**Note: a detailed explanation of each descriptor is available in the help documentation provided with the software.**

Complete list of molecular descriptors calculated by alvaDesc:

- Constitutional indices
- Ring descriptors
- Topological indices
- Walk and path counts
- Connectivity indices
- Information indices
- 2D matrix-based descriptors
- 2D autocorrelations
- Burden eigenvalues
- P_VSA-like descriptors
- ETA indices
- Edge adjacency indices
- Geometrical descriptors
- 3D matrix-based descriptors
- 3D autocorrelations
- RDF descriptors
- 3D-MoRSE descriptors
- WHIM descriptors
- GETAWAY descriptors
- Randic molecular profiles
- Functional group counts
- Atom-centred fragments
- Atom-type E-state indices
- Pharmacophore descriptors
- 2D Atom Pairs
- 3D Atom Pairs
- Charge descriptors
- Molecular properties
- Drug-like indices
- CATS 3D descriptors
- WHALES descriptors
- MDE descriptors
- Chirality descriptors

## 1. Constitutional indices

No. | Name | Description |
---|---|---|

1 | MW | molecular weight |

2 | AMW | average molecular weight |

3 | Sv | sum of atomic van der Waals volumes (scaled on Carbon atom) |

4 | Se | sum of atomic Sanderson electronegativities (scaled on Carbon atom) |

5 | Sp | sum of atomic polarizabilities (scaled on Carbon atom) |

6 | Si | sum of first ionization potentials (scaled on Carbon atom) |

7 | Mv | mean atomic van der Waals volume (scaled on Carbon atom) |

8 | Me | mean atomic Sanderson electronegativity (scaled on Carbon atom) |

9 | Mp | mean atomic polarizability (scaled on Carbon atom) |

10 | Mi | mean first ionization potential (scaled on Carbon atom) |

11 | GD | graph density |

12 | nAT | number of atoms |

13 | nSK | number of non-H atoms |

14 | nAA | number of aromatic atoms |

15 | nTA | number of terminal atoms |

16 | nBT | number of bonds |

17 | nBO | number of non-H bonds |

18 | nBM | number of multiple bonds |

19 | SCBO | sum of conventional bond orders (H-depleted) |

20 | RBN | number of rotatable bonds |

21 | RBF | rotatable bond fraction |

22 | nDB | number of double bonds |

23 | nTB | number of triple bonds |

24 | nAB | number of aromatic bonds |

25 | nH | number of Hydrogen atoms |

26 | nC | number of Carbon atoms |

27 | nN | number of Nitrogen atoms |

28 | nO | number of Oxygen atoms |

29 | nP | number of Phosphorous atoms |

30 | nS | number of Sulfur atoms |

31 | nF | number of Fluorine atoms |

32 | nCL | number of Chlorine atoms |

33 | nBR | number of Bromine atoms |

34 | nI | number of Iodine atoms |

35 | nB | number of Boron atoms |

36 | nHM | number of heavy atoms |

37 | nHet | number of heteroatoms |

38 | nX | number of halogen atoms |

39 | H% | percentage of H atoms |

40 | C% | percentage of C atoms |

41 | N% | percentage of N atoms |

42 | O% | percentage of O atoms |

43 | X% | percentage of halogen atoms |

44 | nCsp3 | number of sp3 hybridized Carbon atoms |

45 | nCsp2 | number of sp2 hybridized Carbon atoms |

46 | nCsp | number of sp hybridized Carbon atoms |

47 | Fsp3 | number of sp3 hybridized carbons/total carbon count |

48 | max_conj_path | maximum number of atoms that can be in conjugation with each other |

49 | nStructures | number of disconnected structures |

50 | totalcharge | total charge |

## 2. Ring descriptors

No. | Name | Description |
---|---|---|

51 | nCIC | number of rings (cyclomatic number) |

52 | nCIR | number of circuits |

53 | TRS | total ring size |

54 | Rperim | ring perimeter |

55 | Rbrid | ring bridge count |

56 | MCD | molecular cyclized degree |

57 | RFD | ring fusion density |

58 | RCI | ring complexity index |

59 | NRS | number of ring systems |

60 | NNRS | normalized number of ring systems |

61 | nSpiro | number of spiro atoms |

62 | nBridgeHead | number of bridgehead atoms |

63 | nR03 | number of 3-membered rings |

64 | nR04 | number of 4-membered rings |

65 | nR05 | number of 5-membered rings |

66 | nR06 | number of 6-membered rings |

67 | nR07 | number of 7-membered rings |

68 | nR08 | number of 8-membered rings |

69 | nR09 | number of 9-membered rings |

70 | nR10 | number of 10-membered rings |

71 | nR11 | number of 11-membered rings |

72 | nR12 | number of 12-membered rings |

73 | nBnz | number of benzene-like rings |

74 | ARR | aromatic ratio |

75 | AP | aromatic proportion |

76 | D/Dtr03 | distance/detour ring index of order 3 |

77 | D/Dtr04 | distance/detour ring index of order 4 |

78 | D/Dtr05 | distance/detour ring index of order 5 |

79 | D/Dtr06 | distance/detour ring index of order 6 |

80 | D/Dtr07 | distance/detour ring index of order 7 |

81 | D/Dtr08 | distance/detour ring index of order 8 |

82 | D/Dtr09 | distance/detour ring index of order 9 |

83 | D/Dtr10 | distance/detour ring index of order 10 |

84 | D/Dtr11 | distance/detour ring index of order 11 |

85 | D/Dtr12 | distance/detour ring index of order 12 |

## 3. Topological indices

No. | Name | Description |
---|---|---|

86 | ZM1 | first Zagreb index |

87 | ZM1V | first Zagreb index by valence vertex degrees |

88 | ZM1Kup | first Zagreb index by Kupchik vertex degrees |

89 | ZM1Mad | first Zagreb index by Madan vertex degrees |

90 | ZM1Per | first Zagreb index by perturbation vertex degrees |

91 | ZM1MulPer | first Zagreb index by multiplicative perturbation vertex degrees |

92 | ZM2 | second Zagreb index |

93 | ZM2V | second Zagreb index by valence vertex degrees |

94 | ZM2Kup | second Zagreb index by Kupchik vertex degrees |

95 | ZM2Mad | second Zagreb index by Madan vertex degrees |

96 | ZM2Per | second Zagreb index by perturbation vertex degrees |

97 | ZM2MulPer | second Zagreb index by multiplicative perturbation vertex degrees |

98 | ON0 | overall modified Zagreb index of order 0 |

99 | ON0V | overall modified Zagreb index of order 0 by valence vertex degrees |

100 | ON1 | overall modified Zagreb index of order 1 |

101 | ON1V | overall modified Zagreb index of order 1 by valence vertex degrees |

102 | Qindex | quadratic index |

103 | BBI | Bertz branching index |

104 | DBI | Dragon branching index |

105 | SNar | Narumi simple topological index (log function) |

106 | HNar | Narumi harmonic topological index |

107 | GNar | Narumi geometric topological index |

108 | Xt | total structure connectivity index |

109 | Dz | Pogliani index |

110 | Ram | ramification index |

111 | BLI | Kier benzene-likeliness index |

112 | Pol | polarity number |

113 | LPRS | log of product of row sums (PRS) |

114 | MSD | mean square distance index (Balaban) |

115 | SPI | superpendentic index |

116 | PJI2 | 2D Petitjean shape index |

117 | ECC | eccentricity |

118 | AECC | average eccentricity |

119 | DECC | eccentric |

120 | MDDD | mean distance degree deviation |

121 | UNIP | unipolarity |

122 | CENT | centralization |

123 | VAR | variation |

124 | ICR | radial centric information index |

125 | MaxTD | max topological distance |

126 | MeanTD | mean pairwise topological distance |

127 | MaxDD | max detour distance |

128 | MeanDD | mean pairwise detour distance |

129 | SMTI | Schultz Molecular Topological Index (MTI) |

130 | SMTIV | Schultz Molecular Topological Index by valence vertex degrees |

131 | GMTI | Gutman Molecular Topological Index |

132 | GMTIV | Gutman Molecular Topological Index by valence vertex degrees |

133 | Xu | Xu index |

134 | CSI | eccentric connectivity index |

135 | Wap | all-path Wiener index |

136 | S1K | 1-path Kier alpha-modified shape index |

137 | S2K | 2-path Kier alpha-modified shape index |

138 | S3K | 3-path Kier alpha-modified shape index |

139 | PHI | Kier flexibility index |

140 | PW2 | path/walk 2 – Randic shape index |

141 | PW3 | path/walk 3 – Randic shape index |

142 | PW4 | path/walk 4 – Randic shape index |

143 | PW5 | path/walk 5 – Randic shape index |

144 | MAXDN | maximal electrotopological negative variation |

145 | MAXDP | maximal electrotopological positive variation |

146 | DELS | molecular electrotopological variation |

147 | TIE | E-state topological parameter |

148 | Psi_i_s | intrinsic state pseudoconnectivity index – type S |

149 | Psi_i_A | intrinsic state pseudoconnectivity index – type S average |

150 | Psi_i_0 | intrinsic state pseudoconnectivity index – type 0 |

151 | Psi_i_1 | intrinsic state pseudoconnectivity index – type 1 |

152 | Psi_i_t | intrinsic state pseudoconnectivity index – type T |

153 | Psi_i_0d | intrinsic state pseudoconnectivity index – type 0d |

154 | Psi_i_1d | intrinsic state pseudoconnectivity index – type 1d |

155 | Psi_i_1s | intrinsic state pseudoconnectivity index – type 1s |

156 | Psi_e_A | electrotopological state pseudoconnectivity index – type S average |

157 | Psi_e_0 | electrotopological state pseudoconnectivity index – type 0 |

158 | Psi_e_1 | electrotopological state pseudoconnectivity index – type 1 |

159 | Psi_e_t | electrotopological state pseudoconnectivity index – type T |

160 | Psi_e_0d | electrotopological state pseudoconnectivity index – type 0d |

161 | Psi_e_1d | electrotopological state pseudoconnectivity index – type 1d |

162 | Psi_e_1s | electrotopological state pseudoconnectivity index – type 1s |

163 | BAC | Balaban centric index |

164 | LOC | lopping centric index |

## 4. Walk and path counts

No. | Name | Description |
---|---|---|

165 | MWC01 | molecular walk count of order 1 |

166 | MWC02 | molecular walk count of order 2 |

167 | MWC03 | molecular walk count of order 3 |

168 | MWC04 | molecular walk count of order 4 |

169 | MWC05 | molecular walk count of order 5 |

170 | MWC06 | molecular walk count of order 6 |

171 | MWC07 | molecular walk count of order 7 |

172 | MWC08 | molecular walk count of order 8 |

173 | MWC09 | molecular walk count of order 9 |

174 | MWC10 | molecular walk count of order 10 |

175 | SRW02 | self-returning walk count of order 2 |

176 | SRW03 | self-returning walk count of order 3 |

177 | SRW04 | self-returning walk count of order 4 |

178 | SRW05 | self-returning walk count of order 5 |

179 | SRW06 | self-returning walk count of order 6 |

180 | SRW07 | self-returning walk count of order 7 |

181 | SRW08 | self-returning walk count of order 8 |

182 | SRW09 | self-returning walk count of order 9 |

183 | SRW10 | self-returning walk count of order 10 |

184 | MPC01 | molecular path count of order 1 (no. of non-H bonds) |

185 | MPC02 | molecular path count of order 2 (Gordon-Scantlebury index) |

186 | MPC03 | molecular path count of order 3 |

187 | MPC04 | molecular path count of order 4 |

188 | MPC05 | molecular path count of order 5 |

189 | MPC06 | molecular path count of order 6 |

190 | MPC07 | molecular path count of order 7 |

191 | MPC08 | molecular path count of order 8 |

192 | MPC09 | molecular path count of order 9 |

193 | MPC10 | molecular path count of order 10 |

194 | piPC01 | molecular multiple path count of order 1 |

195 | piPC02 | molecular multiple path count of order 2 |

196 | piPC03 | molecular multiple path count of order 3 |

197 | piPC04 | molecular multiple path count of order 4 |

198 | piPC05 | molecular multiple path count of order 5 |

199 | piPC06 | molecular multiple path count of order 6 |

200 | piPC07 | molecular multiple path count of order 7 |

201 | piPC08 | molecular multiple path count of order 8 |

202 | piPC09 | molecular multiple path count of order 9 |

203 | piPC10 | molecular multiple path count of order 10 |

204 | TWC | total walk count |

205 | TPC | total path count |

206 | piID | conventional bond order ID number |

207 | PCR | ratio of multiple path count over path count |

208 | PCD | difference between multiple path count and path count |

209 | CID | Randic ID number |

210 | BID | Balaban ID number |

## 5. Connectivity indices

No. | Name | Description |
---|---|---|

211 | X0 | connectivity index of order 0 |

212 | X1 | connectivity index of order 1 (Randic connectivity index) |

213 | X2 | connectivity index of order 2 |

214 | X3 | connectivity index of order 3 |

215 | X4 | connectivity index of order 4 |

216 | X5 | connectivity index of order 5 |

217 | X0A | average connectivity index of order 0 |

218 | X1A | average connectivity index of order 1 |

219 | X2A | average connectivity index of order 2 |

220 | X3A | average connectivity index of order 3 |

221 | X4A | average connectivity index of order 4 |

222 | X5A | average connectivity index of order 5 |

223 | X0v | valence connectivity index of order 0 |

224 | X1v | valence connectivity index of order 1 |

225 | X2v | valence connectivity index of order 2 |

226 | X3v | valence connectivity index of order 3 |

227 | X4v | valence connectivity index of order 4 |

228 | X5v | valence connectivity index of order 5 |

229 | X0Av | average valence connectivity index of order 0 |

230 | X1Av | average valence connectivity index of order 1 |

231 | X2Av | average valence connectivity index of order 2 |

232 | X3Av | average valence connectivity index of order 3 |

233 | X4Av | average valence connectivity index of order 4 |

234 | X5Av | average valence connectivity index of order 5 |

235 | X0sol | solvation connectivity index of order 0 |

236 | X1sol | solvation connectivity index of order 1 |

237 | X2sol | solvation connectivity index of order 2 |

238 | X3sol | solvation connectivity index of order 3 |

239 | X4sol | solvation connectivity index of order 4 |

240 | X5sol | solvation connectivity index of order 5 |

241 | XMOD | modified Randic index |

242 | RDCHI | reciprocal distance sum Randic-like index |

243 | RDSQ | reciprocal distance sum inverse Randic-like index |

244 | X1Kup | Kupchik connectivity index |

245 | X1Mad | connectivity topochemical index |

246 | X1Per | perturbation connectivity index |

247 | X1MulPer | multiplicative perturbation connectivity index |

## 6. Information indices

No. | Name | Description |
---|---|---|

248 | ISIZ | information index on molecular size |

249 | IAC | total information index on atomic composition |

250 | AAC | mean information index on atomic composition |

251 | IDE | mean information content on the distance equality |

252 | IDM | mean information content on the distance magnitude |

253 | IDDE | mean information content on the distance degree equality |

254 | IDDM | mean information content on the distance degree magnitude |

255 | IDET | total information content on the distance equality |

256 | IDMT | total information content on the distance magnitude |

257 | IVDE | mean information content on the vertex degree equality |

258 | IVDM | mean information content on the vertex degree magnitude |

259 | Ges | Number of symmetry classes (based on electrotopological state) |

260 | rGes | Relative number of symmetry classes (based on electrotopological state) |

261 | S0K | Kier symmetry index |

262 | HVcpx | graph vertex complexity index |

263 | HDcpx | graph distance complexity index (log function) |

264 | Uindex | Balaban U index |

265 | Vindex | Balaban V index |

266 | Xindex | Balaban X index |

267 | Yindex | Balaban Y index |

268 | BertzCT | Bertz complexity index |

269 | IC0 | Information Content index (neighborhood symmetry of 0-order) |

270 | IC1 | Information Content index (neighborhood symmetry of 1-order) |

271 | IC2 | Information Content index (neighborhood symmetry of 2-order) |

272 | IC3 | Information Content index (neighborhood symmetry of 3-order) |

273 | IC4 | Information Content index (neighborhood symmetry of 4-order) |

274 | IC5 | Information Content index (neighborhood symmetry of 5-order) |

275 | TIC0 | Total Information Content index (neighborhood symmetry of 0-order) |

276 | TIC1 | Total Information Content index (neighborhood symmetry of 1-order) |

277 | TIC2 | Total Information Content index (neighborhood symmetry of 2-order) |

278 | TIC3 | Total Information Content index (neighborhood symmetry of 3-order) |

279 | TIC4 | Total Information Content index (neighborhood symmetry of 4-order) |

280 | TIC5 | Total Information Content index (neighborhood symmetry of 5-order) |

281 | SIC0 | Structural Information Content index (neighborhood symmetry of 0-order) |

282 | SIC1 | Structural Information Content index (neighborhood symmetry of 1-order) |

283 | SIC2 | Structural Information Content index (neighborhood symmetry of 2-order) |

284 | SIC3 | Structural Information Content index (neighborhood symmetry of 3-order) |

285 | SIC4 | Structural Information Content index (neighborhood symmetry of 4-order) |

286 | SIC5 | Structural Information Content index (neighborhood symmetry of 5-order) |

287 | CIC0 | Complementary Information Content index (neighborhood symmetry of 0-order) |

288 | CIC1 | Complementary Information Content index (neighborhood symmetry of 1-order) |

289 | CIC2 | Complementary Information Content index (neighborhood symmetry of 2-order) |

290 | CIC3 | Complementary Information Content index (neighborhood symmetry of 3-order) |

291 | CIC4 | Complementary Information Content index (neighborhood symmetry of 4-order) |

292 | CIC5 | Complementary Information Content index (neighborhood symmetry of 5-order) |

293 | BIC0 | Bond Information Content index (neighborhood symmetry of 0-order) |

294 | BIC1 | Bond Information Content index (neighborhood symmetry of 1-order) |

295 | BIC2 | Bond Information Content index (neighborhood symmetry of 2-order) |

296 | BIC3 | Bond Information Content index (neighborhood symmetry of 3-order) |

297 | BIC4 | Bond Information Content index (neighborhood symmetry of 4-order) |

298 | BIC5 | Bond Information Content index (neighborhood symmetry of 5-order) |

## 7. 2D matrix-based descriptors

No. | Name | Description |
---|---|---|

299 | J_A | Balaban-like index from adjacency matrix |

300 | SpPos_A | spectral positive sum from adjacency matrix |

301 | SpPosA_A | normalized spectral positive sum from adjacency matrix |

302 | SpPosLog_A | logarithmic spectral positive sum from adjacency matrix |

303 | SpMax_A | leading eigenvalue from adjacency matrix (Lovasz-Pelikan index) |

304 | SpMaxA_A | normalized leading eigenvalue from adjacency matrix |

305 | SpDiam_A | spectral diameter from adjacency matrix |

306 | SpAD_A | spectral absolute deviation from adjacency matrix |

307 | SpMAD_A | spectral mean absolute deviation from adjacency matrix |

308 | Ho_A | Hosoya-like index (log function) from adjacency matrix |

309 | EE_A | Estrada-like index (log function) from adjacency matrix |

310 | VE1_A | coefficient sum of the last eigenvector (absolute values) from adjacency matrix |

311 | VE2_A | average coefficient of the last eigenvector (absolute values) from adjacency matrix |

312 | VE3_A | logarithmic coefficient sum of the last eigenvector (absolute values) from adjacency matrix |

313 | VE1sign_A | coefficient sum of the last eigenvector from adjacency matrix |

314 | VE2sign_A | average coefficient of the last eigenvector from adjacency matrix |

315 | VE3sign_A | logarithmic coefficient sum of the last eigenvector from adjacency matrix |

316 | VR1_A | Randic-like eigenvector-based index from adjacency matrix |

317 | VR2_A | normalized Randic-like eigenvector-based index from adjacency matrix |

318 | VR3_A | logarithmic Randic-like eigenvector-based index from adjacency matrix |

319 | Wi_D | Wiener-like index from topological distance matrix (Wiener index) |

320 | WiA_D | average Wiener-like index from topological distance matrix |

321 | AVS_D | average vertex sum from topological distance matrix |

322 | H_D | Harary-like index from topological distance matrix (Harary index) |

323 | Chi_D | Randic-like index from topological distance matrix |

324 | ChiA_D | average Randic-like index from topological distance matrix |

325 | J_D | Balaban-like index from topological distance matrix (Balaban distance connectivity index) |

326 | HyWi_D | hyper-Wiener-like index (log function) from topological distance matrix |

327 | SpPos_D | spectral positive sum from topological distance matrix |

328 | SpPosA_D | normalized spectral positive sum from topological distance matrix |

329 | SpPosLog_D | logarithmic spectral positive sum from topological distance matrix |

330 | SpMax_D | leading eigenvalue from topological distance matrix |

331 | SpMaxA_D | normalized leading eigenvalue from topological distance matrix |

332 | SpDiam_D | spectral diameter from topological distance matrix |

333 | SpAD_D | spectral absolute deviation from topological distance matrix |

334 | SpMAD_D | spectral mean absolute deviation from topological distance matrix |

335 | Ho_D | Hosoya-like index (log function) from topological distance matrix |

336 | EE_D | Estrada-like index (log function) from topological distance matrix |

337 | SM2_D | spectral moment of order 2 from topological distance matrix |

338 | SM3_D | spectral moment of order 3 from topological distance matrix |

339 | SM4_D | spectral moment of order 4 from topological distance matrix |

340 | SM5_D | spectral moment of order 5 from topological distance matrix |

341 | SM6_D | spectral moment of order 6 from topological distance matrix |

342 | VE1_D | coefficient sum of the last eigenvector (absolute values) from topological distance matrix |

343 | VE2_D | average coefficient of the last eigenvector (absolute values) from topological distance matrix |

344 | VE3_D | logarithmic coefficient sum of the last eigenvector (absolute values) from topological distance matrix |

345 | VE1sign_D | coefficient sum of the last eigenvector from topological distance matrix |

346 | VE2sign_D | average coefficient of the last eigenvector from topological distance matrix |

347 | VE3sign_D | logarithmic coefficient sum of the last eigenvector from topological distance matrix |

