False None False = Number RHF RHF PWC AM1 AM1 Molecule H_Count,He_Count,Li_Count,Be_Count,B_Count,C_Count,N_Count,O_Count,F_Count,Ne_Count,Na_Count,Mg_Count,Al_Count,Si_Count,P_Count,S_Count,Cl_Count,Ar_Count,K_Count,Ca_Count,Sc_Count,Ti_Count,V_Count,Cr_Count,Mn_Count,Fe_Count,Co_Count,Ni_Count,Cu_Count,Zn_Count,Ga_Count,Ge_Count,As_Count,Se_Count,Br_Count,Kr_Count,Rb_Count,Sr_Count,Y_Count,Zr_Count,Nb_Count,Mo_Count,Tc_Count,Ru_Count,Rh_Count,Pd_Count,Ag_Count,Cd_Count,In_Count,Sn_Count,Sb_Count,Te_Count,I_Count,Xe_Count,Cs_Count,Ba_Count,La_Count,Ce_Count,Pr_Count,Nd_Count,Pm_Count,Sm_Count,Eu_Count,Gd_Count,Tb_Count,Dy_Count,Ho_Count,Er_Count,Tm_Count,Yb_Count,Lu_Count,Hf_Count,Ta_Count,W_Count,Re_Count,Os_Count,Ir_Count,Pt_Count,Au_Count,Hg_Count,Tl_Count,Pb_Count,Bi_Count,Po_Count,At_Count,Rn_Count,Fr_Count,Ra_Count,Ac_Count,Th_Count,Pa_Count,U_Count,Np_Count,Pu_Count,Am_Count,Cm_Count,Bk_Count,Cf_Count,Es_Count,Fm_Count,Md_Count,No_Count,Lr_Count,Z_Count,R_Count,X_Count,Q_Count,A_Count,AA_Count,NN_Count,Energy,Minimized_Energy,Strain_Energy,Molecular_Formula,FormalCharge,CoordDimension,IsChiral,AverageBondLength,Molecular_Weight,Molecular_Mass,Molecular_Solubility,PhiAngle,PsiAngle,PhiAngle_Atoms,PsiAngle_Atoms,VSA_AtomicAreas,VSA_AlogP,VSA_MR,VSA_PartialCharge,logD,Apol,RadOfGyration,Num_Atoms,Num_Bonds,Num_Hydrogens,Num_ExplicitHydrogens,Num_PositiveAtoms,Num_NegativeAtoms,Num_RingBonds,Num_RotatableBonds,Num_AromaticBonds,Num_BridgeBonds,Num_Rings,Num_AromaticRings,Num_RingAssemblies,Num_Rings3,Num_Rings4,Num_Rings5,Num_Rings6,Num_Rings7,Num_Rings8,Num_Rings9Plus,Num_Chains,Num_ChainAssemblies,Num_Fragments,Num_StereoAtoms,Num_StereoBonds,Num_TrueStereoAtoms,Num_AtomClasses,Num_Macro_Chains,Num_Macro_Residues,Num_TerminalRotomers,Num_SpiroAtoms,Num_BridgeHeadAtoms,Num_MetalAtoms,Num_H_Acceptors,Num_H_Donors,Num_H_Acceptors_Lipinski,Num_H_Donors_Lipinski,HBA_Count,HBD_Count,NPlusO_Count,Organic_Count,Molecular_SurfaceArea,Molecular_PolarSurfaceArea,Molecular_FractionalPolarSurfaceArea,Molecular_SASA,Molecular_PolarSASA,Molecular_FractionalPolarSASA,Molecular_Volume,Molecular_SAVol,JX,JY,Wiener,Zagreb,CHI_0,CHI_1,CHI_2,CHI_3_P,CHI_3_C,CHI_3_CH,CHI_V_0,CHI_V_1,CHI_V_2,CHI_V_3_P,CHI_V_3_C,CHI_V_3_CH,IC,BIC,CIC,SIC,IAC_Total,IAC_Mean,V_ADJ_mag,V_DIST_mag,V_ADJ_equ,V_DIST_equ,E_ADJ_mag,E_DIST_mag,E_ADJ_equ,E_DIST_equ,Kappa_1,Kappa_2,Kappa_3,Kappa_1_AM,Kappa_2_AM,Kappa_3_AM,PHI,SC_0,SC_1,SC_2,SC_3_P,SC_3_C,SC_3_PC,ES_Sum_sCH3,ES_Sum_dCH2,ES_Sum_ssCH2,ES_Sum_tCH,ES_Sum_dsCH,ES_Sum_aaCH,ES_Sum_sssCH,ES_Sum_ddC,ES_Sum_tsC,ES_Sum_dssC,ES_Sum_aasC,ES_Sum_aaaC,ES_Sum_ssssC,ES_Sum_sNH3,ES_Sum_sNH2,ES_Sum_ssNH2,ES_Sum_dNH,ES_Sum_ssNH,ES_Sum_aaNH,ES_Sum_tN,ES_Sum_sssNH,ES_Sum_dsN,ES_Sum_aaN,ES_Sum_sssN,ES_Sum_ddsN,ES_Sum_aasN,ES_Sum_ssssN,ES_Sum_sOH,ES_Sum_dO,ES_Sum_ssO,ES_Sum_aaO,ES_Sum_sF,ES_Sum_sPH2,ES_Sum_ssPH,ES_Sum_sssP,ES_Sum_dsssP,ES_Sum_sssssP,ES_Sum_sSH,ES_Sum_dS,ES_Sum_ssS,ES_Sum_aaS,ES_Sum_dssS,ES_Sum_ddssS,ES_Sum_sCl,ES_Sum_sBr,ES_Sum_sI,ES_Sum_sLi,ES_Sum_ssBe,ES_Sum_ssssBe,ES_Sum_ssBH,ES_Sum_sssB,ES_Sum_ssssB,ES_Sum_sSiH3,ES_Sum_ssSiH2,ES_Sum_sssSiH,ES_Sum_ssssSi,ES_Sum_sGeH3,ES_Sum_ssGeH2,ES_Sum_sssGeH,ES_Sum_ssssGe,ES_Sum_sAsH2,ES_Sum_ssAsH,ES_Sum_sssAs,ES_Sum_sssdAs,ES_Sum_sssssAs,ES_Sum_sSeH,ES_Sum_dSe,ES_Sum_ssSe,ES_Sum_aaSe,ES_Sum_dssSe,ES_Sum_ddssSe,ES_Sum_sSnH3,ES_Sum_ssSnH2,ES_Sum_sssSnH,ES_Sum_ssssSn,ES_Sum_sPbH3,ES_Sum_ssPbH2,ES_Sum_sssPbH,ES_Sum_ssssPb,ES_Count_sCH3,ES_Count_dCH2,ES_Count_ssCH2,ES_Count_tCH,ES_Count_dsCH,ES_Count_aaCH,ES_Count_sssCH,ES_Count_ddC,ES_Count_tsC,ES_Count_dssC,ES_Count_aasC,ES_Count_aaaC,ES_Count_ssssC,ES_Count_sNH3,ES_Count_sNH2,ES_Count_ssNH2,ES_Count_dNH,ES_Count_ssNH,ES_Count_aaNH,ES_Count_tN,ES_Count_sssNH,ES_Count_dsN,ES_Count_aaN,ES_Count_sssN,ES_Count_ddsN,ES_Count_aasN,ES_Count_ssssN,ES_Count_sOH,ES_Count_dO,ES_Count_ssO,ES_Count_aaO,ES_Count_sF,ES_Count_sPH2,ES_Count_ssPH,ES_Count_sssP,ES_Count_dsssP,ES_Count_sssssP,ES_Count_sSH,ES_Count_dS,ES_Count_ssS,ES_Count_aaS,ES_Count_dssS,ES_Count_ddssS,ES_Count_sCl,ES_Count_sBr,ES_Count_sI,ES_Count_sLi,ES_Count_ssBe,ES_Count_ssssBe,ES_Count_ssBH,ES_Count_sssB,ES_Count_ssssB,ES_Count_sSiH3,ES_Count_ssSiH2,ES_Count_sssSiH,ES_Count_ssssSi,ES_Count_sGeH3,ES_Count_ssGeH2,ES_Count_sssGeH,ES_Count_ssssGe,ES_Count_sAsH2,ES_Count_ssAsH,ES_Count_sssAs,ES_Count_sssdAs,ES_Count_sssssAs,ES_Count_sSeH,ES_Count_dSe,ES_Count_ssSe,ES_Count_aaSe,ES_Count_dssSe,ES_Count_ddssSe,ES_Count_sSnH3,ES_Count_ssSnH2,ES_Count_sssSnH,ES_Count_ssssSn,ES_Count_sPbH3,ES_Count_ssPbH2,ES_Count_sssPbH,ES_Count_ssssPb,Estate_Keys_Properties,Estate_Keys,Estate_Counts_Properties,Dipole_mag,Dipole_X,Dipole_Y,Dipole_Z,Jurs_SASA,Jurs_PPSA_1,Jurs_PNSA_1,Jurs_DPSA_1,Jurs_PPSA_2,Jurs_PNSA_2,Jurs_DPSA_2,Jurs_PPSA_3,Jurs_PNSA_3,Jurs_DPSA_3,Jurs_FPSA_1,Jurs_FNSA_1,Jurs_FPSA_2,Jurs_FNSA_2,Jurs_FPSA_3,Jurs_FNSA_3,Jurs_WPSA_1,Jurs_WNSA_1,Jurs_WPSA_2,Jurs_WNSA_2,Jurs_WPSA_3,Jurs_WNSA_3,Jurs_RPCG,Jurs_RNCG,Jurs_RPCS,Jurs_RNCS,Jurs_TPSA,Jurs_TASA,Jurs_RPSA,Jurs_RASA,PMI_mag,PMI_X,PMI_Y,PMI_Z,Shadow_XY,Shadow_XZ,Shadow_YZ,Shadow_XYfrac,Shadow_XZfrac,Shadow_YZfrac,Shadow_nu,Shadow_Xlength,Shadow_Ylength,Shadow_Zlength exp True True 1 True True localhost,localhost,localhost 2,2,1 Coarse False Total_Energy_VAMP,Electronic_Energy_VAMP,Heat_of_Formation_VAMP,HOMO_Eigenvalue_VAMP,LUMO_Eigenvalue_VAMP,Molecular_Surface_Area_VAMP,Molecular_Point_Group_VAMP,Dipole_Mag_VAMP,Dipole_Components_VAMP,Quadrupole_Components_VAMP,Octupole_Components_VAMP,Mean_Polarizability_VAMP,Propgen_Outputs_VAMP Total_Energy_VAMP,Electronic_Energy_VAMP,Heat_of_Formation_VAMP,HOMO_Eigenvalue_VAMP,LUMO_Eigenvalue_VAMP,Molecular_Surface_Area_VAMP,Molecular_Point_Group_VAMP,Dipole_Mag_VAMP,Dipole_Components_VAMP,Quadrupole_Components_VAMP,Octupole_Components_VAMP,Mean_Polarizability_VAMP,Propgen_Outputs_VAMP Mean,StdDev,N,Min,Max Geometry Optimization Geometry Optimization True True DS20_QSAR 1100 K_QSAR