分子描述符含义解释

DescriptorJavaClass,Descriptor,Description,Class

AcidicGroupCountDescriptor,nAcid,"Numberofacidicgroups.ThelistofacidicgroupsisdefinedbytheseSMARTS""$([O;H1]-[C,S,P]=O)"",""$([*;-;!$(*~[*;+])])"",""$([NH](S(=O)=O)C(F)(F)F)"",and""$(n1nnnc1)""originallypresentedinJOELib",2D

ALOGPDescriptor,ALogP,Ghose-CrippenLogKow,2D

,ALogP2,SquareofALogP,2D

,AMR,Molarrefractivity,2D

APolDescriptor,apol,Sumoftheatomicpolarizabilities(includingimplicithydrogens),2D

AromaticAtomsCountDescriptor,naAromAtom,Numberofaromaticatoms,2D

AromaticBondsCountDescriptor,nAromBond,Numberofaromaticbonds,2D

AtomCountDescriptor,nAtom,Numberofatoms,2D

,nHeavyAtom,Numberofheavyatoms(i.e.nothydrogen),2D

,nH,Numberofhydrogenatoms,2D

,nB,Numberofboronatoms,2D

,nC,Numberofcarbonatoms,2D

,nN,Numberofnitrogenatoms,2D

,nO,Numberofoxygenatoms,2D

,nS,Numberofsulphuratoms,2D

,nP,Numberofphosphorusatoms,2D

,nF,Numberoffluorineatoms,2D

,nCl,Numberofchlorineatoms,2D

,nBr,Numberofbromineatoms,2D

,nI,Numberofiodineatoms,2D

,nX,"Numberofhalogenatoms(F,Cl,Br,I,At,Uus)",2D

AutocorrelationDescriptorCharge,ATSc1,"ATSautocorrelationdescriptor,weightedbycharges",2D

,ATSc2,"ATSautocorrelationdescriptor,weightedbycharges",2D

,ATSc3,"ATSautocorrelationdescriptor,weightedbycharges",2D

,ATSc4,"ATSautocorrelationdescriptor,weightedbycharges",2D

,ATSc5,"ATSautocorrelationdescriptor,weightedbycharges",2D

AutocorrelationDescriptorMass,ATSm1,"ATSautocorrelationdescriptor,weightedbyscaledatomicmass",2D

,ATSm2,"ATSautocorrelationdescriptor,weightedbyscaledatomicmass",2D

,ATSm3,"ATSautocorrelationdescriptor,weightedbyscaledatomicmass",2D

,ATSm4,"ATSautocorrelationdescriptor,weightedbyscaledatomicmass",2D

,ATSm5,"ATSautocorrelationdescriptor,weightedbyscaledatomicmass",2D

AutocorrelationDescriptorPolarizability,ATSp1,"ATSautocorrelationdescriptor,weightedbypolarizability",2D

,ATSp2,"ATSautocorrelationdescriptor,weightedbypolarizability",2D

,ATSp3,"ATSautocorrelationdescriptor,weightedbypolarizability",2D

,ATSp4,"ATSautocorrelationdescriptor,weightedbypolarizability",2D

,ATSp5,"ATSautocorrelationdescriptor,weightedbypolarizability",2D

BasicGroupCountDescriptor,nBase,"Numberofbasicgroups.ThelistofbasicgroupsisdefinedbythisSMARTS""[$([NH2]-[CX4])]"",""[$([NH](-[CX4])-[CX4])]"",""[$(N(-[CX4])(-[CX4])-[CX4])]"",""[$([*;+;!$(*~[*;-])])]"",""[$(N=C-N)]"",and""[$(N-C=N)]""originallypresentedinJOELib",2D

BCUTDescriptor,BCUTw-1l,nhighlowestatomweightedBCUTS,2D

,BCUTw-1h,nlowhighestatomweightedBCUTS,2D

,BCUTc-1l,nhighlowestpartialchargeweightedBCUTS,2D

,BCUTc-1h,nlowhighestpartialchargeweightedBCUTS,2D

,BCUTp-1l,nhighlowestpolarizabilityweightedBCUTS,2D

,BCUTp-1h,nlowhighestpolarizabilityweightedBCUTS,2D

BondCountDescriptor,nBonds,Numberofbonds(excludingbondswithhydrogen),2D

,nBonds2,Totalnumberofbonds(includingbondstohydrogens),2D

,nBondsS,Numberofsinglebonds(includingbondswithhydrogen),2D

,nBondsS2,"Totalnumberofsinglebonds(includingbondstohydrogens,excludingaromaticbonds)",2D

