUMERIC
@ATTRIBUTE M_CX NUMERIC
@ATTRIBUTE M_NO NUMERIC
@ATTRIBUTE M_PRX NUMERIC
@ATTRIBUTE M_UB NUMERIC
@ATTRIBUTE M_HB NUMERIC
@ATTRIBUTE M_POL NUMERIC
@ATTRIBUTE M_RNG NUMERIC
@ATTRIBUTE M_NO2 NUMERIC
@ATTRIBUTE M_NCS NUMERIC
@ATTRIBUTE H_AlAlco NUMERIC
@ATTRIBUTE H_AlAcid NUMERIC
@ATTRIBUTE H_Phenol NUMERIC
@ATTRIBUTE H_AlPyri NUMERIC
@ATTRIBUTE H_Nitrle NUMERIC
@ATTRIBUTE H_Nitro NUMERIC
@ATTRIBUTE H_MultiN NUMERIC
@ATTRIBUTE T_Rgrav NUMERIC
@ATTRIBUTE T_Rgeom NUMERIC
@ATTRIBUTE T_Radmax NUMERIC
@ATTRIBUTE T_Dipole NUMERIC
@ATTRIBUTE T_PSA NUMERIC
@ATTRIBUTE T_Grav3 NUMERIC
@ATTRIBUTE IHB NUMERIC
@ATTRIBUTE PHB NUMERIC
@ATTRIBUTE HBD NUMERIC
@ATTRIBUTE HBA NUMERIC
@ATTRIBUTE HBDo NUMERIC
@ATTRIBUTE HBAo NUMERIC
@ATTRIBUTE HBDn NUMERIC
@ATTRIBUTE HBAn NUMERIC
@ATTRIBUTE HBDch NUMERIC
@ATTRIBUTE HBAch NUMERIC
@ATTRIBUTE HBDoch NUMERIC
@ATTRIBUTE HBAoch NUMERIC
@ATTRIBUTE HBDnch NUMERIC
@ATTRIBUTE HBAnch NUMERIC
@ATTRIBUTE ABSQ NUMERIC
@ATTRIBUTE ABSQon NUMERIC
@ATTRIBUTE MaxQ NUMERIC
@ATTRIBUTE MinQ NUMERIC
@ATTRIBUTE NPA_ABSQ NUMERIC
@ATTRIBUTE NPA_AQon NUMERIC
@ATTRIBUTE NPA_AQh NUMERIC
@ATTRIBUTE NPA_AQc NUMERIC
@ATTRIBUTE NPA_MaxQ NUMERIC
@ATTRIBUTE NPA_MinQ NUMERIC
@ATTRIBUTE NPA_Q1 NUMERIC
@ATTRIBUTE NPA_Q2 NUMERIC
@ATTRIBUTE NPA_Q3 NUMERIC
@ATTRIBUTE NPA_Q4 NUMERIC
@ATTRIBUTE NPA_Q5 NUMERIC
@ATTRIBUTE NPA_Q6 NUMERIC
@ATTRIBUTE EEM_AFon NUMERIC
@ATTRIBUTE EEM_AFc NUMERIC
@ATTRIBUTE EEM_AFpl NUMERIC
@ATTRIBUTE EEM_AFnp NUMERIC
@ATTRIBUTE EEM_MaxF NUMERIC
@ATTRIBUTE EEM_XFon NUMERIC
@ATTRIBUTE EEM_NFon NUMERIC
@ATTRIBUTE EEM_XFh NUMERIC
@ATTRIBUTE EEM_XFc NUMERIC
@ATTRIBUTE EEM_NFc NUMERIC
@ATTRIBUTE EEM_XFpl NUMERIC
@ATTRIBUTE EEM_NFpl NUMERIC
@ATTRIBUTE EEM_XFnp NUMERIC
@ATTRIBUTE EEM_NFnp NUMERIC
@ATTRIBUTE EEM_F1 NUMERIC
@ATTRIBUTE EEM_F2 NUMERIC
@ATTRIBUTE EEM_F3 NUMERIC
@ATTRIBUTE EEM_F4 NUMERIC
@ATTRIBUTE EEM_F5 NUMERIC
@ATTRIBUTE EEM_F6 NUMERIC
@ATTRIBUTE Pi_ABSQ NUMERIC
@ATTRIBUTE Pi_AQo NUMERIC
@ATTRIBUTE Pi_AQn NUMERIC
@ATTRIBUTE Pi_AQc NUMERIC
@ATTRIBUTE Pi_MaxQ NUMERIC
@ATTRIBUTE Pi_MinQ NUMERIC
@ATTRIBUTE Pi_Q1 NUMERIC
@ATTRIBUTE Pi_Q2 NUMERIC
@ATTRIBUTE Pi_Q3 NUMERIC
@ATTRIBUTE Pi_Q4 NUMERIC
@ATTRIBUTE Pi_Q5 NUMERIC
@ATTRIBUTE Pi_Q6 NUMERIC
@ATTRIBUTE Pi_AFPlc NUMERIC
@ATTRIBUTE Pi_AFMic NUMERIC
@ATTRIBUTE Pi_MaxFPl NUMERIC
@ATTRIBUTE Pi_MaxFMi NUMERIC
@ATTRIBUTE Pi_FPl1 NUMERIC
@ATTRIBUTE Pi_FPl2 NUMERIC
@ATTRIBUTE Pi_FPl3 NUMERIC
@ATTRIBUTE Pi_FPl4 NUMERIC
@ATTRIBUTE Pi_FPl5 NUMERIC
@ATTRIBUTE Pi_FPl6 NUMERIC
