A_MAX_MLK:Maximum acceptor delocalizability defined by Milliken charges [(a.u)2/eV]	10078
D_MAX_MLK:Maximum donor delocalizability defined by Milliken charges [(a.u)2/eV]	10082
A_AVE_MLK:Averaged acceptor delocalizability defined by Milliken charges [(a.u)2/eV]
D_AVE_MLK:Averaged donor delocalizability defined by Milliken charges [(a.u)2/eV]
A_max:Maximum acceptor delocalizability [(a.u)2/eV]	10078
A_alpha_C:Acceptor delocalizability at alpha C atom [(a.u)2/eV]
D_max:Maximum donor delocalizability [(a.u)2/eV]	10082
A_AVE:Averaged acceptor delocalizability [(a.u)2/eV]
D_AVE:Averaged donor delocalizability [(a.u)2/eV]
ELECTRONEGATIVITY:electronegativity  1/2( E(HOMO)+E(LUMO) ) [eV]	10034
ENTROPY_FORMATION:formation entropy (quantum-chemical descriptor) [kcal/kmol.K]
PLANARITY:Planarity defined as a normalized sum of torsion angles between non-hydrogen atoms	10038
MOL._WEIGHT:Molecular weight [Da]
ZAGREB_M1:Topological index	10018
ZAGREB_M2:topological index	 10019
RANDIC_CHI:topological index	10009
INFO_CHI:topological index	10083
WIENER:topological index; half-sum of topological distances in molecular graphs	10008
INFO_WIENER:topological index	10080
BALABAN_J:topological index	10010
BALABAN_D2:topological index	10079
HOSOYA_Z:topological index
INFO_Z:topological index
logBCF_MaxTox:Related to acute toxicity of the chemicals	10016
logBCFmax:Related to bioconcentration	10017
KIER_&_HALL:topological index
IHAYA:topological index
MAX._DISTANCE:steric index; maximal distance in the molecule	10096
GEOM._WIENER:steric index; half-sum of geometric distances between non-hydrogen atoms [?]	10008
GEOM._INFO_WIENER:steric index	10036
IONIZ._POTENTIAL:quantum-chemical descriptor ( -E(HOMO) ) [eV]
VOLUME_POLARIZAB.:quantum-chemical descriptor (defines as a sum of atomic self-polarizabquantum-chemical descriptorilities) [m3]	10005
E_HOMO:quantum-chemical descriptor; the energy of the highest occupied molecular orbital [eV]	10032
Energy_LUMO:quantum-chemical descriptor; the energy of the lowest unoccupied molecular orbital [eV]	10033
E_GAP:quantum-chemical descriptor ( E(HOMO)-E(LUMO) ) [eV]	10031
DIPOLE_MOMENT:quantum-chemical descriptor [D]	10024
CALC._HEAT_FORM.:quantum-chemical descriptor [kcal/mol]	10020
PARTITION_COEFF:partition coefficients, calculated by atomic increments. []
MOLAR_REFRACT.I:molecular refraction, calculated by atomic increments. [m3/mol]	10030
MOLAR_REFRACT.II:molecular refraction, calculated by atomic increments. [m3/mol]	10030
VAN_D._WAALS_SUR.:van der Waals surface [A2]	10006
VAN_D._WAALS_VOL.:van der Waals volume [A3]	10043
DISTANCE:distance between specified atoms [?]