,nBondsS3,Totalnumberofsinglebonds(excludingbondstohydrogensandaromaticbonds),2D

,nBondsD,Numberofdoublebonds,2D

,nBondsD2,Totalnumberofdoublebonds(excludingbondstoaromaticbonds),2D

,nBondsT,Numberoftriplebonds,2D

,nBondsQ,Numberofquadruplebonds,2D

,nBondsM,Totalnumberofbondsthathavebondordergreaterthanone(aromaticbondshavebondorder1.5).,2D

BPolDescriptor,bpol,Sumoftheabsolutevalueofthedifferencebetweenatomicpolarizabilitiesofallbondedatomsinthemolecule(includingimplicithydrogens),2D

CarbonTypesDescriptor,C1SP1,Triplyboundcarbonboundtooneothercarbon,2D

,C2SP1,Triplyboundcarbonboundtotwoothercarbons,2D

,C1SP2,Doublyhoundcarbonboundtooneothercarbon,2D

,C2SP2,Doublyboundcarbonboundtotwoothercarbons,2D

,C3SP2,Doublyboundcarbonboundtothreeothercarbons,2D

,C1SP3,Singlyboundcarbonboundtooneothercarbon,2D

,C2SP3,Singlyboundcarbonboundtotwoothercarbons,2D

,C3SP3,Singlyboundcarbonboundtothreeothercarbons,2D

,C4SP3,Singlyboundcarbonboundtofourothercarbons,2D

ChiChainDescriptor,SCH-3,"Simplechain,order3",2D

,SCH-4,"Simplechain,order4",2D

,SCH-5,"Simplechain,order5",2D

,SCH-6,"Simplechain,order6",2D

,SCH-7,"Simplechain,order7",2D

,VCH-3,"Valencechain,order3",2D

,VCH-4,"Valencechain,order4",2D

,VCH-5,"Valencechain,order5",2D

,VCH-6,"Valencechain,order6",2D

,VCH-7,"Valencechain,order7",2D

ChiClusterDescriptor,SC-3,"Simplecluster,order3",2D

,SC-4,"Simplecluster,order4",2D

,SC-5,"Simplecluster,order5",2D

,SC-6,"Simplecluster,order6",2D

,VC-3,"Valencecluster,order3",2D

,VC-4,"Valencecluster,order4",2D

,VC-5,"Valencecluster,order5",2D

,VC-6,"Valencecluster,order6",2D

ChiPathClusterDescriptor,SPC-4,"Simplepathcluster,order4",2D

,SPC-5,"Simplepathcluster,order5",2D

,SPC-6,"Simplepathcluster,order6",2D

,VPC-4,"Valencepathcluster,order4",2D

,VPC-5,"Valencepathcluster,order5",2D

,VPC-6,"Valencepathcluster,order6",2D

ChiPathDescriptor,SP-0,"Simplepath,order0",2D

,SP-1,"Simplepath,order1",2D

,SP-2,"Simplepath,order2",2D

,SP-3,"Simplepath,order3",2D

,SP-4,"Simplepath,order4",2D

,SP-5,"Simplepath,order5",2D

,SP-6,"Simplepath,order6",2D

,SP-7,"Simplepath,order7",2D

,VP-0,"Valencepath,order0",2D

,VP-1,"Valencepath,order1",2D

,VP-2,"Valencepath,order2",2D

,VP-3,"Valencepath,order3",2D

,VP-4,"Valencepath,order4",2D

,VP-5,"Valencepath,order5",2D

,VP-6,"Valencepath,order6",2D

,VP-7,"Valencepath,order7",2D

CrippenDescriptor,CrippenLogP,Crippen'sLogP,2D

,CrippenMR,Crippen'smolarrefractivity,2D

EccentricConnectivityIndexDescriptor,ECCEN,Atopologicaldescriptorcombiningdistanceandadjacencyinformation,2D

ElectrotopologicalStateAtomTypeDescriptor,nHBd,CountofE-Statesfor(strong)HydrogenBonddonors,2D