@ATTRIBUTE Pi_FMi1 NUMERIC
@ATTRIBUTE Pi_FMi2 NUMERIC
@ATTRIBUTE Pi_FMi3 NUMERIC
@ATTRIBUTE Pi_FMi4 NUMERIC
@ATTRIBUTE Pi_FMi5 NUMERIC
@ATTRIBUTE Pi_FMi6 NUMERIC
@ATTRIBUTE EqualChi NUMERIC
@ATTRIBUTE EqualEta NUMERIC
@ATTRIBUTE Elephity NUMERIC
@ATTRIBUTE N_Electr NUMERIC
@ATTRIBUTE PolarizG NUMERIC
@ATTRIBUTE PolarizM NUMERIC
@ATTRIBUTE N_IoAcAt NUMERIC
@ATTRIBUTE N_IoBaAt NUMERIC
@ATTRIBUTE FAnion NUMERIC
@ATTRIBUTE FCation NUMERIC
@ATTRIBUTE FUnion NUMERIC
@ATTRIBUTE FZwitter NUMERIC
@ATTRIBUTE QAvgNeg NUMERIC
@ATTRIBUTE QAvgPos NUMERIC
@ATTRIBUTE F_NLP NUMERIC
@ATTRIBUTE F_HBP NUMERIC

@DATA
-0.12,78.11442,77,111,6,6,0,0,0,0,0,0,0,0,6,0,0,0,0,1,0,1,1,0,1,0,0.821379409,4.242640687,3,2.121320344,4.166666667,2.222222222,1.333333333,27,0.5,2,1.949358869,0,0,0,0,0,0,0,12,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6.31875,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,6,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1.258305739,1.258305739,1.258305739,0,0,10.05627308,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.744117317,0,6.20E-02,-6.20E-02,2.523911757,0,1.261955879,1.261955879,0.21032598,-0.21032598,0.265422107,-0.265422107,-0.132711053,-1.24E-16,0.132711053,0,0,0.819016898,0,0.819016898,0.136502816,0,0,3.02E-02,0.136502816,0.136502816,0,0,0.136502816,0.136502816,0.111798113,0.161207519,0.11076761,3.02E-02,2.73E-03,0,1.11E-15,0,0,1.11E-15,1.11E-16,-2.22E-16,0,1.11E-31,0,0,0,0,1,1,0.166666667,0.166666667,0.166666667,0.166666667,8.33E-02,0,0,0,0.166666667,0.166666667,8.33E-02,0,0,0,5.687544723,1.052696939,15.36442435,42,10.93640392,10.45205486,0,0,0,0,1,0,0,0,0,0
0.25,106.1685,119,165.42,8,8,0,0,0,0,0,0,0,0,8,0,0.25,0,0,0.75,0,1,1,0,1,0,0.821379409,5.983127663,3.7876937,3.365043969,6.125,2.52,1.8,62,0.625,2.192377158,2.449489743,4.193333333,0,0,0,0,0,0,8.481481481,2.658518519,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.984611111,0,0,4.351388889,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,8,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1.662166977,1.620185175,2.426748006,1.17E-15,0,10.98526896,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.831871391,0,6.23E-02,-5.88E-02,4.313210486,0,2.07219927,2.241011217,0.209901303,-0.630391502,9.30E-03,0.526643281,-0.479043864,-0.717052327,1.054975908,-0.777016819,0,0.793907035,0,0.793907035,0.13337956,0,0,2.19E-02,0.13337956,6.04E-02,0,0,0.13337956,6.04E-02,6.13E-02,0.120722441,0.129368915,6.69E-02,3.11E-02,0.015811521,0.070542985,0,0,0.070542985,1.76E-02,-8.82E-03,-4.67E-04,-4.67E-04,4.67E-04,0,0,0,1,1,0.25,0.328880668,0.125,0.125,0.125,0,0,0,0.127196593,0.127196593,0.122803407,0,0,0,5.758539951,0.759142479,21.84094769,58,15.33827706,14.1343349,0,0,0,0,1,0,0,0,0,0