TWEAK:reserved to evoke directed tweak procedure
Log(Kow):log of 1-octanol-water partitioning coefficient	10028
SAS1.5:Solvent accessible surface; water (effective radius 1.5 ? ) accepted as solvent [A2]
N_Cycles:Number of the cycles in the specific structure	10086
N_Chiral:Number of the chiral centers in specific structure	10087
N_Double:Number of the double bonds in the specific structure	10088
N_Single:Number of the single bonds in the specific structure	10089
N_Skeletal:Number of the skeletals in the specific structure	10090
N_Sidechain:Number of the sidechains in the specific structure	10091
N_Atoms_Heavy:Number of atoms excluding hydrogen	10093
N_Bonds_Aromatic:Number of aromatic bonds	10094
N_Cyclic_Bonds:Number of cyclic bonds	10095
VdWSurf_PPSA1:Partial positive surface area of van der Waals surface [? (+SAi)] [A2]	10062
VdWSurf_PPSA2:Total charge weaghted PPSA of van der Waals surface [(? (+SAi))Q+T] [A2.(a.u.)]	10063
VdWSurf_PPSA3:Atomic charge weaghted PPSA of van der Waals surface [(? (+SAi))Q+i] [A2. (a.u.)]	10064
VdWSurf_PNSA1:Partial negative surface area of van der Waals surface [? (-SAi)] [A2]	10059
VdWSurf_PNSA2:Total charge weaghted PNSA of van der Waals surface [(? (-SAi))Q-T] [A2.(a.u.)]	10060
VdWSurf_PNSA3:Atomic charge weaghted PNSA of van der Waals surface [(? (-SAi))Q-i] [A2]	10061
VdWSurf_DPSA1:Difference between partial positively and negatively charged surface areas of van der Waals surface [PPSA1-PNSA1] [A2]	10050
VdWSurf_DPSA2:Difference between total charge weighted partial positive and negative surface areas of van der Waals surface [PPSA2-PNSA2] [A2]	10051
VdWSurf_DPSA3:Difference between atomic charge weighted partial positive and negative surface areas of van der Waals surface [PPSA3-PNSA3] [A2]	10052
VdWSurf_FPSA1:Fractional partial positive surface area of van der Waals surface [PPSA1/TMSA]	10056
VdWSurf_FPSA2:Fractional total charge weighted partial positive surface area of van der Waals surface [PPSA2/TMSA]	10057
VdWSurf_FPSA3:Fractional atomic charge weighted partial positive surface area of van der Waals surface [PPSA3/TMSA]	10058
VdWSurf_FNSA1:Fractional partial negative surface area of van der Waals surface [PNSA1/TMSA]	10053
VdWSurf_FNSA2:Fractional total charge weighted partial negative surface area of van der Waals surface [PNSA2/TMSA]	10054
VdWSurf_FNSA3:Fractional atomic charge weighted partial negative surface area of van der Waals surface [PNSA3/TMSA]	10055
VdWSurf_WPSA1:Surface weighted charged partial positive charged surface area of van der Waals surface [PPSA1*TMSA /1000]	10047
VdWSurf_WPSA2:Surface weighted charged partial positive charged surface area of van der Waals surface [PPSA2*TMSA /1000]	10048
VdWSurf_WPSA3:Surface weighted charged partial positive charged surface area of van der Waals surface [PPSA3*TMSA /1000]	10049
VdWSurf_WNSA1: Surface weighted charged partial negative charged surface area of van der Waals surface [PNSA1*TMSA /1000]	10044
VdWSurf_WNSA2: Surface weighted charged partial negative charged surface area of van der Waals surface [PNSA2*TMSA /1000]	10045
VdWSurf_WNSA3:Surface weighted charged partial negative charged surface area of van der Waals surface PNSA3*TMSA /1000]	10046
RPCG:Relative positive charge [(maximum atomic positive charge in the molecule)/(sum total of positive charges)	10040
RNCG:Relative negative charge [(maximum atomic negative charge in the molecule)/(sum total of negative charges)	10039
VdWSurf_RPCS:Relative positive charged surface area [SAmpos* RPCG]	10085
VdWSurf_RNCS:Relative negative charged surface area [SAmneg* RNCG]	10084
SASurf_PPSA1:Partial positive surface area of Solvent accessible surface [? (+SAi)] [A2]
SASurf_PPSA2:Total charge weaghted PPSA of Solvent accessible surface [(? (+SAi))Q+T] [A2.(a.u.)]
SASurf_PPSA3:Atomic charge weaghted PPSA of Solvent accessible surface [(? (+SAi))Q [A2.(a.u.)]
SASurf_PNSA1:Partial negative surface area of Solvent accessible surface [? (-SAi)] [A2]
SASurf_PNSA2:Total charge weaghted PNSA of Solvent accessible surface [(? (-SAi))Q-T] [A2.(a.u.)]