348 | VR1_D | Randic-like eigenvector-based index from topological distance matrix |

349 | VR2_D | normalized Randic-like eigenvector-based index from topological distance matrix |

350 | VR3_D | logarithmic Randic-like eigenvector-based index from topological distance matrix |

351 | Acon | algebraic connectivity (also known as Fiedler value or Fiedler eigenvalue) |

352 | QW_L | quasi-Wiener index (Kirchhoff number) from Laplace matrix |

353 | TI1_L | first Mohar index from Laplace matrix |

354 | TI2_L | second Mohar index from Laplace matrix |

355 | STN_L | spanning tree number (log function) from Laplace matrix |

356 | SpPos_L | spectral positive sum from Laplace matrix |

357 | SpPosA_L | normalized spectral positive sum from Laplace matrix |

358 | SpPosLog_L | logarithmic spectral positive sum from Laplace matrix |

359 | SpMax_L | leading eigenvalue from Laplace matrix |

360 | SpMaxA_L | normalized leading eigenvalue from Laplace matrix |

361 | SpDiam_L | spectral diameter from Laplace matrix |

362 | SpAD_L | spectral absolute deviation from Laplace matrix |

363 | SpMAD_L | spectral mean absolute deviation from Laplace matrix |

364 | Ho_L | Hosoya-like index (log function) from Laplace matrix |

365 | EE_L | Estrada-like index (log function) from Laplace matrix |

366 | SM2_L | spectral moment of order 2 from Laplace matrix |

367 | SM3_L | spectral moment of order 3 from Laplace matrix |

368 | SM4_L | spectral moment of order 4 from Laplace matrix |

369 | SM5_L | spectral moment of order 5 from Laplace matrix |

370 | SM6_L | spectral moment of order 6 from Laplace matrix |

371 | VE1_L | coefficient sum of the last eigenvector (absolute values) from Laplace matrix |

372 | VE2_L | average coefficient of the last eigenvector (absolute values) from Laplace matrix |

373 | VE3_L | logarithmic coefficient sum of the last eigenvector (absolute values) from Laplace matrix |

374 | VE1sign_L | coefficient sum of the last eigenvector from Laplace matrix |

375 | VE2sign_L | average coefficient of the last eigenvector from Laplace matrix |

376 | VE3sign_L | logarithmic coefficient sum of the last eigenvector from Laplace matrix |

377 | VR1_L | Randic-like eigenvector-based index from Laplace matrix |

378 | VR2_L | normalized Randic-like eigenvector-based index from Laplace matrix |

379 | VR3_L | logarithmic Randic-like eigenvector-based index from Laplace matrix |

380 | AVS_X | average vertex sum from chi matrix |

381 | H_X | Harary-like index from chi matrix |

382 | Chi_X | Randic-like index from chi matrix |

383 | ChiA_X | average Randic-like index from chi matrix |

384 | J_X | Balaban-like index from chi matrix |

385 | HyWi_X | hyper-Wiener-like index (log function) from chi matrix |

386 | SpPos_X | spectral positive sum from chi matrix |

387 | SpPosA_X | normalized spectral positive sum from chi matrix |

388 | SpPosLog_X | logarithmic spectral positive sum from chi matrix |

389 | SpMax_X | leading eigenvalue from chi matrix |

390 | SpMaxA_X | normalized leading eigenvalue from chi matrix |

391 | SpDiam_X | spectral diameter from chi matrix |

392 | SpAD_X | spectral absolute deviation from chi matrix |

393 | SpMAD_X | spectral mean absolute deviation from chi matrix |

394 | Ho_X | Hosoya-like index (log function) from chi matrix |

395 | EE_X | Estrada-like index (log function) from chi matrix |

396 | SM2_X | spectral moment of order 2 from chi matrix |

397 | SM3_X | spectral moment of order 3 from chi matrix |

398 | SM4_X | spectral moment of order 4 from chi matrix |

399 | SM5_X | spectral moment of order 5 from chi matrix |

400 | SM6_X | spectral moment of order 6 from chi matrix |

401 | VE1_X | coefficient sum of the last eigenvector (absolute values) from chi matrix |

402 | VE2_X | average coefficient of the last eigenvector (absolute values) from chi matrix |

403 | VE3_X | logarithmic coefficient sum of the last eigenvector (absolute values) from chi matrix |

404 | VE1sign_X | coefficient sum of the last eigenvector from chi matrix |

405 | VE2sign_X | average coefficient of the last eigenvector from chi matrix |

406 | VE3sign_X | logarithmic coefficient sum of the last eigenvector from chi matrix |

407 | VR1_X | Randic-like eigenvector-based index from chi matrix |

408 | VR2_X | normalized Randic-like eigenvector-based index from chi matrix |

409 | VR3_X | logarithmic Randic-like eigenvector-based index from chi matrix |

410 | Wi_H2 | Wiener-like index from reciprocal squared distance matrix |

411 | WiA_H2 | average Wiener-like index from reciprocal squared distance matrix |

412 | AVS_H2 | average vertex sum from reciprocal squared distance matrix |

413 | Chi_H2 | Randic-like index from reciprocal squared distance matrix |

414 | ChiA_H2 | average Randic-like index from reciprocal squared distance matrix |

415 | J_H2 | Balaban-like index from reciprocal squared distance matrix |

416 | HyWi_H2 | hyper-Wiener-like index (log function) from reciprocal squared distance matrix |

417 | SpPos_H2 | spectral positive sum from reciprocal squared distance matrix |

418 | SpPosA_H2 | normalized spectral positive sum from reciprocal squared distance matrix |

419 | SpPosLog_H2 | logarithmic spectral positive sum from reciprocal squared distance matrix |

420 | SpMax_H2 | leading eigenvalue from reciprocal squared distance matrix |

421 | SpMaxA_H2 | normalized leading eigenvalue from reciprocal squared distance matrix |

422 | SpDiam_H2 | spectral diameter from reciprocal squared distance matrix |

423 | SpAD_H2 | spectral absolute deviation from reciprocal squared distance matrix |

424 | SpMAD_H2 | spectral mean absolute deviation from reciprocal squared distance matrix |

425 | Ho_H2 | Hosoya-like index (log function) from reciprocal squared distance matrix |

426 | EE_H2 | Estrada-like index (log function) from reciprocal squared distance matrix |

427 | SM2_H2 | spectral moment of order 2 from reciprocal squared distance matrix |

428 | SM3_H2 | spectral moment of order 3 from reciprocal squared distance matrix |

429 | SM4_H2 | spectral moment of order 4 from reciprocal squared distance matrix |

430 | SM5_H2 | spectral moment of order 5 from reciprocal squared distance matrix |

431 | SM6_H2 | spectral moment of order 6 from reciprocal squared distance matrix |

432 | VE1_H2 | coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix |

433 | VE2_H2 | average coefficient of the last eigenvector (absolute values) from reciprocal squared distance matrix |

434 | VE3_H2 | logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix |

435 | VE1sign_H2 | coefficient sum of the last eigenvector from reciprocal squared distance matrix |

436 | VE2sign_H2 | average coefficient of the last eigenvector from reciprocal squared distance matrix |

437 | VE3sign_H2 | logarithmic coefficient sum of the last eigenvector from reciprocal squared distance matrix |

438 | VR1_H2 | Randic-like eigenvector-based index from reciprocal squared distance matrix |

439 | VR2_H2 | normalized Randic-like eigenvector-based index from reciprocal squared distance matrix |

440 | VR3_H2 | logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix |

441 | Wi_Dt | Wiener-like index from detour matrix (detour index) |

442 | WiA_Dt | average Wiener-like index from detour matrix |

443 | AVS_Dt | average vertex sum from detour matrix |

444 | H_Dt | Harary-like index from detour matrix |

445 | Chi_Dt | Randic-like index from detour matrix |

446 | ChiA_Dt | average Randic-like index from detour matrix |

447 | J_Dt | Balaban-like index from detour matrix |

448 | HyWi_Dt | hyper-Wiener-like index (log function) from detour matrix |

449 | SpPos_Dt | spectral positive sum from detour matrix |

450 | SpPosA_Dt | normalized spectral positive sum from detour matrix |

451 | SpPosLog_Dt | logarithmic spectral positive sum from detour matrix |

452 | SpMax_Dt | leading eigenvalue from detour matrix |

453 | SpMaxA_Dt | normalized leading eigenvalue from detour matrix |

454 | SpDiam_Dt | spectral diameter from detour matrix |

455 | SpAD_Dt | spectral absolute deviation from detour matrix |

456 | SpMAD_Dt | spectral mean absolute deviation from detour matrix |

457 | Ho_Dt | Hosoya-like index (log function) from detour matrix |

458 | EE_Dt | Estrada-like index (log function) from detour matrix |

459 | SM2_Dt | spectral moment of order 2 from detour matrix |

460 | SM3_Dt | spectral moment of order 3 from detour matrix |

461 | SM4_Dt | spectral moment of order 4 from detour matrix |

462 | SM5_Dt | spectral moment of order 5 from detour matrix |

463 | SM6_Dt | spectral moment of order 6 from detour matrix |

464 | VE1_Dt | coefficient sum of the last eigenvector (absolute values) from detour matrix |

465 | VE2_Dt | average coefficient of the last eigenvector (absolute values) from detour matrix |

466 | VE3_Dt | logarithmic coefficient sum of the last eigenvector (absolute values) from detour matrix |

467 | VE1sign_Dt | coefficient sum of the last eigenvector from detour matrix |

468 | VE2sign_Dt | average coefficient of the last eigenvector from detour matrix |

469 | VE3sign_Dt | logarithmic coefficient sum of the last eigenvector from detour matrix |

470 | VR1_Dt | Randic-like eigenvector-based index from detour matrix |

471 | VR2_Dt | normalized Randic-like eigenvector-based index from detour matrix |

472 | VR3_Dt | logarithmic Randic-like eigenvector-based index from detour matrix |

473 | Wi_D/Dt | Wiener-like index from distance/detour matrix |

474 | WiA_D/Dt | average Wiener-like index from distance/detour matrix |

475 | AVS_D/Dt | average vertex sum from distance/detour matrix |

476 | H_D/Dt | Harary-like index from distance/detour matrix |

477 | Chi_D/Dt | Randic-like index from distance/detour matrix |

478 | ChiA_D/Dt | average Randic-like index from distance/detour matrix |

479 | J_D/Dt | Balaban-like index from distance/detour matrix |

480 | HyWi_D/Dt | hyper-Wiener-like index (log function) from distance/detour matrix |

481 | SpPos_D/Dt | spectral positive sum from distance/detour matrix |

482 | SpPosA_D/Dt | normalized spectral positive sum from distance/detour matrix |

483 | SpPosLog_D/Dt | logarithmic spectral positive sum from distance/detour matrix |

484 | SpMax_D/Dt | leading eigenvalue from distance/detour matrix |

485 | SpMaxA_D/Dt | normalized leading eigenvalue from distance/detour matrix |

486 | SpDiam_D/Dt | spectral diameter from distance/detour matrix |

487 | SpAD_D/Dt | spectral absolute deviation from distance/detour matrix |

488 | SpMAD_D/Dt | spectral mean absolute deviation from distance/detour matrix |

489 | Ho_D/Dt | Hosoya-like index (log function) from distance/detour matrix |

490 | EE_D/Dt | Estrada-like index (log function) from distance/detour matrix |

491 | SM2_D/Dt | spectral moment of order 2 from distance/detour matrix |

492 | SM3_D/Dt | spectral moment of order 3 from distance/detour matrix |

493 | SM4_D/Dt | spectral moment of order 4 from distance/detour matrix |

494 | SM5_D/Dt | spectral moment of order 5 from distance/detour matrix |

495 | SM6_D/Dt | spectral moment of order 6 from distance/detour matrix |

496 | VE1_D/Dt | coefficient sum of the last eigenvector (absolute values) from distance/detour matrix |

497 | VE2_D/Dt | average coefficient of the last eigenvector (absolute values) from distance/detour matrix |

498 | VE3_D/Dt | logarithmic coefficient sum of the last eigenvector (absolute values) from distance/detour matrix |

499 | VE1sign_D/Dt | coefficient sum of the last eigenvector from distance/detour matrix |

500 | VE2sign_D/Dt | average coefficient of the last eigenvector from distance/detour matrix |

501 | VE3sign_D/Dt | logarithmic coefficient sum of the last eigenvector from distance/detour matrix |

502 | VR1_D/Dt | Randic-like eigenvector-based index from distance/detour matrix |

503 | VR2_D/Dt | normalized Randic-like eigenvector-based index from distance/detour matrix |

504 | VR3_D/Dt | logarithmic Randic-like eigenvector-based index from distance/detour matrix |

505 | Wi_Dz(Z) | Wiener-like index from Barysz matrix weighted by atomic number |

506 | WiA_Dz(Z) | average Wiener-like index from Barysz matrix weighted by atomic number |

507 | AVS_Dz(Z) | average vertex sum from Barysz matrix weighted by atomic number |

508 | H_Dz(Z) | Harary-like index from Barysz matrix weighted by atomic number |

509 | Chi_Dz(Z) | Randic-like index from Barysz matrix weighted by atomic number |

510 | ChiA_Dz(Z) | average Randic-like index from Barysz matrix weighted by atomic number |

511 | J_Dz(Z) | Balaban-like index from Barysz matrix weighted by atomic number |

512 | HyWi_Dz(Z) | hyper-Wiener-like index (log function) from Barysz matrix weighted by atomic number |

513 | SpAbs_Dz(Z) | graph energy from Barysz matrix weighted by atomic number |

514 | SpPos_Dz(Z) | spectral positive sum from Barysz matrix weighted by atomic number |

515 | SpPosA_Dz(Z) | normalized spectral positive sum from Barysz matrix weighted by atomic number |

516 | SpPosLog_Dz(Z) | logarithmic spectral positive sum from Barysz matrix weighted by atomic number |

517 | SpMax_Dz(Z) | leading eigenvalue from Barysz matrix weighted by atomic number |

518 | SpMaxA_Dz(Z) | normalized leading eigenvalue from Barysz matrix weighted by atomic number |

519 | SpDiam_Dz(Z) | spectral diameter from Barysz matrix weighted by atomic number |

520 | SpAD_Dz(Z) | spectral absolute deviation from Barysz matrix weighted by atomic number |

521 | SpMAD_Dz(Z) | spectral mean absolute deviation from Barysz matrix weighted by atomic number |

522 | Ho_Dz(Z) | Hosoya-like index (log function) from Barysz matrix weighted by atomic number |

523 | EE_Dz(Z) | Estrada-like index (log function) from Barysz matrix weighted by atomic number |

524 | SM1_Dz(Z) | spectral moment of order 1 from Barysz matrix weighted by atomic number |

525 | SM2_Dz(Z) | spectral moment of order 2 from Barysz matrix weighted by atomic number |

526 | SM3_Dz(Z) | spectral moment of order 3 from Barysz matrix weighted by atomic number |

527 | SM4_Dz(Z) | spectral moment of order 4 from Barysz matrix weighted by atomic number |

528 | SM5_Dz(Z) | spectral moment of order 5 from Barysz matrix weighted by atomic number |

529 | SM6_Dz(Z) | spectral moment of order 6 from Barysz matrix weighted by atomic number |

530 | VE1_Dz(Z) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number |

531 | VE2_Dz(Z) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number |

532 | VE3_Dz(Z) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number |

533 | VE1sign_Dz(Z) | coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number |

534 | VE2sign_Dz(Z) | average coefficient of the last eigenvector from Barysz matrix weighted by atomic number |

535 | VE3sign_Dz(Z) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number |

536 | VR1_Dz(Z) | Randic-like eigenvector-based index from Barysz matrix weighted by atomic number |

537 | VR2_Dz(Z) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by atomic number |

538 | VR3_Dz(Z) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by atomic number |

539 | Wi_Dz(m) | Wiener-like index from Barysz matrix weighted by mass |

540 | WiA_Dz(m) | average Wiener-like index from Barysz matrix weighted by mass |

541 | AVS_Dz(m) | average vertex sum from Barysz matrix weighted by mass |

542 | H_Dz(m) | Harary-like index from Barysz matrix weighted by mass |

543 | Chi_Dz(m) | Randic-like index from Barysz matrix weighted by mass |

544 | ChiA_Dz(m) | average Randic-like index from Barysz matrix weighted by mass |

545 | J_Dz(m) | Balaban-like index from Barysz matrix weighted by mass |

546 | HyWi_Dz(m) | hyper-Wiener-like index (log function) from Barysz matrix weighted by mass |

547 | SpAbs_Dz(m) | graph energy from Barysz matrix weighted by mass |

548 | SpPos_Dz(m) | spectral positive sum from Barysz matrix weighted by mass |

549 | SpPosA_Dz(m) | normalized spectral positive sum from Barysz matrix weighted by mass |

550 | SpPosLog_Dz(m) | logarithmic spectral positive sum from Barysz matrix weighted by mass |

551 | SpMax_Dz(m) | leading eigenvalue from Barysz matrix weighted by mass |

552 | SpMaxA_Dz(m) | normalized leading eigenvalue from Barysz matrix weighted by mass |

553 | SpDiam_Dz(m) | spectral diameter from Barysz matrix weighted by mass |

554 | SpAD_Dz(m) | spectral absolute deviation from Barysz matrix weighted by mass |

555 | SpMAD_Dz(m) | spectral mean absolute deviation from Barysz matrix weighted by mass |

556 | Ho_Dz(m) | Hosoya-like index (log function) from Barysz matrix weighted by mass |

557 | EE_Dz(m) | Estrada-like index (log function) from Barysz matrix weighted by mass |

558 | SM1_Dz(m) | spectral moment of order 1 from Barysz matrix weighted by mass |

559 | SM2_Dz(m) | spectral moment of order 2 from Barysz matrix weighted by mass |

560 | SM3_Dz(m) | spectral moment of order 3 from Barysz matrix weighted by mass |

561 | SM4_Dz(m) | spectral moment of order 4 from Barysz matrix weighted by mass |

562 | SM5_Dz(m) | spectral moment of order 5 from Barysz matrix weighted by mass |

563 | SM6_Dz(m) | spectral moment of order 6 from Barysz matrix weighted by mass |

564 | VE1_Dz(m) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by mass |

565 | VE2_Dz(m) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by mass |

566 | VE3_Dz(m) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by mass |

567 | VE1sign_Dz(m) | coefficient sum of the last eigenvector from Barysz matrix weighted by mass |

568 | VE2sign_Dz(m) | average coefficient of the last eigenvector from Barysz matrix weighted by mass |

569 | VE3sign_Dz(m) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by mass |

570 | VR1_Dz(m) | Randic-like eigenvector-based index from Barysz matrix weighted by mass |

571 | VR2_Dz(m) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by mass |

572 | VR3_Dz(m) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by mass |

573 | Wi_Dz(v) | Wiener-like index from Barysz matrix weighted by van der Waals volume |

574 | WiA_Dz(v) | average Wiener-like index from Barysz matrix weighted by van der Waals volume |

575 | AVS_Dz(v) | average vertex sum from Barysz matrix weighted by van der Waals volume |

576 | H_Dz(v) | Harary-like index from Barysz matrix weighted by van der Waals volume |

577 | Chi_Dz(v) | Randic-like index from Barysz matrix weighted by van der Waals volume |

578 | ChiA_Dz(v) | average Randic-like index from Barysz matrix weighted by van der Waals volume |

579 | J_Dz(v) | Balaban-like index from Barysz matrix weighted by van der Waals volume |

580 | HyWi_Dz(v) | hyper-Wiener-like index (log function) from Barysz matrix weighted by van der Waals volume |

581 | SpAbs_Dz(v) | graph energy from Barysz matrix weighted by van der Waals volume |

582 | SpPos_Dz(v) | spectral positive sum from Barysz matrix weighted by van der Waals volume |

583 | SpPosA_Dz(v) | normalized spectral positive sum from Barysz matrix weighted by van der Waals volume |

584 | SpPosLog_Dz(v) | logarithmic spectral positive sum from Barysz matrix weighted by van der Waals volume |

585 | SpMax_Dz(v) | leading eigenvalue from Barysz matrix weighted by van der Waals volume |

586 | SpMaxA_Dz(v) | normalized leading eigenvalue from Barysz matrix weighted by van der Waals volume |

587 | SpDiam_Dz(v) | spectral diameter from Barysz matrix weighted by van der Waals volume |

588 | SpAD_Dz(v) | spectral absolute deviation from Barysz matrix weighted by van der Waals volume |

589 | SpMAD_Dz(v) | spectral mean absolute deviation from Barysz matrix weighted by van der Waals volume |

590 | Ho_Dz(v) | Hosoya-like index (log function) from Barysz matrix weighted by van der Waals volume |

591 | EE_Dz(v) | Estrada-like index (log function) from Barysz matrix weighted by van der Waals volume |

592 | SM1_Dz(v) | spectral moment of order 1 from Barysz matrix weighted by van der Waals volume |

593 | SM2_Dz(v) | spectral moment of order 2 from Barysz matrix weighted by van der Waals volume |

594 | SM3_Dz(v) | spectral moment of order 3 from Barysz matrix weighted by van der Waals volume |

595 | SM4_Dz(v) | spectral moment of order 4 from Barysz matrix weighted by van der Waals volume |

596 | SM5_Dz(v) | spectral moment of order 5 from Barysz matrix weighted by van der Waals volume |

597 | SM6_Dz(v) | spectral moment of order 6 from Barysz matrix weighted by van der Waals volume |

598 | VE1_Dz(v) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume |

599 | VE2_Dz(v) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume |

600 | VE3_Dz(v) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume |

601 | VE1sign_Dz(v) | coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume |

602 | VE2sign_Dz(v) | average coefficient of the last eigenvector from Barysz matrix weighted by van der Waals volume |

603 | VE3sign_Dz(v) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume |

604 | VR1_Dz(v) | Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume |

605 | VR2_Dz(v) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume |

606 | VR3_Dz(v) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume |

607 | Wi_Dz(e) | Wiener-like index from Barysz matrix weighted by Sanderson electronegativity |

608 | WiA_Dz(e) | average Wiener-like index from Barysz matrix weighted by Sanderson electronegativity |

609 | AVS_Dz(e) | average vertex sum from Barysz matrix weighted by Sanderson electronegativity |