,nwHBd,CountofE-StatesforweakHydrogenBonddonors,2D

,nHBa,CountofE-Statesfor(strong)HydrogenBondacceptors,2D

,nwHBa,CountofE-StatesforweakHydrogenBondacceptors,2D

,nHBint2,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength2,2D

,nHBint3,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength3,2D

,nHBint4,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength4,2D

,nHBint5,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength5,2D

,nHBint6,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength6,2D

,nHBint7,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength7,2D

,nHBint8,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength8,2D

,nHBint9,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength9,2D

,nHBint10,CountofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength10,2D

,nHsOH,Countofatom-typeHE-State:-OH,2D

,nHdNH,Countofatom-typeHE-State:=NH,2D

,nHsSH,Countofatom-typeHE-State:-SH,2D

,nHsNH2,Countofatom-typeHE-State:-NH2,2D

,nHssNH,Countofatom-typeHE-State:-NH-,2D

,nHaaNH,Countofatom-typeHE-State::NH:,2D

,nHsNH3p,Countofatom-typeHE-State:-NH3+,2D

,nHssNH2p,Countofatom-typeHE-State:-NH2-+,2D

,nHsssNHp,Countofatom-typeHE-State:>NH-+,2D

,nHtCH,Countofatom-typeHE-State:#CH,2D

,nHdCH2,Countofatom-typeHE-State:=CH2,2D

,nHdsCH,Countofatom-typeHE-State:=CH-,2D

,nHaaCH,Countofatom-typeHE-State::CH:,2D

,nHCHnX,Countofatom-typeHE-State:CHnX,2D

,nHCsats,"Countofatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,nHCsatu,Countofatom-typeHE-State:H

onCsp3bondedtounsaturatedC,2D

,nHAvin,Countofatom-typeHE-State:H

onCvinylbondedtoCaromatic,2D

,nHother,"Countofatom-typeHE-State:H

onaaCH,dCH2ordsCH",2D

,nHmisc,"Countofatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,nsLi,Countofatom-typeE-State:-Li,2D