0.25,92.14146,98,138.21,7,7,0,0,0,0,0,0,0,0,7,0,0.142857143,0,0,0.857142857,0,1,1,0,1,0,0.821379409,5.112884175,3.39384685,2.743182156,5.142857143,2.34375,1.5,42,0.571428571,2.12291795,2.182178902,2.083333333,0,0,0,0,0,0,10.26157407,1.321759259,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.48675,0,0,5.343069444,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,7,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,1.448511327,1.428571429,1.991615848,1.60E-02,0,10.54123902,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0.787994918,0,6.23E-02,-6.20E-02,3.423219556,0,1.666798966,1.75642059,0.211175073,-0.632918213,0.134967783,0.136397187,-0.354818485,-0.13227808,8.47E-02,0.129712065,0,0.804408696,0,0.804408696,0.154952716,0,0,2.55E-02,0.154952716,7.08E-02,0,0,0.154952716,7.08E-02,8.08E-02,0.138244289,0.124439615,6.10E-02,1.65E-02,1.74E-03,4.98E-02,0,0,4.98E-02,0.0237883,-9.40E-03,-4.65E-04,2.30E-04,-1.55E-04,0,0,0,1,1,0.25,0.331207981,0.125,0.125,0.125,0,0,0,0.126099033,0.126204565,0.123799243,0,0,0,5.728641441,0.882163708,18.60047769,50,13.13733953,12.29286528,0,0,0,0,1,0,0,0,0,0
1.25,134.22258,161,219.84,10,10,0,0,0,0,0,0,0,0,10,3,0.4,0,0,0.6,0.3,1,1,0,1,0,0.821379409,7.234204519,4.931851653,3.64626437,8.1,4.760330579,3.111111111,133,0.7,2.017237222,3.376388603,2.225138889,3.829610733,0,0,0,0,0,10.64955593,1.462361111,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.822096159,0,0,5.44321712,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0,10,0,0,3,0,0,0,0,0,0,0,0,0,0,0,0,2.298520506,2.264950331,3.768024019,0.246777152,0,12.0819027,0,0,0,0,0,0,0,0,0,0,0,0,0,0,1.096129774,0,6.23E-02,-6.49E-02,5.769501864,0,2.859646552,2.909855312,0.209721326,-0.597196489,0.69697815,-0.681411168,-6.19E-02,-0.204970107,0.35026807,-0.268246235,0,0.76615883,0,0.76615883,0.102072168,0,0,1.73E-02,0.102072168,5.05E-02,0,0,0.102072168,5.05E-02,5.45E-02,0.092355791,9.05E-02,6.96E-02,5.94E-02,4.69E-02,3.35E-02,0,0,3.35E-02,1.60E-02,-6.33E-03,-2.10E-04,1.04E-04,-7.02E-05,0,0,0,1,1,0.25,0.331884391,0.125,0.125,0.125,0,0,0,0.125741783,0.125788619,0.124212554,0,0,0,5.626750853,0.600096636,26.37935565,74,19.79114424,17.81839654,0,0,0,0,1,0,0,0,0,0
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