610 | H_Dz(e) | Harary-like index from Barysz matrix weighted by Sanderson electronegativity |

611 | Chi_Dz(e) | Randic-like index from Barysz matrix weighted by Sanderson electronegativity |

612 | ChiA_Dz(e) | average Randic-like index from Barysz matrix weighted by Sanderson electronegativity |

613 | J_Dz(e) | Balaban-like index from Barysz matrix weighted by Sanderson electronegativity |

614 | HyWi_Dz(e) | hyper-Wiener-like index (log function) from Barysz matrix weighted by Sanderson electronegativity |

615 | SpAbs_Dz(e) | graph energy from Barysz matrix weighted by Sanderson electronegativity |

616 | SpPos_Dz(e) | spectral positive sum from Barysz matrix weighted by Sanderson electronegativity |

617 | SpPosA_Dz(e) | normalized spectral positive sum from Barysz matrix weighted by Sanderson electronegativity |

618 | SpPosLog_Dz(e) | logarithmic spectral positive sum from Barysz matrix weighted by Sanderson electronegativity |

619 | SpMax_Dz(e) | leading eigenvalue from Barysz matrix weighted by Sanderson electronegativity |

620 | SpMaxA_Dz(e) | normalized leading eigenvalue from Barysz matrix weighted by Sanderson electronegativity |

621 | SpDiam_Dz(e) | spectral diameter from Barysz matrix weighted by Sanderson electronegativity |

622 | SpAD_Dz(e) | spectral absolute deviation from Barysz matrix weighted by Sanderson electronegativity |

623 | SpMAD_Dz(e) | spectral mean absolute deviation from Barysz matrix weighted by Sanderson electronegativity |

624 | Ho_Dz(e) | Hosoya-like index (log function) from Barysz matrix weighted by Sanderson electronegativity |

625 | EE_Dz(e) | Estrada-like index (log function) from Barysz matrix weighted by Sanderson electronegativity |

626 | SM1_Dz(e) | spectral moment of order 1 from Barysz matrix weighted by Sanderson electronegativity |

627 | SM2_Dz(e) | spectral moment of order 2 from Barysz matrix weighted by Sanderson electronegativity |

628 | SM3_Dz(e) | spectral moment of order 3 from Barysz matrix weighted by Sanderson electronegativity |

629 | SM4_Dz(e) | spectral moment of order 4 from Barysz matrix weighted by Sanderson electronegativity |

630 | SM5_Dz(e) | spectral moment of order 5 from Barysz matrix weighted by Sanderson electronegativity |

631 | SM6_Dz(e) | spectral moment of order 6 from Barysz matrix weighted by Sanderson electronegativity |

632 | VE1_Dz(e) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity |

633 | VE2_Dz(e) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity |

634 | VE3_Dz(e) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity |

635 | VE1sign_Dz(e) | coefficient sum of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity |

636 | VE2sign_Dz(e) | average coefficient of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity |

637 | VE3sign_Dz(e) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity |

638 | VR1_Dz(e) | Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity |

639 | VR2_Dz(e) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity |

640 | VR3_Dz(e) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity |

641 | Wi_Dz(p) | Wiener-like index from Barysz matrix weighted by polarizability |

642 | WiA_Dz(p) | average Wiener-like index from Barysz matrix weighted by polarizability |

643 | AVS_Dz(p) | average vertex sum from Barysz matrix weighted by polarizability |

644 | H_Dz(p) | Harary-like index from Barysz matrix weighted by polarizability |

645 | Chi_Dz(p) | Randic-like index from Barysz matrix weighted by polarizability |

646 | ChiA_Dz(p) | average Randic-like index from Barysz matrix weighted by polarizability |

647 | J_Dz(p) | Balaban-like index from Barysz matrix weighted by polarizability |

648 | HyWi_Dz(p) | hyper-Wiener-like index (log function) from Barysz matrix weighted by polarizability |

649 | SpAbs_Dz(p) | graph energy from Barysz matrix weighted by polarizability |

650 | SpPos_Dz(p) | spectral positive sum from Barysz matrix weighted by polarizability |

651 | SpPosA_Dz(p) | normalized spectral positive sum from Barysz matrix weighted by polarizability |

652 | SpPosLog_Dz(p) | logarithmic spectral positive sum from Barysz matrix weighted by polarizability |

653 | SpMax_Dz(p) | leading eigenvalue from Barysz matrix weighted by polarizability |

654 | SpMaxA_Dz(p) | normalized leading eigenvalue from Barysz matrix weighted by polarizability |

655 | SpDiam_Dz(p) | spectral diameter from Barysz matrix weighted by polarizability |

656 | SpAD_Dz(p) | spectral absolute deviation from Barysz matrix weighted by polarizability |

657 | SpMAD_Dz(p) | spectral mean absolute deviation from Barysz matrix weighted by polarizability |

658 | Ho_Dz(p) | Hosoya-like index (log function) from Barysz matrix weighted by polarizability |

659 | EE_Dz(p) | Estrada-like index (log function) from Barysz matrix weighted by polarizability |

660 | SM1_Dz(p) | spectral moment of order 1 from Barysz matrix weighted by polarizability |

661 | SM2_Dz(p) | spectral moment of order 2 from Barysz matrix weighted by polarizability |

662 | SM3_Dz(p) | spectral moment of order 3 from Barysz matrix weighted by polarizability |

663 | SM4_Dz(p) | spectral moment of order 4 from Barysz matrix weighted by polarizability |

664 | SM5_Dz(p) | spectral moment of order 5 from Barysz matrix weighted by polarizability |

665 | SM6_Dz(p) | spectral moment of order 6 from Barysz matrix weighted by polarizability |

666 | VE1_Dz(p) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability |

667 | VE2_Dz(p) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability |

668 | VE3_Dz(p) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability |

669 | VE1sign_Dz(p) | coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability |

670 | VE2sign_Dz(p) | average coefficient of the last eigenvector from Barysz matrix weighted by polarizability |

671 | VE3sign_Dz(p) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability |

672 | VR1_Dz(p) | Randic-like eigenvector-based index from Barysz matrix weighted by polarizability |

673 | VR2_Dz(p) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by polarizability |

674 | VR3_Dz(p) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by polarizability |

675 | Wi_Dz(i) | Wiener-like index from Barysz matrix weighted by ionization potential |

676 | WiA_Dz(i) | average Wiener-like index from Barysz matrix weighted by ionization potential |

677 | AVS_Dz(i) | average vertex sum from Barysz matrix weighted by ionization potential |

678 | H_Dz(i) | Harary-like index from Barysz matrix weighted by ionization potential |

679 | Chi_Dz(i) | Randic-like index from Barysz matrix weighted by ionization potential |

680 | ChiA_Dz(i) | average Randic-like index from Barysz matrix weighted by ionization potential |

681 | J_Dz(i) | Balaban-like index from Barysz matrix weighted by ionization potential |

682 | HyWi_Dz(i) | hyper-Wiener-like index (log function) from Barysz matrix weighted by ionization potential |

683 | SpAbs_Dz(i) | graph energy from Barysz matrix weighted by ionization potential |

684 | SpPos_Dz(i) | spectral positive sum from Barysz matrix weighted by ionization potential |

685 | SpPosA_Dz(i) | normalized spectral positive sum from Barysz matrix weighted by ionization potential |

686 | SpPosLog_Dz(i) | logarithmic spectral positive sum from Barysz matrix weighted by ionization potential |

687 | SpMax_Dz(i) | leading eigenvalue from Barysz matrix weighted by ionization potential |

688 | SpMaxA_Dz(i) | normalized leading eigenvalue from Barysz matrix weighted by ionization potential |

689 | SpDiam_Dz(i) | spectral diameter from Barysz matrix weighted by ionization potential |

690 | SpAD_Dz(i) | spectral absolute deviation from Barysz matrix weighted by ionization potential |

691 | SpMAD_Dz(i) | spectral mean absolute deviation from Barysz matrix weighted by ionization potential |

692 | Ho_Dz(i) | Hosoya-like index (log function) from Barysz matrix weighted by ionization potential |

693 | EE_Dz(i) | Estrada-like index (log function) from Barysz matrix weighted by ionization potential |

694 | SM1_Dz(i) | spectral moment of order 1 from Barysz matrix weighted by ionization potential |

695 | SM2_Dz(i) | spectral moment of order 2 from Barysz matrix weighted by ionization potential |

696 | SM3_Dz(i) | spectral moment of order 3 from Barysz matrix weighted by ionization potential |

697 | SM4_Dz(i) | spectral moment of order 4 from Barysz matrix weighted by ionization potential |

698 | SM5_Dz(i) | spectral moment of order 5 from Barysz matrix weighted by ionization potential |

699 | SM6_Dz(i) | spectral moment of order 6 from Barysz matrix weighted by ionization potential |

700 | VE1_Dz(i) | coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential |

701 | VE2_Dz(i) | average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential |

702 | VE3_Dz(i) | logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential |

703 | VE1sign_Dz(i) | coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential |

704 | VE2sign_Dz(i) | average coefficient of the last eigenvector from Barysz matrix weighted by ionization potential |

705 | VE3sign_Dz(i) | logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential |

706 | VR1_Dz(i) | Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential |

707 | VR2_Dz(i) | normalized Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential |

708 | VR3_Dz(i) | logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential |

709 | Wi_B(m) | Wiener-like index from Burden matrix weighted by mass |

710 | WiA_B(m) | average Wiener-like index from Burden matrix weighted by mass |

711 | AVS_B(m) | average vertex sum from Burden matrix weighted by mass |

712 | Chi_B(m) | Randic-like index from Burden matrix weighted by mass |

713 | ChiA_B(m) | average Randic-like index from Burden matrix weighted by mass |

714 | J_B(m) | Balaban-like index from Burden matrix weighted by mass |

715 | HyWi_B(m) | hyper-Wiener-like index (log function) from Burden matrix weighted by mass |

716 | SpAbs_B(m) | graph energy from Burden matrix weighted by mass |

717 | SpPos_B(m) | spectral positive sum from Burden matrix weighted by mass |

718 | SpPosA_B(m) | normalized spectral positive sum from Burden matrix weighted by mass |

719 | SpPosLog_B(m) | logarithmic spectral positive sum from Burden matrix weighted by mass |

720 | SpMax_B(m) | leading eigenvalue from Burden matrix weighted by mass |

721 | SpMaxA_B(m) | normalized leading eigenvalue from Burden matrix weighted by mass |

722 | SpDiam_B(m) | spectral diameter from Burden matrix weighted by mass |

723 | SpAD_B(m) | spectral absolute deviation from Burden matrix weighted by mass |

724 | SpMAD_B(m) | spectral mean absolute deviation from Burden matrix weighted by mass |

725 | Ho_B(m) | Hosoya-like index (log function) from Burden matrix weighted by mass |

726 | EE_B(m) | Estrada-like index (log function) from Burden matrix weighted by mass |

727 | SM1_B(m) | spectral moment of order 1 from Burden matrix weighted by mass |

728 | SM2_B(m) | spectral moment of order 2 from Burden matrix weighted by mass |

729 | SM3_B(m) | spectral moment of order 3 from Burden matrix weighted by mass |

730 | SM4_B(m) | spectral moment of order 4 from Burden matrix weighted by mass |

731 | SM5_B(m) | spectral moment of order 5 from Burden matrix weighted by mass |

732 | SM6_B(m) | spectral moment of order 6 from Burden matrix weighted by mass |

733 | VE1_B(m) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass |

734 | VE2_B(m) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by mass |

735 | VE3_B(m) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass |

736 | VE1sign_B(m) | coefficient sum of the last eigenvector from Burden matrix weighted by mass |

737 | VE2sign_B(m) | average coefficient of the last eigenvector from Burden matrix weighted by mass |

738 | VE3sign_B(m) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by mass |

739 | VR1_B(m) | Randic-like eigenvector-based index from Burden matrix weighted by mass |

740 | VR2_B(m) | normalized Randic-like eigenvector-based index from Burden matrix weighted by mass |

741 | VR3_B(m) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by mass |

742 | Wi_B(v) | Wiener-like index from Burden matrix weighted by van der Waals volume |

743 | WiA_B(v) | average Wiener-like index from Burden matrix weighted by van der Waals volume |

744 | AVS_B(v) | average vertex sum from Burden matrix weighted by van der Waals volume |

745 | Chi_B(v) | Randic-like index from Burden matrix weighted by van der Waals volume |

746 | ChiA_B(v) | average Randic-like index from Burden matrix weighted by van der Waals volume |

747 | J_B(v) | Balaban-like index from Burden matrix weighted by van der Waals volume |

748 | HyWi_B(v) | hyper-Wiener-like index (log function) from Burden matrix weighted by van der Waals volume |

749 | SpAbs_B(v) | graph energy from Burden matrix weighted by van der Waals volume |

750 | SpPos_B(v) | spectral positive sum from Burden matrix weighted by van der Waals volume |

751 | SpPosA_B(v) | normalized spectral positive sum from Burden matrix weighted by van der Waals volume |

752 | SpPosLog_B(v) | logarithmic spectral positive sum from Burden matrix weighted by van der Waals volume |

753 | SpMax_B(v) | leading eigenvalue from Burden matrix weighted by van der Waals volume |

754 | SpMaxA_B(v) | normalized leading eigenvalue from Burden matrix weighted by van der Waals volume |

755 | SpDiam_B(v) | spectral diameter from Burden matrix weighted by van der Waals volume |

756 | SpAD_B(v) | spectral absolute deviation from Burden matrix weighted by van der Waals volume |

757 | SpMAD_B(v) | spectral mean absolute deviation from Burden matrix weighted by van der Waals volume |

758 | Ho_B(v) | Hosoya-like index (log function) from Burden matrix weighted by van der Waals volume |

759 | EE_B(v) | Estrada-like index (log function) from Burden matrix weighted by van der Waals volume |

760 | SM1_B(v) | spectral moment of order 1 from Burden matrix weighted by van der Waals volume |

761 | SM2_B(v) | spectral moment of order 2 from Burden matrix weighted by van der Waals volume |

762 | SM3_B(v) | spectral moment of order 3 from Burden matrix weighted by van der Waals volume |

763 | SM4_B(v) | spectral moment of order 4 from Burden matrix weighted by van der Waals volume |

764 | SM5_B(v) | spectral moment of order 5 from Burden matrix weighted by van der Waals volume |

765 | SM6_B(v) | spectral moment of order 6 from Burden matrix weighted by van der Waals volume |

766 | VE1_B(v) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume |

767 | VE2_B(v) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume |

768 | VE3_B(v) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume |

769 | VE1sign_B(v) | coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume |

770 | VE2sign_B(v) | average coefficient of the last eigenvector from Burden matrix weighted by van der Waals volume |

771 | VE3sign_B(v) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume |

772 | VR1_B(v) | Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume |

773 | VR2_B(v) | normalized Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume |

774 | VR3_B(v) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume |

775 | Wi_B(e) | Wiener-like index from Burden matrix weighted by Sanderson electronegativity |

776 | WiA_B(e) | average Wiener-like index from Burden matrix weighted by Sanderson electronegativity |

777 | AVS_B(e) | average vertex sum from Burden matrix weighted by Sanderson electronegativity |

778 | Chi_B(e) | Randic-like index from Burden matrix weighted by Sanderson electronegativity |

779 | ChiA_B(e) | average Randic-like index from Burden matrix weighted by Sanderson electronegativity |

780 | J_B(e) | Balaban-like index from Burden matrix weighted by Sanderson electronegativity |

781 | HyWi_B(e) | hyper-Wiener-like index (log function) from Burden matrix weighted by Sanderson electronegativity |

782 | SpAbs_B(e) | graph energy from Burden matrix weighted by Sanderson electronegativity |

783 | SpPos_B(e) | spectral positive sum from Burden matrix weighted by Sanderson electronegativity |

784 | SpPosA_B(e) | normalized spectral positive sum from Burden matrix weighted by Sanderson electronegativity |

785 | SpPosLog_B(e) | logarithmic spectral positive sum from Burden matrix weighted by Sanderson electronegativity |

786 | SpMax_B(e) | leading eigenvalue from Burden matrix weighted by Sanderson electronegativity |

787 | SpMaxA_B(e) | normalized leading eigenvalue from Burden matrix weighted by Sanderson electronegativity |

788 | SpDiam_B(e) | spectral diameter from Burden matrix weighted by Sanderson electronegativity |

789 | SpAD_B(e) | spectral absolute deviation from Burden matrix weighted by Sanderson electronegativity |

790 | SpMAD_B(e) | spectral mean absolute deviation from Burden matrix weighted by Sanderson electronegativity |

791 | Ho_B(e) | Hosoya-like index (log function) from Burden matrix weighted by Sanderson electronegativity |

792 | EE_B(e) | Estrada-like index (log function) from Burden matrix weighted by Sanderson electronegativity |

793 | SM1_B(e) | spectral moment of order 1 from Burden matrix weighted by Sanderson electronegativity |

794 | SM2_B(e) | spectral moment of order 2 from Burden matrix weighted by Sanderson electronegativity |

795 | SM3_B(e) | spectral moment of order 3 from Burden matrix weighted by Sanderson electronegativity |

796 | SM4_B(e) | spectral moment of order 4 from Burden matrix weighted by Sanderson electronegativity |

797 | SM5_B(e) | spectral moment of order 5 from Burden matrix weighted by Sanderson electronegativity |

798 | SM6_B(e) | spectral moment of order 6 from Burden matrix weighted by Sanderson electronegativity |

799 | VE1_B(e) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity |

800 | VE2_B(e) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity |

801 | VE3_B(e) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity |

802 | VE1sign_B(e) | coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity |

803 | VE2sign_B(e) | average coefficient of the last eigenvector from Burden matrix weighted by Sanderson electronegativity |

804 | VE3sign_B(e) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity |

805 | VR1_B(e) | Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity |

806 | VR2_B(e) | normalized Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity |

807 | VR3_B(e) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity |

808 | Wi_B(p) | Wiener-like index from Burden matrix weighted by polarizability |

809 | WiA_B(p) | average Wiener-like index from Burden matrix weighted by polarizability |

810 | AVS_B(p) | average vertex sum from Burden matrix weighted by polarizability |

811 | Chi_B(p) | Randic-like index from Burden matrix weighted by polarizability |

812 | ChiA_B(p) | average Randic-like index from Burden matrix weighted by polarizability |

813 | J_B(p) | Balaban-like index from Burden matrix weighted by polarizability |

814 | HyWi_B(p) | hyper-Wiener-like index (log function) from Burden matrix weighted by polarizability |

815 | SpAbs_B(p) | graph energy from Burden matrix weighted by polarizability |

816 | SpPos_B(p) | spectral positive sum from Burden matrix weighted by polarizability |

817 | SpPosA_B(p) | normalized spectral positive sum from Burden matrix weighted by polarizability |

818 | SpPosLog_B(p) | logarithmic spectral positive sum from Burden matrix weighted by polarizability |

819 | SpMax_B(p) | leading eigenvalue from Burden matrix weighted by polarizability |

820 | SpMaxA_B(p) | normalized leading eigenvalue from Burden matrix weighted by polarizability |

821 | SpDiam_B(p) | spectral diameter from Burden matrix weighted by polarizability |

822 | SpAD_B(p) | spectral absolute deviation from Burden matrix weighted by polarizability |

823 | SpMAD_B(p) | spectral mean absolute deviation from Burden matrix weighted by polarizability |

824 | Ho_B(p) | Hosoya-like index (log function) from Burden matrix weighted by polarizability |

825 | EE_B(p) | Estrada-like index (log function) from Burden matrix weighted by polarizability |

826 | SM1_B(p) | spectral moment of order 1 from Burden matrix weighted by polarizability |

827 | SM2_B(p) | spectral moment of order 2 from Burden matrix weighted by polarizability |

828 | SM3_B(p) | spectral moment of order 3 from Burden matrix weighted by polarizability |

829 | SM4_B(p) | spectral moment of order 4 from Burden matrix weighted by polarizability |

830 | SM5_B(p) | spectral moment of order 5 from Burden matrix weighted by polarizability |

831 | SM6_B(p) | spectral moment of order 6 from Burden matrix weighted by polarizability |

832 | VE1_B(p) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability |

833 | VE2_B(p) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by polarizability |

834 | VE3_B(p) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability |

835 | VE1sign_B(p) | coefficient sum of the last eigenvector from Burden matrix weighted by polarizability |

836 | VE2sign_B(p) | average coefficient of the last eigenvector from Burden matrix weighted by polarizability |

837 | VE3sign_B(p) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by polarizability |

838 | VR1_B(p) | Randic-like eigenvector-based index from Burden matrix weighted by polarizability |

839 | VR2_B(p) | normalized Randic-like eigenvector-based index from Burden matrix weighted by polarizability |

840 | VR3_B(p) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by polarizability |

841 | Wi_B(i) | Wiener-like index from Burden matrix weighted by ionization potential |

842 | WiA_B(i) | average Wiener-like index from Burden matrix weighted by ionization potential |

843 | AVS_B(i) | average vertex sum from Burden matrix weighted by ionization potential |

844 | Chi_B(i) | Randic-like index from Burden matrix weighted by ionization potential |

845 | ChiA_B(i) | average Randic-like index from Burden matrix weighted by ionization potential |

846 | J_B(i) | Balaban-like index from Burden matrix weighted by ionization potential |

847 | HyWi_B(i) | hyper-Wiener-like index (log function) from Burden matrix weighted by ionization potential |

848 | SpAbs_B(i) | graph energy from Burden matrix weighted by ionization potential |

849 | SpPos_B(i) | spectral positive sum from Burden matrix weighted by ionization potential |

850 | SpPosA_B(i) | normalized spectral positive sum from Burden matrix weighted by ionization potential |

851 | SpPosLog_B(i) | logarithmic spectral positive sum from Burden matrix weighted by ionization potential |

852 | SpMax_B(i) | leading eigenvalue from Burden matrix weighted by ionization potential |

853 | SpMaxA_B(i) | normalized leading eigenvalue from Burden matrix weighted by ionization potential |

854 | SpDiam_B(i) | spectral diameter from Burden matrix weighted by ionization potential |

855 | SpAD_B(i) | spectral absolute deviation from Burden matrix weighted by ionization potential |