SASurf_PNSA3:Atomic charge weaghted PNSA of Solvent accessible surface [(? (-SAi))Q-i] [A2.(a.u.)]
SASurf_DPSA1:Difference between partial positively and negatively charged surface areas of Solvent accessible surface [PPSA1-PNSA1] [A2]
SASurf_DPSA2:Difference between total charge weighted partial positive and negative surface areas of Solvent accessible surface [PPSA2-PNSA2] [A2]
SASurf_DPSA3: Difference between atomic charge weighted partial positive and negative surface areas of Solvent accessible surface [PPSA3-PNSA3] [A2]
SASSurf_FPSA1:Fractional partial positive surface area of Solvent accessible surface [PPSA1/TMSA]
SASSurf_FPSA2:Fractional total charge weighted partial positive surface area of Solvent accessible surface [PPSA2/TMSA]
SASSurf_FPSA3:Fractional atomic charge weighted partial positive surface area of Solvent accessible surface [PPSA3/TMSA]
SASSurf_FNSA1:Fractional partial negative surface area of Solvent accessible surface [PNSA1/TMSA]
SASSurf_FNSA2:Fractional total charge weighted partial negative surface area of Solvent accessible surface [PNSA2/TMSA]
SASSurf_FNSA3:Fractional atomic charge weighted partial negative surface area of Solvent accessible surface [PNSA3/TMSA]
SASSurf_WPSA1:Surface weighted charged partial positive charged surface area of Solvent accessible surface [PPSA1*TMSA /1000]
SASSurf_WPSA2:Surface weighted charged partial positive charged surface area of Solvent accessible surface [PPSA2*TMSA /1000]
SASSurf_WPSA3:Surface weighted charged partial positive charged surface area of Solvent accessible surface [PPSA3*TMSA /1000]
SASSurf_WNSA1: Surface weighted charged partial negative charged surface area of Solvent accessible surface [PNSA1*TMSA /1000]
SASSurf_WNSA2: Surface weighted charged partial negative charged surface area of Solvent accessible surface [PNSA2*TMSA /1000]
SASSurf_WNSA3:Surface weighted charged partial negative charged surface area of Solvent accessible surface PNSA3*TMSA /1000]
SASSurf_RPCS:Relative positive charged surface area [SAmpos* RPCG]
SASSurf_RNCS:Relative negative charged surface area [SAmneg* RNCG]
Diammin:Minimum diameter [?]	10023
Diameff:Effective cross-section diameter [?]	10021
Diammax:Maximum diameter [?]	10022
SVWPPSA:Sum of Van der Waals partial positive surface area [A2]
SVWNPSA:Sum of Van der Waals partial negative surface area [A2]	10097
SSASPPSA:Sum of solvent accessible partial positive surface area [A2]	10098
SSASNPSA:Sum of solvent accessible partial negative surface area [A2]
A_min:Minimum acceptor delocalizability [(a.u)2/eV]
D_min:Minimum donor delocalizability [(a.u)2/eV]
B_ord_min:Minimum bond order
Q_max:Maximum charge of specific atom [a.u.]
Q_min:Minimum charge of specific atom [a.u.]
Danish_WEB_PARAMETERS: The next list contained parameter from Danish WEB DB
AIR%:Mackay (I) Air
AIR%3:Mackay (III) Air
ALGCALC:Algae (Selen.) EC50 mg/l QSAR prediction
AOPOH50D:Atmosph. oxidation (OH)
AOPOZDAY:Atmosph. ox. (Ozone)
BCFBINT:logBCF1 (Bintien)
BCFSYR:logBCF2 (Syracuse)
BPN:Boiling point oC
BPP1:Syracure BPP Linear(A)
BPP2:Syracure BPP Non-linear(A)
BPP3:Syracure BPP Ultimate(B)
BPP4:Syracure BPP Primary (B)
CPMCALC:CPDB Mouse TD50 mg/kg QSAR prediction
CPRCALC:CPDB Rat TD50 mg/kg QSAR prediction
DAPHCALC:Daphnia m. LC50 mg/l QSAR prediction
GIABSLO:% G.I. abs. for 1 mg dose
HENRY:Henry's const. atm-m3/Mole
HYDRO50%D:Hydrolysis
LOGKOC:LogKoc
LOGKOW:LogP oct/water:
MBPP1:Syracuse MITI Linerar (A)
MBPP2:Syracuse MITI Non-linerar (A)
MCFHCALC:Fath. minn. LC50 mg/l (QSAR prediction)
MOLWT:Molecular wt.