,nssBe,Countofatom-typeE-State:-Be-,2D

,nssssBem,Countofatom-typeE-State:>Be<-2,2D

,nsBH2,Countofatom-typeE-State:-BH2,2D

,nssBH,Countofatom-typeE-State:-BH-,2D

,nsssB,Countofatom-typeE-State:-B<,2D

,nssssBm,Countofatom-typeE-State:>B<-,2D

,nsCH3,Countofatom-typeE-State:-CH3,2D

,ndCH2,Countofatom-typeE-State:=CH2,2D

,nssCH2,Countofatom-typeE-State:-CH2-,2D

,ntCH,Countofatom-typeE-State:#CH,2D

,ndsCH,Countofatom-typeE-State:=CH-,2D

,naaCH,Countofatom-typeE-State::CH:,2D

,nsssCH,Countofatom-typeE-State:>CH-,2D

,nddC,Countofatom-typeE-State:=C=,2D

,ntsC,Countofatom-typeE-State:#C-,2D

,ndssC,Countofatom-typeE-State:=C<,2D

,naasC,Countofatom-typeE-State::C:-,2D

,naaaC,Countofatom-typeE-State:::C:,2D

,nssssC,Countofatom-typeE-State:>C<,2D

,nsNH3p,Countofatom-typeE-State:-NH3+,2D

,nsNH2,Countofatom-typeE-State:-NH2,2D

,nssNH2p,Countofatom-typeE-State:-NH2-+,2D

,ndNH,Countofatom-typeE-State:=NH,2D

,nssNH,Countofatom-typeE-State:-NH-,2D

,naaNH,Countofatom-typeE-State::NH:,2D

,ntN,Countofatom-typeE-State:#N,2D

,nsssNHp,Countofatom-typeE-State:>NH-+,2D

,ndsN,Countofatom-typeE-State:=N-,2D

,naaN,Countofatom-typeE-State::N:,2D

,nsssN,Countofatom-typeE-State:>N-,2D

,nddsN,Countofatom-typeE-State:-N<<,2D

,naasN,Countofatom-typeE-State::N:-,2D

,nssssNp,Countofatom-typeE-State:>N<+,2D

,nsOH,Countofatom-typeE-State:-OH,2D

,ndO,Countofatom-typeE-State:=O,2D

,nssO,Countofatom-typeE-State:-O-,2D

,naaO,Countofatom-typeE-State::O:,2D

,naOm,Countofatom-typeE-State::O-0.5,2D

,nsOm,Countofatom-typeE-State:-O-,2D

,nsF,Countofatom-typeE-State:-F,2D

,nsSiH3,Countofatom-typeE-State:-SiH3,2D

,nssSiH2,Countofatom-typeE-State:-SiH2-,2D

,nsssSiH,Countofatom-typeE-State:>SiH-,2D

,nssssSi,Countofatom-typeE-State:>Si<,2D

,nsPH2,Countofatom-typeE-State:-PH2,2D

,nssPH,Countofatom-typeE-State:-PH-,2D

,nsssP,Countofatom-typeE-State:>P-,2D

,ndsssP,Countofatom-typeE-State:->P=,2D

,nddsP,Countofatom-typeE-State:-=P=,2D

,nsssssP,Countofatom-typeE-State:->P<,2D

,nsSH,Countofatom-typeE-State:-SH,2D

,ndS,Countofatom-typeE-State:=S,2D

,nssS,Countofatom-typeE-State:-S-,2D

,naaS,Countofatom-typeE-State:aSa,2D

,ndssS,Countofatom-typeE-State:>S=,2D

,nddssS,Countofatom-typeE-State:>S==,2D

,nssssssS,Countofatom-typeE-State:>S<<,2D

,nSm,Countofatom-typeE-State:-S-,2D

,nsCl,Countofatom-typeE-State:-Cl,2D

,nsGeH3,Countofatom-typeE-State:-GeH3,2D

,nssGeH2,Countofatom-typeE-State:-GeH2-,2D

,nsssGeH,Countofatom-typeE-State:>GeH-,2D

,nssssGe,Countofatom-typeE-State:>Ge<,2D

,nsAsH2,Countofatom-typeE-State:-AsH2,2D

,nssAsH,Countofatom-typeE-State:-AsH-,2D

,nsssAs,Countofatom-typeE-State:>As-,2D

,ndsssAs,Countofatom-typeE-State:->As=,2D

,nddsAs,Countofatom-typeE-State:-=As=,2D

,nsssssAs,Countofatom-typeE-State:->As<,2D

,nsSeH,Countofatom-typeE-State:-SeH,2D

,ndSe,Countofatom-typeE-State:=Se,2D

,nssSe,Countofatom-typeE-State:-Se-,2D

,naaSe,Countofatom-typeE-State:aSea,2D

,ndssSe,Countofatom-typeE-State:>Se=,2D

,nssssssSe,Countofatom-typeE-State:>Se<<,2D

,nddssSe,Countofatom-typeE-State:-=Se=-,2D

,nsBr,Countofatom-typeE-State:-Br,2D

,nsSnH3,Countofatom-typeE-State:-SnH3,2D

,nssSnH2,Countofatom-typeE-State:-SnH2-,2D

,nsssSnH,Countofatom-typeE-State:>SnH-,2D

,nssssSn,Countofatom-typeE-State:>Sn<,2D

,nsI,Countofatom-typeE-State:-I,2D

,nsPbH3,Countofatom-typeE-State:-PbH3,2D

,nssPbH2,Countofatom-typeE-State:-PbH2-,2D

,nsssPbH,Countofatom-typeE-State:>PbH-,2D

,nssssPb,Countofatom-typeE-State:>Pb<,2D

,SHBd,SumofE-Statesfor(strong)HydrogenBonddonors,2D

,SwHBd,SumofE-StatesforweakHydrogenBonddonors,2D

,SHBa,SumofE-Statesfor(strong)HydrogenBondacceptors,2D

,SwHBa,SumofE-StatesforweakHydrogenBondacceptors,2D

,SHBint2,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength2,2D

,SHBint3,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength3,2D

,SHBint4,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength4,2D

,SHBint5,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength5,2D

,SHBint6,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength6,2D

,SHBint7,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength7,2D

,SHBint8,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength8,2D

,SHBint9,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength9,2D

,SHBint10,SumofE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength10,2D

,SHsOH,Sumofatom-typeHE-State:-OH,2D

,SHdNH,Sumofatom-typeHE-State:=NH,2D

,SHsSH,Sumofatom-typeHE-State:-SH,2D

,SHsNH2,Sumofatom-typeHE-State:-NH2,2D

,SHssNH,Sumofatom-typeHE-State:-NH-,2D

,SHaaNH,Sumofatom-typeHE-State::NH:,2D

,SHsNH3p,Sumofatom-typeHE-State:-NH3+,2D

,SHssNH2p,Sumofatom-typeHE-State:-NH2-+,2D

,SHsssNHp,Sumofatom-typeHE-State:>NH-+,2D

,SHtCH,Sumofatom-typeHE-State:#CH,2D

,SHdCH2,Sumofatom-typeHE-State:=CH2,2D

,SHdsCH,Sumofatom-typeHE-State:=CH-,2D

,SHaaCH,Sumofatom-typeHE-State::CH:,2D

,SHCHnX,Sumofatom-typeHE-State:CHnX,2D

,SHCsats,Sumofatom-typeHE-State:HonCsp3bondedtosaturatedC,2D

,SHCsatu,Sumofatom-typeHE-State:H

onCsp3bondedtounsaturatedC,2D

,SHAvin,Sumofatom-typeHE-State:H

onCvinylbondedtoCaromatic,2D

,SHother,"Sumofatom-typeHE-State:H

onaaCH,dCH2ordsCH",2D

,SHmisc,"Sumofatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,SsLi,Sumofatom-typeE-State:-Li,2D