856 | SpMAD_B(i) | spectral mean absolute deviation from Burden matrix weighted by ionization potential |

857 | Ho_B(i) | Hosoya-like index (log function) from Burden matrix weighted by ionization potential |

858 | EE_B(i) | Estrada-like index (log function) from Burden matrix weighted by ionization potential |

859 | SM1_B(i) | spectral moment of order 1 from Burden matrix weighted by ionization potential |

860 | SM2_B(i) | spectral moment of order 2 from Burden matrix weighted by ionization potential |

861 | SM3_B(i) | spectral moment of order 3 from Burden matrix weighted by ionization potential |

862 | SM4_B(i) | spectral moment of order 4 from Burden matrix weighted by ionization potential |

863 | SM5_B(i) | spectral moment of order 5 from Burden matrix weighted by ionization potential |

864 | SM6_B(i) | spectral moment of order 6 from Burden matrix weighted by ionization potential |

865 | VE1_B(i) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential |

866 | VE2_B(i) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential |

867 | VE3_B(i) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential |

868 | VE1sign_B(i) | coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential |

869 | VE2sign_B(i) | average coefficient of the last eigenvector from Burden matrix weighted by ionization potential |

870 | VE3sign_B(i) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential |

871 | VR1_B(i) | Randic-like eigenvector-based index from Burden matrix weighted by ionization potential |

872 | VR2_B(i) | normalized Randic-like eigenvector-based index from Burden matrix weighted by ionization potential |

873 | VR3_B(i) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by ionization potential |

874 | Wi_B(s) | Wiener-like index from Burden matrix weighted by I-State |

875 | WiA_B(s) | average Wiener-like index from Burden matrix weighted by I-State |

876 | AVS_B(s) | average vertex sum from Burden matrix weighted by I-State |

877 | Chi_B(s) | Randic-like index from Burden matrix weighted by I-State |

878 | ChiA_B(s) | average Randic-like index from Burden matrix weighted by I-State |

879 | J_B(s) | Balaban-like index from Burden matrix weighted by I-State |

880 | HyWi_B(s) | hyper-Wiener-like index (log function) from Burden matrix weighted by I-State |

881 | SpAbs_B(s) | graph energy from Burden matrix weighted by I-State |

882 | SpPos_B(s) | spectral positive sum from Burden matrix weighted by I-State |

883 | SpPosA_B(s) | normalized spectral positive sum from Burden matrix weighted by I-State |

884 | SpPosLog_B(s) | logarithmic spectral positive sum from Burden matrix weighted by I-State |

885 | SpMax_B(s) | leading eigenvalue from Burden matrix weighted by I-State |

886 | SpMaxA_B(s) | normalized leading eigenvalue from Burden matrix weighted by I-State |

887 | SpDiam_B(s) | spectral diameter from Burden matrix weighted by I-State |

888 | SpAD_B(s) | spectral absolute deviation from Burden matrix weighted by I-State |

889 | SpMAD_B(s) | spectral mean absolute deviation from Burden matrix weighted by I-State |

890 | Ho_B(s) | Hosoya-like index (log function) from Burden matrix weighted by I-State |

891 | EE_B(s) | Estrada-like index (log function) from Burden matrix weighted by I-State |

892 | SM1_B(s) | spectral moment of order 1 from Burden matrix weighted by I-State |

893 | SM2_B(s) | spectral moment of order 2 from Burden matrix weighted by I-State |

894 | SM3_B(s) | spectral moment of order 3 from Burden matrix weighted by I-State |

895 | SM4_B(s) | spectral moment of order 4 from Burden matrix weighted by I-State |

896 | SM5_B(s) | spectral moment of order 5 from Burden matrix weighted by I-State |

897 | SM6_B(s) | spectral moment of order 6 from Burden matrix weighted by I-State |

898 | VE1_B(s) | coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State |

899 | VE2_B(s) | average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by I-State |

900 | VE3_B(s) | logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State |

901 | VE1sign_B(s) | coefficient sum of the last eigenvector from Burden matrix weighted by I-State |

902 | VE2sign_B(s) | average coefficient of the last eigenvector from Burden matrix weighted by I-State |

903 | VE3sign_B(s) | logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State |

904 | VR1_B(s) | Randic-like eigenvector-based index from Burden matrix weighted by I-State |

905 | VR2_B(s) | normalized Randic-like eigenvector-based index from Burden matrix weighted by I-State |

906 | VR3_B(s) | logarithmic Randic-like eigenvector-based index from Burden matrix weighted by I-State |

## 8. 2D autocorrelations

No. | Name | Description |
---|---|---|

907 | ATS1m | Broto-Moreau autocorrelation of lag 1 (log function) weighted by mass |

908 | ATS2m | Broto-Moreau autocorrelation of lag 2 (log function) weighted by mass |

909 | ATS3m | Broto-Moreau autocorrelation of lag 3 (log function) weighted by mass |

910 | ATS4m | Broto-Moreau autocorrelation of lag 4 (log function) weighted by mass |

911 | ATS5m | Broto-Moreau autocorrelation of lag 5 (log function) weighted by mass |

912 | ATS6m | Broto-Moreau autocorrelation of lag 6 (log function) weighted by mass |

913 | ATS7m | Broto-Moreau autocorrelation of lag 7 (log function) weighted by mass |

914 | ATS8m | Broto-Moreau autocorrelation of lag 8 (log function) weighted by mass |

915 | ATS1v | Broto-Moreau autocorrelation of lag 1 (log function) weighted by van der Waals volume |

916 | ATS2v | Broto-Moreau autocorrelation of lag 2 (log function) weighted by van der Waals volume |

917 | ATS3v | Broto-Moreau autocorrelation of lag 3 (log function) weighted by van der Waals volume |

918 | ATS4v | Broto-Moreau autocorrelation of lag 4 (log function) weighted by van der Waals volume |

919 | ATS5v | Broto-Moreau autocorrelation of lag 5 (log function) weighted by van der Waals volume |

920 | ATS6v | Broto-Moreau autocorrelation of lag 6 (log function) weighted by van der Waals volume |

921 | ATS7v | Broto-Moreau autocorrelation of lag 7 (log function) weighted by van der Waals volume |

922 | ATS8v | Broto-Moreau autocorrelation of lag 8 (log function) weighted by van der Waals volume |

923 | ATS1e | Broto-Moreau autocorrelation of lag 1 (log function) weighted by Sanderson electronegativity |

924 | ATS2e | Broto-Moreau autocorrelation of lag 2 (log function) weighted by Sanderson electronegativity |

925 | ATS3e | Broto-Moreau autocorrelation of lag 3 (log function) weighted by Sanderson electronegativity |

926 | ATS4e | Broto-Moreau autocorrelation of lag 4 (log function) weighted by Sanderson electronegativity |

927 | ATS5e | Broto-Moreau autocorrelation of lag 5 (log function) weighted by Sanderson electronegativity |

928 | ATS6e | Broto-Moreau autocorrelation of lag 6 (log function) weighted by Sanderson electronegativity |

929 | ATS7e | Broto-Moreau autocorrelation of lag 7 (log function) weighted by Sanderson electronegativity |

930 | ATS8e | Broto-Moreau autocorrelation of lag 8 (log function) weighted by Sanderson electronegativity |

931 | ATS1p | Broto-Moreau autocorrelation of lag 1 (log function) weighted by polarizability |

932 | ATS2p | Broto-Moreau autocorrelation of lag 2 (log function) weighted by polarizability |

933 | ATS3p | Broto-Moreau autocorrelation of lag 3 (log function) weighted by polarizability |

934 | ATS4p | Broto-Moreau autocorrelation of lag 4 (log function) weighted by polarizability |

935 | ATS5p | Broto-Moreau autocorrelation of lag 5 (log function) weighted by polarizability |

936 | ATS6p | Broto-Moreau autocorrelation of lag 6 (log function) weighted by polarizability |

937 | ATS7p | Broto-Moreau autocorrelation of lag 7 (log function) weighted by polarizability |

938 | ATS8p | Broto-Moreau autocorrelation of lag 8 (log function) weighted by polarizability |

939 | ATS1i | Broto-Moreau autocorrelation of lag 1 (log function) weighted by ionization potential |

940 | ATS2i | Broto-Moreau autocorrelation of lag 2 (log function) weighted by ionization potential |

941 | ATS3i | Broto-Moreau autocorrelation of lag 3 (log function) weighted by ionization potential |

942 | ATS4i | Broto-Moreau autocorrelation of lag 4 (log function) weighted by ionization potential |

943 | ATS5i | Broto-Moreau autocorrelation of lag 5 (log function) weighted by ionization potential |

944 | ATS6i | Broto-Moreau autocorrelation of lag 6 (log function) weighted by ionization potential |

945 | ATS7i | Broto-Moreau autocorrelation of lag 7 (log function) weighted by ionization potential |

946 | ATS8i | Broto-Moreau autocorrelation of lag 8 (log function) weighted by ionization potential |

947 | ATS1s | Broto-Moreau autocorrelation of lag 1 (log function) weighted by I-state |

948 | ATS2s | Broto-Moreau autocorrelation of lag 2 (log function) weighted by I-state |

949 | ATS3s | Broto-Moreau autocorrelation of lag 3 (log function) weighted by I-state |

950 | ATS4s | Broto-Moreau autocorrelation of lag 4 (log function) weighted by I-state |

951 | ATS5s | Broto-Moreau autocorrelation of lag 5 (log function) weighted by I-state |

952 | ATS6s | Broto-Moreau autocorrelation of lag 6 (log function) weighted by I-state |

953 | ATS7s | Broto-Moreau autocorrelation of lag 7 (log function) weighted by I-state |

954 | ATS8s | Broto-Moreau autocorrelation of lag 8 (log function) weighted by I-state |

955 | ATSC1m | Centred Broto-Moreau autocorrelation of lag 1 weighted by mass |

956 | ATSC2m | Centred Broto-Moreau autocorrelation of lag 2 weighted by mass |

957 | ATSC3m | Centred Broto-Moreau autocorrelation of lag 3 weighted by mass |

958 | ATSC4m | Centred Broto-Moreau autocorrelation of lag 4 weighted by mass |

959 | ATSC5m | Centred Broto-Moreau autocorrelation of lag 5 weighted by mass |

960 | ATSC6m | Centred Broto-Moreau autocorrelation of lag 6 weighted by mass |

961 | ATSC7m | Centred Broto-Moreau autocorrelation of lag 7 weighted by mass |

962 | ATSC8m | Centred Broto-Moreau autocorrelation of lag 8 weighted by mass |

963 | ATSC1v | Centred Broto-Moreau autocorrelation of lag 1 weighted by van der Waals volume |

964 | ATSC2v | Centred Broto-Moreau autocorrelation of lag 2 weighted by van der Waals volume |

965 | ATSC3v | Centred Broto-Moreau autocorrelation of lag 3 weighted by van der Waals volume |

966 | ATSC4v | Centred Broto-Moreau autocorrelation of lag 4 weighted by van der Waals volume |

967 | ATSC5v | Centred Broto-Moreau autocorrelation of lag 5 weighted by van der Waals volume |

968 | ATSC6v | Centred Broto-Moreau autocorrelation of lag 6 weighted by van der Waals volume |

969 | ATSC7v | Centred Broto-Moreau autocorrelation of lag 7 weighted by van der Waals volume |

970 | ATSC8v | Centred Broto-Moreau autocorrelation of lag 8 weighted by van der Waals volume |

971 | ATSC1e | Centred Broto-Moreau autocorrelation of lag 1 weighted by Sanderson electronegativity |

972 | ATSC2e | Centred Broto-Moreau autocorrelation of lag 2 weighted by Sanderson electronegativity |

973 | ATSC3e | Centred Broto-Moreau autocorrelation of lag 3 weighted by Sanderson electronegativity |

974 | ATSC4e | Centred Broto-Moreau autocorrelation of lag 4 weighted by Sanderson electronegativity |

975 | ATSC5e | Centred Broto-Moreau autocorrelation of lag 5 weighted by Sanderson electronegativity |

976 | ATSC6e | Centred Broto-Moreau autocorrelation of lag 6 weighted by Sanderson electronegativity |

977 | ATSC7e | Centred Broto-Moreau autocorrelation of lag 7 weighted by Sanderson electronegativity |

978 | ATSC8e | Centred Broto-Moreau autocorrelation of lag 8 weighted by Sanderson electronegativity |

979 | ATSC1p | Centred Broto-Moreau autocorrelation of lag 1 weighted by polarizability |

980 | ATSC2p | Centred Broto-Moreau autocorrelation of lag 2 weighted by polarizability |

981 | ATSC3p | Centred Broto-Moreau autocorrelation of lag 3 weighted by polarizability |

982 | ATSC4p | Centred Broto-Moreau autocorrelation of lag 4 weighted by polarizability |

983 | ATSC5p | Centred Broto-Moreau autocorrelation of lag 5 weighted by polarizability |

984 | ATSC6p | Centred Broto-Moreau autocorrelation of lag 6 weighted by polarizability |

985 | ATSC7p | Centred Broto-Moreau autocorrelation of lag 7 weighted by polarizability |

986 | ATSC8p | Centred Broto-Moreau autocorrelation of lag 8 weighted by polarizability |

987 | ATSC1i | Centred Broto-Moreau autocorrelation of lag 1 weighted by ionization potential |

988 | ATSC2i | Centred Broto-Moreau autocorrelation of lag 2 weighted by ionization potential |

989 | ATSC3i | Centred Broto-Moreau autocorrelation of lag 3 weighted by ionization potential |

990 | ATSC4i | Centred Broto-Moreau autocorrelation of lag 4 weighted by ionization potential |

991 | ATSC5i | Centred Broto-Moreau autocorrelation of lag 5 weighted by ionization potential |

992 | ATSC6i | Centred Broto-Moreau autocorrelation of lag 6 weighted by ionization potential |

993 | ATSC7i | Centred Broto-Moreau autocorrelation of lag 7 weighted by ionization potential |

994 | ATSC8i | Centred Broto-Moreau autocorrelation of lag 8 weighted by ionization potential |

995 | ATSC1s | Centred Broto-Moreau autocorrelation of lag 1 weighted by I-state |

996 | ATSC2s | Centred Broto-Moreau autocorrelation of lag 2 weighted by I-state |

997 | ATSC3s | Centred Broto-Moreau autocorrelation of lag 3 weighted by I-state |

998 | ATSC4s | Centred Broto-Moreau autocorrelation of lag 4 weighted by I-state |

999 | ATSC5s | Centred Broto-Moreau autocorrelation of lag 5 weighted by I-state |

1000 | ATSC6s | Centred Broto-Moreau autocorrelation of lag 6 weighted by I-state |

1001 | ATSC7s | Centred Broto-Moreau autocorrelation of lag 7 weighted by I-state |

1002 | ATSC8s | Centred Broto-Moreau autocorrelation of lag 8 weighted by I-state |

1003 | MATS1m | Moran autocorrelation of lag 1 weighted by mass |

1004 | MATS2m | Moran autocorrelation of lag 2 weighted by mass |

1005 | MATS3m | Moran autocorrelation of lag 3 weighted by mass |

1006 | MATS4m | Moran autocorrelation of lag 4 weighted by mass |

1007 | MATS5m | Moran autocorrelation of lag 5 weighted by mass |

1008 | MATS6m | Moran autocorrelation of lag 6 weighted by mass |

1009 | MATS7m | Moran autocorrelation of lag 7 weighted by mass |

1010 | MATS8m | Moran autocorrelation of lag 8 weighted by mass |

1011 | MATS1v | Moran autocorrelation of lag 1 weighted by van der Waals volume |

1012 | MATS2v | Moran autocorrelation of lag 2 weighted by van der Waals volume |

1013 | MATS3v | Moran autocorrelation of lag 3 weighted by van der Waals volume |

1014 | MATS4v | Moran autocorrelation of lag 4 weighted by van der Waals volume |

1015 | MATS5v | Moran autocorrelation of lag 5 weighted by van der Waals volume |

1016 | MATS6v | Moran autocorrelation of lag 6 weighted by van der Waals volume |

1017 | MATS7v | Moran autocorrelation of lag 7 weighted by van der Waals volume |

1018 | MATS8v | Moran autocorrelation of lag 8 weighted by van der Waals volume |

1019 | MATS1e | Moran autocorrelation of lag 1 weighted by Sanderson electronegativity |

1020 | MATS2e | Moran autocorrelation of lag 2 weighted by Sanderson electronegativity |

1021 | MATS3e | Moran autocorrelation of lag 3 weighted by Sanderson electronegativity |

1022 | MATS4e | Moran autocorrelation of lag 4 weighted by Sanderson electronegativity |

1023 | MATS5e | Moran autocorrelation of lag 5 weighted by Sanderson electronegativity |

1024 | MATS6e | Moran autocorrelation of lag 6 weighted by Sanderson electronegativity |

1025 | MATS7e | Moran autocorrelation of lag 7 weighted by Sanderson electronegativity |

1026 | MATS8e | Moran autocorrelation of lag 8 weighted by Sanderson electronegativity |

1027 | MATS1p | Moran autocorrelation of lag 1 weighted by polarizability |

1028 | MATS2p | Moran autocorrelation of lag 2 weighted by polarizability |

1029 | MATS3p | Moran autocorrelation of lag 3 weighted by polarizability |

1030 | MATS4p | Moran autocorrelation of lag 4 weighted by polarizability |

1031 | MATS5p | Moran autocorrelation of lag 5 weighted by polarizability |

1032 | MATS6p | Moran autocorrelation of lag 6 weighted by polarizability |

1033 | MATS7p | Moran autocorrelation of lag 7 weighted by polarizability |

1034 | MATS8p | Moran autocorrelation of lag 8 weighted by polarizability |

1035 | MATS1i | Moran autocorrelation of lag 1 weighted by ionization potential |

1036 | MATS2i | Moran autocorrelation of lag 2 weighted by ionization potential |

1037 | MATS3i | Moran autocorrelation of lag 3 weighted by ionization potential |

1038 | MATS4i | Moran autocorrelation of lag 4 weighted by ionization potential |

1039 | MATS5i | Moran autocorrelation of lag 5 weighted by ionization potential |

1040 | MATS6i | Moran autocorrelation of lag 6 weighted by ionization potential |

1041 | MATS7i | Moran autocorrelation of lag 7 weighted by ionization potential |

1042 | MATS8i | Moran autocorrelation of lag 8 weighted by ionization potential |

1043 | MATS1s | Moran autocorrelation of lag 1 weighted by I-state |

1044 | MATS2s | Moran autocorrelation of lag 2 weighted by I-state |

1045 | MATS3s | Moran autocorrelation of lag 3 weighted by I-state |

1046 | MATS4s | Moran autocorrelation of lag 4 weighted by I-state |

1047 | MATS5s | Moran autocorrelation of lag 5 weighted by I-state |

1048 | MATS6s | Moran autocorrelation of lag 6 weighted by I-state |

1049 | MATS7s | Moran autocorrelation of lag 7 weighted by I-state |

1050 | MATS8s | Moran autocorrelation of lag 8 weighted by I-state |

1051 | GATS1m | Geary autocorrelation of lag 1 weighted by mass |

1052 | GATS2m | Geary autocorrelation of lag 2 weighted by mass |

1053 | GATS3m | Geary autocorrelation of lag 3 weighted by mass |

1054 | GATS4m | Geary autocorrelation of lag 4 weighted by mass |

1055 | GATS5m | Geary autocorrelation of lag 5 weighted by mass |

1056 | GATS6m | Geary autocorrelation of lag 6 weighted by mass |

1057 | GATS7m | Geary autocorrelation of lag 7 weighted by mass |

1058 | GATS8m | Geary autocorrelation of lag 8 weighted by mass |

1059 | GATS1v | Geary autocorrelation of lag 1 weighted by van der Waals volume |

1060 | GATS2v | Geary autocorrelation of lag 2 weighted by van der Waals volume |

1061 | GATS3v | Geary autocorrelation of lag 3 weighted by van der Waals volume |

1062 | GATS4v | Geary autocorrelation of lag 4 weighted by van der Waals volume |

1063 | GATS5v | Geary autocorrelation of lag 5 weighted by van der Waals volume |

1064 | GATS6v | Geary autocorrelation of lag 6 weighted by van der Waals volume |

1065 | GATS7v | Geary autocorrelation of lag 7 weighted by van der Waals volume |

1066 | GATS8v | Geary autocorrelation of lag 8 weighted by van der Waals volume |

1067 | GATS1e | Geary autocorrelation of lag 1 weighted by Sanderson electronegativity |

1068 | GATS2e | Geary autocorrelation of lag 2 weighted by Sanderson electronegativity |

1069 | GATS3e | Geary autocorrelation of lag 3 weighted by Sanderson electronegativity |

1070 | GATS4e | Geary autocorrelation of lag 4 weighted by Sanderson electronegativity |

1071 | GATS5e | Geary autocorrelation of lag 5 weighted by Sanderson electronegativity |

1072 | GATS6e | Geary autocorrelation of lag 6 weighted by Sanderson electronegativity |

1073 | GATS7e | Geary autocorrelation of lag 7 weighted by Sanderson electronegativity |

1074 | GATS8e | Geary autocorrelation of lag 8 weighted by Sanderson electronegativity |

1075 | GATS1p | Geary autocorrelation of lag 1 weighted by polarizability |

1076 | GATS2p | Geary autocorrelation of lag 2 weighted by polarizability |

1077 | GATS3p | Geary autocorrelation of lag 3 weighted by polarizability |

1078 | GATS4p | Geary autocorrelation of lag 4 weighted by polarizability |

1079 | GATS5p | Geary autocorrelation of lag 5 weighted by polarizability |

1080 | GATS6p | Geary autocorrelation of lag 6 weighted by polarizability |

1081 | GATS7p | Geary autocorrelation of lag 7 weighted by polarizability |

1082 | GATS8p | Geary autocorrelation of lag 8 weighted by polarizability |

1083 | GATS1i | Geary autocorrelation of lag 1 weighted by ionization potential |

1084 | GATS2i | Geary autocorrelation of lag 2 weighted by ionization potential |

1085 | GATS3i | Geary autocorrelation of lag 3 weighted by ionization potential |

