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diff CADDSuite-1.6/data/QSAR/dragon_descriptors.txt @ 10:eda78e0f5df6 draft default tip
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| author | marcel |
|---|---|
| date | Sun, 30 Nov 2014 03:46:08 -0500 |
| parents | 488032d372e1 |
| children |
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--- a/CADDSuite-1.6/data/QSAR/dragon_descriptors.txt Sat Dec 15 13:16:40 2012 -0500 +++ /dev/null Thu Jan 01 00:00:00 1970 +0000 @@ -1,1665 +0,0 @@ -MW molecular weight -AMW average molecular weight -Sv sum of atomic van der Waals volumes (scaled on Carbon atom) -Se sum of atomic Sanderson electronegativities (scaled on Carbon atom) -Sp sum of atomic polarizabilities (scaled on Carbon atom) -Ss sum of Kier-Hall electrotopological states -Mv mean atomic van der Waals volume (scaled on Carbon atom) -Me mean atomic Sanderson electronegativity (scaled on Carbon atom) -Mp mean atomic polarizability (scaled on Carbon atom) -Ms mean electrotopological state -nAT number of atoms -nSK number of non-H atoms -nBT number of bonds -nBO number of non-H bonds -nBM number of multiple bonds -SCBO sum of conventional bond orders (H-depleted) -ARR aromatic ratio -nCIC number of rings -nCIR number of circuits -RBN number of rotatable bonds -RBF rotatable bond fraction -nDB number of double bonds -nTB number of triple bonds -nAB number of aromatic bonds -nH number of Hydrogen atoms -nC number of Carbon atoms -nN number of Nitrogen atoms -nO number of Oxygen atoms -nP number of Phosphorous atoms -nS number of Sulfur atoms -nF number of Fluorine atoms -nCL number of Chlorine atoms -nBR number of Bromine atoms -nI number of Iodine atoms -nB number of Boron atoms -nHM number of heavy atoms -nX number of halogen atoms -nR03 number of 3-membered rings -nR04 number of 4-membered rings -nR05 number of 5-membered rings -nR06 number of 6-membered rings -nR07 number of 7-membered rings -nR08 number of 8-membered rings -nR09 number of 9-membered rings -nR10 number of 10-membered rings -nR11 number of 11-membered rings -nR12 number of 12-membered rings -nBnz number of benzene-like rings -ZM1 first Zagreb index M1 -ZM1V first Zagreb index by valence vertex degrees -ZM2 second Zagreb index M2 -ZM2V second Zagreb index by valence vertex degrees -Qindex Quadratic index -SNar Narumi simple topological index (log) -HNar Narumi harmonic topological index -GNar Narumi geometric topological index -Xt Total structure connectivity index -Dz Pogliani index -Ram ramification index -Pol polarity number -LPRS log of product of row sums (PRS) -VDA average vertex distance degree -MSD mean square distance index (Balaban) -SMTI Schultz Molecular Topological Index (MTI) -SMTIV Schultz MTI by valence vertex degrees -GMTI Gutman Molecular Topological Index -GMTIV Gutman MTI by valence vertex degrees -Xu Xu index -SPI superpendentic index -W Wiener W index -WA mean Wiener index -Har Harary H index -Har2 square reciprocal distance sum index -QW quasi-Wiener index (Kirchhoff number) -TI1 first Mohar index TI1 -TI2 second Mohar index TI2 -STN spanning tree number (log) -HyDp hyper-distance-path index -RHyDp reciprocal hyper-distance-path index -w detour index -ww hyper-detour index -Rww reciprocal hyper-detour index -D/D distance/detour index -Wap all-path Wiener index -WhetZ Wiener-type index from Z weighted distance matrix (Barysz matrix) -Whetm Wiener-type index from mass weighted distance matrix -Whetv Wiener-type index from van der Waals weighted distance matrix -Whete Wiener-type index from electronegativity weighted distance matrix -Whetp Wiener-type index from polarizability weighted distance matrix -J Balaban distance connectivity index -JhetZ Balaban-type index from Z weighted distance matrix (Barysz matrix) -Jhetm Balaban-type index from mass weighted distance matrix -Jhetv Balaban-type index from van der Waals weighted distance matrix -Jhete Balaban-type index from electronegativity weighted distance matrix -Jhetp Balaban-type index from polarizability weighted distance matrix -MAXDN maximal electrotopological negative variation -MAXDP maximal electrotopological positive variation -DELS molecular electrotopological variation -TIE E-state topological parameter -S0K Kier symmetry index -S1K 1-path Kier alpha-modified shape index -S2K 2-path Kier alpha-modified shape index -S3K 3-path Kier alpha-modified shape index -PHI Kier flexibility index -BLI Kier benzene-likeliness index -PW2 path/walk 2 - Randic shape index -PW3 path/walk 3 - Randic shape index -PW4 path/walk 4 - Randic shape index -PW5 path/walk 5 - Randic shape index -PJI2 2D Petitjean shape index -CSI eccentric connectivity index -ECC eccentricity -AECC average eccentricity -DECC eccentric -MDDD mean distance degree deviation -UNIP unipolarity -CENT centralization -VAR variation -BAC Balaban centric index -Lop Lopping centric index -ICR radial centric information index -D/Dr03 distance/detour ring index of order 3 -D/Dr04 distance/detour ring index of order 4 -D/Dr05 distance/detour ring index of order 5 -D/Dr06 distance/detour ring index of order 6 -D/Dr07 distance/detour ring index of order 7 -D/Dr08 distance/detour ring index of order 8 -D/Dr09 distance/detour ring index of order 9 -D/Dr10 distance/detour ring index of order 10 -D/Dr11 distance/detour ring index of order 11 -D/Dr12 distance/detour ring index of order 12 -T(N..N) sum of topological distances between N..N -T(N..O) sum of topological distances between N..O -T(N..S) sum of topological distances between N..S -T(N..P) sum of topological distances between N..P -T(N..F) sum of topological distances between N..F -T(N..Cl) sum of topological distances between N..Cl -T(N..Br) sum of topological distances between N..Br -T(N..I) sum of topological distances between N..I -T(O..O) sum of topological distances between O..O -T(O..S) sum of topological distances between O..S -T(O..P) sum of topological distances between O..P -T(O..F) sum of topological distances between O..F -T(O..Cl) sum of topological distances between O..Cl -T(O..Br) sum of topological distances between O..Br -T(O..I) sum of topological distances between O..I -T(S..S) sum of topological distances between S..S -T(S..P) sum of topological distances between S..P -T(S..F) sum of topological distances between S..F -T(S..Cl) sum of topological distances between S..Cl -T(S..Br) sum of topological distances between S..Br -T(S..I) sum of topological distances between S..I -T(P..P) sum of topological distances between P..P -T(P..F) sum of topological distances between P..F -T(P..Cl) sum of topological distances between P..Cl -T(P..Br) sum of topological distances between P..Br -T(P..I) sum of topological distances between P..I -T(F..F) sum of topological distances between F..F -T(F..Cl) sum of topological distances between F..Cl -T(F..Br) sum of topological distances between F..Br -T(F..I) sum of topological distances between F..I -T(Cl..Cl) sum of topological distances between Cl..Cl -T(Cl..Br) sum of topological distances between Cl..Br -T(Cl..I) sum of topological distances between Cl..I -T(Br..Br) sum of topological distances between Br..Br -T(Br..I) sum of topological distances between Br..I -T(I..I) sum of topological distances between I..I -MWC01 molecular walk count of order 01 (number of non-H bonds, nBO) -MWC02 molecular walk count of order 02 -MWC03 molecular walk count of order 03 -MWC04 molecular walk count of order 04 -MWC05 molecular walk count of order 05 -MWC06 molecular walk count of order 06 -MWC07 molecular walk count of order 07 -MWC08 molecular walk count of order 08 -MWC09 molecular walk count of order 09 -MWC10 molecular walk count of order 10 -TWC total walk count -SRW01 self-returning walk count of order 01 (number of non-H atoms, nSK) -SRW02 self-returning walk count of order 02 (twice the number of non-H bonds) -SRW03 self-returning walk count of order 03 -SRW04 self-returning walk count of order 04 -SRW05 self-returning walk count of order 05 -SRW06 self-returning walk count of order 06 -SRW07 self-returning walk count of order 07 -SRW08 self-returning walk count of order 08 -SRW09 self-returning walk count of order 09 -SRW10 self-returning walk count of order 10 -MPC01 molecular path count of order 01 (number of non-H bonds, nBO) -MPC02 molecular path count of order 02 (Gordon-Scantlebury index) -MPC03 molecular path count of order 03 -MPC04 molecular path count of order 04 -MPC05 molecular path count of order 05 -MPC06 molecular path count of order 06 -MPC07 molecular path count of order 07 -MPC08 molecular path count of order 08 -MPC09 molecular path count of order 09 -MPC10 molecular path count of order 10 -piPC01 molecular multiple path count of order 01 (sum of conventional bond orders, SCBO) -piPC02 molecular multiple path count of order 02 -piPC03 molecular multiple path count of order 03 -piPC04 molecular multiple path count of order 04 -piPC05 molecular multiple path count of order 05 -piPC06 molecular multiple path count of order 06 -piPC07 molecular multiple path count of order 07 -piPC08 molecular multiple path count of order 08 -piPC09 molecular multiple path count of order 09 -piPC10 molecular multiple path count of order 10 -TPC total path count -piID conventional bond-order ID number -PCR ratio of multiple path count over path count -PCD difference between multiple path count and path count -CID Randic ID number -BID Balaban ID number -ISIZ information index on molecular size -IAC total information index of atomic composition -AAC mean information index on atomic composition -IDE mean information content on the distance equality -IDM mean information content on the distance magnitude -IDDE mean information content on the distance degree equality -IDDM mean information content on the distance degree magnitude -IDET total information content on the distance equality -IDMT total information content on the distance magnitude -IVDE mean information content on the vertex degree equality -IVDM mean information content on the vertex degree magnitude -HVcpx graph vertex complexity index -HDcpx graph distance complexity index (log) -Uindex Balaban U index -Vindex Balaban V index -Xindex Balaban X index -Yindex Balaban Y index -IC0 information content index (neighborhood symmetry of 0-order) -TIC0 total information content index (neighborhood symmetry of 0-order) -SIC0 structural information content (neighborhood symmetry of 0-order) -CIC0 complementary information content (neighborhood symmetry of 0-order) -BIC0 bond information content (neighborhood symmetry of 0-order) -IC1 information content index (neighborhood symmetry of 1-order) -TIC1 total information content index (neighborhood symmetry of 1-order) -SIC1 structural information content (neighborhood symmetry of 1-order) -CIC1 complementary information content (neighborhood symmetry of 1-order) -BIC1 bond information content (neighborhood symmetry of 1-order) -IC2 information content index (neighborhood symmetry of 2-order) -TIC2 total information content index (neighborhood symmetry of 2-order) -SIC2 structural information content (neighborhood symmetry of 2-order) -CIC2 complementary information content (neighborhood symmetry of 2-order) -BIC2 bond information content (neighborhood symmetry of 2-order) -IC3 information content index (neighborhood symmetry of 3-order) -TIC3 total information content index (neighborhood symmetry of 3-order) -SIC3 structural information content (neighborhood symmetry of 3-order) -CIC3 complementary information content (neighborhood symmetry of 3-order) -BIC3 bond information content (neighborhood symmetry of 3-order) -IC4 information content index (neighborhood symmetry of 4-order) -TIC4 total information content index (neighborhood symmetry of 4-order) -SIC4 structural information content (neighborhood symmetry of 4-order) -CIC4 complementary information content (neighborhood symmetry of 4-order) -BIC4 bond information content (neighborhood symmetry of 4-order) -IC5 information content index (neighborhood symmetry of 5-order) -TIC5 total information content index (neighborhood symmetry of 5-order) -SIC5 structural information content (neighborhood symmetry of 5-order) -CIC5 complementary information content (neighborhood symmetry of 5-order) -BIC5 bond information content (neighborhood symmetry of 