,SssBe,Sumofatom-typeE-State:-Be-,2D

,SssssBem,Sumofatom-typeE-State:>Be<-2,2D

,SsBH2,Sumofatom-typeE-State:-BH2,2D

,SssBH,Sumofatom-typeE-State:-BH-,2D

,SsssB,Sumofatom-typeE-State:-B<,2D

,SssssBm,Sumofatom-typeE-State:>B<-,2D

,SsCH3,Sumofatom-typeE-State:-CH3,2D

,SdCH2,Sumofatom-typeE-State:=CH2,2D

,SssCH2,Sumofatom-typeE-State:-CH2-,2D

,StCH,Sumofatom-typeE-State:#CH,2D

,SdsCH,Sumofatom-typeE-State:=CH-,2D

,SaaCH,Sumofatom-typeE-State::CH:,2D

,SsssCH,Sumofatom-typeE-State:>CH-,2D

,SddC,Sumofatom-typeE-State:=C=,2D

,StsC,Sumofatom-typeE-State:#C-,2D

,SdssC,Sumofatom-typeE-State:=C<,2D

,SaasC,Sumofatom-typeE-State::C:-,2D

,SaaaC,Sumofatom-typeE-State:::C:,2D

,SssssC,Sumofatom-typeE-State:>C<,2D

,SsNH3p,Sumofatom-typeE-State:-NH3+,2D

,SsNH2,Sumofatom-typeE-State:-NH2,2D

,SssNH2p,Sumofatom-typeE-State:-NH2-+,2D

,SdNH,Sumofatom-typeE-State:=NH,2D

,SssNH,Sumofatom-typeE-State:-NH-,2D

,SaaNH,Sumofatom-typeE-State::NH:,2D

,StN,Sumofatom-typeE-State:#N,2D

,SsssNHp,Sumofatom-typeE-State:>NH-+,2D

,SdsN,Sumofatom-typeE-State:=N-,2D

,SaaN,Sumofatom-typeE-State::N:,2D

,SsssN,Sumofatom-typeE-State:>N-,2D

,SddsN,Sumofatom-typeE-State:-N<<,2D

,SaasN,Sumofatom-typeE-State::N:-,2D

,SssssNp,Sumofatom-typeE-State:>N<+,2D

,SsOH,Sumofatom-typeE-State:-OH,2D

,SdO,Sumofatom-typeE-State:=O,2D

,SssO,Sumofatom-typeE-State:-O-,2D

,SaaO,Sumofatom-typeE-State::O:,2D

,SaOm,Sumofatom-typeE-State::O-0.5,2D

,SsOm,Sumofatom-typeE-State:-O-,2D

,SsF,Sumofatom-typeE-State:-F,2D

,SsSiH3,Sumofatom-typeE-State:-SiH3,2D

,SssSiH2,Sumofatom-typeE-State:-SiH2-,2D

,SsssSiH,Sumofatom-typeE-State:>SiH-,2D

,SssssSi,Sumofatom-typeE-State:>Si<,2D

,SsPH2,Sumofatom-typeE-State:-PH2,2D

,SssPH,Sumofatom-typeE-State:-PH-,2D

,SsssP,Sumofatom-typeE-State:>P-,2D

,SdsssP,Sumofatom-typeE-State:->P=,2D

,SddsP,Sumofatom-typeE-State:-=P=,2D

,SsssssP,Sumofatom-typeE-State:->P<,2D

,SsSH,Sumofatom-typeE-State:-SH,2D

,SdS,Sumofatom-typeE-State:=S,2D

,SssS,Sumofatom-typeE-State:-S-,2D

,SaaS,Sumofatom-typeE-State:aSa,2D

,SdssS,Sumofatom-typeE-State:>S=,2D

,SddssS,Sumofatom-typeE-State:>S==,2D

,SssssssS,Sumofatom-typeE-State:>S<<,2D

,SSm,Sumofatom-typeE-State:-S-,2D

,SsCl,Sumofatom-typeE-State:-Cl,2D

,SsGeH3,Sumofatom-typeE-State:-GeH3,2D

,SssGeH2,Sumofatom-typeE-State:-GeH2-,2D

,SsssGeH,Sumofatom-typeE-State:>GeH-,2D

,SssssGe,Sumofatom-typeE-State:>Ge<,2D

,SsAsH2,Sumofatom-typeE-State:-AsH2,2D

,SssAsH,Sumofatom-typeE-State:-AsH-,2D

,SsssAs,Sumofatom-typeE-State:>As-,2D

,SdsssAs,Sumofatom-typeE-State:->As=,2D

,SddsAs,Sumofatom-typeE-State:-=As=,2D