1086 | GATS4i | Geary autocorrelation of lag 4 weighted by ionization potential |

1087 | GATS5i | Geary autocorrelation of lag 5 weighted by ionization potential |

1088 | GATS6i | Geary autocorrelation of lag 6 weighted by ionization potential |

1089 | GATS7i | Geary autocorrelation of lag 7 weighted by ionization potential |

1090 | GATS8i | Geary autocorrelation of lag 8 weighted by ionization potential |

1091 | GATS1s | Geary autocorrelation of lag 1 weighted by I-state |

1092 | GATS2s | Geary autocorrelation of lag 2 weighted by I-state |

1093 | GATS3s | Geary autocorrelation of lag 3 weighted by I-state |

1094 | GATS4s | Geary autocorrelation of lag 4 weighted by I-state |

1095 | GATS5s | Geary autocorrelation of lag 5 weighted by I-state |

1096 | GATS6s | Geary autocorrelation of lag 6 weighted by I-state |

1097 | GATS7s | Geary autocorrelation of lag 7 weighted by I-state |

1098 | GATS8s | Geary autocorrelation of lag 8 weighted by I-state |

1099 | GGI1 | topological charge index of order 1 |

1100 | GGI2 | topological charge index of order 2 |

1101 | GGI3 | topological charge index of order 3 |

1102 | GGI4 | topological charge index of order 4 |

1103 | GGI5 | topological charge index of order 5 |

1104 | GGI6 | topological charge index of order 6 |

1105 | GGI7 | topological charge index of order 7 |

1106 | GGI8 | topological charge index of order 8 |

1107 | GGI9 | topological charge index of order 9 |

1108 | GGI10 | topological charge index of order 10 |

1109 | JGI1 | mean topological charge index of order 1 |

1110 | JGI2 | mean topological charge index of order 2 |

1111 | JGI3 | mean topological charge index of order 3 |

1112 | JGI4 | mean topological charge index of order 4 |

1113 | JGI5 | mean topological charge index of order 5 |

1114 | JGI6 | mean topological charge index of order 6 |

1115 | JGI7 | mean topological charge index of order 7 |

1116 | JGI8 | mean topological charge index of order 8 |

1117 | JGI9 | mean topological charge index of order 9 |

1118 | JGI10 | mean topological charge index of order 10 |

1119 | JGT | global topological charge index |

## 9. Burden eigenvalues

No. | Name | Description |
---|---|---|

1120 | SpMax1_Bh(m) | largest eigenvalue n. 1 of Burden matrix weighted by mass |

1121 | SpMax2_Bh(m) | largest eigenvalue n. 2 of Burden matrix weighted by mass |

1122 | SpMax3_Bh(m) | largest eigenvalue n. 3 of Burden matrix weighted by mass |

1123 | SpMax4_Bh(m) | largest eigenvalue n. 4 of Burden matrix weighted by mass |

1124 | SpMax5_Bh(m) | largest eigenvalue n. 5 of Burden matrix weighted by mass |

1125 | SpMax6_Bh(m) | largest eigenvalue n. 6 of Burden matrix weighted by mass |

1126 | SpMax7_Bh(m) | largest eigenvalue n. 7 of Burden matrix weighted by mass |

1127 | SpMax8_Bh(m) | largest eigenvalue n. 8 of Burden matrix weighted by mass |

1128 | SpMax1_Bh(v) | largest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume |

1129 | SpMax2_Bh(v) | largest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume |

1130 | SpMax3_Bh(v) | largest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume |

1131 | SpMax4_Bh(v) | largest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume |

1132 | SpMax5_Bh(v) | largest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume |

1133 | SpMax6_Bh(v) | largest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume |

1134 | SpMax7_Bh(v) | largest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume |

1135 | SpMax8_Bh(v) | largest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume |

1136 | SpMax1_Bh(e) | largest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity |

1137 | SpMax2_Bh(e) | largest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity |

1138 | SpMax3_Bh(e) | largest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity |

1139 | SpMax4_Bh(e) | largest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity |

1140 | SpMax5_Bh(e) | largest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity |

1141 | SpMax6_Bh(e) | largest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity |

1142 | SpMax7_Bh(e) | largest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity |

1143 | SpMax8_Bh(e) | largest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity |

1144 | SpMax1_Bh(p) | largest eigenvalue n. 1 of Burden matrix weighted by polarizability |

1145 | SpMax2_Bh(p) | largest eigenvalue n. 2 of Burden matrix weighted by polarizability |

1146 | SpMax3_Bh(p) | largest eigenvalue n. 3 of Burden matrix weighted by polarizability |

1147 | SpMax4_Bh(p) | largest eigenvalue n. 4 of Burden matrix weighted by polarizability |

1148 | SpMax5_Bh(p) | largest eigenvalue n. 5 of Burden matrix weighted by polarizability |

1149 | SpMax6_Bh(p) | largest eigenvalue n. 6 of Burden matrix weighted by polarizability |

1150 | SpMax7_Bh(p) | largest eigenvalue n. 7 of Burden matrix weighted by polarizability |

1151 | SpMax8_Bh(p) | largest eigenvalue n. 8 of Burden matrix weighted by polarizability |

1152 | SpMax1_Bh(i) | largest eigenvalue n. 1 of Burden matrix weighted by ionization potential |

1153 | SpMax2_Bh(i) | largest eigenvalue n. 2 of Burden matrix weighted by ionization potential |

1154 | SpMax3_Bh(i) | largest eigenvalue n. 3 of Burden matrix weighted by ionization potential |

1155 | SpMax4_Bh(i) | largest eigenvalue n. 4 of Burden matrix weighted by ionization potential |

1156 | SpMax5_Bh(i) | largest eigenvalue n. 5 of Burden matrix weighted by ionization potential |

1157 | SpMax6_Bh(i) | largest eigenvalue n. 6 of Burden matrix weighted by ionization potential |

1158 | SpMax7_Bh(i) | largest eigenvalue n. 7 of Burden matrix weighted by ionization potential |

1159 | SpMax8_Bh(i) | largest eigenvalue n. 8 of Burden matrix weighted by ionization potential |

1160 | SpMax1_Bh(s) | largest eigenvalue n. 1 of Burden matrix weighted by I-state |

1161 | SpMax2_Bh(s) | largest eigenvalue n. 2 of Burden matrix weighted by I-state |

1162 | SpMax3_Bh(s) | largest eigenvalue n. 3 of Burden matrix weighted by I-state |

1163 | SpMax4_Bh(s) | largest eigenvalue n. 4 of Burden matrix weighted by I-state |

1164 | SpMax5_Bh(s) | largest eigenvalue n. 5 of Burden matrix weighted by I-state |

1165 | SpMax6_Bh(s) | largest eigenvalue n. 6 of Burden matrix weighted by I-state |

1166 | SpMax7_Bh(s) | largest eigenvalue n. 7 of Burden matrix weighted by I-state |

1167 | SpMax8_Bh(s) | largest eigenvalue n. 8 of Burden matrix weighted by I-state |

1168 | SpMin1_Bh(m) | smallest eigenvalue n. 1 of Burden matrix weighted by mass |

1169 | SpMin2_Bh(m) | smallest eigenvalue n. 2 of Burden matrix weighted by mass |

1170 | SpMin3_Bh(m) | smallest eigenvalue n. 3 of Burden matrix weighted by mass |

1171 | SpMin4_Bh(m) | smallest eigenvalue n. 4 of Burden matrix weighted by mass |

1172 | SpMin5_Bh(m) | smallest eigenvalue n. 5 of Burden matrix weighted by mass |

1173 | SpMin6_Bh(m) | smallest eigenvalue n. 6 of Burden matrix weighted by mass |

1174 | SpMin7_Bh(m) | smallest eigenvalue n. 7 of Burden matrix weighted by mass |

1175 | SpMin8_Bh(m) | smallest eigenvalue n. 8 of Burden matrix weighted by mass |

1176 | SpMin1_Bh(v) | smallest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume |

1177 | SpMin2_Bh(v) | smallest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume |

1178 | SpMin3_Bh(v) | smallest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume |

1179 | SpMin4_Bh(v) | smallest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume |

1180 | SpMin5_Bh(v) | smallest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume |

1181 | SpMin6_Bh(v) | smallest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume |

1182 | SpMin7_Bh(v) | smallest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume |

1183 | SpMin8_Bh(v) | smallest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume |

1184 | SpMin1_Bh(e) | smallest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity |

1185 | SpMin2_Bh(e) | smallest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity |

1186 | SpMin3_Bh(e) | smallest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity |

1187 | SpMin4_Bh(e) | smallest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity |

1188 | SpMin5_Bh(e) | smallest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity |

1189 | SpMin6_Bh(e) | smallest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity |

1190 | SpMin7_Bh(e) | smallest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity |

1191 | SpMin8_Bh(e) | smallest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity |

1192 | SpMin1_Bh(p) | smallest eigenvalue n. 1 of Burden matrix weighted by polarizability |

1193 | SpMin2_Bh(p) | smallest eigenvalue n. 2 of Burden matrix weighted by polarizability |

1194 | SpMin3_Bh(p) | smallest eigenvalue n. 3 of Burden matrix weighted by polarizability |

1195 | SpMin4_Bh(p) | smallest eigenvalue n. 4 of Burden matrix weighted by polarizability |

1196 | SpMin5_Bh(p) | smallest eigenvalue n. 5 of Burden matrix weighted by polarizability |

1197 | SpMin6_Bh(p) | smallest eigenvalue n. 6 of Burden matrix weighted by polarizability |

1198 | SpMin7_Bh(p) | smallest eigenvalue n. 7 of Burden matrix weighted by polarizability |

1199 | SpMin8_Bh(p) | smallest eigenvalue n. 8 of Burden matrix weighted by polarizability |

1200 | SpMin1_Bh(i) | smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential |

1201 | SpMin2_Bh(i) | smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential |

1202 | SpMin3_Bh(i) | smallest eigenvalue n. 3 of Burden matrix weighted by ionization potential |

1203 | SpMin4_Bh(i) | smallest eigenvalue n. 4 of Burden matrix weighted by ionization potential |

1204 | SpMin5_Bh(i) | smallest eigenvalue n. 5 of Burden matrix weighted by ionization potential |

1205 | SpMin6_Bh(i) | smallest eigenvalue n. 6 of Burden matrix weighted by ionization potential |

1206 | SpMin7_Bh(i) | smallest eigenvalue n. 7 of Burden matrix weighted by ionization potential |

1207 | SpMin8_Bh(i) | smallest eigenvalue n. 8 of Burden matrix weighted by ionization potential |

1208 | SpMin1_Bh(s) | smallest eigenvalue n. 1 of Burden matrix weighted by I-state |

1209 | SpMin2_Bh(s) | smallest eigenvalue n. 2 of Burden matrix weighted by I-state |

1210 | SpMin3_Bh(s) | smallest eigenvalue n. 3 of Burden matrix weighted by I-state |

1211 | SpMin4_Bh(s) | smallest eigenvalue n. 4 of Burden matrix weighted by I-state |

1212 | SpMin5_Bh(s) | smallest eigenvalue n. 5 of Burden matrix weighted by I-state |

1213 | SpMin6_Bh(s) | smallest eigenvalue n. 6 of Burden matrix weighted by I-state |

1214 | SpMin7_Bh(s) | smallest eigenvalue n. 7 of Burden matrix weighted by I-state |

1215 | SpMin8_Bh(s) | smallest eigenvalue n. 8 of Burden matrix weighted by I-state |

## 10. P_VSA-like descriptors

No. | Name | Description |
---|---|---|

1216 | P_VSA_LogP_1 | P_VSA-like on LogP, bin 1 |

1217 | P_VSA_LogP_2 | P_VSA-like on LogP, bin 2 |

1218 | P_VSA_LogP_3 | P_VSA-like on LogP, bin 3 |

1219 | P_VSA_LogP_4 | P_VSA-like on LogP, bin 4 |

1220 | P_VSA_LogP_5 | P_VSA-like on LogP, bin 5 |

1221 | P_VSA_LogP_6 | P_VSA-like on LogP, bin 6 |

1222 | P_VSA_LogP_7 | P_VSA-like on LogP, bin 7 |

1223 | P_VSA_LogP_8 | P_VSA-like on LogP, bin 8 |

1224 | P_VSA_MR_1 | P_VSA-like on Molar Refractivity, bin 1 |

1225 | P_VSA_MR_2 | P_VSA-like on Molar Refractivity, bin 2 |

1226 | P_VSA_MR_3 | P_VSA-like on Molar Refractivity, bin 3 |

1227 | P_VSA_MR_4 | P_VSA-like on Molar Refractivity, bin 4 |

1228 | P_VSA_MR_5 | P_VSA-like on Molar Refractivity, bin 5 |

1229 | P_VSA_MR_6 | P_VSA-like on Molar Refractivity, bin 6 |

1230 | P_VSA_MR_7 | P_VSA-like on Molar Refractivity, bin 7 |

1231 | P_VSA_MR_8 | P_VSA-like on Molar Refractivity, bin 8 |

1232 | P_VSA_m_1 | P_VSA-like on mass, bin 1 |

1233 | P_VSA_m_2 | P_VSA-like on mass, bin 2 |

1234 | P_VSA_m_3 | P_VSA-like on mass, bin 3 |

1235 | P_VSA_m_4 | P_VSA-like on mass, bin 4 |

1236 | P_VSA_m_5 | P_VSA-like on mass, bin 5 |

1237 | P_VSA_v_1 | P_VSA-like on van der Waals volume, bin 1 |

1238 | P_VSA_v_2 | P_VSA-like on van der Waals volume, bin 2 |

1239 | P_VSA_v_3 | P_VSA-like on van der Waals volume, bin 3 |

1240 | P_VSA_v_4 | P_VSA-like on van der Waals volume, bin 4 |

1241 | P_VSA_e_1 | P_VSA-like on Sanderson electronegativity, bin 1 |

1242 | P_VSA_e_2 | P_VSA-like on Sanderson electronegativity, bin 2 |

1243 | P_VSA_e_3 | P_VSA-like on Sanderson electronegativity, bin 3 |

1244 | P_VSA_e_4 | P_VSA-like on Sanderson electronegativity, bin 4 |

1245 | P_VSA_e_5 | P_VSA-like on Sanderson electronegativity, bin 5 |

1246 | P_VSA_e_6 | P_VSA-like on Sanderson electronegativity, bin 6 |

1247 | P_VSA_p_1 | P_VSA-like on polarizability, bin 1 |

1248 | P_VSA_p_2 | P_VSA-like on polarizability, bin 2 |

1249 | P_VSA_p_3 | P_VSA-like on polarizability, bin 3 |

1250 | P_VSA_p_4 | P_VSA-like on polarizability, bin 4 |

1251 | P_VSA_i_1 | P_VSA-like on ionization potential, bin 1 |

1252 | P_VSA_i_2 | P_VSA-like on ionization potential, bin 2 |

1253 | P_VSA_i_3 | P_VSA-like on ionization potential, bin 3 |

1254 | P_VSA_i_4 | P_VSA-like on ionization potential, bin 4 |

1255 | P_VSA_s_1 | P_VSA-like on I-state, bin 1 |

1256 | P_VSA_s_2 | P_VSA-like on I-state, bin 2 |

1257 | P_VSA_s_3 | P_VSA-like on I-state, bin 3 |

1258 | P_VSA_s_4 | P_VSA-like on I-state, bin 4 |

1259 | P_VSA_s_5 | P_VSA-like on I-state, bin 5 |

1260 | P_VSA_s_6 | P_VSA-like on I-state, bin 6 |

1261 | P_VSA_ppp_L | P_VSA-like on potential pharmacophore points, L – lipophilic |

1262 | P_VSA_ppp_P | P_VSA-like on potential pharmacophore points, P – positive |

1263 | P_VSA_ppp_N | P_VSA-like on potential pharmacophore points, N – negative |

1264 | P_VSA_ppp_D | P_VSA-like on potential pharmacophore points, D – hydrogen-bond donor |

1265 | P_VSA_ppp_A | P_VSA-like on potential pharmacophore points, A – hydrogen-bond acceptor |

1266 | P_VSA_ppp_ar | P_VSA-like on potential pharmacophore points, ar – aromatic atoms |

1267 | P_VSA_ppp_con | P_VSA-like on potential pharmacophore points, con – conjugated atoms |

1268 | P_VSA_ppp_hal | P_VSA-like on potential pharmacophore points, hal – halogen atoms |

1269 | P_VSA_ppp_cyc | P_VSA-like on potential pharmacophore points, cyc – atoms belonging to cycles |

1270 | P_VSA_ppp_ter | P_VSA-like on potential pharmacophore points, ter – terminal atoms |

1271 | P_VSA_charge_1 | P_VSA-like on partial charges, bin 1 |

1272 | P_VSA_charge_2 | P_VSA-like on partial charges, bin 2 |

1273 | P_VSA_charge_3 | P_VSA-like on partial charges, bin 3 |

1274 | P_VSA_charge_4 | P_VSA-like on partial charges, bin 4 |

1275 | P_VSA_charge_5 | P_VSA-like on partial charges, bin 5 |

1276 | P_VSA_charge_6 | P_VSA-like on partial charges, bin 6 |

1277 | P_VSA_charge_7 | P_VSA-like on partial charges, bin 7 |

1278 | P_VSA_charge_8 | P_VSA-like on partial charges, bin 8 |

1279 | P_VSA_charge_9 | P_VSA-like on partial charges, bin 9 |

1280 | P_VSA_charge_10 | P_VSA-like on partial charges, bin 10 |

1281 | P_VSA_charge_11 | P_VSA-like on partial charges, bin 11 |

1282 | P_VSA_charge_12 | P_VSA-like on partial charges, bin 12 |

1283 | P_VSA_charge_13 | P_VSA-like on partial charges, bin 13 |

1284 | P_VSA_charge_14 | P_VSA-like on partial charges, bin 14 |

## 11. ETA indices

No. | Name | Description |
---|---|---|

1285 | Eta_alpha | eta core count |

1286 | Eta_alpha_A | eta average core count |

1287 | Eta_epsi | eta electronegativity measure |

1288 | Eta_epsi_A | eta average electronegativity measure |

1289 | Eta_betaS | eta sigma VEM count |

1290 | Eta_betaS_A | eta sigma average VEM count |

1291 | Eta_betaP | eta pi and lone pair VEM count |

1292 | Eta_betaP_A | eta pi and lone pair average VEM count |

1293 | Eta_beta | eta VEM count |

1294 | Eta_beta_A | eta average VEM count |

1295 | Eta_C | eta composite index |

1296 | Eta_C_A | eta average composite index |

1297 | Eta_L | eta local composite index |

1298 | Eta_L_A | eta average local composite index |

1299 | Eta_R | eta composite index for reference alkane |

1300 | Eta_F | eta functionality index |

1301 | Eta_F_A | eta average functionality index |

1302 | Eta_LR | eta local composite index for reference alkane |

1303 | Eta_FL | eta local functionality index |

1304 | Eta_FL_A | eta average local functionality index |

1305 | Eta_B | eta branching index |

1306 | Eta_B_A | eta average branching index |

1307 | Eta_sh_p | eta p shape index |

1308 | Eta_sh_y | eta y shape index |

1309 | Eta_sh_x | eta x shape index |

1310 | Eta_D_AlphaA | eta delta alpha a index |

1311 | Eta_D_AlphaB | eta delta alpha b index |

1312 | Eta_epsi_2 | eta electronegativity measure 2 |

1313 | Eta_epsi_3 | eta electronegativity measure 3 |

1314 | Eta_epsi_4 | eta electronegativity measure 4 |

1315 | Eta_epsi_5 | eta electronegativity measure 5 |

1316 | Eta_D_epsiA | eta measure of unsaturation and electronegative atom count |

1317 | Eta_D_epsiB | eta measure of unsaturation |

1318 | Eta_D_epsiC | eta measure of electronegativity |

1319 | Eta_D_epsiD | eta measure of hydrogen bond donor atoms |

1320 | Eta_psi1 | eta measure of hydrogen bonding propensity and/or polar surface area |

1321 | Eta_D_psiA | eta measure of hydrogen bonding propensity |

1322 | Eta_D_psiB | eta measure of hydrogen bonding propensity |

1323 | Eta_D_beta | eta measure of electronic features |

1324 | Eta_D_beta_A | eta average measure of electronic features |

## 12. Edge adjacency indices

No. | Name | Description |
---|---|---|

1325 | SpMax_EA | leading eigenvalue from edge adjacency mat. |

1326 | SpMaxA_EA | normalized leading eigenvalue from edge adjacency mat. |

1327 | SpDiam_EA | spectral diameter from edge adjacency mat. |

1328 | SpAD_EA | spectral absolute deviation from edge adjacency mat. |

1329 | SpMAD_EA | spectral mean absolute deviation from edge adjacency mat. |

1330 | SpMax_EA(ed) | leading eigenvalue from edge adjacency mat. weighted by edge degree |

1331 | SpMaxA_EA(ed) | normalized leading eigenvalue from edge adjacency mat. weighted by edge degree |

1332 | SpDiam_EA(ed) | spectral diameter from edge adjacency mat. weighted by edge degree |

1333 | SpAD_EA(ed) | spectral absolute deviation from edge adjacency mat. weighted by edge degree |

1334 | SpMAD_EA(ed) | spectral mean absolute deviation from edge adjacency mat. weighted by edge degree |

1335 | SpMax_EA(bo) | leading eigenvalue from edge adjacency mat. weighted by bond order |

1336 | SpMaxA_EA(bo) | normalized leading eigenvalue from edge adjacency mat. weighted by bond order |

1337 | SpDiam_EA(bo) | spectral diameter from edge adjacency mat. weighted by bond order |

1338 | SpAD_EA(bo) | spectral absolute deviation from edge adjacency mat. weighted by bond order |

1339 | SpMAD_EA(bo) | spectral mean absolute deviation from edge adjacency mat. weighted by bond order |

1340 | SpMax_EA(dm) | leading eigenvalue from edge adjacency mat. weighted by dipole moment |

1341 | SpMaxA_EA(dm) | normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment |

1342 | SpDiam_EA(dm) | spectral diameter from edge adjacency mat. weighted by dipole moment |