5-order) -ATS1m Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic masses -ATS2m Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic masses -ATS3m Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic masses -ATS4m Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic masses -ATS5m Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic masses -ATS6m Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic masses -ATS7m Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic masses -ATS8m Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic masses -ATS1v Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic van der Waals volumes -ATS2v Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic van der Waals volumes -ATS3v Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic van der Waals volumes -ATS4v Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic van der Waals volumes -ATS5v Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic van der Waals volumes -ATS6v Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic van der Waals volumes -ATS7v Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic van der Waals volumes -ATS8v Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic van der Waals volumes -ATS1e Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic Sanderson electronegativities -ATS2e Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic Sanderson electronegativities -ATS3e Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic Sanderson electronegativities -ATS4e Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic Sanderson electronegativities -ATS5e Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic Sanderson electronegativities -ATS6e Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic Sanderson electronegativities -ATS7e Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic Sanderson electronegativities -ATS8e Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic Sanderson electronegativities -ATS1p Broto-Moreau autocorrelation of a topological structure - lag 1 / weighted by atomic polarizabilities -ATS2p Broto-Moreau autocorrelation of a topological structure - lag 2 / weighted by atomic polarizabilities -ATS3p Broto-Moreau autocorrelation of a topological structure - lag 3 / weighted by atomic polarizabilities -ATS4p Broto-Moreau autocorrelation of a topological structure - lag 4 / weighted by atomic polarizabilities -ATS5p Broto-Moreau autocorrelation of a topological structure - lag 5 / weighted by atomic polarizabilities -ATS6p Broto-Moreau autocorrelation of a topological structure - lag 6 / weighted by atomic polarizabilities -ATS7p Broto-Moreau autocorrelation of a topological structure - lag 7 / weighted by atomic polarizabilities -ATS8p Broto-Moreau autocorrelation of a topological structure - lag 8 / weighted by atomic polarizabilities -MATS1m Moran autocorrelation - lag 1 / weighted by atomic masses -MATS2m Moran autocorrelation - lag 2 / weighted by atomic masses -MATS3m Moran autocorrelation - lag 3 / weighted by atomic masses -MATS4m Moran autocorrelation - lag 4 / weighted by atomic masses -MATS5m Moran autocorrelation - lag 5 / weighted by atomic masses -MATS6m Moran autocorrelation - lag 6 / weighted by atomic masses -MATS7m Moran autocorrelation - lag 7 / weighted by atomic masses -MATS8m Moran autocorrelation - lag 8 / weighted by atomic masses -MATS1v Moran autocorrelation - lag 1 / weighted by atomic van der Waals volumes -MATS2v Moran autocorrelation - lag 2 / weighted by atomic van der Waals volumes -MATS3v Moran autocorrelation - lag 3 / weighted by atomic van der Waals volumes -MATS4v Moran autocorrelation - lag 4 / weighted by atomic van der Waals volumes -MATS5v Moran autocorrelation - lag 5 / weighted by atomic van der Waals volumes -MATS6v Moran autocorrelation - lag 6 / weighted by atomic van der Waals volumes -MATS7v Moran autocorrelation - lag 7 / weighted by atomic van der Waals volumes -MATS8v Moran autocorrelation - lag 8 / weighted by atomic van der Waals volumes -MATS1e Moran autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities -MATS2e Moran autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities -MATS3e Moran autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities -MATS4e Moran autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities -MATS5e Moran autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities -MATS6e Moran autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities -MATS7e Moran autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities -MATS8e Moran autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities -MATS1p Moran autocorrelation - lag 1 / weighted by atomic polarizabilities -MATS2p Moran autocorrelation - lag 2 / weighted by atomic polarizabilities -MATS3p Moran autocorrelation - lag 3 / weighted by atomic polarizabilities -MATS4p Moran autocorrelation - lag 4 / weighted by atomic polarizabilities -MATS5p Moran autocorrelation - lag 5 / weighted by atomic polarizabilities -MATS6p Moran autocorrelation - lag 6 / weighted by atomic polarizabilities -MATS7p Moran autocorrelation - lag 7 / weighted by atomic polarizabilities -MATS8p Moran autocorrelation - lag 8 / weighted by atomic polarizabilities -GATS1m Geary autocorrelation - lag 1 / weighted by atomic masses -GATS2m Geary autocorrelation - lag 2 / weighted by atomic masses -GATS3m Geary autocorrelation - lag 3 / weighted by atomic masses -GATS4m Geary autocorrelation - lag 4 / weighted by atomic masses -GATS5m Geary autocorrelation - lag 5 / weighted by atomic masses -GATS6m Geary autocorrelation - lag 6 / weighted by atomic masses -GATS7m Geary autocorrelation - lag 7 / weighted by atomic masses -GATS8m Geary autocorrelation - lag 8 / weighted by atomic masses -GATS1v Geary autocorrelation - lag 1 / weighted by atomic van der Waals volumes -GATS2v Geary autocorrelation - lag 2 / weighted by atomic van der Waals volumes -GATS3v Geary autocorrelation - lag 3 / weighted by atomic van der Waals volumes -GATS4v Geary autocorrelation - lag 4 / weighted by atomic van der Waals volumes -GATS5v Geary autocorrelation - lag 5 / weighted by atomic van der Waals volumes -GATS6v Geary autocorrelation - lag 6 / weighted by atomic van der Waals volumes -GATS7v Geary autocorrelation - lag 7 / weighted by atomic van der Waals volumes -GATS8v Geary autocorrelation - lag 8 / weighted by atomic van der Waals volumes -GATS1e Geary autocorrelation - lag 1 / weighted by atomic Sanderson electronegativities -GATS2e Geary autocorrelation - lag 2 / weighted by atomic Sanderson electronegativities -GATS3e Geary autocorrelation - lag 3 / weighted by atomic Sanderson electronegativities -GATS4e Geary autocorrelation - lag 4 / weighted by atomic Sanderson electronegativities -GATS5e Geary autocorrelation - lag 5 / weighted by atomic Sanderson electronegativities -GATS6e Geary autocorrelation - lag 6 / weighted by atomic Sanderson electronegativities -GATS7e Geary autocorrelation - lag 7 / weighted by atomic Sanderson electronegativities -GATS8e Geary autocorrelation - lag 8 / weighted by atomic Sanderson electronegativities -GATS1p Geary autocorrelation - lag 1 / weighted by atomic polarizabilities -GATS2p Geary autocorrelation - lag 2 / weighted by atomic polarizabilities -GATS3p Geary autocorrelation - lag 3 / weighted by atomic polarizabilities -GATS4p Geary autocorrelation - lag 4 / weighted by atomic polarizabilities -GATS5p Geary autocorrelation - lag 5 / weighted by atomic polarizabilities -GATS6p Geary autocorrelation - lag 6 / weighted by atomic polarizabilities -GATS7p Geary autocorrelation - lag 7 / weighted by atomic polarizabilities -GATS8p Geary autocorrelation - lag 8 / weighted by atomic polarizabilities -EPS0 edge connectivity index of order 0 -EPS1 edge connectivity index of order 1 -EEig01x Eigenvalue 01from edge adj. matrix weighted by edge degrees -EEig02x Eigenvalue 02from edge adj. matrix weighted by edge degrees -EEig03x Eigenvalue 03from edge adj. matrix weighted by edge degrees -EEig04x Eigenvalue 04from edge adj. matrix weighted by edge degrees -EEig05x Eigenvalue 05from edge adj. matrix weighted by edge degrees -EEig06x Eigenvalue 06from edge adj. matrix weighted by edge degrees -EEig07x Eigenvalue 07from edge adj. matrix weighted by edge degrees -EEig08x Eigenvalue 08from edge adj. matrix weighted by edge degrees -EEig09x Eigenvalue 09from edge adj. matrix weighted by edge degrees -EEig10x Eigenvalue 10from edge adj. matrix weighted by edge degrees -EEig11x Eigenvalue 11from edge adj. matrix weighted by edge degrees -EEig12x Eigenvalue 12from edge adj. matrix weighted by edge degrees -EEig13x Eigenvalue 13from edge adj. matrix weighted by edge degrees -EEig14x Eigenvalue 14from edge adj. matrix weighted by edge degrees -EEig15x Eigenvalue 15from edge adj. matrix weighted by edge degrees -EEig01d Eigenvalue 01 from edge adj. matrix weighted by dipole moments -EEig02d Eigenvalue 02 from edge adj. matrix weighted by dipole moments -EEig03d Eigenvalue 03 from edge adj. matrix weighted by dipole moments -EEig04d Eigenvalue 04 from edge adj. matrix weighted by dipole moments -EEig05d Eigenvalue 05 from edge adj. matrix weighted by dipole moments -EEig06d Eigenvalue 06 from edge adj. matrix weighted by dipole moments -EEig07d Eigenvalue 07 from edge adj. matrix weighted by dipole moments -EEig08d Eigenvalue 08 from edge adj. matrix weighted by dipole moments -EEig09d Eigenvalue 09 from edge adj. matrix weighted by dipole moments -EEig10d Eigenvalue 10 from edge adj. matrix weighted by dipole moments -EEig11d Eigenvalue 11 from edge adj. matrix weighted by dipole moments -EEig12d Eigenvalue 12 from edge adj. matrix weighted by dipole moments -EEig13d Eigenvalue 13 from edge adj. matrix weighted by dipole moments -EEig14d Eigenvalue 14 from edge adj. matrix weighted by dipole moments -EEig15d Eigenvalue 15 from edge adj. matrix weighted by dipole moments -EEig01r Eigenvalue 01 from edge adj. matrix weighted by resonance integrals -EEig02r Eigenvalue 02 from edge adj. matrix weighted by resonance integrals -EEig03r Eigenvalue 03 from edge adj. matrix weighted by resonance integrals -EEig04r Eigenvalue 04 from edge adj. matrix weighted by resonance integrals -EEig05r Eigenvalue 05 from edge adj. matrix weighted by resonance integrals -EEig06r Eigenvalue 06 from edge adj. matrix weighted by resonance integrals -EEig07r Eigenvalue 07 from edge adj. matrix weighted by resonance integrals -EEig08r Eigenvalue 08 from edge adj. matrix weighted by resonance integrals -EEig09r Eigenvalue 09 from edge adj. matrix weighted by resonance integrals -EEig10r Eigenvalue 10 from edge adj. matrix weighted by resonance integrals -EEig11r Eigenvalue 11 from edge adj. matrix weighted by resonance integrals -EEig12r Eigenvalue 12 from edge adj. matrix weighted by resonance integrals -EEig13r Eigenvalue 13 from edge adj. matrix weighted by resonance integrals -EEig14r Eigenvalue 14 from edge adj. matrix weighted by resonance integrals -EEig15r Eigenvalue 15 from edge adj. matrix weighted by resonance integrals -ESpm01u Spectral moment 01 from edge adj. matrix -ESpm02u Spectral moment 02 from edge adj. matrix -ESpm03u Spectral moment 03 from edge adj. matrix -ESpm04u Spectral moment 04 from edge adj. matrix -ESpm05u Spectral moment 05 from edge adj. matrix -ESpm06u Spectral moment 06 from edge adj. matrix -ESpm07u Spectral moment 07 from edge adj. matrix -ESpm08u Spectral moment 08 from edge adj. matrix -ESpm09u Spectral moment 09 from edge adj. matrix -ESpm10u Spectral moment 10 from edge adj. matrix -ESpm11u Spectral moment 11 from edge adj. matrix -ESpm12u Spectral moment 12 from edge adj. matrix -ESpm13u Spectral moment 13 from edge adj. matrix -ESpm14u Spectral moment 14 from edge adj. matrix -ESpm15u Spectral moment 15 from edge adj. matrix -ESpm01x Spectral moment 01 from edge adj. matrix weighted by edge degrees -ESpm02x Spectral moment 02 from edge adj. matrix weighted by edge degrees -ESpm03x Spectral moment 03 from edge adj. matrix weighted by edge degrees -ESpm04x Spectral moment 04 from edge adj. matrix weighted by edge degrees -ESpm05x Spectral moment 05 from edge adj. matrix weighted by edge degrees -ESpm06x Spectral moment 06 from edge adj. matrix weighted by edge degrees -ESpm07x Spectral moment 07 from edge adj. matrix