MPN:Melting point (oC)
NPOLBFISH:LC50 mg/l for Bintein Non-polar narcosis
NPOLSFISH:LC50 mg/l) for Syracuse Non polar narcosis
POLARBFISH:LC50 mg/l for Bintein Polar narcosis
POLSFISH:LC50 mg/l) for Syracuse Polar narcosis
SATCONMGL:Max.sat.vap.conc. mg/l@20C
SED%3:Mackay (III) Sediment
SEDIMENT%:Mackay (I) Sediment
SOIL%:Mackay (I) Soil
SOIL%3:Mackay (III) Soil
SOLMGLH2O:Solubility mg/l
TETRCALC:Tetrahym p. IG50 mg/l QSAR prediction
VAPMMHG:Vapour press. mmHG
WATER%:Mackay (I) Water
WATER%3:Mackay (III) Water
ALGQUAL:Algae (Selen.) EC50 mg/l Inside model domain(y/n)
ARHCALC:ArH Receptor binding QSAR prediction
ARHQUAL:ArH Receptor binding Inside model domain(y/n)
CPMQUAL:CPDB Mouse TD50 mg/kg Inside model domain(y/n)
CPRQUAL:CPDB Rat TD50 mg/kg Inside model domain(y/n)
DAPHQUAL:Daphnia m. LC50 mg/l Inside model domain(y/n)
DERMAL:Dermal abs.mg/cm2/event
MCAIRCALC:Respiratory sensitization QSAR prediction
MCAIRQUAL:Respiratory sensitization Inside model domain(y/n)
MCALCALC:Skin sensitization QSAR prediction
MCALQUAL:Skin sensitization Inside model domain(y/n)
MCAMCALC:Ames test (Salmonella) QSAR prediction
MCAMQUAL:Ames test (Salmonella) Inside model domain(y/n)
MCCMCALC:Mouse, COMET assay QSAR prediction
MCCMQUAL:Mouse, COMET assay Inside model domain(y/n)
MCCRCALC:Chrom. abber. (CHO) QSAR prediction
MCCRQUAL:Chrom. abber. (CHO) Inside model domain(y/n)
MCDLCALC:Rodent, Dom. Lethal QSAR prediction
MCDLQUAL:Rodent, Dom. Lethal Inside model domain(y/n)
MCDNCALC:DNA react. (Ashby fragments) QSAR prediction
MCDNQUAL:DNA react. (Ashby fragments) Inside model domain(y/n)
MCEACALC:Receptor binding (1) QSAR prediction
MCEAQUAL:Receptor binding (1) Inside model domain(y/n)
MCEBCALC:Receptor binding (2) QSAR prediction
MCEBQUAL:Receptor binding (2) Inside model domain(y/n)
MCF1CALC:FDA Cancer Male Rat QSAR prediction
MCF1QUAL:FDA Cancer Male Rat Inside model domain(y/n)
MCF2CALC:FDA Cancer Female Rat QSAR prediction
MCF2QUAL:FDA Cancer Female Rat Inside model domain(y/n)
MCF3CALC:FDA Cancer Male Mouse QSAR prediction
MCF3QUAL:FDA Cancer Male Mouse Inside model domain(y/n)
MCF4CALC:FDA Cancer Female Mouse QSAR prediction
MCF4QUAL:FDA Cancer Female Mouse Inside model domain(y/n)
MCF5CALC:CDER Propriatary MR QSAR prediction
MCF5QUAL:CDER Propriatary MR Inside model domain(y/n)
MCF6CALC:CDER Propriatary FR QSAR prediction
MCF6QUAL:CDER Propriatary FR Inside model domain(y/n)
MCF7CALC:CDER Propriatary MM QSAR prediction
MCF7QUAL:CDER Propriatary MM Inside model domain(y/n)
MCF8CALC:CDER Propriatary FM QSAR prediction