1343 | SpAD_EA(dm) | spectral absolute deviation from edge adjacency mat. weighted by dipole moment |

1344 | SpMAD_EA(dm) | spectral mean absolute deviation from edge adjacency mat. weighted by dipole moment |

1345 | SpMax_EA(ri) | leading eigenvalue from edge adjacency mat. weighted by resonance integral |

1346 | SpMaxA_EA(ri) | normalized leading eigenvalue from edge adjacency mat. weighted by resonance integral |

1347 | SpDiam_EA(ri) | spectral diameter from edge adjacency mat. weighted by resonance integral |

1348 | SpAD_EA(ri) | spectral absolute deviation from edge adjacency mat. weighted by resonance integral |

1349 | SpMAD_EA(ri) | spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral |

1350 | SpMax_AEA(ed) | leading eigenvalue from augmented edge adjacency mat. weighted by edge degree |

1351 | SpMaxA_AEA(ed) | normalized leading eigenvalue from augmented edge adjacency mat. weighted by edge degree |

1352 | SpDiam_AEA(ed) | spectral diameter from augmented edge adjacency mat. weighted by edge degree |

1353 | SpAD_AEA(ed) | spectral absolute deviation from augmented edge adjacency mat. weighted by edge degree |

1354 | SpMAD_AEA(ed) | spectral mean absolute deviation from augmented edge adjacency mat. weighted by edge degree |

1355 | SpMax_AEA(bo) | leading eigenvalue from augmented edge adjacency mat. weighted by bond order |

1356 | SpMaxA_AEA(bo) | normalized leading eigenvalue from augmented edge adjacency mat. weighted by bond order |

1357 | SpDiam_AEA(bo) | spectral diameter from augmented edge adjacency mat. weighted by bond order |

1358 | SpAD_AEA(bo) | spectral absolute deviation from augmented edge adjacency mat. weighted by bond order |

1359 | SpMAD_AEA(bo) | spectral mean absolute deviation from augmented edge adjacency mat. weighted by bond order |

1360 | SpMax_AEA(dm) | leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment |

1361 | SpMaxA_AEA(dm) | normalized leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment |

1362 | SpDiam_AEA(dm) | spectral diameter from augmented edge adjacency mat. weighted by dipole moment |

1363 | SpAD_AEA(dm) | spectral absolute deviation from augmented edge adjacency mat. weighted by dipole moment |

1364 | SpMAD_AEA(dm) | spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment |

1365 | SpMax_AEA(ri) | leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral |

1366 | SpMaxA_AEA(ri) | normalized leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral |

1367 | SpDiam_AEA(ri) | spectral diameter from augmented edge adjacency mat. weighted by resonance integral |

1368 | SpAD_AEA(ri) | spectral absolute deviation from augmented edge adjacency mat. weighted by resonance integral |

1369 | SpMAD_AEA(ri) | spectral mean absolute deviation from augmented edge adjacency mat. weighted by resonance integral |

1370 | Chi0_EA | connectivity-like index of order 0 from edge adjacency mat. |

1371 | Chi1_EA | connectivity-like index of order 1 from edge adjacency mat. |

1372 | Chi0_EA(ed) | connectivity-like index of order 0 from edge adjacency mat. weighted by edge degree |

1373 | Chi1_EA(ed) | connectivity-like index of order 1 from edge adjacency mat. weighted by edge degree |

1374 | Chi0_EA(bo) | connectivity-like index of order 0 from edge adjacency mat. weighted by bond order |

1375 | Chi1_EA(bo) | connectivity-like index of order 1 from edge adjacency mat. weighted by bond order |

1376 | Chi0_EA(dm) | connectivity-like index of order 0 from edge adjacency mat. weighted by dipole moment |

1377 | Chi1_EA(dm) | connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment |

1378 | Chi0_EA(ri) | connectivity-like index of order 0 from edge adjacency mat. weighted by resonance integral |

1379 | Chi1_EA(ri) | connectivity-like index of order 1 from edge adjacency mat. weighted by resonance integral |

1380 | Chi0_AEA(ed) | connectivity-like index of order 0 from augmented edge adjacency mat. weighted by edge degree |

1381 | Chi1_AEA(ed) | connectivity-like index of order 1 from augmented edge adjacency mat. weighted by edge degree |

1382 | Chi0_AEA(bo) | connectivity-like index of order 0 from augmented edge adjacency mat. weighted by bond order |

1383 | Chi1_AEA(bo) | connectivity-like index of order 1 from augmented edge adjacency mat. weighted by bond order |

1384 | Chi0_AEA(dm) | connectivity-like index of order 0 from augmented edge adjacency mat. weighted by dipole moment |

1385 | Chi1_AEA(dm) | connectivity-like index of order 1 from augmented edge adjacency mat. weighted by dipole moment |

1386 | Chi0_AEA(ri) | connectivity-like index of order 0 from augmented edge adjacency mat. weighted by resonance integral |

1387 | Chi1_AEA(ri) | connectivity-like index of order 1 from augmented edge adjacency mat. weighted by resonance integral |

1388 | SM02_EA | spectral moment of order 2 from edge adjacency mat. |

1389 | SM03_EA | spectral moment of order 3 from edge adjacency mat. |

1390 | SM04_EA | spectral moment of order 4 from edge adjacency mat. |

1391 | SM05_EA | spectral moment of order 5 from edge adjacency mat. |

1392 | SM06_EA | spectral moment of order 6 from edge adjacency mat. |

1393 | SM07_EA | spectral moment of order 7 from edge adjacency mat. |

1394 | SM08_EA | spectral moment of order 8 from edge adjacency mat. |

1395 | SM09_EA | spectral moment of order 9 from edge adjacency mat. |

1396 | SM10_EA | spectral moment of order 10 from edge adjacency mat. |

1397 | SM11_EA | spectral moment of order 11 from edge adjacency mat. |

1398 | SM12_EA | spectral moment of order 12 from edge adjacency mat. |

1399 | SM13_EA | spectral moment of order 13 from edge adjacency mat. |

1400 | SM14_EA | spectral moment of order 14 from edge adjacency mat. |

1401 | SM15_EA | spectral moment of order 15 from edge adjacency mat. |

1402 | SM02_EA(ed) | spectral moment of order 2 from edge adjacency mat. weighted by edge degree |

1403 | SM03_EA(ed) | spectral moment of order 3 from edge adjacency mat. weighted by edge degree |

1404 | SM04_EA(ed) | spectral moment of order 4 from edge adjacency mat. weighted by edge degree |

1405 | SM05_EA(ed) | spectral moment of order 5 from edge adjacency mat. weighted by edge degree |

1406 | SM06_EA(ed) | spectral moment of order 6 from edge adjacency mat. weighted by edge degree |

1407 | SM07_EA(ed) | spectral moment of order 7 from edge adjacency mat. weighted by edge degree |

1408 | SM08_EA(ed) | spectral moment of order 8 from edge adjacency mat. weighted by edge degree |

1409 | SM09_EA(ed) | spectral moment of order 9 from edge adjacency mat. weighted by edge degree |

1410 | SM10_EA(ed) | spectral moment of order 10 from edge adjacency mat. weighted by edge degree |

1411 | SM11_EA(ed) | spectral moment of order 11 from edge adjacency mat. weighted by edge degree |

1412 | SM12_EA(ed) | spectral moment of order 12 from edge adjacency mat. weighted by edge degree |

1413 | SM13_EA(ed) | spectral moment of order 13 from edge adjacency mat. weighted by edge degree |

1414 | SM14_EA(ed) | spectral moment of order 14 from edge adjacency mat. weighted by edge degree |

1415 | SM15_EA(ed) | spectral moment of order 15 from edge adjacency mat. weighted by edge degree |

1416 | SM02_EA(bo) | spectral moment of order 2 from edge adjacency mat. weighted by bond order |

1417 | SM03_EA(bo) | spectral moment of order 3 from edge adjacency mat. weighted by bond order |

1418 | SM04_EA(bo) | spectral moment of order 4 from edge adjacency mat. weighted by bond order |

1419 | SM05_EA(bo) | spectral moment of order 5 from edge adjacency mat. weighted by bond order |

1420 | SM06_EA(bo) | spectral moment of order 6 from edge adjacency mat. weighted by bond order |

1421 | SM07_EA(bo) | spectral moment of order 7 from edge adjacency mat. weighted by bond order |

1422 | SM08_EA(bo) | spectral moment of order 8 from edge adjacency mat. weighted by bond order |

1423 | SM09_EA(bo) | spectral moment of order 9 from edge adjacency mat. weighted by bond order |

1424 | SM10_EA(bo) | spectral moment of order 10 from edge adjacency mat. weighted by bond order |

1425 | SM11_EA(bo) | spectral moment of order 11 from edge adjacency mat. weighted by bond order |

1426 | SM12_EA(bo) | spectral moment of order 12 from edge adjacency mat. weighted by bond order |

1427 | SM13_EA(bo) | spectral moment of order 13 from edge adjacency mat. weighted by bond order |

1428 | SM14_EA(bo) | spectral moment of order 14 from edge adjacency mat. weighted by bond order |

1429 | SM15_EA(bo) | spectral moment of order 15 from edge adjacency mat. weighted by bond order |

1430 | SM02_EA(dm) | spectral moment of order 2 from edge adjacency mat. weighted by dipole moment |

1431 | SM03_EA(dm) | spectral moment of order 3 from edge adjacency mat. weighted by dipole moment |

1432 | SM04_EA(dm) | spectral moment of order 4 from edge adjacency mat. weighted by dipole moment |

1433 | SM05_EA(dm) | spectral moment of order 5 from edge adjacency mat. weighted by dipole moment |

1434 | SM06_EA(dm) | spectral moment of order 6 from edge adjacency mat. weighted by dipole moment |

1435 | SM07_EA(dm) | spectral moment of order 7 from edge adjacency mat. weighted by dipole moment |

1436 | SM08_EA(dm) | spectral moment of order 8 from edge adjacency mat. weighted by dipole moment |

1437 | SM09_EA(dm) | spectral moment of order 9 from edge adjacency mat. weighted by dipole moment |

1438 | SM10_EA(dm) | spectral moment of order 10 from edge adjacency mat. weighted by dipole moment |

1439 | SM11_EA(dm) | spectral moment of order 11 from edge adjacency mat. weighted by dipole moment |

1440 | SM12_EA(dm) | spectral moment of order 12 from edge adjacency mat. weighted by dipole moment |

1441 | SM13_EA(dm) | spectral moment of order 13 from edge adjacency mat. weighted by dipole moment |

1442 | SM14_EA(dm) | spectral moment of order 14 from edge adjacency mat. weighted by dipole moment |

1443 | SM15_EA(dm) | spectral moment of order 15 from edge adjacency mat. weighted by dipole moment |

1444 | SM02_EA(ri) | spectral moment of order 2 from edge adjacency mat. weighted by resonance integral |

1445 | SM03_EA(ri) | spectral moment of order 3 from edge adjacency mat. weighted by resonance integral |

1446 | SM04_EA(ri) | spectral moment of order 4 from edge adjacency mat. weighted by resonance integral |

1447 | SM05_EA(ri) | spectral moment of order 5 from edge adjacency mat. weighted by resonance integral |

1448 | SM06_EA(ri) | spectral moment of order 6 from edge adjacency mat. weighted by resonance integral |

1449 | SM07_EA(ri) | spectral moment of order 7 from edge adjacency mat. weighted by resonance integral |

1450 | SM08_EA(ri) | spectral moment of order 8 from edge adjacency mat. weighted by resonance integral |

1451 | SM09_EA(ri) | spectral moment of order 9 from edge adjacency mat. weighted by resonance integral |

1452 | SM10_EA(ri) | spectral moment of order 10 from edge adjacency mat. weighted by resonance integral |

1453 | SM11_EA(ri) | spectral moment of order 11 from edge adjacency mat. weighted by resonance integral |

1454 | SM12_EA(ri) | spectral moment of order 12 from edge adjacency mat. weighted by resonance integral |

1455 | SM13_EA(ri) | spectral moment of order 13 from edge adjacency mat. weighted by resonance integral |

1456 | SM14_EA(ri) | spectral moment of order 14 from edge adjacency mat. weighted by resonance integral |

1457 | SM15_EA(ri) | spectral moment of order 15 from edge adjacency mat. weighted by resonance integral |

1458 | SM02_AEA(ed) | spectral moment of order 2 from augmented edge adjacency mat. weighted by edge degree |

1459 | SM03_AEA(ed) | spectral moment of order 3 from augmented edge adjacency mat. weighted by edge degree |

1460 | SM04_AEA(ed) | spectral moment of order 4 from augmented edge adjacency mat. weighted by edge degree |

1461 | SM05_AEA(ed) | spectral moment of order 5 from augmented edge adjacency mat. weighted by edge degree |

1462 | SM06_AEA(ed) | spectral moment of order 6 from augmented edge adjacency mat. weighted by edge degree |

1463 | SM07_AEA(ed) | spectral moment of order 7 from augmented edge adjacency mat. weighted by edge degree |

1464 | SM08_AEA(ed) | spectral moment of order 8 from augmented edge adjacency mat. weighted by edge degree |

1465 | SM09_AEA(ed) | spectral moment of order 9 from augmented edge adjacency mat. weighted by edge degree |

1466 | SM10_AEA(ed) | spectral moment of order 10 from augmented edge adjacency mat. weighted by edge degree |

1467 | SM11_AEA(ed) | spectral moment of order 11 from augmented edge adjacency mat. weighted by edge degree |

1468 | SM12_AEA(ed) | spectral moment of order 12 from augmented edge adjacency mat. weighted by edge degree |

1469 | SM13_AEA(ed) | spectral moment of order 13 from augmented edge adjacency mat. weighted by edge degree |

1470 | SM14_AEA(ed) | spectral moment of order 14 from augmented edge adjacency mat. weighted by edge degree |

1471 | SM15_AEA(ed) | spectral moment of order 15 from augmented edge adjacency mat. weighted by edge degree |

1472 | SM02_AEA(bo) | spectral moment of order 2 from augmented edge adjacency mat. weighted by bond order |

1473 | SM03_AEA(bo) | spectral moment of order 3 from augmented edge adjacency mat. weighted by bond order |

1474 | SM04_AEA(bo) | spectral moment of order 4 from augmented edge adjacency mat. weighted by bond order |

1475 | SM05_AEA(bo) | spectral moment of order 5 from augmented edge adjacency mat. weighted by bond order |

1476 | SM06_AEA(bo) | spectral moment of order 6 from augmented edge adjacency mat. weighted by bond order |

1477 | SM07_AEA(bo) | spectral moment of order 7 from augmented edge adjacency mat. weighted by bond order |

1478 | SM08_AEA(bo) | spectral moment of order 8 from augmented edge adjacency mat. weighted by bond order |

1479 | SM09_AEA(bo) | spectral moment of order 9 from augmented edge adjacency mat. weighted by bond order |

1480 | SM10_AEA(bo) | spectral moment of order 10 from augmented edge adjacency mat. weighted by bond order |

1481 | SM11_AEA(bo) | spectral moment of order 11 from augmented edge adjacency mat. weighted by bond order |

1482 | SM12_AEA(bo) | spectral moment of order 12 from augmented edge adjacency mat. weighted by bond order |

1483 | SM13_AEA(bo) | spectral moment of order 13 from augmented edge adjacency mat. weighted by bond order |

1484 | SM14_AEA(bo) | spectral moment of order 14 from augmented edge adjacency mat. weighted by bond order |

1485 | SM15_AEA(bo) | spectral moment of order 15 from augmented edge adjacency mat. weighted by bond order |

1486 | SM02_AEA(dm) | spectral moment of order 2 from augmented edge adjacency mat. weighted by dipole moment |

1487 | SM03_AEA(dm) | spectral moment of order 3 from augmented edge adjacency mat. weighted by dipole moment |

1488 | SM04_AEA(dm) | spectral moment of order 4 from augmented edge adjacency mat. weighted by dipole moment |

1489 | SM05_AEA(dm) | spectral moment of order 5 from augmented edge adjacency mat. weighted by dipole moment |

1490 | SM06_AEA(dm) | spectral moment of order 6 from augmented edge adjacency mat. weighted by dipole moment |

1491 | SM07_AEA(dm) | spectral moment of order 7 from augmented edge adjacency mat. weighted by dipole moment |

1492 | SM08_AEA(dm) | spectral moment of order 8 from augmented edge adjacency mat. weighted by dipole moment |

1493 | SM09_AEA(dm) | spectral moment of order 9 from augmented edge adjacency mat. weighted by dipole moment |

1494 | SM10_AEA(dm) | spectral moment of order 10 from augmented edge adjacency mat. weighted by dipole moment |

1495 | SM11_AEA(dm) | spectral moment of order 11 from augmented edge adjacency mat. weighted by dipole moment |

1496 | SM12_AEA(dm) | spectral moment of order 12 from augmented edge adjacency mat. weighted by dipole moment |

1497 | SM13_AEA(dm) | spectral moment of order 13 from augmented edge adjacency mat. weighted by dipole moment |

1498 | SM14_AEA(dm) | spectral moment of order 14 from augmented edge adjacency mat. weighted by dipole moment |

1499 | SM15_AEA(dm) | spectral moment of order 15 from augmented edge adjacency mat. weighted by dipole moment |

1500 | SM02_AEA(ri) | spectral moment of order 2 from augmented edge adjacency mat. weighted by resonance integral |

1501 | SM03_AEA(ri) | spectral moment of order 3 from augmented edge adjacency mat. weighted by resonance integral |

1502 | SM04_AEA(ri) | spectral moment of order 4 from augmented edge adjacency mat. weighted by resonance integral |

1503 | SM05_AEA(ri) | spectral moment of order 5 from augmented edge adjacency mat. weighted by resonance integral |

1504 | SM06_AEA(ri) | spectral moment of order 6 from augmented edge adjacency mat. weighted by resonance integral |

1505 | SM07_AEA(ri) | spectral moment of order 7 from augmented edge adjacency mat. weighted by resonance integral |

1506 | SM08_AEA(ri) | spectral moment of order 8 from augmented edge adjacency mat. weighted by resonance integral |

1507 | SM09_AEA(ri) | spectral moment of order 9 from augmented edge adjacency mat. weighted by resonance integral |

1508 | SM10_AEA(ri) | spectral moment of order 10 from augmented edge adjacency mat. weighted by resonance integral |

1509 | SM11_AEA(ri) | spectral moment of order 11 from augmented edge adjacency mat. weighted by resonance integral |

1510 | SM12_AEA(ri) | spectral moment of order 12 from augmented edge adjacency mat. weighted by resonance integral |

1511 | SM13_AEA(ri) | spectral moment of order 13 from augmented edge adjacency mat. weighted by resonance integral |

1512 | SM14_AEA(ri) | spectral moment of order 14 from augmented edge adjacency mat. weighted by resonance integral |

1513 | SM15_AEA(ri) | spectral moment of order 15 from augmented edge adjacency mat. weighted by resonance integral |

1514 | Eig01_EA | eigenvalue n. 1 from edge adjacency mat. |

1515 | Eig02_EA | eigenvalue n. 2 from edge adjacency mat. |

1516 | Eig03_EA | eigenvalue n. 3 from edge adjacency mat. |

1517 | Eig04_EA | eigenvalue n. 4 from edge adjacency mat. |

1518 | Eig05_EA | eigenvalue n. 5 from edge adjacency mat. |

1519 | Eig06_EA | eigenvalue n. 6 from edge adjacency mat. |

1520 | Eig07_EA | eigenvalue n. 7 from edge adjacency mat. |

1521 | Eig08_EA | eigenvalue n. 8 from edge adjacency mat. |

1522 | Eig09_EA | eigenvalue n. 9 from edge adjacency mat. |

1523 | Eig10_EA | eigenvalue n. 10 from edge adjacency mat. |

1524 | Eig11_EA | eigenvalue n. 11 from edge adjacency mat. |

1525 | Eig12_EA | eigenvalue n. 12 from edge adjacency mat. |

1526 | Eig13_EA | eigenvalue n. 13 from edge adjacency mat. |

1527 | Eig14_EA | eigenvalue n. 14 from edge adjacency mat. |

1528 | Eig15_EA | eigenvalue n. 15 from edge adjacency mat. |

1529 | Eig01_EA(ed) | eigenvalue n. 1 from edge adjacency mat. weighted by edge degree |

1530 | Eig02_EA(ed) | eigenvalue n. 2 from edge adjacency mat. weighted by edge degree |

1531 | Eig03_EA(ed) | eigenvalue n. 3 from edge adjacency mat. weighted by edge degree |

1532 | Eig04_EA(ed) | eigenvalue n. 4 from edge adjacency mat. weighted by edge degree |

1533 | Eig05_EA(ed) | eigenvalue n. 5 from edge adjacency mat. weighted by edge degree |

1534 | Eig06_EA(ed) | eigenvalue n. 6 from edge adjacency mat. weighted by edge degree |

1535 | Eig07_EA(ed) | eigenvalue n. 7 from edge adjacency mat. weighted by edge degree |

1536 | Eig08_EA(ed) | eigenvalue n. 8 from edge adjacency mat. weighted by edge degree |

1537 | Eig09_EA(ed) | eigenvalue n. 9 from edge adjacency mat. weighted by edge degree |

1538 | Eig10_EA(ed) | eigenvalue n. 10 from edge adjacency mat. weighted by edge degree |

1539 | Eig11_EA(ed) | eigenvalue n. 11 from edge adjacency mat. weighted by edge degree |

1540 | Eig12_EA(ed) | eigenvalue n. 12 from edge adjacency mat. weighted by edge degree |

1541 | Eig13_EA(ed) | eigenvalue n. 13 from edge adjacency mat. weighted by edge degree |

1542 | Eig14_EA(ed) | eigenvalue n. 14 from edge adjacency mat. weighted by edge degree |

1543 | Eig15_EA(ed) | eigenvalue n. 15 from edge adjacency mat. weighted by edge degree |

1544 | Eig01_EA(bo) | eigenvalue n. 1 from edge adjacency mat. weighted by bond order |

1545 | Eig02_EA(bo) | eigenvalue n. 2 from edge adjacency mat. weighted by bond order |

1546 | Eig03_EA(bo) | eigenvalue n. 3 from edge adjacency mat. weighted by bond order |