weighted by edge degrees -ESpm08x Spectral moment 08 from edge adj. matrix weighted by edge degrees -ESpm09x Spectral moment 09 from edge adj. matrix weighted by edge degrees -ESpm10x Spectral moment 10 from edge adj. matrix weighted by edge degrees -ESpm11x Spectral moment 11 from edge adj. matrix weighted by edge degrees -ESpm12x Spectral moment 12 from edge adj. matrix weighted by edge degrees -ESpm13x Spectral moment 13 from edge adj. matrix weighted by edge degrees -ESpm14x Spectral moment 14 from edge adj. matrix weighted by edge degrees -ESpm15x Spectral moment 15 from edge adj. matrix weighted by edge degrees -ESpm01d Spectral moment 01 from edge adj. matrix weighted by dipole moments -ESpm02d Spectral moment 02 from edge adj. matrix weighted by dipole moments -ESpm03d Spectral moment 03 from edge adj. matrix weighted by dipole moments -ESpm04d Spectral moment 04 from edge adj. matrix weighted by dipole moments -ESpm05d Spectral moment 05 from edge adj. matrix weighted by dipole moments -ESpm06d Spectral moment 06 from edge adj. matrix weighted by dipole moments -ESpm07d Spectral moment 07 from edge adj. matrix weighted by dipole moments -ESpm08d Spectral moment 08 from edge adj. matrix weighted by dipole moments -ESpm09d Spectral moment 09 from edge adj. matrix weighted by dipole moments -ESpm10d Spectral moment 10 from edge adj. matrix weighted by dipole moments -ESpm11d Spectral moment 11 from edge adj. matrix weighted by dipole moments -ESpm12d Spectral moment 12 from edge adj. matrix weighted by dipole moments -ESpm13d Spectral moment 13 from edge adj. matrix weighted by dipole moments -ESpm14d Spectral moment 14 from edge adj. matrix weighted by dipole moments -ESpm15d Spectral moment 15 from edge adj. matrix weighted by dipole moments -ESpm01r Spectral moment 01 from edge adj. matrix weighted by resonance integrals -ESpm02r Spectral moment 02 from edge adj. matrix weighted by resonance integrals -ESpm03r Spectral moment 03 from edge adj. matrix weighted by resonance integrals -ESpm04r Spectral moment 04 from edge adj. matrix weighted by resonance integrals -ESpm05r Spectral moment 05 from edge adj. matrix weighted by resonance integrals -ESpm06r Spectral moment 06 from edge adj. matrix weighted by resonance integrals -ESpm07r Spectral moment 07 from edge adj. matrix weighted by resonance integrals -ESpm08r Spectral moment 08 from edge adj. matrix weighted by resonance integrals -ESpm09r Spectral moment 09 from edge adj. matrix weighted by resonance integrals -ESpm10r Spectral moment 10 from edge adj. matrix weighted by resonance integrals -ESpm11r Spectral moment 11 from edge adj. matrix weighted by resonance integrals -ESpm12r Spectral moment 12 from edge adj. matrix weighted by resonance integrals -ESpm13r Spectral moment 13 from edge adj. matrix weighted by resonance integrals -ESpm14r Spectral moment 14 from edge adj. matrix weighted by resonance integrals -ESpm15r Spectral moment 15 from edge adj. matrix weighted by resonance integrals -BEHm1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic masses -BEHm2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic masses -BEHm3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic masses -BEHm4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic masses -BEHm5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic masses -BEHm6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic masses -BEHm7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic masses -BEHm8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic masses -BELm1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic masses -BELm2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic masses -BELm3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic masses -BELm4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic masses -BELm5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic masses -BELm6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic masses -BELm7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic masses -BELm8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic masses -BEHv1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes -BEHv2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes -BEHv3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes -BEHv4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes -BEHv5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes -BEHv6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes -BEHv7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes -BEHv8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes -BELv1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic van der Waals volumes -BELv2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic van der Waals volumes -BELv3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic van der Waals volumes -BELv4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic van der Waals volumes -BELv5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic van der Waals volumes -BELv6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic van der Waals volumes -BELv7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic van der Waals volumes -BELv8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic van der Waals volumes -BEHe1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHe8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic Sanderson electronegativities -BELe8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic Sanderson electronegativities -BEHp1 highest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities -BEHp2 highest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities -BEHp3 highest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities -BEHp4 highest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities -BEHp5 highest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities -BEHp6 highest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities -BEHp7 highest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities -BEHp8 highest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities -BELp1 lowest eigenvalue n. 1 of Burden matrix / weighted by atomic polarizabilities -BELp2 lowest eigenvalue n. 2 of Burden matrix / weighted by atomic polarizabilities -BELp3 lowest eigenvalue n. 3 of Burden matrix / weighted by atomic polarizabilities -BELp4 lowest eigenvalue n. 4 of Burden matrix / weighted by atomic polarizabilities -BELp5 lowest eigenvalue n. 5 of Burden matrix / weighted by atomic polarizabilities -BELp6 lowest eigenvalue n. 6 of Burden matrix / weighted by atomic polarizabilities -BELp7 lowest eigenvalue n. 7 of Burden matrix / weighted by atomic polarizabilities -BELp8 lowest eigenvalue n. 8 of Burden matrix / weighted by atomic polarizabilities -GGI1 topological charge index of order 1 -GGI2 topological charge index of order 2 -GGI3 topological charge index of order 3 -GGI4 topological charge index of order 4 -GGI5 topological charge index of order 5 -GGI6 topological charge index of order 6 -GGI7 topological charge index of order 7 -GGI8 topological charge index of order 8 -GGI9 topological charge index of order 9 -GGI10 topological charge index of order 10 -JGI1 mean topological charge index of order1 -JGI2 mean topological charge index of order2 -JGI3 mean topological charge index of order3 -JGI4 mean topological charge index of order4 -JGI5 mean topological charge index of order5 -JGI6 mean topological charge index of order6 -JGI7 mean topological charge index of order7 -JGI8 mean topological charge index of order8 -JGI9 mean topological charge index of order9 -JGI10 mean topological charge index of order10 -JGT global topological charge index -LP1 Lovasz-Pelikan index (leading eigenvalue) -Eig1Z Leading eigenvalue from Z weighted distance matrix (Barysz matrix) -Eig1m Leading eigenvalue from mass weighted distance matrix -Eig1v Leading eigenvalue from van der Waals weighted distance matrix -Eig1e Leading eigenvalue from electronegativity weighted distance matrix -Eig1p Leading eigenvalue from polarizability weighted distance matrix -SEigZ Eigenvalue sum from Z weighted distance matrix (Barysz matrix) -SEigm Eigenvalue sum from mass weighted distance matrix -SEigv Eigenvalue sum from van der Waals weighted distance matrix -SEige Eigenvalue sum from electronegativity weighted distance matrix -SEigp Eigenvalue sum from polarizability weighted distance matrix -AEigZ Absolute eigenvalue sum from Z weighted distance matrix (Barysz matrix) -AEigm Absolute eigenvalue sum from mass weighted distance matrix -AEigv Absolute eigenvalue sum from van der Waals weighted distance matrix -AEige Absolute eigenvalue sum from electronegativity weighted distance matrix -AEigp Absolute eigenvalue sum from polarizability weighted distance matrix -VEA1 eigenvector coefficient sum from adjacency matrix -VEA2 average eigenvector coefficient sum from adjacency matrix -VRA1 Randic-type eigenvector-based index from adjacency matrix -VRA2 average Randic-type eigenvector-based index from adjacency matrix -VED1 eigenvector coefficient sum from distance matrix -VED2 average eigenvector coefficient sum from distance matrix -VRD1 Randic-type eigenvector-based index from distance matrix -VRD2 average Randic-type eigenvector-based index from distance matrix -VEZ1 eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) -VEZ2 average eigenvector coefficient sum from Z weighted distance matrix (Barysz matrix) -VRZ1 Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) -VRZ2 average Randic-type eigenvector-based index from Z weighted distance matrix (Barysz matrix) -VEm1 eigenvector coefficient sum from mass weighted distance matrix -VEm2 average eigenvector coefficient sum from mass weighted distance matrix -VRm1 Randic-type eigenvector-based index from mass weighted distance matrix -VRm2 average Randic-type eigenvector-based index from mass weighted distance matrix -VEv1 eigenvector coefficient sum from van der Waals weighted distance matrix -VEv2 average eigenvector coefficient sum from van der Waals weighted distance matrix -VRv1 Randic-type eigenvector-based index from van der Waals weighted distance matrix -VRv2 average Randic-type eigenvector-based index from van der Waals weighted distance matrix -VEe1 eigenvector coefficient sum from electronegativity weighted distance matrix -VEe2 average eigenvector coefficient sum from electronegativity weighted distance matrix -VRe1 Randic-type eigenvector-based index from electronegativity weighted distance matrix -VRe2 average Randic-type eigenvector-based index from electronegativity weighted distance matrix -VEp1 eigenvector coefficient sum from polarizability weighted distance matrix -VEp2 average eigenvector coefficient sum from polarizability weighted distance matrix -VRp1 Randic-type eigenvector-based index from polarizability weighted distance matrix -VRp2 average Randic-type eigenvector-based index from polarizability weighted distance matrix -DP01 molecular profile no. 01 -DP02 molecular profile no. 02 -DP03 molecular profile no. 03 -DP04 molecular profile no. 04 -DP05 molecular profile no. 05 -DP06 molecular profile no. 06 -DP07 molecular profile no. 07 -DP08 molecular profile no. 08 -DP09 molecular profile no. 09 -DP10 molecular profile no. 10 -DP11 molecular profile no. 11 -DP12 molecular profile no. 12 -DP13 molecular profile no. 13 -DP14 molecular profile no. 14 -DP15 molecular profile no. 15 -DP16 molecular profile no. 16 -DP17 molecular profile no. 17 -DP18 molecular profile no. 18 -DP19 molecular profile no. 19 -DP20 molecular profile no. 20 -SP01 shape profile no. 01 -SP02 shape profile no. 02 -SP03 shape profile no. 03 -SP04 shape profile no. 04 -SP05 shape profile no. 05 -SP06 shape profile no. 06 -SP07 shape profile no. 07 -SP08 shape profile no. 08 -SP09 shape profile no. 09 -SP10 shape profile no. 10 -SP11 shape profile no. 11 -SP12 shape profile no. 12 -SP13 shape profile no. 13 -SP14 shape profile no. 14 -SP15 shape profile no. 15 -SP16 shape profile no. 16 -SP17 shape profile no. 17 -SP18 shape profile no. 18 -SP19 shape profile no. 19 -SP20 shape profile no. 20 -SHP2 average shape profile index of order 2 -W3D 3D-Wiener index -J3D 3D-Balaban index -H3D 3D-Harary index -AGDD average geometric distance degree -DDI D/D index -ADDD average distance/distance