,SsssssAs,Sumofatom-typeE-State:->As<,2D

,SsSeH,Sumofatom-typeE-State:-SeH,2D

,SdSe,Sumofatom-typeE-State:=Se,2D

,SssSe,Sumofatom-typeE-State:-Se-,2D

,SaaSe,Sumofatom-typeE-State:aSea,2D

,SdssSe,Sumofatom-typeE-State:>Se=,2D

,SssssssSe,Sumofatom-typeE-State:>Se<<,2D

,SddssSe,Sumofatom-typeE-State:-=Se=-,2D

,SsBr,Sumofatom-typeE-State:-Br,2D

,SsSnH3,Sumofatom-typeE-State:-SnH3,2D

,SssSnH2,Sumofatom-typeE-State:-SnH2-,2D

,SsssSnH,Sumofatom-typeE-State:>SnH-,2D

,SssssSn,Sumofatom-typeE-State:>Sn<,2D

,SsI,Sumofatom-typeE-State:-I,2D

,SsPbH3,Sumofatom-typeE-State:-PbH3,2D

,SssPbH2,Sumofatom-typeE-State:-PbH2-,2D

,SsssPbH,Sumofatom-typeE-State:>PbH-,2D

,SssssPb,Sumofatom-typeE-State:>Pb<,2D

,minHBd,MinimumE-Statesfor(strong)HydrogenBonddonors,2D

,minwHBd,MinimumE-StatesforweakHydrogenBonddonors,2D

,minHBa,MinimumE-Statesfor(strong)HydrogenBondacceptors,2D

,minwHBa,MinimumE-StatesforweakHydrogenBondacceptors,2D

,minHBint2,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength2,2D

,minHBint3,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength3,2D

,minHBint4,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength4,2D

,minHBint5,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength5,2D

,minHBint6,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength6,2D

,minHBint7,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength7,2D

,minHBint8,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength8,2D

,minHBint9,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength9,2D

,minHBint10,MinimumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength10,2D

,minHsOH,Minimumatom-typeHE-State:-OH,2D

,minHdNH,Minimumatom-typeHE-State:=NH,2D

,minHsSH,Minimumatom-typeHE-State:-SH,2D

,minHsNH2,Minimumatom-typeHE-State:-NH2,2D

,minHssNH,Minimumatom-typeHE-State:-NH-,2D

,minHaaNH,Minimumatom-typeHE-State::NH:,2D

,minHsNH3p,Minimumatom-typeHE-State:-NH3+,2D

,minHssNH2p,Minimumatom-typeHE-State:-NH2-+,2D

,minHsssNHp,Minimumatom-typeHE-State:>NH-+,2D

,minHtCH,Minimumatom-typeHE-State:#CH,2D

,minHdCH2,Minimumatom-typeHE-State:=CH2,2D

,minHdsCH,Minimumatom-typeHE-State:=CH-,2D

,minHaaCH,Minimumatom-typeHE-State::CH:,2D

,minHCHnX,Minimumatom-typeHE-State:CHnX,2D

,minHCsats,"Minimumatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,minHCsatu,Minimumatom-typeHE-State:H

onCsp3bondedtounsaturatedC,2D

,minHAvin,Minimumatom-typeHE-State:H

onCvinylbondedtoCaromatic,2D

,minHother,"Minimumatom-typeHE-State:H

onaaCH,dCH2ordsCH",2D

,minHmisc,"Minimumatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,minsLi,Minimumatom-typeE-State:-Li,2D