MCF8QUAL:CDER Propriatary FM Inside model domain(y/n)
MCFHQUAL:Fath. minn. LC50 mg/l (Inside model domain (y/n))
MCHGCALC:HGPRT (CHO) QSAR prediction
MCHGQUAL:HGPRT (CHO) Inside model domain(y/n)
MCLSCALC:CPDB Liver specific  QSAR prediction
MCLSQUAL:CPDB Liver specific Inside model domain(y/n)
MCML2CALC:Mouse lymphoma QSAR prediction
MCML2QUAL:Mouse lymphoma Inside model domain (y/n)
MCRPCALC:Reporter gene assay QSAR prediction
MCRPQUAL:Reporter gene assay Inside model domain (y/n)
MCS9CALC:Direct, -S9 (Ames) QSAR prediction
MCS9QUAL:Direct, -S9 (Ames) Inside model domain(y/n)
MCSCCALC:Mouse, SCE bone m. QSAR prediction
MCSCQUAL:Mouse, SCE bone m. Inside model domain (y/n)
MCSHCALC:Cell transform. (SHE) QSAR prediction
MCSHQUAL:Cell transform. (SHE) Inside model domain(y/n)
MCSLCALC:Dros. SL-Rec. Lethal QSAR preiction
MCSLQUAL:Dros. SL-Rec. Lethal Inside model domain(y/n)
MCTERCALC:Teratogenicity (FDA TERIS) QSAR prediction
MCTERQUAL:Teratogenicity (FDA TERIS) Inside model domain (y/n)
MCUDCALC:UDS (Rat hepatocyte) QSAR prediction
MCUDQUAL:UDS (Rat hepatocyte) Inside model domain(y/n)
MITICALC:DEPA Multicase READYQSAR Prediction (PoS=Ready)
MITIQUAL:DEPA Multicase READY Inside model domain(y/n)
MN2CALC:Mouse micronucleus QSAR preiction
MN2QUAL:Mouse micronucleus Inside model domain(y/n)
PGBPCALC:Base-pair (Ames) QSAR prediction
PGBPQUAL:Base-pair (Ames) Inside model domain(y/n)
PGFSCALC:Frame-shift (Ames) QSAR prediction
PGFSQUAL:Frame-shift (Ames) Inside model domai(y/n)
PGPTCALC:Rev.>10xCtrl. (Ames) QSAR prediction
PGPTQUAL:Rev.>10xCtrl. (Ames) Inside model domain (y/n)
RULE5:Bioavail. (Rule of 5)
SKNCALC:Severe skin irritation QSAR prediction
SKNQUAL:Severe skin irritation Inside model domain(y/n)
TETRQUAL:Tetrahym p. IG50 mg/l Inside model domain(y/n)
WaterSolubility_FR:Water Solubility data	10077
WaterSolubility_Exp:Water Solubility experimental data from EXPWSOL.DB, USEPA
POP_HOMO: Atom parameter	10002
POP_LUMO: Atom parameter	10003
DONOR_DLC: Atom parameter	 10025
ACCEPT_DLC: Atom parameter	 10011
Hardness: Measure of electron redistribution	10037
Softness: Measure of electron redistribution	10041
Electrophilicity: Measure of electron redistribution	10035
VWACWN:Local atomic index	10071
VWACWP:Local atomic index	10072
VWPNSA:Local atomic distance	10073
VWPPSA:Local atomic distance	10074
POLAR:Local atomic index
LOG_Kp:Empirical index	10076
WIENER_normalized:Topological index	10069
PLANARITY_conjugate:Topological index	10070
Exp_log(Kow):Experimental value from from EPISiute
Q:Local charge of the atom	10065
BOND_ORDER:Local index	10081