degree -G1 gravitational index G1 -G2 gravitational index G2 (bond-restricted) -RGyr radius of gyration (mass weighted) -SPAN span R -SPAM average span R -MEcc molecular eccentricity -SPH spherosity -ASP asphericity -FDI folding degree index -PJI3 3D Petijean shape index -L/Bw length-to-breadth ratio by WHIM -SEig absolute eigenvalue sum on geometry matrix -HOMA Harmonic Oscillator Model of Aromaticity index -RCI Jug RC index -AROM aromaticity (trial) -HOMT HOMA total (trial) -DISPm d COMMA2 value / weighted by atomic masses -QXXm Qxx COMMA2 value / weighted by atomic masses -QYYm Qyy COMMA2 value / weighted by atomic masses -QZZm Qzz COMMA2 value / weighted by atomic masses -DISPv d COMMA2 value / weighted by atomic van der Waals volumes -QXXv Qxx COMMA2 value / weighted by atomic van der Waals volumes -QYYv Qyy COMMA2 value / weighted by atomic van der Waals volumes -QZZv Qzz COMMA2 value / weighted by atomic van der Waals volumes -DISPe d COMMA2 value / weighted by atomic Sanderson electronegativities -QXXe Qxx COMMA2 value / weighted by atomic Sanderson electronegativities -QYYe Qyy COMMA2 value / weighted by atomic Sanderson electronegativities -QZZe Qzz COMMA2 value / weighted by atomic Sanderson electronegativities -DISPp d COMMA2 value / weighted by atomic polarizabilities -QXXp Qxx COMMA2 value / weighted by atomic polarizabilities -QYYp Qyy COMMA2 value / weighted by atomic polarizabilities -QZZp Qzz COMMA2 value / weighted by atomic polarizabilities -G(N..N) sum of geometrical distances between N..N -G(N..O) sum of geometrical distances between N..O -G(N..S) sum of geometrical distances between N..S -G(N..P) sum of geometrical distances between N..P -G(N..F) sum of geometrical distances between N..F -G(N..Cl) sum of geometrical distances between N..Cl -G(N..Br) sum of geometrical distances between N..Br -G(N..I) sum of geometrical distances between N..I -G(O..O) sum of geometrical distances between O..O -G(O..S) sum of geometrical distances between O..S -G(O..P) sum of geometrical distances between O..P -G(O..F) sum of geometrical distances between O..F -G(O..Cl) sum of geometrical distances between O..Cl -G(O..Br) sum of geometrical distances between O..Br -G(O..I) sum of geometrical distances between O..I -G(S..S) sum of geometrical distances between S..S -G(S..P) sum of geometrical distances between S..P -G(S..F) sum of geometrical distances between S..F -G(S..Cl) sum of geometrical distances between S..Cl -G(S..Br) sum of geometrical distances between S..Br -G(S..I) sum of geometrical distances between S..I -G(P..P) sum of geometrical distances between P..P -G(P..F) sum of geometrical distances between P..F -G(P..Cl) sum of geometrical distances between P..Cl -G(P..Br) sum of geometrical distances between P..Br -G(P..I) sum of geometrical distances between P..I -G(F..F) sum of geometrical distances between F..F -G(F..Cl) sum of geometrical distances between F..Cl -G(F..Br) sum of geometrical distances between F..Br -G(F..I) sum of geometrical distances between F..I -G(Cl..Cl) sum of geometrical distances between Cl..Cl -G(Cl..Br) sum of geometrical distances between Cl..Br -G(Cl..I) sum of geometrical distances between Cl..I -G(Br..Br) sum of geometrical distances between Br..Br -G(Br..I) sum of geometrical distances between Br..I -G(I..I) sum of geometrical distances between I..I -RDF010u Radial Distribution Function - 1.0 / unweighted -RDF015u Radial Distribution Function - 1.5 / unweighted -RDF020u Radial Distribution Function - 2.0 / unweighted -RDF025u Radial Distribution Function - 2.5 / unweighted -RDF030u Radial Distribution Function - 3.0 / unweighted -RDF035u Radial Distribution Function - 3.5 / unweighted -RDF040u Radial Distribution Function - 4.0 / unweighted -RDF045u Radial Distribution Function - 4.5 / unweighted -RDF050u Radial Distribution Function - 5.0 / unweighted -RDF055u Radial Distribution Function - 5.5 / unweighted -RDF060u Radial Distribution Function - 6.0 / unweighted -RDF065u Radial Distribution Function - 6.5 / unweighted -RDF070u Radial Distribution Function - 7.0 / unweighted -RDF075u Radial Distribution Function - 7.5 / unweighted -RDF080u Radial Distribution Function - 8.0 / unweighted -RDF085u Radial Distribution Function - 8.5 / unweighted -RDF090u Radial Distribution Function - 9.0 / unweighted -RDF095u Radial Distribution Function - 9.5 / unweighted -RDF100u Radial Distribution Function - 10.0 / unweighted -RDF105u Radial Distribution Function - 10.5 / unweighted -RDF110u Radial Distribution Function - 11.0 / unweighted -RDF115u Radial Distribution Function - 11.5 / unweighted -RDF120u Radial Distribution Function - 12.0 / unweighted -RDF125u Radial Distribution Function - 12.5 / unweighted -RDF130u Radial Distribution Function - 13.0 / unweighted -RDF135u Radial Distribution Function - 13.5 / unweighted -RDF140u Radial Distribution Function - 14.0 / unweighted -RDF145u Radial Distribution Function - 14.5 / unweighted -RDF150u Radial Distribution Function - 15.0 / unweighted -RDF155u Radial Distribution Function - 15.5 / unweighted -RDF010m Radial Distribution Function - 1.0 / weighted by atomic masses -RDF015m Radial Distribution Function - 1.5 / weighted by atomic masses -RDF020m Radial Distribution Function - 2.0 / weighted by atomic masses -RDF025m Radial Distribution Function - 2.5 / weighted by atomic masses -RDF030m Radial Distribution Function - 3.0 / weighted by atomic masses -RDF035m Radial Distribution Function - 3.5 / weighted by atomic masses -RDF040m Radial Distribution Function - 4.0 / weighted by atomic masses -RDF045m Radial Distribution Function - 4.5 / weighted by atomic masses -RDF050m Radial Distribution Function - 5.0 / weighted by atomic masses -RDF055m Radial Distribution Function - 5.5 / weighted by atomic masses -RDF060m Radial Distribution Function - 6.0 / weighted by atomic masses -RDF065m Radial Distribution Function - 6.5 / weighted by atomic masses -RDF070m Radial Distribution Function - 7.0 / weighted by atomic masses -RDF075m Radial Distribution Function - 7.5 / weighted by atomic masses -RDF080m Radial Distribution Function - 8.0 / weighted by atomic masses -RDF085m Radial Distribution Function - 8.5 / weighted by atomic masses -RDF090m Radial Distribution Function - 9.0 / weighted by atomic masses -RDF095m Radial Distribution Function - 9.5 / weighted by atomic masses -RDF100m Radial Distribution Function - 10.0 / weighted by atomic masses -RDF105m Radial Distribution Function - 10.5 / weighted by atomic masses -RDF110m Radial Distribution Function - 11.0 / weighted by atomic masses -RDF115m Radial Distribution Function - 11.5 / weighted by atomic masses -RDF120m Radial Distribution Function - 12.0 / weighted by atomic masses -RDF125m Radial Distribution Function - 12.5 / weighted by atomic masses -RDF130m Radial Distribution Function - 13.0 / weighted by atomic masses -RDF135m Radial Distribution Function - 13.5 / weighted by atomic masses -RDF140m Radial Distribution Function - 14.0 / weighted by atomic masses -RDF145m Radial Distribution Function - 14.5 / weighted by atomic masses -RDF150m Radial Distribution Function - 15.0 / weighted by atomic masses -RDF155m Radial Distribution Function - 15.5 / weighted by atomic masses -RDF010v Radial Distribution Function - 1.0 / weighted by atomic van der Waals volumes -RDF015v Radial Distribution Function - 1.5 / weighted by atomic van der Waals volumes -RDF020v Radial Distribution Function - 2.0 / weighted by atomic van der Waals volumes -RDF025v Radial Distribution Function - 2.5 / weighted by atomic van der Waals volumes -RDF030v Radial Distribution Function - 3.0 / weighted by atomic van der Waals volumes -RDF035v Radial Distribution Function - 3.5 / weighted by atomic van der Waals volumes -RDF040v Radial Distribution Function - 4.0 / weighted by atomic van der Waals volumes -RDF045v Radial Distribution Function - 4.5 / weighted by atomic van der Waals volumes -RDF050v Radial Distribution Function - 5.0 / weighted by atomic van der Waals volumes -RDF055v Radial Distribution Function - 5.5 / weighted by atomic van der Waals volumes -RDF060v Radial Distribution Function - 6.0 / weighted by atomic van der Waals volumes -RDF065v Radial Distribution Function - 6.5 / weighted by atomic van der Waals volumes -RDF070v Radial Distribution Function - 7.0 / weighted by atomic van der Waals volumes -RDF075v Radial Distribution Function - 7.5 / weighted by atomic van der Waals volumes -RDF080v Radial Distribution Function - 8.0 / weighted by atomic van der Waals volumes -RDF085v Radial Distribution Function - 8.5 / weighted by atomic van der Waals volumes -RDF090v Radial Distribution Function - 9.0 / weighted by atomic van der Waals volumes -RDF095v Radial Distribution Function - 9.5 / weighted by atomic van der Waals volumes -RDF100v Radial Distribution Function - 10.0 / weighted by atomic van der Waals volumes -RDF105v Radial Distribution Function - 10.5 / weighted by atomic van der Waals volumes -RDF110v Radial Distribution Function - 11.0 / weighted by atomic van der Waals volumes -RDF115v Radial Distribution Function - 11.5 / weighted by atomic van der Waals volumes -RDF120v Radial Distribution Function - 12.0 / weighted by atomic van der Waals volumes -RDF125v Radial Distribution Function - 12.5 / weighted by atomic van der Waals volumes -RDF130v Radial Distribution Function - 13.0 / weighted by atomic van der Waals volumes -RDF135v Radial Distribution Function - 13.5 / weighted by atomic van der Waals volumes -RDF140v Radial Distribution Function - 14.0 / weighted by atomic van der Waals volumes -RDF145v Radial Distribution Function - 14.5 / weighted by atomic van der Waals volumes -RDF150v Radial Distribution Function - 15.0 / weighted by atomic van der Waals volumes -RDF155v Radial Distribution Function - 15.5 / weighted by atomic van der Waals volumes -RDF010e Radial Distribution Function - 1.0 / weighted by atomic Sanderson electronegativities -RDF015e Radial Distribution Function - 1.5 / weighted by atomic Sanderson electronegativities -RDF020e Radial Distribution Function - 2.0 / weighted by atomic Sanderson electronegativities -RDF025e Radial Distribution Function - 2.5 / weighted by atomic Sanderson electronegativities -RDF030e Radial Distribution Function - 3.0 / weighted by atomic Sanderson electronegativities -RDF035e Radial Distribution Function - 3.5 / weighted by atomic Sanderson electronegativities -RDF040e Radial Distribution Function - 4.0 / weighted by atomic Sanderson electronegativities -RDF045e Radial Distribution Function - 4.5 / weighted by atomic Sanderson electronegativities -RDF050e Radial Distribution Function - 5.0 / weighted by atomic Sanderson electronegativities -RDF055e Radial Distribution Function - 5.5 / weighted by atomic Sanderson electronegativities -RDF060e Radial Distribution Function - 6.0 / weighted by atomic Sanderson electronegativities -RDF065e Radial Distribution Function - 6.5 / weighted by atomic Sanderson electronegativities -RDF070e Radial Distribution Function - 7.0 / weighted by atomic Sanderson electronegativities -RDF075e Radial Distribution Function - 7.5 / weighted by atomic Sanderson electronegativities -RDF080e Radial Distribution Function - 8.0 / weighted by atomic Sanderson electronegativities -RDF085e Radial Distribution Function - 8.5 / weighted by atomic Sanderson electronegativities -RDF090e Radial Distribution Function - 9.0 / weighted by atomic Sanderson electronegativities -RDF095e Radial Distribution Function - 9.5 / weighted by atomic Sanderson electronegativities -RDF100e Radial Distribution Function - 10.0 / weighted by atomic Sanderson electronegativities -RDF105e Radial Distribution Function - 10.5 / weighted by atomic Sanderson electronegativities -RDF110e Radial Distribution Function - 11.0 / weighted by atomic Sanderson electronegativities -RDF115e Radial Distribution Function - 11.5 / weighted by atomic Sanderson electronegativities -RDF120e Radial Distribution Function - 12.0 / weighted by atomic Sanderson electronegativities -RDF125e Radial Distribution Function - 12.5 / weighted by atomic Sanderson electronegativities -RDF130e Radial Distribution Function - 13.0 / weighted by atomic Sanderson electronegativities -RDF135e Radial Distribution Function - 13.5 / weighted by atomic Sanderson