1547 | Eig04_EA(bo) | eigenvalue n. 4 from edge adjacency mat. weighted by bond order |

1548 | Eig05_EA(bo) | eigenvalue n. 5 from edge adjacency mat. weighted by bond order |

1549 | Eig06_EA(bo) | eigenvalue n. 6 from edge adjacency mat. weighted by bond order |

1550 | Eig07_EA(bo) | eigenvalue n. 7 from edge adjacency mat. weighted by bond order |

1551 | Eig08_EA(bo) | eigenvalue n. 8 from edge adjacency mat. weighted by bond order |

1552 | Eig09_EA(bo) | eigenvalue n. 9 from edge adjacency mat. weighted by bond order |

1553 | Eig10_EA(bo) | eigenvalue n. 10 from edge adjacency mat. weighted by bond order |

1554 | Eig11_EA(bo) | eigenvalue n. 11 from edge adjacency mat. weighted by bond order |

1555 | Eig12_EA(bo) | eigenvalue n. 12 from edge adjacency mat. weighted by bond order |

1556 | Eig13_EA(bo) | eigenvalue n. 13 from edge adjacency mat. weighted by bond order |

1557 | Eig14_EA(bo) | eigenvalue n. 14 from edge adjacency mat. weighted by bond order |

1558 | Eig15_EA(bo) | eigenvalue n. 15 from edge adjacency mat. weighted by bond order |

1559 | Eig01_EA(dm) | eigenvalue n. 1 from edge adjacency mat. weighted by dipole moment |

1560 | Eig02_EA(dm) | eigenvalue n. 2 from edge adjacency mat. weighted by dipole moment |

1561 | Eig03_EA(dm) | eigenvalue n. 3 from edge adjacency mat. weighted by dipole moment |

1562 | Eig04_EA(dm) | eigenvalue n. 4 from edge adjacency mat. weighted by dipole moment |

1563 | Eig05_EA(dm) | eigenvalue n. 5 from edge adjacency mat. weighted by dipole moment |

1564 | Eig06_EA(dm) | eigenvalue n. 6 from edge adjacency mat. weighted by dipole moment |

1565 | Eig07_EA(dm) | eigenvalue n. 7 from edge adjacency mat. weighted by dipole moment |

1566 | Eig08_EA(dm) | eigenvalue n. 8 from edge adjacency mat. weighted by dipole moment |

1567 | Eig09_EA(dm) | eigenvalue n. 9 from edge adjacency mat. weighted by dipole moment |

1568 | Eig10_EA(dm) | eigenvalue n. 10 from edge adjacency mat. weighted by dipole moment |

1569 | Eig11_EA(dm) | eigenvalue n. 11 from edge adjacency mat. weighted by dipole moment |

1570 | Eig12_EA(dm) | eigenvalue n. 12 from edge adjacency mat. weighted by dipole moment |

1571 | Eig13_EA(dm) | eigenvalue n. 13 from edge adjacency mat. weighted by dipole moment |

1572 | Eig14_EA(dm) | eigenvalue n. 14 from edge adjacency mat. weighted by dipole moment |

1573 | Eig15_EA(dm) | eigenvalue n. 15 from edge adjacency mat. weighted by dipole moment |

1574 | Eig01_EA(ri) | eigenvalue n. 1 from edge adjacency mat. weighted by resonance integral |

1575 | Eig02_EA(ri) | eigenvalue n. 2 from edge adjacency mat. weighted by resonance integral |

1576 | Eig03_EA(ri) | eigenvalue n. 3 from edge adjacency mat. weighted by resonance integral |

1577 | Eig04_EA(ri) | eigenvalue n. 4 from edge adjacency mat. weighted by resonance integral |

1578 | Eig05_EA(ri) | eigenvalue n. 5 from edge adjacency mat. weighted by resonance integral |

1579 | Eig06_EA(ri) | eigenvalue n. 6 from edge adjacency mat. weighted by resonance integral |

1580 | Eig07_EA(ri) | eigenvalue n. 7 from edge adjacency mat. weighted by resonance integral |

1581 | Eig08_EA(ri) | eigenvalue n. 8 from edge adjacency mat. weighted by resonance integral |

1582 | Eig09_EA(ri) | eigenvalue n. 9 from edge adjacency mat. weighted by resonance integral |

1583 | Eig10_EA(ri) | eigenvalue n. 10 from edge adjacency mat. weighted by resonance integral |

1584 | Eig11_EA(ri) | eigenvalue n. 11 from edge adjacency mat. weighted by resonance integral |

1585 | Eig12_EA(ri) | eigenvalue n. 12 from edge adjacency mat. weighted by resonance integral |

1586 | Eig13_EA(ri) | eigenvalue n. 13 from edge adjacency mat. weighted by resonance integral |

1587 | Eig14_EA(ri) | eigenvalue n. 14 from edge adjacency mat. weighted by resonance integral |

1588 | Eig15_EA(ri) | eigenvalue n. 15 from edge adjacency mat. weighted by resonance integral |

1589 | Eig01_AEA(ed) | eigenvalue n. 1 from augmented edge adjacency mat. weighted by edge degree |

1590 | Eig02_AEA(ed) | eigenvalue n. 2 from augmented edge adjacency mat. weighted by edge degree |

1591 | Eig03_AEA(ed) | eigenvalue n. 3 from augmented edge adjacency mat. weighted by edge degree |

1592 | Eig04_AEA(ed) | eigenvalue n. 4 from augmented edge adjacency mat. weighted by edge degree |

1593 | Eig05_AEA(ed) | eigenvalue n. 5 from augmented edge adjacency mat. weighted by edge degree |

1594 | Eig06_AEA(ed) | eigenvalue n. 6 from augmented edge adjacency mat. weighted by edge degree |

1595 | Eig07_AEA(ed) | eigenvalue n. 7 from augmented edge adjacency mat. weighted by edge degree |

1596 | Eig08_AEA(ed) | eigenvalue n. 8 from augmented edge adjacency mat. weighted by edge degree |

1597 | Eig09_AEA(ed) | eigenvalue n. 9 from augmented edge adjacency mat. weighted by edge degree |

1598 | Eig10_AEA(ed) | eigenvalue n. 10 from augmented edge adjacency mat. weighted by edge degree |

1599 | Eig11_AEA(ed) | eigenvalue n. 11 from augmented edge adjacency mat. weighted by edge degree |

1600 | Eig12_AEA(ed) | eigenvalue n. 12 from augmented edge adjacency mat. weighted by edge degree |

1601 | Eig13_AEA(ed) | eigenvalue n. 13 from augmented edge adjacency mat. weighted by edge degree |

1602 | Eig14_AEA(ed) | eigenvalue n. 14 from augmented edge adjacency mat. weighted by edge degree |

1603 | Eig15_AEA(ed) | eigenvalue n. 15 from augmented edge adjacency mat. weighted by edge degree |

1604 | Eig01_AEA(bo) | eigenvalue n. 1 from augmented edge adjacency mat. weighted by bond order |

1605 | Eig02_AEA(bo) | eigenvalue n. 2 from augmented edge adjacency mat. weighted by bond order |

1606 | Eig03_AEA(bo) | eigenvalue n. 3 from augmented edge adjacency mat. weighted by bond order |

1607 | Eig04_AEA(bo) | eigenvalue n. 4 from augmented edge adjacency mat. weighted by bond order |

1608 | Eig05_AEA(bo) | eigenvalue n. 5 from augmented edge adjacency mat. weighted by bond order |

1609 | Eig06_AEA(bo) | eigenvalue n. 6 from augmented edge adjacency mat. weighted by bond order |

1610 | Eig07_AEA(bo) | eigenvalue n. 7 from augmented edge adjacency mat. weighted by bond order |

1611 | Eig08_AEA(bo) | eigenvalue n. 8 from augmented edge adjacency mat. weighted by bond order |

1612 | Eig09_AEA(bo) | eigenvalue n. 9 from augmented edge adjacency mat. weighted by bond order |

1613 | Eig10_AEA(bo) | eigenvalue n. 10 from augmented edge adjacency mat. weighted by bond order |

1614 | Eig11_AEA(bo) | eigenvalue n. 11 from augmented edge adjacency mat. weighted by bond order |

1615 | Eig12_AEA(bo) | eigenvalue n. 12 from augmented edge adjacency mat. weighted by bond order |

1616 | Eig13_AEA(bo) | eigenvalue n. 13 from augmented edge adjacency mat. weighted by bond order |

1617 | Eig14_AEA(bo) | eigenvalue n. 14 from augmented edge adjacency mat. weighted by bond order |

1618 | Eig15_AEA(bo) | eigenvalue n. 15 from augmented edge adjacency mat. weighted by bond order |

1619 | Eig01_AEA(dm) | eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment |

1620 | Eig02_AEA(dm) | eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment |

1621 | Eig03_AEA(dm) | eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment |

1622 | Eig04_AEA(dm) | eigenvalue n. 4 from augmented edge adjacency mat. weighted by dipole moment |

1623 | Eig05_AEA(dm) | eigenvalue n. 5 from augmented edge adjacency mat. weighted by dipole moment |

1624 | Eig06_AEA(dm) | eigenvalue n. 6 from augmented edge adjacency mat. weighted by dipole moment |

1625 | Eig07_AEA(dm) | eigenvalue n. 7 from augmented edge adjacency mat. weighted by dipole moment |

1626 | Eig08_AEA(dm) | eigenvalue n. 8 from augmented edge adjacency mat. weighted by dipole moment |

1627 | Eig09_AEA(dm) | eigenvalue n. 9 from augmented edge adjacency mat. weighted by dipole moment |

1628 | Eig10_AEA(dm) | eigenvalue n. 10 from augmented edge adjacency mat. weighted by dipole moment |

1629 | Eig11_AEA(dm) | eigenvalue n. 11 from augmented edge adjacency mat. weighted by dipole moment |

1630 | Eig12_AEA(dm) | eigenvalue n. 12 from augmented edge adjacency mat. weighted by dipole moment |

1631 | Eig13_AEA(dm) | eigenvalue n. 13 from augmented edge adjacency mat. weighted by dipole moment |

1632 | Eig14_AEA(dm) | eigenvalue n. 14 from augmented edge adjacency mat. weighted by dipole moment |

1633 | Eig15_AEA(dm) | eigenvalue n. 15 from augmented edge adjacency mat. weighted by dipole moment |

1634 | Eig01_AEA(ri) | eigenvalue n. 1 from augmented edge adjacency mat. weighted by resonance integral |

1635 | Eig02_AEA(ri) | eigenvalue n. 2 from augmented edge adjacency mat. weighted by resonance integral |

1636 | Eig03_AEA(ri) | eigenvalue n. 3 from augmented edge adjacency mat. weighted by resonance integral |

1637 | Eig04_AEA(ri) | eigenvalue n. 4 from augmented edge adjacency mat. weighted by resonance integral |

1638 | Eig05_AEA(ri) | eigenvalue n. 5 from augmented edge adjacency mat. weighted by resonance integral |

1639 | Eig06_AEA(ri) | eigenvalue n. 6 from augmented edge adjacency mat. weighted by resonance integral |

1640 | Eig07_AEA(ri) | eigenvalue n. 7 from augmented edge adjacency mat. weighted by resonance integral |

1641 | Eig08_AEA(ri) | eigenvalue n. 8 from augmented edge adjacency mat. weighted by resonance integral |

1642 | Eig09_AEA(ri) | eigenvalue n. 9 from augmented edge adjacency mat. weighted by resonance integral |

1643 | Eig10_AEA(ri) | eigenvalue n. 10 from augmented edge adjacency mat. weighted by resonance integral |

1644 | Eig11_AEA(ri) | eigenvalue n. 11 from augmented edge adjacency mat. weighted by resonance integral |

1645 | Eig12_AEA(ri) | eigenvalue n. 12 from augmented edge adjacency mat. weighted by resonance integral |

1646 | Eig13_AEA(ri) | eigenvalue n. 13 from augmented edge adjacency mat. weighted by resonance integral |

1647 | Eig14_AEA(ri) | eigenvalue n. 14 from augmented edge adjacency mat. weighted by resonance integral |

1648 | Eig15_AEA(ri) | eigenvalue n. 15 from augmented edge adjacency mat. weighted by resonance integral |

## 13. Geometrical descriptors

No. | Name | Description |
---|---|---|

1649 | G1 | gravitational index G1 |

1650 | G2 | gravitational index G2 (bond-restricted) |

1651 | RGyr | radius of gyration (mass weighted) |

1652 | SPAN | span R |

1653 | SPAM | average span R |

1654 | MEcc | molecular eccentricity |

1655 | SPH | spherosity |

1656 | ASP | asphericity |

1657 | PJI3 | 3D Petitjean shape index |

1658 | L/Bw | length-to-breadth ratio by WHIM |

1659 | HOMA | Harmonic Oscillator Model of Aromaticity index |

1660 | CMBL | conjugated maximum bond length |

1661 | AROM | aromaticity index |

1662 | HOMT | HOMA total |

1663 | DISPm | displacement value / weighted by mass |

1664 | QXXm | quadrupole x-component value / weighted by mass |

1665 | QYYm | quadrupole y-component value / weighted by mass |

1666 | QZZm | quadrupole z-component value / weighted by mass |

1667 | DISPv | displacement value / weighted by van der Waals volume |

1668 | QXXv | quadrupole x-component value / weighted by van der Waals volume |

1669 | QYYv | quadrupole y-component value / weighted by van der Waals volume |

1670 | QZZv | quadrupole z-component value / weighted by van der Waals volume |

1671 | DISPe | displacement value / weighted by Sanderson electronegativity |

1672 | QXXe | quadrupole x-component value / weighted by Sanderson electronegativity |

1673 | QYYe | quadrupole y-component value / weighted by Sanderson electronegativity |

1674 | QZZe | quadrupole z-component value / weighted by Sanderson electronegativity |

1675 | DISPp | displacement value / weighted by polarizability |

1676 | QXXp | quadrupole x-component value / weighted by polarizability |

1677 | QYYp | quadrupole y-component value / weighted by polarizability |

1678 | QZZp | quadrupole z-component value / weighted by polarizability |

1679 | DISPi | displacement value / weighted by ionization potential |

1680 | QXXi | quadrupole x-component value / weighted by ionization potential |

1681 | QYYi | quadrupole y-component value / weighted by ionization potential |

1682 | QZZi | quadrupole z-component value / weighted by ionization potential |

1683 | DISPs | displacement value / weighted by I-state |

1684 | QXXs | quadrupole x-component value / weighted by I-state |

1685 | QYYs | quadrupole y-component value / weighted by I-state |

1686 | QZZs | quadrupole z-component value / weighted by I-state |

## 14. 3D matrix-based descriptors

No. | Name | Description |
---|---|---|

1687 | Wi_G | Wiener-like index from geometrical matrix |

1688 | WiA_G | average Wiener-like index from geometrical matrix |

1689 | AVS_G | average vertex sum from geometrical matrix |

1690 | H_G | Harary-like index from geometrical matrix |

1691 | Chi_G | Randic-like index from geometrical matrix |

1692 | ChiA_G | average Randic-like index from geometrical matrix |

1693 | J_G | Balaban-like index from geometrical matrix |

1694 | HyWi_G | hyper-Wiener-like index from geometrical matrix |

1695 | SpAbs_G | graph energy from geometrical matrix |

1696 | SpPos_G | spectral positive sum from geometrical matrix |

1697 | SpPosA_G | normalized spectral positive sum from geometrical matrix |

1698 | SpPosLog_G | logarithmic spectral positive sum from geometrical matrix |

1699 | SpMax_G | leading eigenvalue from geometrical matrix |

1700 | SpMaxA_G | normalized leading eigenvalue from geometrical matrix |

1701 | SpDiam_G | spectral diameter from geometrical matrix |

1702 | SpAD_G | spectral absolute deviation from geometrical matrix |

1703 | SpMAD_G | spectral mean absolute deviation from geometrical matrix |

1704 | Ho_G | Hosoya-like index (log function) from geometrical matrix |

1705 | EE_G | Estrada-like index (log function) from geometrical matrix |

1706 | SM2_G | spectral moment of order 2 from geometrical matrix |

1707 | SM3_G | spectral moment of order 3 from geometrical matrix |

1708 | SM4_G | spectral moment of order 4 from geometrical matrix |

1709 | SM5_G | spectral moment of order 5 from geometrical matrix |

1710 | SM6_G | spectral moment of order 6 from geometrical matrix |

1711 | VE1_G | coefficient sum of the last eigenvector (absolute values) from geometrical matrix |

1712 | VE2_G | average coefficient of the last eigenvector (absolute values) from geometrical matrix |

1713 | VE3_G | logarithmic coefficient sum of the last eigenvector (absolute values) from geometrical matrix |

1714 | VE1sign_G | coefficient sum of the last eigenvector from geometrical matrix |

1715 | VE2sign_G | average coefficient of the last eigenvector from geometrical matrix |

1716 | VE3sign_G | logarithmic coefficient sum of the last eigenvector from geometrical matrix |

1717 | VR1_G | Randic-like eigenvector-based index from geometrical matrix |

1718 | VR2_G | normalized Randic-like eigenvector-based index from geometrical matrix |

1719 | VR3_G | logarithmic Randic-like eigenvector-based index from geometrical matrix |

1720 | Wi_RG | Wiener-like index from reciprocal squared geometrical matrix |

1721 | WiA_RG | average Wiener-like index from reciprocal squared geometrical matrix |

1722 | AVS_RG | average vertex sum from reciprocal squared geometrical matrix |

1723 | H_RG | Harary-like index from reciprocal squared geometrical matrix |

1724 | Chi_RG | Randic-like index from reciprocal squared geometrical matrix |

1725 | ChiA_RG | average Randic-like index from reciprocal squared geometrical matrix |

1726 | J_RG | Balaban-like index from reciprocal squared geometrical matrix |

1727 | HyWi_RG | hyper-Wiener-like index from reciprocal squared geometrical matrix |

1728 | SpAbs_RG | graph energy from reciprocal squared geometrical matrix |

1729 | SpPos_RG | spectral positive sum from reciprocal squared geometrical matrix |

1730 | SpPosA_RG | normalized spectral positive sum from reciprocal squared geometrical matrix |

1731 | SpPosLog_RG | logarithmic spectral positive sum from reciprocal squared geometrical matrix |

1732 | SpMax_RG | leading eigenvalue from reciprocal squared geometrical matrix |

1733 | SpMaxA_RG | normalized leading eigenvalue from reciprocal squared geometrical matrix |

1734 | SpDiam_RG | spectral diameter from reciprocal squared geometrical matrix |

1735 | SpAD_RG | spectral absolute deviation from reciprocal squared geometrical matrix |

1736 | SpMAD_RG | spectral mean absolute deviation from reciprocal squared geometrical matrix |

1737 | Ho_RG | Hosoya-like index (log function) from reciprocal squared geometrical matrix |

1738 | EE_RG | Estrada-like index (log function) from reciprocal squared geometrical matrix |

1739 | SM2_RG | spectral moment of order 2 from reciprocal squared geometrical matrix |

1740 | SM3_RG | spectral moment of order 3 from reciprocal squared geometrical matrix |

1741 | SM4_RG | spectral moment of order 4 from reciprocal squared geometrical matrix |

1742 | SM5_RG | spectral moment of order 5 from reciprocal squared geometrical matrix |

1743 | SM6_RG | spectral moment of order 6 from reciprocal squared geometrical matrix |

1744 | VE1_RG | coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix |

1745 | VE2_RG | average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix |

1746 | VE3_RG | logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix |

1747 | VE1sign_RG | coefficient sum of the last eigenvector from reciprocal squared geometrical matrix |

1748 | VE2sign_RG | average coefficient of the last eigenvector from reciprocal squared geometrical matrix |

1749 | VE3sign_RG | logarithmic coefficient sum of the last eigenvector from reciprocal squared geometrical matrix |

1750 | VR1_RG | Randic-like eigenvector-based index from reciprocal squared geometrical matrix |

1751 | VR2_RG | normalized Randic-like eigenvector-based index from reciprocal squared geometrical matrix |

1752 | VR3_RG | logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix |

1753 | Wi_G/D | Wiener-like index from distance/distance matrix |

1754 | WiA_G/D | average Wiener-like index from distance/distance matrix |

1755 | AVS_G/D | average vertex sum from distance/distance matrix |

1756 | H_G/D | Harary-like index from distance/distance matrix |

1757 | Chi_G/D | Randic-like index from distance/distance matrix |

1758 | ChiA_G/D | average Randic-like index from distance/distance matrix |

1759 | J_G/D | Balaban-like index from distance/distance matrix |

1760 | HyWi_G/D | hyper-Wiener-like index from distance/distance matrix |

1761 | SpAbs_G/D | graph energy from distance/distance matrix |

1762 | SpPos_G/D | spectral positive sum from distance/distance matrix |

1763 | SpPosA_G/D | normalized spectral positive sum from distance/distance matrix |

1764 | SpPosLog_G/D | logarithmic spectral positive sum from distance/distance matrix |

1765 | SpMax_G/D | leading eigenvalue from distance/distance matrix |

1766 | SpMaxA_G/D | normalized leading eigenvalue from distance/distance matrix (folding degree index) |

1767 | SpDiam_G/D | spectral diameter from distance/distance matrix |

1768 | SpAD_G/D | spectral absolute deviation from distance/distance matrix |

1769 | SpMAD_G/D | spectral mean absolute deviation from distance/distance matrix |

1770 | Ho_G/D | Hosoya-like index (log function) from distance/distance matrix |

1771 | EE_G/D | Estrada-like index (log function) from distance/distance matrix |

1772 | SM2_G/D | spectral moment of order 2 from distance/distance matrix |

1773 | SM3_G/D | spectral moment of order 3 from distance/distance matrix |

1774 | SM4_G/D | spectral moment of order 4 from distance/distance matrix |

1775 | SM5_G/D | spectral moment of order 5 from distance/distance matrix |

1776 | SM6_G/D | spectral moment of order 6 from distance/distance matrix |

1777 | VE1_G/D | coefficient sum of the last eigenvector (absolute values) from distance/distance matrix |

1778 | VE2_G/D | average coefficient of the last eigenvector (absolute values) from distance/distance matrix |