,minssBe,Minimumatom-typeE-State:-Be-,2D

,minssssBem,Minimumatom-typeE-State:>Be<-2,2D

,minsBH2,Minimumatom-typeE-State:-BH2,2D

,minssBH,Minimumatom-typeE-State:-BH-,2D

,minsssB,Minimumatom-typeE-State:-B<,2D

,minssssBm,Minimumatom-typeE-State:>B<-,2D

,minsCH3,Minimumatom-typeE-State:-CH3,2D

,mindCH2,Minimumatom-typeE-State:=CH2,2D

,minssCH2,Minimumatom-typeE-State:-CH2-,2D

,mintCH,Minimumatom-typeE-State:#CH,2D

,mindsCH,Minimumatom-typeE-State:=CH-,2D

,minaaCH,Minimumatom-typeE-State::CH:,2D

,minsssCH,Minimumatom-typeE-State:>CH-,2D

,minddC,Minimumatom-typeE-State:=C=,2D

,mintsC,Minimumatom-typeE-State:#C-,2D

,mindssC,Minimumatom-typeE-State:=C<,2D

,minaasC,Minimumatom-typeE-State::C:-,2D

,minaaaC,Minimumatom-typeE-State:::C:,2D

,minssssC,Minimumatom-typeE-State:>C<,2D

,minsNH3p,Minimumatom-typeE-State:-NH3+,2D

,minsNH2,Minimumatom-typeE-State:-NH2,2D

,minssNH2p,Minimumatom-typeE-State:-NH2-+,2D

,mindNH,Minimumatom-typeE-State:=NH,2D

,minssNH,Minimumatom-typeE-State:-NH-,2D

,minaaNH,Minimumatom-typeE-State::NH:,2D

,mintN,Minimumatom-typeE-State:#N,2D

,minsssNHp,Minimumatom-typeE-State:>NH-+,2D

,mindsN,Minimumatom-typeE-State:=N-,2D

,minaaN,Minimumatom-typeE-State::N:,2D

,minsssN,Minimumatom-typeE-State:>N-,2D

,minddsN,Minimumatom-typeE-State:-N<<,2D

,minaasN,Minimumatom-typeE-State::N:-,2D

,minssssNp,Minimumatom-typeE-State:>N<+,2D

,minsOH,Minimumatom-typeE-State:-OH,2D

,mindO,Minimumatom-typeE-State:=O,2D

,minssO,Minimumatom-typeE-State:-O-,2D

,minaaO,Minimumatom-typeE-State::O:,2D

,minaOm,Minimumatom-typeE-State::O-0.5,2D

,minsOm,Minimumatom-typeE-State:-O-,2D

,minsF,Minimumatom-typeE-State:-F,2D

,minsSiH3,Minimumatom-typeE-State:-SiH3,2D

,minssSiH2,Minimumatom-typeE-State:-SiH2-,2D

,minsssSiH,Minimumatom-typeE-State:>SiH-,2D

,minssssSi,Minimumatom-typeE-State:>Si<,2D

,minsPH2,Minimumatom-typeE-State:-PH2,2D

,minssPH,Minimumatom-typeE-State:-PH-,2D

,minsssP,Minimumatom-typeE-State:>P-,2D

,mindsssP,Minimumatom-typeE-State:->P=,2D

,minddsP,Minimumatom-typeE-State:-=P=,2D

,minsssssP,Minimumatom-typeE-State:->P<,2D

,minsSH,Minimumatom-typeE-State:-SH,2D

,mindS,Minimumatom-typeE-State:=S,2D

,minssS,Minimumatom-typeE-State:-S-,2D

,minaaS,Minimumatom-typeE-State:aSa,2D

,mindssS,Minimumatom-typeE-State:>S=,2D

,minddssS,Minimumatom-typeE-State:>S==,2D

,minssssssS,Minimumatom-typeE-State:>S<<,2D

,minSm,Minimumatom-typeE-State:-S-,2D

,minsCl,Minimumatom-typeE-State:-Cl,2D

,minsGeH3,Minimumatom-typeE-State:-GeH3,2D

,minssGeH2,Minimumatom-typeE-State:-GeH2-,2D

,minsssGeH,Minimumatom-typeE-State:>GeH-,2D

,minssssGe,Minimumatom-typeE-State:>Ge<,2D

,minsAsH2,Minimumatom-typeE-State:-AsH2,2D

,minssAsH,Minimumatom-typeE-State:-AsH-,2D

,minsssAs,Minimumatom-typeE-State:>As-,2D

,mindsssAs,Minimumatom-typeE-State:->As=,2D

,minddsAs,Minimumatom-typeE-State:-=As=,2D

,minsssssAs,Minimumatom-typeE-State:->As<,2D

,minsSeH,Minimumatom-typeE-State:-SeH,2D

,mindSe,Minimumatom-typeE-State:=Se,2D

,minssSe,Minimumatom-typeE-State:-Se-,2D

,minaaSe,Minimumatom-typeE-State:aSea,2D

,mindssSe,Minimumatom-typeE-State:>Se=,2D

,minssssssSe,Minimumatom-typeE-State:>Se<<,2D

,minddssSe,Minimumatom-typeE-State:-=Se=-,2D

,minsBr,Minimumatom-typeE-State:-Br,2D