electronegativities -RDF140e Radial Distribution Function - 14.0 / weighted by atomic Sanderson electronegativities -RDF145e Radial Distribution Function - 14.5 / weighted by atomic Sanderson electronegativities -RDF150e Radial Distribution Function - 15.0 / weighted by atomic Sanderson electronegativities -RDF155e Radial Distribution Function - 15.5 / weighted by atomic Sanderson electronegativities -RDF010p Radial Distribution Function - 1.0 / weighted by atomic polarizabilities -RDF015p Radial Distribution Function - 1.5 / weighted by atomic polarizabilities -RDF020p Radial Distribution Function - 2.0 / weighted by atomic polarizabilities -RDF025p Radial Distribution Function - 2.5 / weighted by atomic polarizabilities -RDF030p Radial Distribution Function - 3.0 / weighted by atomic polarizabilities -RDF035p Radial Distribution Function - 3.5 / weighted by atomic polarizabilities -RDF040p Radial Distribution Function - 4.0 / weighted by atomic polarizabilities -RDF045p Radial Distribution Function - 4.5 / weighted by atomic polarizabilities -RDF050p Radial Distribution Function - 5.0 / weighted by atomic polarizabilities -RDF055p Radial Distribution Function - 5.5 / weighted by atomic polarizabilities -RDF060p Radial Distribution Function - 6.0 / weighted by atomic polarizabilities -RDF065p Radial Distribution Function - 6.5 / weighted by atomic polarizabilities -RDF070p Radial Distribution Function - 7.0 / weighted by atomic polarizabilities -RDF075p Radial Distribution Function - 7.5 / weighted by atomic polarizabilities -RDF080p Radial Distribution Function - 8.0 / weighted by atomic polarizabilities -RDF085p Radial Distribution Function - 8.5 / weighted by atomic polarizabilities -RDF090p Radial Distribution Function - 9.0 / weighted by atomic polarizabilities -RDF095p Radial Distribution Function - 9.5 / weighted by atomic polarizabilities -RDF100p Radial Distribution Function - 10.0 / weighted by atomic polarizabilities -RDF105p Radial Distribution Function - 10.5 / weighted by atomic polarizabilities -RDF110p Radial Distribution Function - 11.0 / weighted by atomic polarizabilities -RDF115p Radial Distribution Function - 11.5 / weighted by atomic polarizabilities -RDF120p Radial Distribution Function - 12.0 / weighted by atomic polarizabilities -RDF125p Radial Distribution Function - 12.5 / weighted by atomic polarizabilities -RDF130p Radial Distribution Function - 13.0 / weighted by atomic polarizabilities -RDF135p Radial Distribution Function - 13.5 / weighted by atomic polarizabilities -RDF140p Radial Distribution Function - 14.0 / weighted by atomic polarizabilities -RDF145p Radial Distribution Function - 14.5 / weighted by atomic polarizabilities -RDF150p Radial Distribution Function - 15.0 / weighted by atomic polarizabilities -RDF155p Radial Distribution Function - 15.5 / weighted by atomic polarizabilities -Mor01u 3D-MoRSE - signal 01 / unweighted -Mor02u 3D-MoRSE - signal 02 / unweighted -Mor03u 3D-MoRSE - signal 03 / unweighted -Mor04u 3D-MoRSE - signal 04 / unweighted -Mor05u 3D-MoRSE - signal 05 / unweighted -Mor06u 3D-MoRSE - signal 06 / unweighted -Mor07u 3D-MoRSE - signal 07 / unweighted -Mor08u 3D-MoRSE - signal 08 / unweighted -Mor09u 3D-MoRSE - signal 09 / unweighted -Mor10u 3D-MoRSE - signal 10 / unweighted -Mor11u 3D-MoRSE - signal 11 / unweighted -Mor12u 3D-MoRSE - signal 12 / unweighted -Mor13u 3D-MoRSE - signal 13 / unweighted -Mor14u 3D-MoRSE - signal 14 / unweighted -Mor15u 3D-MoRSE - signal 15 / unweighted -Mor16u 3D-MoRSE - signal 16 / unweighted -Mor17u 3D-MoRSE - signal 17 / unweighted -Mor18u 3D-MoRSE - signal 18 / unweighted -Mor19u 3D-MoRSE - signal 19 / unweighted -Mor20u 3D-MoRSE - signal 20 / unweighted -Mor21u 3D-MoRSE - signal 21 / unweighted -Mor22u 3D-MoRSE - signal 22 / unweighted -Mor23u 3D-MoRSE - signal 23 / unweighted -Mor24u 3D-MoRSE - signal 24 / unweighted -Mor25u 3D-MoRSE - signal 25 / unweighted -Mor26u 3D-MoRSE - signal 26 / unweighted -Mor27u 3D-MoRSE - signal 27 / unweighted -Mor28u 3D-MoRSE - signal 28 / unweighted -Mor29u 3D-MoRSE - signal 29 / unweighted -Mor30u 3D-MoRSE - signal 30 / unweighted -Mor31u 3D-MoRSE - signal 31 / unweighted -Mor32u 3D-MoRSE - signal 32 / unweighted -Mor01m 3D-MoRSE - signal 01 / weighted by atomic masses -Mor02m 3D-MoRSE - signal 02 / weighted by atomic masses -Mor03m 3D-MoRSE - signal 03 / weighted by atomic masses -Mor04m 3D-MoRSE - signal 04 / weighted by atomic masses -Mor05m 3D-MoRSE - signal 05 / weighted by atomic masses -Mor06m 3D-MoRSE - signal 06 / weighted by atomic masses -Mor07m 3D-MoRSE - signal 07 / weighted by atomic masses -Mor08m 3D-MoRSE - signal 08 / weighted by atomic masses -Mor09m 3D-MoRSE - signal 09 / weighted by atomic masses -Mor10m 3D-MoRSE - signal 10 / weighted by atomic masses -Mor11m 3D-MoRSE - signal 11 / weighted by atomic masses -Mor12m 3D-MoRSE - signal 12 / weighted by atomic masses -Mor13m 3D-MoRSE - signal 13 / weighted by atomic masses -Mor14m 3D-MoRSE - signal 14 / weighted by atomic masses -Mor15m 3D-MoRSE - signal 15 / weighted by atomic masses -Mor16m 3D-MoRSE - signal 16 / weighted by atomic masses -Mor17m 3D-MoRSE - signal 17 / weighted by atomic masses -Mor18m 3D-MoRSE - signal 18 / weighted by atomic masses -Mor19m 3D-MoRSE - signal 19 / weighted by atomic masses -Mor20m 3D-MoRSE - signal 20 / weighted by atomic masses -Mor21m 3D-MoRSE - signal 21 / weighted by atomic masses -Mor22m 3D-MoRSE - signal 22 / weighted by atomic masses -Mor23m 3D-MoRSE - signal 23 / weighted by atomic masses -Mor24m 3D-MoRSE - signal 24 / weighted by atomic masses -Mor25m 3D-MoRSE - signal 25 / weighted by atomic masses -Mor26m 3D-MoRSE - signal 26 / weighted by atomic masses -Mor27m 3D-MoRSE - signal 27 / weighted by atomic masses -Mor28m 3D-MoRSE - signal 28 / weighted by atomic masses -Mor29m 3D-MoRSE - signal 29 / weighted by atomic masses -Mor30m 3D-MoRSE - signal 30 / weighted by atomic masses -Mor31m 3D-MoRSE - signal 31 / weighted by atomic masses -Mor32m 3D-MoRSE - signal 32 / weighted by atomic masses -Mor01v 3D-MoRSE - signal 01 / weighted by atomic van der Waals volumes -Mor02v 3D-MoRSE - signal 02 / weighted by atomic van der Waals volumes -Mor03v 3D-MoRSE - signal 03 / weighted by atomic van der Waals volumes -Mor04v 3D-MoRSE - signal 04 / weighted by atomic van der Waals volumes -Mor05v 3D-MoRSE - signal 05 / weighted by atomic van der Waals volumes -Mor06v 3D-MoRSE - signal 06 / weighted by atomic van der Waals volumes -Mor07v 3D-MoRSE - signal 07 / weighted by atomic van der Waals volumes -Mor08v 3D-MoRSE - signal 08 / weighted by atomic van der Waals volumes -Mor09v 3D-MoRSE - signal 09 / weighted by atomic van der Waals volumes -Mor10v 3D-MoRSE - signal 10 / weighted by atomic van der Waals volumes -Mor11v 3D-MoRSE - signal 11 / weighted by atomic van der Waals volumes -Mor12v 3D-MoRSE - signal 12 / weighted by atomic van der Waals volumes -Mor13v 3D-MoRSE - signal 13 / weighted by atomic van der Waals volumes -Mor14v 3D-MoRSE - signal 14 / weighted by atomic van der Waals volumes -Mor15v 3D-MoRSE - signal 15 / weighted by atomic van der Waals volumes -Mor16v 3D-MoRSE - signal 16 / weighted by atomic van der Waals volumes -Mor17v 3D-MoRSE - signal 17 / weighted by atomic van der Waals volumes -Mor18v 3D-MoRSE - signal 18 / weighted by atomic van der Waals volumes -Mor19v 3D-MoRSE - signal 19 / weighted by atomic van der Waals volumes -Mor20v 3D-MoRSE - signal 20 / weighted by atomic van der Waals volumes -Mor21v 3D-MoRSE - signal 21 / weighted by atomic van der Waals volumes -Mor22v 3D-MoRSE - signal 22 / weighted by atomic van der Waals volumes -Mor23v 3D-MoRSE - signal 23 / weighted by atomic van der Waals volumes -Mor24v 3D-MoRSE - signal 24 / weighted by atomic van der Waals volumes -Mor25v 3D-MoRSE - signal 25 / weighted by atomic van der Waals volumes -Mor26v 3D-MoRSE - signal 26 / weighted by atomic van der Waals volumes -Mor27v 3D-MoRSE - signal 27 / weighted by atomic van der Waals volumes -Mor28v 3D-MoRSE - signal 28 / weighted by atomic van der Waals volumes -Mor29v 3D-MoRSE - signal 29 / weighted by atomic van der Waals volumes -Mor30v 3D-MoRSE - signal 30 / weighted by atomic van der Waals volumes -Mor31v 3D-MoRSE - signal 31 / weighted by atomic van der Waals volumes -Mor32v 3D-MoRSE - signal 32 / weighted by atomic van der Waals volumes -Mor01e 3D-MoRSE - signal 01 / weighted by atomic Sanderson electronegativities -Mor02e 3D-MoRSE - signal 02 / weighted by atomic Sanderson electronegativities -Mor03e 3D-MoRSE - signal 03 / weighted by atomic Sanderson electronegativities -Mor04e 3D-MoRSE - signal 04 / weighted by atomic Sanderson electronegativities -Mor05e 3D-MoRSE - signal 05 / weighted by atomic Sanderson electronegativities -Mor06e 3D-MoRSE - signal 06 / weighted by atomic Sanderson electronegativities -Mor07e 3D-MoRSE - signal 07 / weighted by atomic Sanderson electronegativities -Mor08e 3D-MoRSE - signal 08 / weighted by atomic Sanderson electronegativities -Mor09e 3D-MoRSE - signal 09 / weighted by atomic Sanderson electronegativities -Mor10e 3D-MoRSE - signal 10 / weighted by atomic Sanderson electronegativities -Mor11e 3D-MoRSE - signal 11 / weighted by atomic Sanderson electronegativities -Mor12e 3D-MoRSE - signal 12 / weighted by atomic Sanderson electronegativities -Mor13e 3D-MoRSE - signal 13 / weighted by atomic Sanderson electronegativities -Mor14e 3D-MoRSE - signal 14 / weighted by atomic Sanderson electronegativities -Mor15e 3D-MoRSE - signal 15 / weighted by atomic Sanderson electronegativities -Mor16e 3D-MoRSE - signal 16 / weighted by atomic Sanderson electronegativities -Mor17e 3D-MoRSE - signal 17 / weighted by atomic Sanderson electronegativities -Mor18e 3D-MoRSE - signal 18 / weighted by atomic Sanderson electronegativities -Mor19e 3D-MoRSE - signal 19 / weighted by atomic Sanderson electronegativities -Mor20e 3D-MoRSE - signal 20 / weighted by atomic Sanderson electronegativities -Mor21e 3D-MoRSE - signal 21 / weighted by atomic Sanderson electronegativities -Mor22e 3D-MoRSE - signal 22 / weighted by atomic Sanderson electronegativities -Mor23e 3D-MoRSE - signal 23 / weighted by atomic Sanderson electronegativities -Mor24e 3D-MoRSE - signal 24 / weighted by atomic Sanderson electronegativities -Mor25e 3D-MoRSE - signal 25 / weighted by atomic Sanderson electronegativities -Mor26e 3D-MoRSE - signal 26 / weighted by atomic Sanderson electronegativities -Mor27e 3D-MoRSE - signal 27 / weighted by atomic Sanderson electronegativities -Mor28e 3D-MoRSE - signal 28 / weighted by atomic Sanderson electronegativities -Mor29e 3D-MoRSE - signal 29 / weighted by atomic Sanderson electronegativities -Mor30e 3D-MoRSE - signal 30 / weighted by atomic Sanderson electronegativities -Mor31e 3D-MoRSE - signal 31 / weighted by atomic Sanderson electronegativities -Mor32e 3D-MoRSE - signal 32 / weighted by atomic Sanderson electronegativities -Mor01p 3D-MoRSE - signal 01 / weighted by atomic polarizabilities -Mor02p 3D-MoRSE - signal 02 / weighted by atomic polarizabilities -Mor03p 3D-MoRSE - signal 03 / weighted by atomic polarizabilities -Mor04p 3D-MoRSE - signal 04 / weighted by atomic polarizabilities -Mor05p 3D-MoRSE - signal 05 / weighted by atomic polarizabilities -Mor06p 3D-MoRSE - signal 06 / weighted by atomic polarizabilities -Mor07p 3D-MoRSE - signal 07 / weighted by atomic polarizabilities -Mor08p 3D-MoRSE - signal 08 / weighted by atomic polarizabilities -Mor09p 3D-MoRSE - signal 09 / weighted by atomic polarizabilities -Mor10p 3D-MoRSE - signal 10 / weighted by atomic polarizabilities -Mor11p 3D-MoRSE - signal 11 / weighted by atomic polarizabilities -Mor12p 3D-MoRSE - signal 12 / weighted by atomic polarizabilities -Mor13p 3D-MoRSE - signal 13 / weighted by atomic polarizabilities -Mor14p 3D-MoRSE - signal 14 / weighted by atomic polarizabilities -Mor15p 3D-MoRSE - signal 15 / weighted by atomic polarizabilities -Mor16p 3D-MoRSE - signal 16 / weighted by atomic polarizabilities -Mor17p 3D-MoRSE - signal 17 / weighted by atomic polarizabilities -Mor18p 3D-MoRSE - signal 18 / weighted by atomic polarizabilities -Mor19p 3D-MoRSE - signal 19 / weighted by atomic polarizabilities -Mor20p 3D-MoRSE - signal 20 / weighted by atomic polarizabilities -Mor21p 3D-MoRSE - signal 21 / weighted by atomic polarizabilities -Mor22p 3D-MoRSE - signal 22 / weighted by atomic polarizabilities -Mor23p 3D-MoRSE - signal 23 / weighted by atomic polarizabilities -Mor24p 3D-MoRSE - signal 24 / weighted by atomic polarizabilities -Mor25p 3D-MoRSE - signal 25 / weighted by atomic polarizabilities -Mor26p 3D-MoRSE - signal 26 / weighted by atomic polarizabilities -Mor27p 3D-MoRSE - signal 27 / weighted by atomic polarizabilities -Mor28p 3D-MoRSE - signal 28 / weighted by atomic polarizabilities -Mor29p 3D-MoRSE - signal 29 / weighted by atomic polarizabilities -Mor30p 3D-MoRSE - signal 30 / weighted by atomic polarizabilities -Mor31p 3D-MoRSE - signal 31 / weighted by atomic polarizabilities -Mor32p 3D-MoRSE - signal 32 / weighted by atomic polarizabilities -L1u 1st component size directional WHIM index / unweighted -L2u 2nd component size directional WHIM index / unweighted -L3u 3rd component size directional WHIM index / unweighted -P1u 1st component shape directional WHIM index / unweighted -P2u 2nd component shape directional WHIM index / unweighted -G1u 1st component symmetry directional WHIM index / unweighted -G2u 2st component symmetry directional WHIM index / unweighted -G3u 3st component symmetry directional WHIM index / unweighted -E1u 1st component accessibility directional WHIM index / unweighted -E2u 2nd component accessibility directional WHIM index / unweighted -E3u 3rd component accessibility directional WHIM index / unweighted -L1m 1st component size directional WHIM index / weighted by atomic masses -L2m 2nd component size directional WHIM index / weighted by atomic masses -L3m 3rd component size directional WHIM index / weighted by atomic masses -P1m 1st component shape directional WHIM index / weighted by atomic masses -P2m 2nd component shape directional WHIM index / weighted by atomic masses -G1m 1st component symmetry directional WHIM index / weighted by atomic masses -G2m 2st component symmetry directional WHIM index / weighted by atomic masses -G3m 3st component symmetry directional WHIM index / weighted by atomic masses -E1m 1st component accessibility directional WHIM index / weighted by atomic masses -E2m 2nd component accessibility directional WHIM index / weighted by atomic masses -E3m 3rd component accessibility directional WHIM index / weighted by atomic masses -L1v 1st component size directional WHIM index / weighted by atomic van der Waals volumes -L2v 2nd component size directional WHIM index / weighted by atomic van der Waals volumes -L3v 3rd component size directional WHIM index / weighted by atomic van der Waals volumes -P1v 1st component shape directional WHIM index / weighted by atomic van der Waals volumes -P2v 2nd component shape directional WHIM index / weighted by atomic van der Waals volumes -G1v 1st component symmetry directional WHIM index / weighted by atomic van der Waals volumes -G2v 2st component symmetry directional WHIM index / weighted by atomic van der Waals volumes -G3v 3st component symmetry directional WHIM index / weighted by atomic van der Waals volumes -E1v 1st component accessibility directional WHIM index / weighted by atomic van der Waals volumes -E2v 2nd component accessibility directional WHIM index / weighted by atomic van der Waals volumes -E3v 3rd component accessibility directional WHIM index / weighted by atomic van der Waals volumes -L1e 1st component size directional WHIM index / weighted by atomic Sanderson electronegativities -L2e 2nd component size directional WHIM index / weighted by atomic Sanderson electronegativities -L3e 3rd component size directional WHIM index / weighted by atomic Sanderson electronegativities -P1e 1st component shape directional WHIM index / weighted by atomic Sanderson electronegativities -P2e 2nd component shape directional WHIM index / weighted by atomic Sanderson electronegativities -G1e 1st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities -G2e 2st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities -G3e 3st component symmetry directional WHIM index / weighted by atomic Sanderson electronegativities -E1e 1st component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities -E2e 2nd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities -E3e 3rd component accessibility directional WHIM index / weighted by atomic Sanderson electronegativities -L1p 1st component size directional WHIM index / weighted by atomic polarizabilities -L2p 2nd component size directional WHIM index / weighted by atomic polarizabilities -L3p 3rd component size directional WHIM index / weighted by atomic polarizabilities -P1p 1st component shape directional WHIM index / weighted by atomic polarizabilities -P2p 2nd component shape directional WHIM index / weighted by atomic polarizabilities -G1p 1st component symmetry directional WHIM index / weighted by atomic polarizabilities -G2p 2st component symmetry directional WHIM index / weighted by atomic polarizabilities -G3p 3st component symmetry directional WHIM index / weighted by atomic polarizabilities -E1p 1st component accessibility directional WHIM index / weighted by atomic polarizabilities -E2p 2nd component accessibility directional WHIM index / weighted by atomic polarizabilities -E3p 3rd component accessibility directional WHIM index / weighted by atomic polarizabilities -L1s 1st component size directional WHIM index / weighted by atomic electrotopological states -L2s 2nd component size directional WHIM index / weighted by atomic electrotopological states -L3s 3rd component size directional WHIM index / weighted by atomic electrotopological states -P1s 1st component shape directional WHIM index / weighted by atomic electrotopological states -P2s 2nd component shape directional WHIM index / weighted by atomic electrotopological states -G1s 1st component symmetry directional WHIM index / weighted by atomic electrotopological states -G2s 2st component symmetry directional WHIM index / weighted by atomic electrotopological states -G3s 3st component symmetry directional WHIM index / weighted by atomic electrotopological states -E1s 1st component accessibility directional WHIM index / weighted by atomic electrotopological states -E2s 2nd component accessibility directional WHIM index / weighted by atomic electrotopological states -E3s 3rd component accessibility directional WHIM index / weighted by atomic electrotopological states -Tu T total size index / unweighted -Tm T total size index / weighted by atomic masses -Tv T total size index / weighted by atomic van der Waals volumes -Te T total size index / weighted by atomic Sanderson electronegativities -Tp T total size index / weighted by atomic polarizabilities -Ts T total size index / weighted by atomic electrotopological states -Au A total size index / unweighted -Am A total size index / weighted by atomic masses -Av A total size index / weighted by atomic van der Waals volumes -Ae A total size index / weighted by atomic Sanderson electronegativities -Ap A total size index / weighted by atomic polarizabilities -As A total size index / weighted by atomic electrotopological states -Gu G total symmetry index / unweighted -Gm G total symmetry index / weighted by atomic masses -Gs G total symmetry index / weighted by atomic electrotopological states -Ku K global shape index / unweighted -Km K global shape index / weighted by atomic masses -Kv K global shape index / weighted by atomic van der Waals volumes -Ke K global shape index / weighted by atomic Sanderson electronegativities -Kp K global shape index / weighted by atomic polarizabilities -Ks K global shape index / weighted by atomic electrotopological states -Du D total accessibility index / unweighted -Dm D total accessibility index / weighted by atomic masses -Dv D total accessibility index / weighted by atomic van der Waals volumes -De D total accessibility index / weighted by atomic Sanderson electronegativities -Dp D total accessibility index / weighted by atomic polarizabilities -Ds D total accessibility index / weighted by atomic electrotopological states -Vu V total size index / unweighted -Vm V total size index / weighted by atomic masses -Vv V total size index / weighted by atomic van der Waals volumes -Ve V total size index / weighted by atomic Sanderson electronegativities -Vp V total size index / weighted by atomic polarizabilities -Vs V total size index / weighted by atomic electrotopological states -ITH total information content on the leverage equality -ISH standardized information content on the leverage equality -HIC mean information content on the leverage magnitude -HGM geometric mean on the leverage magnitude -H0u H autocorrelation of lag 0 / unweighted -H1u H autocorrelation of lag 1 / unweighted -H2u H autocorrelation of lag 2 / unweighted -H3u H autocorrelation of lag 3 / unweighted -H4u H autocorrelation of lag 4 / unweighted -H5u H autocorrelation of lag 5 / unweighted -H6u H autocorrelation of lag 6 / unweighted -H7u H autocorrelation of lag 7 / unweighted -H8u H autocorrelation of lag 8 / unweighted -HTu H total index / unweighted -HATS0u leverage-weighted autocorrelation of lag 0 / unweighted -HATS1u leverage-weighted autocorrelation of lag 1 / unweighted -HATS2u leverage-weighted autocorrelation of lag 2 / unweighted -HATS3u leverage-weighted autocorrelation of lag 3 / unweighted -HATS4u leverage-weighted autocorrelation of lag 4 / unweighted -HATS5u leverage-weighted autocorrelation of lag 5 / unweighted -HATS6u leverage-weighted autocorrelation of lag 6 / unweighted -HATS7u leverage-weighted autocorrelation of lag 7 / unweighted -HATS8u leverage-weighted autocorrelation of lag 8 / unweighted -HATSu leverage-weighted total index / unweighted -H0m H autocorrelation of lag 0 / weighted by atomic masses -H1m H autocorrelation of lag 1 / weighted by atomic masses -H2m H autocorrelation of lag 2 / weighted by atomic masses -H3m H autocorrelation of lag 3 / weighted by atomic masses -H4m H autocorrelation of lag 4 / weighted by atomic masses -H5m H autocorrelation of lag 5 / weighted by atomic masses -H6m H autocorrelation of lag 6 / weighted by atomic masses -H7m H autocorrelation of lag 7 / weighted by atomic masses -H8m H autocorrelation of lag 8 / weighted by atomic masses -HTm H total index / weighted by atomic masses -HATS0m leverage-weighted autocorrelation of lag 0 / weighted by atomic masses -HATS1m leverage-weighted autocorrelation of lag 1 / weighted by atomic masses -HATS2m leverage-weighted autocorrelation of lag 2 / weighted by atomic masses -HATS3m leverage-weighted autocorrelation of lag 3 / weighted by atomic masses -HATS4m leverage-weighted autocorrelation of lag 4 / weighted by atomic masses -HATS5m leverage-weighted autocorrelation of lag 5 / weighted by atomic masses -HATS6m leverage-weighted autocorrelation of lag 6 / weighted by atomic masses -HATS7m leverage-weighted autocorrelation of lag 7 / weighted by atomic masses -HATS8m leverage-weighted autocorrelation of lag 8 / weighted by atomic masses -HATSm leverage-weighted total index / weighted by atomic masses -H0v H autocorrelation of lag 0 / weighted by atomic van der Waals volumes -H1v H autocorrelation of lag 1 / weighted by atomic van der Waals volumes -H2v H autocorrelation of lag 2 / weighted by atomic van der Waals volumes -H3v H autocorrelation of lag 3 / weighted by atomic van der Waals volumes -H4v H autocorrelation of lag 4 / weighted by atomic van der Waals volumes -H5v H autocorrelation of lag 5 / weighted by atomic van der Waals volumes -H6v H autocorrelation of lag 6 / weighted by atomic van der Waals volumes -H7v H autocorrelation of lag 7 / weighted by atomic van der Waals volumes -H8v H autocorrelation of lag 8 / weighted by atomic van der Waals volumes -HTv H total index / weighted by atomic van der Waals volumes -HATS0v leverage-weighted autocorrelation of lag 0 / weighted by atomic van der Waals volumes -HATS1v leverage-weighted autocorrelation of lag 1 / weighted by atomic van der Waals volumes -HATS2v leverage-weighted autocorrelation of lag 2 / weighted by atomic van der Waals volumes -HATS3v leverage-weighted autocorrelation of lag 3 / weighted by atomic van der Waals volumes -HATS4v leverage-weighted autocorrelation of lag 4 / weighted by atomic van der Waals volumes -HATS5v leverage-weighted autocorrelation of lag 5 / weighted by atomic van der Waals volumes -HATS6v