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view CADDSuite/data/QSAR/dragon_descriptors.txt @ 0:8ce0411aaeb3
Uploaded CADDSuite version 0.94
| author | marcel |
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| date | Sun, 26 Jun 2011 14:01:09 -0400 |
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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