,minsSnH3,Minimumatom-typeE-State:-SnH3,2D

,minssSnH2,Minimumatom-typeE-State:-SnH2-,2D

,minsssSnH,Minimumatom-typeE-State:>SnH-,2D

,minssssSn,Minimumatom-typeE-State:>Sn<,2D

,minsI,Minimumatom-typeE-State:-I,2D

,minsPbH3,Minimumatom-typeE-State:-PbH3,2D

,minssPbH2,Minimumatom-typeE-State:-PbH2-,2D

,minsssPbH,Minimumatom-typeE-State:>PbH-,2D

,minssssPb,Minimumatom-typeE-State:>Pb<,2D

,maxHBd,MaximumE-Statesfor(strong)HydrogenBonddonors,2D

,maxwHBd,MaximumE-StatesforweakHydrogenBonddonors,2D

,maxHBa,MaximumE-Statesfor(strong)HydrogenBondacceptors,2D

,maxwHBa,MaximumE-StatesforweakHydrogenBondacceptors,2D

,maxHBint2,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength2,2D

,maxHBint3,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength3,2D

,maxHBint4,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength4,2D

,maxHBint5,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength5,2D

,maxHBint6,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength6,2D

,maxHBint7,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength7,2D

,maxHBint8,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength8,2D

,maxHBint9,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength9,2D

,maxHBint10,MaximumE-StatedescriptorsofstrengthforpotentialHydrogenBondsofpathlength10,2D

,maxHsOH,Maximumatom-typeHE-State:-OH,2D

,maxHdNH,Maximumatom-typeHE-State:=NH,2D

,maxHsSH,Maximumatom-typeHE-State:-SH,2D

,maxHsNH2,Maximumatom-typeHE-State:-NH2,2D

,maxHssNH,Maximumatom-typeHE-State:-NH-,2D

,maxHaaNH,Maximumatom-typeHE-State::NH:,2D

,maxHsNH3p,Maximumatom-typeHE-State:-NH3+,2D

,maxHssNH2p,Maximumatom-typeHE-State:-NH2-+,2D

,maxHsssNHp,Maximumatom-typeHE-State:>NH-+,2D

,maxHtCH,Maximumatom-typeHE-State:#CH,2D

,maxHdCH2,Maximumatom-typeHE-State:=CH2,2D

,maxHdsCH,Maximumatom-typeHE-State:=CH-,2D

,maxHaaCH,Maximumatom-typeHE-State::CH:,2D

,maxHCHnX,Maximumatom-typeHE-State:CHnX,2D

,maxHCsats,"Maximumatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,maxHCsatu,Maximumatom-typeHE-State:H

onCsp3bondedtounsaturatedC,2D

,maxHAvin,Maximumatom-typeHE-State:H

onCvinylbondedtoCaromatic,2D

,maxHother,"Maximumatom-typeHE-State:H

onaaCH,dCH2ordsCH",2D

,maxHmisc,"Maximumatom-typeHE-State:H

bondedtoB,Si,P,Ge,As,Se,SnorPb",2D

,maxsLi,Maximumatom-typeE-State:-Li,2D

,maxssBe,Maximumatom-typeE-State:-Be-,2D

,maxssssBem,Maximumatom-typeE-State:>Be<-2,2D

,maxsBH2,Maximumatom-typeE-State:-BH2,2D

,maxssBH,Maximumatom-typeE-State:-BH-,2D

,maxsssB,Maximumatom-typeE-State:-B<,2D

,maxssssBm,Maximumatom-typeE-State:>B<-,2D

,maxsCH3,Maximumatom-typeE-State:-CH3,2D

,maxdCH2,Maximumatom-typeE-State:=CH2,2D

,maxssCH2,Maximumatom-typeE-State:-CH2-,2D

,maxtCH,Maximumatom-typeE-State:#CH,2D

,maxdsCH,Maximumatom-typeE-State:=CH-,2D

,maxaaCH,Maximumatom-typeE-State::CH:,2D

,maxsssCH,Maximumatom-typeE-State:>CH-,2D

,maxddC,Maximumatom-typeE-State:=C=,2D

,maxtsC,Maximumatom-typeE-State:#C-,2D

,maxdssC,Maximumatom-typeE-State:=C<,2D

,maxaasC,Maximumatom-typeE-State::C:-,2D

,maxaaaC,Maximumatom-typeE-State:::C:,2D

,maxssssC,Maximumatom-typeE-State:>C<,2D

,maxsNH3p,Maximumatom-typeE-State:-NH3+,2D

,maxsNH2,Maximumatom-typeE-State:-NH2,2D

,maxssNH2p,Maximumatom-typeE-State:-NH2-+,2D

,maxdNH,Maximum