leverage-weighted autocorrelation of lag 6 / weighted by atomic van der Waals volumes -HATS7v leverage-weighted autocorrelation of lag 7 / weighted by atomic van der Waals volumes -HATS8v leverage-weighted autocorrelation of lag 8 / weighted by atomic van der Waals volumes -HATSv leverage-weighted total index / weighted by atomic van der Waals volumes -H0e H autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities -H1e H autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities -H2e H autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities -H3e H autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities -H4e H autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities -H5e H autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities -H6e H autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities -H7e H autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities -H8e H autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities -HTe H total index / weighted by atomic Sanderson electronegativities -HATS0e leverage-weighted autocorrelation of lag 0 / weighted by atomic Sanderson electronegativities -HATS1e leverage-weighted autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities -HATS2e leverage-weighted autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities -HATS3e leverage-weighted autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities -HATS4e leverage-weighted autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities -HATS5e leverage-weighted autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities -HATS6e leverage-weighted autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities -HATS7e leverage-weighted autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities -HATS8e leverage-weighted autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities -HATSe leverage-weighted total index / weighted by atomic Sanderson electronegativities -H0p H autocorrelation of lag 0 / weighted by atomic polarizabilities -H1p H autocorrelation of lag 1 / weighted by atomic polarizabilities -H2p H autocorrelation of lag 2 / weighted by atomic polarizabilities -H3p H autocorrelation of lag 3 / weighted by atomic polarizabilities -H4p H autocorrelation of lag 4 / weighted by atomic polarizabilities -H5p H autocorrelation of lag 5 / weighted by atomic polarizabilities -H6p H autocorrelation of lag 6 / weighted by atomic polarizabilities -H7p H autocorrelation of lag 7 / weighted by atomic polarizabilities -H8p H autocorrelation of lag 8 / weighted by atomic polarizabilities -HTp H total index / weighted by atomic polarizabilities -HATS0p leverage-weighted autocorrelation of lag 0 / weighted by atomic polarizabilities -HATS1p leverage-weighted autocorrelation of lag 1 / weighted by atomic polarizabilities -HATS2p leverage-weighted autocorrelation of lag 2 / weighted by atomic polarizabilities -HATS3p leverage-weighted autocorrelation of lag 3 / weighted by atomic polarizabilities -HATS4p leverage-weighted autocorrelation of lag 4 / weighted by atomic polarizabilities -HATS5p leverage-weighted autocorrelation of lag 5 / weighted by atomic polarizabilities -HATS6p leverage-weighted autocorrelation of lag 6 / weighted by atomic polarizabilities -HATS7p leverage-weighted autocorrelation of lag 7 / weighted by atomic polarizabilities -HATS8p leverage-weighted autocorrelation of lag 8 / weighted by atomic polarizabilities -HATSp leverage-weighted total index / weighted by atomic polarizabilities -RCON Randic-type R matrix connectivity -RARS R matrix average row sum -REIG first eigenvalue of the R matrix -R1u R autocorrelation of lag 1 / unweighted -R2u R autocorrelation of lag 2 / unweighted -R3u R autocorrelation of lag 3 / unweighted -R4u R autocorrelation of lag 4 / unweighted -R5u R autocorrelation of lag 5 / unweighted -R6u R autocorrelation of lag 6 / unweighted -R7u R autocorrelation of lag 7 / unweighted -R8u R autocorrelation of lag 8 / unweighted -RTu R total index / unweighted -R1u+ R maximal autocorrelation of lag 1 / unweighted -R2u+ R maximal autocorrelation of lag 2 / unweighted -R3u+ R maximal autocorrelation of lag 3 / unweighted -R4u+ R maximal autocorrelation of lag 4 / unweighted -R5u+ R maximal autocorrelation of lag 5 / unweighted -R6u+ R maximal autocorrelation of lag 6 / unweighted -R7u+ R maximal autocorrelation of lag 7 / unweighted -R8u+ R maximal autocorrelation of lag 8 / unweighted -RTu+ R maximal index / unweighted -R1m R autocorrelation of lag 1 / weighted by atomic masses -R2m R autocorrelation of lag 2 / weighted by atomic masses -R3m R autocorrelation of lag 3 / weighted by atomic masses -R4m R autocorrelation of lag 4 / weighted by atomic masses -R5m R autocorrelation of lag 5 / weighted by atomic masses -R6m R autocorrelation of lag 6 / weighted by atomic masses -R7m R autocorrelation of lag 7 / weighted by atomic masses -R8m R autocorrelation of lag 8 / weighted by atomic masses -RTm R total index / weighted by atomic masses -R1m+ R maximal autocorrelation of lag 1 / weighted by atomic masses -R2m+ R maximal autocorrelation of lag 2 / weighted by atomic masses -R3m+ R maximal autocorrelation of lag 3 / weighted by atomic masses -R4m+ R maximal autocorrelation of lag 4 / weighted by atomic masses -R5m+ R maximal autocorrelation of lag 5 / weighted by atomic masses -R6m+ R maximal autocorrelation of lag 6 / weighted by atomic masses -R7m+ R maximal autocorrelation of lag 7 / weighted by atomic masses -R8m+ R maximal autocorrelation of lag 8 / weighted by atomic masses -RTm+ R maximal index / weighted by atomic masses -R1v R autocorrelation of lag 1 / weighted by atomic van der Waals volumes -R2v R autocorrelation of lag 2 / weighted by atomic van der Waals volumes -R3v R autocorrelation of lag 3 / weighted by atomic van der Waals volumes -R4v R autocorrelation of lag 4 / weighted by atomic van der Waals volumes -R5v R autocorrelation of lag 5 / weighted by atomic van der Waals volumes -R6v R autocorrelation of lag 6 / weighted by atomic van der Waals volumes -R7v R autocorrelation of lag 7 / weighted by atomic van der Waals volumes -R8v R autocorrelation of lag 8 / weighted by atomic van der Waals volumes -RTv R total index / weighted by atomic van der Waals volumes -R1v+ R maximal autocorrelation of lag 1 / weighted by atomic van der Waals volumes -R2v+ R maximal autocorrelation of lag 2 / weighted by atomic van der Waals volumes -R3v+ R maximal autocorrelation of lag 3 / weighted by atomic van der Waals volumes -R4v+ R maximal autocorrelation of lag 4 / weighted by atomic van der Waals volumes -R5v+ R maximal autocorrelation of lag 5 / weighted by atomic van der Waals volumes -R6v+ R maximal autocorrelation of lag 6 / weighted by atomic van der Waals volumes -R7v+ R maximal autocorrelation of lag 7 / weighted by atomic van der Waals volumes -R8v+ R maximal autocorrelation of lag 8 / weighted by atomic van der Waals volumes -RTv+ R maximal index / weighted by atomic van der Waals volumes -R1e R autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities -R2e R autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities -R3e R autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities -R4e R autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities -R5e R autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities -R6e R autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities -R7e R autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities -R8e R autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities -RTe R total index / weighted by atomic Sanderson electronegativities -R1e+ R maximal autocorrelation of lag 1 / weighted by atomic Sanderson electronegativities -R2e+ R maximal autocorrelation of lag 2 / weighted by atomic Sanderson electronegativities -R3e+ R maximal autocorrelation of lag 3 / weighted by atomic Sanderson electronegativities -R4e+ R maximal autocorrelation of lag 4 / weighted by atomic Sanderson electronegativities -R5e+ R maximal autocorrelation of lag 5 / weighted by atomic Sanderson electronegativities -R6e+ R maximal autocorrelation of lag 6 / weighted by atomic Sanderson electronegativities -R7e+ R maximal autocorrelation of lag 7 / weighted by atomic Sanderson electronegativities -R8e+ R maximal autocorrelation of lag 8 / weighted by atomic Sanderson electronegativities -RTe+ R maximal index / weighted by atomic Sanderson electronegativities -R1p R autocorrelation of lag 1 / weighted by atomic polarizabilities -R2p R autocorrelation of lag 2 / weighted by atomic polarizabilities -R3p R autocorrelation of lag 3 / weighted by atomic polarizabilities -R4p R autocorrelation of lag 4 / weighted by atomic polarizabilities -R5p R autocorrelation of lag 5 / weighted by atomic polarizabilities -R6p R autocorrelation of lag 6 / weighted by atomic polarizabilities -R7p R autocorrelation of lag 7 / weighted by atomic polarizabilities -R8p R autocorrelation of lag 8 / weighted by atomic polarizabilities -RTp R total index / weighted by atomic polarizabilities -R1p+ R maximal autocorrelation of lag 1 / weighted by atomic polarizabilities -R2p+ R maximal autocorrelation of lag 2 / weighted by atomic polarizabilities -R3p+ R maximal autocorrelation of lag 3 / weighted by atomic polarizabilities -R4p+ R maximal autocorrelation of lag 4 / weighted by atomic polarizabilities -R5p+ R maximal autocorrelation of lag 5 / weighted by atomic polarizabilities -R6p+ R maximal autocorrelation of lag 6 / weighted by atomic polarizabilities -R7p+ R maximal autocorrelation of lag 7 / weighted by atomic polarizabilities -R8p+ R maximal autocorrelation of lag 8 / weighted by atomic polarizabilities -RTp+ R maximal index / weighted by atomic polarizabilities -nCp number of terminal primary C(sp3) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) -nCs number of total secondary C(sp3) Y = H or any heteroatom -nCt number of total tertiary C(sp3) Y = H or any heteroatom -nCq number of total quaternary C(sp3) -nCrs number of ring secondary C(sp3) Y = H or any heteroatom -nCrt number of ring tertiary C(sp3) Y = H or any heteroatom -nCrq number of ring quaternary C(sp3) -nCar number of aromatic C(sp2) -nCbH number of unsubstituted benzene C(sp2) -nCb– number of substituted benzene C(sp2) Y = carbon or any heteroatom -nCconj number of non-aromatic conjugated C(sp2) -nR=Cp number of terminal primary C(sp2) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) -nR=Cs number of aliphatic secondary C(sp2) Y = H or any heteroatom -nR=Ct number of aliphatic tertiary C(sp2) -n=C= number of allenes groups -nR#CH/X number of terminal C(sp) Y = any terminal atom or heteroaromatic group (i.e. H, X, OH, NH2, etc.) -nR#C– number of non-terminal C(sp) Y = C or any non-terminal heteroatom -nROCN number of cyanates (aliphatic) -nArOCN number of cyanates (aromatic) -nRNCO number of isocyanates (aliphatic) -nArNCO number of isocyanates (aromatic) -nRSCN number of thiocyanates (aliphatic) -nArSCN number of thiocyanates (aromatic) -nRNCS number of isothiocyanates (aliphatic) -nArNCS number of isothiocyanates (aromatic) -nRCOOH number of carboxylic acids (aliphatic) -nArCOOH number of carboxylic acids (aromatic) -nRCOOR number of esters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C -nArCOOR number of esters (aromatic) Y = Al or Ar -nRCONH2 number of primary amides (aliphatic) Al = H or aliphatic group linked through C -nArCONH2 number of primary amides (aromatic) -nRCONHR number of secondary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C -nArCONHR number of secondary amides (aromatic) Y = Ar or Al (not H, not C = O) -nRCONR2 number of tertiary amides (aliphatic) Y = Ar or Al (not H, not C = O) Al = H or aliphatic group linked through C -nArCONR2 number of tertiary amides (aromatic) Y = Ar or Al (not H, not C = O) -nROCON number of (thio-) carbamates (aliphatic) Y = O or S Al = H or aliphatic group linked through any atom -nArOCON number of (thio-) carbamates (aromatic) Y1 = O or S Y2 = H or aliphatic or aromatic group linked through any atom Ar = aromatic group linked through any atom -nRCOX number of acyl halogenides (aliphatic) -nArCOX number of acyl halogenides (aromatic) -nRCSOH number of thioacids (aliphatic) -nArCSOH number of thioacids (aromatic) -nRCSSH number of dithioacids (aliphatic) -nArCSSH number of dithioacids (aromatic) -nRCOSR number of thioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C -nArCOSR number of thioesters (aromatic) -nRCSSR number of dithioesters (aliphatic) Y = Ar or Al (not H) Al = H or aliphatic group linked through C -nArCSSR number of dithioesters (aromatic) Y = Ar or Al (not H) -nRCHO number of aldehydes (aliphatic) -nArCHO number of aldehydes (aromatic) -nRCO number of ketones (aliphatic) -nArCO number of ketones (aromatic) Y = Al or Ar -nCONN number of urea (-thio) derivatives Y = O or S -nC=O(OR)2 number of carbonate (-thio) derivatives Y = O or S -nN=C-N< number of amidine derivatives Y = C or H -nC(=N)N2 number of guanidine derivatives -nRC=N number of imines (aliphatic) Y = H,C or N (two-connected) Al = H or aliphatic group linked through C -nArC=N number of imines (aromatic) Y = H,C or N (two-connected) -nRCNO number of oximes (aliphatic) Y = H, Ar or Al -nArCNO number of oximes (aromatic) Y = H, Ar or Al -nRNH2 number of primary amines (aliphatic) Al = aliphatic group linked through C (not C = O) -nArNH2 number of primary amines (aromatic) -nRNHR number of secondary amines (aliphatic) Al = aliphatic group linked through C (not C = O) -nArNHR number of secondary amines (aromatic) Y = Ar or Al (not C = O) -nRNR2 number of tertiary amines (aliphatic) Al = aliphatic group linked through C (not C = O) -nArNR2 number of tertiary amines (aromatic) Y = Ar or Al (not C = O) -nN-N number of N hydrazines Y = C or H -nN=N number of N azo-derivatives Y = C or H -nRCN number of nitriles (aliphatic) -nArCN number of nitriles (aromatic) -nN+ number of positive charged N -nNq number of quaternary N -nRNHO number of hydroxylamines (aliphatic) Y = H, Al or Ar -nArNHO number of hydroxylamines (aromatic) Y = H, Al or Ar -nRNNOx number of N-nitroso groups (aliphatic) Al = H or aliphatic group linked through C -nArNNOx number of N-nitroso groups (aromatic) Y = H, Al or Ar -nRNO number of nitroso groups (aliphatic) -nArNO number of nitroso groups (aromatic) -nRNO2 number of nitro groups (aliphatic) Al = H or aliphatic group linked through carbon -nArNO2 number of nitro groups (aromatic) Al = aromatic group linked through carbon -nN(CO)2 number of imides (thio-) Y = H or C Y1 = O or S -nC=N-N< number of hydrazones Y = C or H -nROH number of hydroxyl groups Al = aliphatic group linked through any atom -nArOH number of aromatic hydroxyls Ar = aromatic group linked through any atom -nOHp number of primary alcohols -nOHs number of secondary alcohols -nOHt number of tertiary alcohols -nROR number of ethers (aliphatic) Al = aliphatic group linked through C (not C = O, not C # N) -nArOR number of ethers (aromatic) Y = Ar or Al (not C = O, not C # N) -nROX number of hypohalogenides (aliphatic) -nArOX number of hypohalogenides (aromatic) -nO(C=O)2 number of anhydrides (thio-) Y = O or S -nH2O number of water molecules -nSH number of thiols -nC=S number of thioketones -nRSR number of sulfides -nRSSR number of disulfides -nSO number of sulfoxides -nS(=O)2 number of sulfones -nSOH number of sulfenic (thio-) acids Y = O or S -nSOOH number of sulfinic (thio-/dithio-)acids Y = O or S -nSO2OH number of sulfonic (thio-/dithio-) acids Y = O or S -nSO3OH number of sulfuric (thio-/dithio-) acids Y = O or S -nSO2 number of sulfites (thio-/ dithio-) Y = O or S -nSO3 number of sulfonates (thio- / dithio-) Y = O or S -nSO4 number of sulfates (thio- / dithio-) Y = O or S -nSO2N number of sulfonamides / sulfinamides / sulfenamides (thio- / dithio-) -nPO3 number of phosphites / thiophosphites Y = O or S -nPO4 number of phosphates / thiophosphates Y = O or S -nPR3 number of phosphanes Y = H, C, halogens -nP(=O)O2R number of phosphonates / thiophosphonates Y = O or S Y1 = H, C, halogens -nP(=O)R3/nPR5 number of phosphoranes / thiophosphoranes Y = O or S -nCH2RX number of CH2RX -nCHR2X number of CHR2X -nCR3X number of CR3X -nR=CHX number of R=CHX -nR=CRX number of R=CRX -nR#CX number of R#CX -nCHRX2 number of CHRX2 -nCR2X2 number of CR2X2 -nR=CX2 number of R=CX2 -nCRX3 number of CRX3 -nArX number of X on aromatic ring -nCXr number of X on ring C(sp3) -nCXr= number of X on ring C(sp2) -nCconjX number of X on exo-conjugated C -nAziridines number of Aziridines -nOxiranes number of Oxiranes -nThiranes number of Thiranes -nAzetidines number of Azetidines -nOxetanes number of Oxetanes -nThioethanes number of Thioethanes -nBeta-Lactams number of Beta-Lactams -nPyrrolidines number of Pyrrolidines -nOxolanes number of Oxolanes -nth-Thiophenes number of tetrahydro-Thiophenes -nPyrroles number of Pyrroles -nPyrazoles number of Pyrazoles -nImidazoles number of Imidazoles -nFuranes number of Furanes -nThiophenes number of Thiophenes -nOxazoles number of Oxazoles -nIsoxazoles number of Isoxazoles -nThiazoles number of Thiazoles -nIsothiazoles number of Isothiazoles -nTriazoles number of Triazoles -nPyridines number of Pyridines -nPyridazines number of Pyridazines -nPyrimidines number of Pyrimidines -nPyrazines number of Pyrazines -n135-Triazines number of 135-Triazines -n124-Triazines number of 124-Triazines -nHDon number of donor atoms for H-bonds (N and O) -nHAcc number of acceptor atoms for H-bonds (N, O, F) -nHBonds number of intramolecular H-bonds Y1 = B, N, O, Al, P, S Y2 = N, O, F The geometric distance between H and Y2 must be in the range 1 - 2,7 A. -C-001 CH3R / CH4 -C-002 CH2R2 -C-003 CHR3 -C-004 CR4 -C-005 CH3X -C-006 CH2RX -C-007 CH2X2 -C-008 CHR2X -C-009 CHRX2 -C-010 CHX3 -C-011 CR3X -C-012 CR2X2 -C-013 CRX3 -C-014 CX4 -C-015 =CH2 -C-016 =CHR -C-017 =CR2 -C-018 =CHX -C-019 =CRX -C-020 =CX2 -C-021 #CH -C-022 #CR / R=C=R -C-023 #CX -C-024 R--CH--R -C-025 R--CR--R -C-026 R--CX--R -C-027 R--CH--X -C-028 R--CR--X -C-029 R--CX--X -C-030 X--CH--X -C-031 X--CR--X -C-032 X--CX--X -C-033 R--CH..X -C-034 R--CR..X -C-035 R--CX..X -C-036 Al-CH=X -C-037 Ar-CH=X -C-038 Al-C(=X)-Al -C-039 Ar-C(=X)-R -C-040 R-C(=X)-X / R-C#X / X=C=X -C-041 X-C(=X)-X -C-042 X--CH..X -C-043 X--CR..X -C-044 X--CX..X -U-045 undefined -H-046 Ha attached to C0(sp3) no X attached to next C -H-047 Ha attached to C1(sp3) / C0(sp2) -H-048 Ha attached to C2(sp3) / C1(sp2) / C0(sp) -H-049 Ha attached to C3(sp3) / C2(sp2) / C3(sp2) / C3(sp) -H-050 H attached to heteroatom -H-051 H attached to alpha-Cb -H-052 Ha attached to C0(sp3) with 1X attached to next C -H-053 Ha attached to C0(sp3) with 2X attached to next C -H-054 Ha attached to C0(sp3) with 3X attached to next C -H-055 Ha attached to C0(sp3) with 4X attached to next C -O-056 alcohol -O-057 phenol / enol / carboxyl OH -O-058 =O -O-059 Al-O-Al -O-060 Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X -O-061 O-- c -O-062 O- (negatively charged) -O-063 R-O-O-R -Se-064 Any-Se-Any -Se-065 =Se -N-066 Al-NH2 -N-067 Al2-NH -N-068 Al3-N -N-069 Ar-NH2 / X-NH2 -N-070 Ar-NH-Al -N-071 Ar-NAl2 -N-072 RCO-N< / >N-X=X -N-073 Ar2NH / Ar3N / Ar2N-Al / R..N..Rd -N-074 R#N / R=N- -N-075 R--N--Re / R--N--X -N-076 Ar-NO2 / R--N(--R)--Of / RO-NO -N-077 Al-NO2 -N-078 Ar-N=X / X-N=X -N-079 N+ (positively charged) -U-080 undefined -F-081 Fa attached to C1(sp3) -F-082 Fa attached to C2(sp3) -F-083 Fa attached to C3(sp3) -F-084 Fa attached to C1(sp2) -F-085 Fa attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X -Cl-086 Cla attached to C1(sp3) -Cl-087 Cla attached to C2(sp3) -Cl-088 Cla attached to C3(sp3) -Cl-089 Cla attached to C1(sp2) -Cl-090 Cla attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X -Br-091 Bra attached to C1(sp3) -Br-092 Bra attached to C2(sp3) -Br-093 Bra attached to C3(sp3) -Br-094 Bra attached to C1(sp2) -Br-095 Bra attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X -I-096 Ia attached to C1(sp3) -I-097 Ia attached to C2(sp3) -I-098 Ia attached to C3(sp3) -I-099 Ia attached to C1(sp2) -I-100 Ia attached to C2(sp2)-C4(sp2) / C1(sp) / C4(sp3) / X -F-101 fluoride ion -Cl-102 chloride ion -Br-103 bromide ion -I-104 iodide ion -U-105 undefined -S-106 R-SH -S-107 R2S / RS-SR -S-108 R=S -S-109 R-SO-R -S-110 R-SO2-R -Si-111 >Si< -B-112 >B- as in boranes -U-113 undefined -U-114 undefined -P-115 P ylids -P-116 R3-P=X -P-117 X3-P=X (phosphate) -P-118 PX3 (phosphite) -P-119 PR3 (phosphine) -P-120 C-P(X)2=X (phosphonate) -qpmax maximum positive charge -qnmax maximum negative charge -Qpos total positive charge -Qneg total negative charge -Qtot total absolute charge (electronic charge index - ECI) -Qmean mean absolute charge (charge polarization) -Q2 total squared charge -RPCG relative positive charge -RNCG relative negative charge -SPP submolecular polarity parameter -TE1 topological electronic descriptor -TE2 topological electronic descriptor (bond resctricted) -PCWTe partial charge weighted topological electronic descriptor -LDI local dipole index -Ui unsaturation index -Hy hydrophilic factor -AMR molar refractivity -TPSA(NO) topological polar surface area using N, O polar contributions -TPSA(tot) topological polar surface area using N, O, S, P polar contributions -MLogP Moriguchi octanol-water partition coefficient -MLOGP2 Squared Moriguchi octanol-water partition coeff. (logP^2) -ALOGP Ghose-Crippen octanol-water partition coeff. (logP) -ALOGP2 Squared Ghose-Crippen octanol-water partition coeff. (logP^2) -LAI Lipinski alert index -GVWAI-80 Ghose-Viswanadhan-Wendoloski drug-like index at 80% -GVWAI-50 Ghose-Viswanadhan-Wendoloski drug-like index at 50% -Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% -Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% -Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% -Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% -Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% -Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% -Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% -Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% -Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% -Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% -Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% -Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% -Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% -Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% -BLTF96 Verhaar model of Fish base-line toxicity for Fish (96h) from MLOGP (mmol/l) -BLTD48 Verhaar model of Daphnia base-line toxicity for Daphnia (48h) from MLOGP (mmol/l) -BLTA96 Verhaar model of Algae base-line toxicity for Algae (96h) from MLOGP (mmol/l) -B01[C-C] presence/absence of C-C at topological distance 1 -B01[C-N] presence/absence of C-N at topological distance 1 -B01[C-O] presence/absence of C-O at topological distance 1 -B01[C-S] presence/absence of C-S at topological distance 1 -B01[C-P] presence/absence of C-P at topological distance 1 -B01[C-F] presence/absence of C-F at topological distance 1 -B01[C-Cl] presence/absence of C-Cl at topological distance 1 -B01[C-Br] presence/absence of C-Br at topological distance 1 -B01[C-I] presence/absence of C-I at topological distance 1 -B01[C-B] presence/absence of C-B at topological distance 1 -B01[C-Si] presence/absence of C-Si at topological distance 1 -B01[C-X] presence/absence of C-X at topological distance 1 -B01[N-N] presence/absence of N-N at topological distance 1 -B01[N-O] presence/absence of N-O at topological distance 1 -......... .......................................................... -B10[Si-X] presence/absence of Si-X at topological distance 10 -B10[X-X] presence/absence of X-X at topological distance 10 -F01[C-C] frequency of C-C at topological distance 1 -F01[C-N] frequency of C-N at topological distance 1 -F01[C-O] frequency of C-O at topological distance 1 -F01[C-S] frequency of C-S at topological distance 1 -F01[C-P] frequency of C-P at topological distance 1 -F01[C-F] frequency of C-F at topological distance 1 -F01[C-Cl] frequency of C-Cl at topological distance 1 -F01[C-Br] frequency of C-Br at topological distance 1 -F01[C-I] frequency of C-I at topological distance 1 -F01[C-B] frequency of C-B at topological distance 1 -F01[C-Si] frequency of C-Si at topological distance 1 -F01[C-X] frequency of C-X at topological distance 1 -F01[N-N] frequency of N-N at topological distance 1 -F01[N-O] frequency of N-O at topological distance 1 -......... .......................................................... -F10[Si-X] frequency of Si-X at topological distance 10 -F10[X-X] frequency of X-X at topological distance 10