1779 | VE3_G/D | logarithmic coefficient sum of the last eigenvector (absolute values) from distance/distance matrix |

1780 | VE1sign_G/D | coefficient sum of the last eigenvector from distance/distance matrix |

1781 | VE2sign_G/D | average coefficient of the last eigenvector from distance/distance matrix |

1782 | VE3sign_G/D | logarithmic coefficient sum of the last eigenvector from distance/distance matrix |

1783 | VR1_G/D | Randic-like eigenvector-based index from distance/distance matrix |

1784 | VR2_G/D | normalized Randic-like eigenvector-based index from distance/distance matrix |

1785 | VR3_G/D | logarithmic Randic-like eigenvector-based index from distance/distance matrix |

1786 | Wi_Coulomb | Wiener-like index from Coulomb matrix |

1787 | WiA_Coulomb | average Wiener-like index from Coulomb matrix |

1788 | AVS_Coulomb | average vertex sum from Coulomb matrix |

1789 | H_Coulomb | Harary-like index from Coulomb matrix |

1790 | Chi_Coulomb | Randic-like index from Coulomb matrix |

1791 | ChiA_Coulomb | average Randic-like index from Coulomb matrix |

1792 | J_Coulomb | Balaban-like index from Coulomb matrix |

1793 | HyWi_Coulomb | hyper-Wiener-like index from Coulomb matrix |

1794 | SpAbs_Coulomb | graph energy from Coulomb matrix |

1795 | SpPos_Coulomb | spectral positive sum from Coulomb matrix |

1796 | SpPosA_Coulomb | normalized spectral positive sum from Coulomb matrix |

1797 | SpPosLog_Coulomb | logarithmic spectral positive sum from Coulomb matrix |

1798 | SpMax_Coulomb | leading eigenvalue from Coulomb matrix |

1799 | SpMaxA_Coulomb | normalized leading eigenvalue from Coulomb matrix |

1800 | SpDiam_Coulomb | spectral diameter from Coulomb matrix |

1801 | SpAD_Coulomb | spectral absolute deviation from Coulomb matrix |

1802 | SpMAD_Coulomb | spectral mean absolute deviation from Coulomb matrix |

1803 | Ho_Coulomb | Hosoya-like index (log function) from Coulomb matrix |

1804 | EE_Coulomb | Estrada-like index (log function) from Coulomb matrix |

1805 | SM2_Coulomb | spectral moment of order 2 from Coulomb matrix |

1806 | SM3_Coulomb | spectral moment of order 3 from Coulomb matrix |

1807 | SM4_Coulomb | spectral moment of order 4 from Coulomb matrix |

1808 | SM5_Coulomb | spectral moment of order 5 from Coulomb matrix |

1809 | SM6_Coulomb | spectral moment of order 6 from Coulomb matrix |

1810 | VE1_Coulomb | coefficient sum of the last eigenvector (absolute values) from Coulomb matrix |

1811 | VE2_Coulomb | average coefficient of the last eigenvector (absolute values) from Coulomb matrix |

1812 | VE3_Coulomb | logarithmic coefficient sum of the last eigenvector (absolute values) from Coulomb matrix |

1813 | VE1sign_Coulomb | coefficient sum of the last eigenvector from Coulomb matrix |

1814 | VE2sign_Coulomb | average coefficient of the last eigenvector from Coulomb matrix |

1815 | VE3sign_Coulomb | logarithmic coefficient sum of the last eigenvector from Coulomb matrix |

1816 | VR1_Coulomb | Randic-like eigenvector-based index from Coulomb matrix |

1817 | VR2_Coulomb | normalized Randic-like eigenvector-based index from Coulomb matrix |

1818 | VR3_Coulomb | logarithmic Randic-like eigenvector-based index from Coulomb matrix |

## 15. 3D autocorrelations

No. | Name | Description |
---|---|---|

1819 | TDB01u | 3D Topological distance based descriptors – lag 1 unweighted |

1820 | TDB02u | 3D Topological distance based descriptors – lag 2 unweighted |

1821 | TDB03u | 3D Topological distance based descriptors – lag 3 unweighted |

1822 | TDB04u | 3D Topological distance based descriptors – lag 4 unweighted |

1823 | TDB05u | 3D Topological distance based descriptors – lag 5 unweighted |

1824 | TDB06u | 3D Topological distance based descriptors – lag 6 unweighted |

1825 | TDB07u | 3D Topological distance based descriptors – lag 7 unweighted |

1826 | TDB08u | 3D Topological distance based descriptors – lag 8 unweighted |

1827 | TDB09u | 3D Topological distance based descriptors – lag 9 unweighted |

1828 | TDB10u | 3D Topological distance based descriptors – lag 10 unweighted |

1829 | TDB01m | 3D Topological distance based descriptors – lag 1 weighted by mass |

1830 | TDB02m | 3D Topological distance based descriptors – lag 2 weighted by mass |

1831 | TDB03m | 3D Topological distance based descriptors – lag 3 weighted by mass |

1832 | TDB04m | 3D Topological distance based descriptors – lag 4 weighted by mass |

1833 | TDB05m | 3D Topological distance based descriptors – lag 5 weighted by mass |

1834 | TDB06m | 3D Topological distance based descriptors – lag 6 weighted by mass |

1835 | TDB07m | 3D Topological distance based descriptors – lag 7 weighted by mass |

1836 | TDB08m | 3D Topological distance based descriptors – lag 8 weighted by mass |

1837 | TDB09m | 3D Topological distance based descriptors – lag 9 weighted by mass |

1838 | TDB10m | 3D Topological distance based descriptors – lag 10 weighted by mass |

1839 | TDB01v | 3D Topological distance based descriptors – lag 1 weighted by van der Waals volume |

1840 | TDB02v | 3D Topological distance based descriptors – lag 2 weighted by van der Waals volume |

1841 | TDB03v | 3D Topological distance based descriptors – lag 3 weighted by van der Waals volume |

1842 | TDB04v | 3D Topological distance based descriptors – lag 4 weighted by van der Waals volume |

1843 | TDB05v | 3D Topological distance based descriptors – lag 5 weighted by van der Waals volume |

1844 | TDB06v | 3D Topological distance based descriptors – lag 6 weighted by van der Waals volume |

1845 | TDB07v | 3D Topological distance based descriptors – lag 7 weighted by van der Waals volume |

1846 | TDB08v | 3D Topological distance based descriptors – lag 8 weighted by van der Waals volume |

1847 | TDB09v | 3D Topological distance based descriptors – lag 9 weighted by van der Waals volume |

1848 | TDB10v | 3D Topological distance based descriptors – lag 10 weighted by van der Waals volume |

1849 | TDB01e | 3D Topological distance based descriptors – lag 1 weighted by Sanderson electronegativity |

1850 | TDB02e | 3D Topological distance based descriptors – lag 2 weighted by Sanderson electronegativity |

1851 | TDB03e | 3D Topological distance based descriptors – lag 3 weighted by Sanderson electronegativity |

1852 | TDB04e | 3D Topological distance based descriptors – lag 4 weighted by Sanderson electronegativity |

1853 | TDB05e | 3D Topological distance based descriptors – lag 5 weighted by Sanderson electronegativity |

1854 | TDB06e | 3D Topological distance based descriptors – lag 6 weighted by Sanderson electronegativity |

1855 | TDB07e | 3D Topological distance based descriptors – lag 7 weighted by Sanderson electronegativity |

1856 | TDB08e | 3D Topological distance based descriptors – lag 8 weighted by Sanderson electronegativity |

1857 | TDB09e | 3D Topological distance based descriptors – lag 9 weighted by Sanderson electronegativity |

1858 | TDB10e | 3D Topological distance based descriptors – lag 10 weighted by Sanderson electronegativity |

1859 | TDB01p | 3D Topological distance based descriptors – lag 1 weighted by polarizability |

1860 | TDB02p | 3D Topological distance based descriptors – lag 2 weighted by polarizability |

1861 | TDB03p | 3D Topological distance based descriptors – lag 3 weighted by polarizability |

1862 | TDB04p | 3D Topological distance based descriptors – lag 4 weighted by polarizability |

1863 | TDB05p | 3D Topological distance based descriptors – lag 5 weighted by polarizability |

1864 | TDB06p | 3D Topological distance based descriptors – lag 6 weighted by polarizability |

1865 | TDB07p | 3D Topological distance based descriptors – lag 7 weighted by polarizability |

1866 | TDB08p | 3D Topological distance based descriptors – lag 8 weighted by polarizability |

1867 | TDB09p | 3D Topological distance based descriptors – lag 9 weighted by polarizability |

1868 | TDB10p | 3D Topological distance based descriptors – lag 10 weighted by polarizability |

1869 | TDB01i | 3D Topological distance based descriptors – lag 1 weighted by ionization potential |

1870 | TDB02i | 3D Topological distance based descriptors – lag 2 weighted by ionization potential |

1871 | TDB03i | 3D Topological distance based descriptors – lag 3 weighted by ionization potential |

1872 | TDB04i | 3D Topological distance based descriptors – lag 4 weighted by ionization potential |

1873 | TDB05i | 3D Topological distance based descriptors – lag 5 weighted by ionization potential |

1874 | TDB06i | 3D Topological distance based descriptors – lag 6 weighted by ionization potential |

1875 | TDB07i | 3D Topological distance based descriptors – lag 7 weighted by ionization potential |

1876 | TDB08i | 3D Topological distance based descriptors – lag 8 weighted by ionization potential |

1877 | TDB09i | 3D Topological distance based descriptors – lag 9 weighted by ionization potential |

1878 | TDB10i | 3D Topological distance based descriptors – lag 10 weighted by ionization potential |

1879 | TDB01s | 3D Topological distance based descriptors – lag 1 weighted by I-state |

1880 | TDB02s | 3D Topological distance based descriptors – lag 2 weighted by I-state |

1881 | TDB03s | 3D Topological distance based descriptors – lag 3 weighted by I-state |

1882 | TDB04s | 3D Topological distance based descriptors – lag 4 weighted by I-state |

1883 | TDB05s | 3D Topological distance based descriptors – lag 5 weighted by I-state |

1884 | TDB06s | 3D Topological distance based descriptors – lag 6 weighted by I-state |

1885 | TDB07s | 3D Topological distance based descriptors – lag 7 weighted by I-state |

1886 | TDB08s | 3D Topological distance based descriptors – lag 8 weighted by I-state |

1887 | TDB09s | 3D Topological distance based descriptors – lag 9 weighted by I-state |

1888 | TDB10s | 3D Topological distance based descriptors – lag 10 weighted by I-state |

1889 | TDB01r | 3D Topological distance based descriptors – lag 1 weighted by covalent radius |

1890 | TDB02r | 3D Topological distance based descriptors – lag 2 weighted by covalent radius |

1891 | TDB03r | 3D Topological distance based descriptors – lag 3 weighted by covalent radius |

1892 | TDB04r | 3D Topological distance based descriptors – lag 4 weighted by covalent radius |

1893 | TDB05r | 3D Topological distance based descriptors – lag 5 weighted by covalent radius |

1894 | TDB06r | 3D Topological distance based descriptors – lag 6 weighted by covalent radius |

1895 | TDB07r | 3D Topological distance based descriptors – lag 7 weighted by covalent radius |

1896 | TDB08r | 3D Topological distance based descriptors – lag 8 weighted by covalent radius |

1897 | TDB09r | 3D Topological distance based descriptors – lag 9 weighted by covalent radius |

1898 | TDB10r | 3D Topological distance based descriptors – lag 10 weighted by covalent radius |

## 16. RDF descriptors

No. | Name | Description |
---|---|---|

1899 | RDF010u | Radial Distribution Function – 010 / unweighted |

1900 | RDF015u | Radial Distribution Function – 015 / unweighted |

1901 | RDF020u | Radial Distribution Function – 020 / unweighted |

1902 | RDF025u | Radial Distribution Function – 025 / unweighted |

1903 | RDF030u | Radial Distribution Function – 030 / unweighted |

1904 | RDF035u | Radial Distribution Function – 035 / unweighted |

1905 | RDF040u | Radial Distribution Function – 040 / unweighted |

1906 | RDF045u | Radial Distribution Function – 045 / unweighted |

1907 | RDF050u | Radial Distribution Function – 050 / unweighted |

1908 | RDF055u | Radial Distribution Function – 055 / unweighted |

1909 | RDF060u | Radial Distribution Function – 060 / unweighted |

1910 | RDF065u | Radial Distribution Function – 065 / unweighted |

1911 | RDF070u | Radial Distribution Function – 070 / unweighted |

1912 | RDF075u | Radial Distribution Function – 075 / unweighted |

1913 | RDF080u | Radial Distribution Function – 080 / unweighted |

1914 | RDF085u | Radial Distribution Function – 085 / unweighted |

1915 | RDF090u | Radial Distribution Function – 090 / unweighted |

1916 | RDF095u | Radial Distribution Function – 095 / unweighted |

1917 | RDF100u | Radial Distribution Function – 100 / unweighted |

1918 | RDF105u | Radial Distribution Function – 105 / unweighted |

1919 | RDF110u | Radial Distribution Function – 110 / unweighted |

1920 | RDF115u | Radial Distribution Function – 115 / unweighted |

1921 | RDF120u | Radial Distribution Function – 120 / unweighted |

1922 | RDF125u | Radial Distribution Function – 125 / unweighted |

1923 | RDF130u | Radial Distribution Function – 130 / unweighted |

1924 | RDF135u | Radial Distribution Function – 135 / unweighted |

1925 | RDF140u | Radial Distribution Function – 140 / unweighted |

1926 | RDF145u | Radial Distribution Function – 145 / unweighted |

1927 | RDF150u | Radial Distribution Function – 150 / unweighted |

1928 | RDF155u | Radial Distribution Function – 155 / unweighted |

1929 | RDF010m | Radial Distribution Function – 010 / weighted by mass |

1930 | RDF015m | Radial Distribution Function – 015 / weighted by mass |

1931 | RDF020m | Radial Distribution Function – 020 / weighted by mass |

1932 | RDF025m | Radial Distribution Function – 025 / weighted by mass |

1933 | RDF030m | Radial Distribution Function – 030 / weighted by mass |

1934 | RDF035m | Radial Distribution Function – 035 / weighted by mass |

1935 | RDF040m | Radial Distribution Function – 040 / weighted by mass |

1936 | RDF045m | Radial Distribution Function – 045 / weighted by mass |

1937 | RDF050m | Radial Distribution Function – 050 / weighted by mass |

1938 | RDF055m | Radial Distribution Function – 055 / weighted by mass |

1939 | RDF060m | Radial Distribution Function – 060 / weighted by mass |

1940 | RDF065m | Radial Distribution Function – 065 / weighted by mass |

1941 | RDF070m | Radial Distribution Function – 070 / weighted by mass |

1942 | RDF075m | Radial Distribution Function – 075 / weighted by mass |

1943 | RDF080m | Radial Distribution Function – 080 / weighted by mass |

1944 | RDF085m | Radial Distribution Function – 085 / weighted by mass |

1945 | RDF090m | Radial Distribution Function – 090 / weighted by mass |

1946 | RDF095m | Radial Distribution Function – 095 / weighted by mass |

1947 | RDF100m | Radial Distribution Function – 100 / weighted by mass |

1948 | RDF105m | Radial Distribution Function – 105 / weighted by mass |

1949 | RDF110m | Radial Distribution Function – 110 / weighted by mass |

1950 | RDF115m | Radial Distribution Function – 115 / weighted by mass |

1951 | RDF120m | Radial Distribution Function – 120 / weighted by mass |

1952 | RDF125m | Radial Distribution Function – 125 / weighted by mass |

1953 | RDF130m | Radial Distribution Function – 130 / weighted by mass |

1954 | RDF135m | Radial Distribution Function – 135 / weighted by mass |

1955 | RDF140m | Radial Distribution Function – 140 / weighted by mass |

1956 | RDF145m | Radial Distribution Function – 145 / weighted by mass |

1957 | RDF150m | Radial Distribution Function – 150 / weighted by mass |

1958 | RDF155m | Radial Distribution Function – 155 / weighted by mass |

1959 | RDF010v | Radial Distribution Function – 010 / weighted by van der Waals volume |

1960 | RDF015v | Radial Distribution Function – 015 / weighted by van der Waals volume |

1961 | RDF020v | Radial Distribution Function – 020 / weighted by van der Waals volume |

1962 | RDF025v | Radial Distribution Function – 025 / weighted by van der Waals volume |

1963 | RDF030v | Radial Distribution Function – 030 / weighted by van der Waals volume |

1964 | RDF035v | Radial Distribution Function – 035 / weighted by van der Waals volume |

1965 | RDF040v | Radial Distribution Function – 040 / weighted by van der Waals volume |

1966 | RDF045v | Radial Distribution Function – 045 / weighted by van der Waals volume |

1967 | RDF050v | Radial Distribution Function – 050 / weighted by van der Waals volume |

1968 | RDF055v | Radial Distribution Function – 055 / weighted by van der Waals volume |

1969 | RDF060v | Radial Distribution Function – 060 / weighted by van der Waals volume |

1970 | RDF065v | Radial Distribution Function – 065 / weighted by van der Waals volume |

1971 | RDF070v | Radial Distribution Function – 070 / weighted by van der Waals volume |

1972 | RDF075v | Radial Distribution Function – 075 / weighted by van der Waals volume |

1973 | RDF080v | Radial Distribution Function – 080 / weighted by van der Waals volume |

1974 | RDF085v | Radial Distribution Function – 085 / weighted by van der Waals volume |

1975 | RDF090v | Radial Distribution Function – 090 / weighted by van der Waals volume |

1976 | RDF095v | Radial Distribution Function – 095 / weighted by van der Waals volume |

1977 | RDF100v | Radial Distribution Function – 100 / weighted by van der Waals volume |

1978 | RDF105v | Radial Distribution Function – 105 / weighted by van der Waals volume |

1979 | RDF110v | Radial Distribution Function – 110 / weighted by van der Waals volume |

1980 | RDF115v | Radial Distribution Function – 115 / weighted by van der Waals volume |

1981 | RDF120v | Radial Distribution Function – 120 / weighted by van der Waals volume |

1982 | RDF125v | Radial Distribution Function – 125 / weighted by van der Waals volume |

1983 | RDF130v | Radial Distribution Function – 130 / weighted by van der Waals volume |

1984 | RDF135v | Radial Distribution Function – 135 / weighted by van der Waals volume |

1985 | RDF140v | Radial Distribution Function – 140 / weighted by van der Waals volume |

1986 | RDF145v | Radial Distribution Function – 145 / weighted by van der Waals volume |

1987 | RDF150v | Radial Distribution Function – 150 / weighted by van der Waals volume |

1988 | RDF155v | Radial Distribution Function – 155 / weighted by van der Waals volume |

1989 | RDF010e | Radial Distribution Function – 010 / weighted by Sanderson electronegativity |

1990 | RDF015e | Radial Distribution Function – 015 / weighted by Sanderson electronegativity |

1991 | RDF020e | Radial Distribution Function – 020 / weighted by Sanderson electronegativity |

1992 | RDF025e | Radial Distribution Function – 025 / weighted by Sanderson electronegativity |

1993 | RDF030e | Radial Distribution Function – 030 / weighted by Sanderson electronegativity |

1994 | RDF035e | Radial Distribution Function – 035 / weighted by Sanderson electronegativity |

1995 | RDF040e | Radial Distribution Function – 040 / weighted by Sanderson electronegativity |

1996 | RDF045e | Radial Distribution Function – 045 / weighted by Sanderson electronegativity |

1997 | RDF050e | Radial Distribution Function – 050 / weighted by Sanderson electronegativity |

1998 | RDF055e | Radial Distribution Function – 055 / weighted by Sanderson electronegativity |

1999 | RDF060e | Radial Distribution Function – 060 / weighted by Sanderson electronegativity |

2000 | RDF065e | Radial Distribution Function – 065 / weighted by Sanderson electronegativity |

2001 | RDF070e | Radial Distribution Function – 070 / weighted by Sanderson electronegativity |

2002 | RDF075e | Radial Distribution Function – 075 / weighted by Sanderson electronegativity |

2003 | RDF080e | Radial Distribution Function – 080 / weighted by Sanderson electronegativity |

2004 | RDF085e | Radial Distribution Function – 085 / weighted by Sanderson electronegativity |

2005 | RDF090e | Radial Distribution Function – 090 / weighted by Sanderson electronegativity |

2006 | RDF095e | Radial Distribution Function – 095 / weighted by Sanderson electronegativity |

2007 | RDF100e | Radial Distribution Function – 100 / weighted by Sanderson electronegativity |

2008 | RDF105e | Radial Distribution Function – 105 / weighted by Sanderson electronegativity |

2009 | RDF110e | Radial Distribution Function – 110 / weighted by Sanderson electronegativity |

2010 | RDF115e | Radial Distribution Function – 115 / weighted by Sanderson electronegativity |

2011 | RDF120e | Radial Distribution Function – 120 / weighted by Sanderson electronegativity |

2012 | RDF125e | Radial Distribution Function – 125 / weighted by Sanderson electronegativity |

2013 | RDF130e | Radial Distribution Function – 130 / weighted by Sanderson electronegativity |

2014 | RDF135e | Radial Distribution Function – 135 / weighted by Sanderson electronegativity |

2015 | RDF140e | Radial Distribution Function – 140 / weighted by Sanderson electronegativity |

2016 | RDF145e | Radial Distribution Function – 145 / weighted by Sanderson electronegativity |

2017 | RDF150e | Radial Distribution Function – 150 / weighted by Sanderson electronegativity |

2018 | RDF155e | Radial Distribution Function – 155 / weighted by Sanderson electronegativity |

2019 | RDF010p | Radial Distribution Function – 010 / weighted by polarizability |

2020 | RDF015p | Radial Distribution Function – 015 / weighted by polarizability |

2021 | RDF020p | Radial Distribution Function – 020 / weighted by polarizability |

2022 | RDF025p | Radial Distribution Function – 025 / weighted by polarizability |

2023 | RDF030p | Radial Distribution Function – 030 / weighted by polarizability |

2024 | RDF035p | Radial Distribution Function – 035 / weighted by polarizability |

2025 | RDF040p | Radial Distribution Function – 040 / weighted by polarizability |

2026 | RDF045p | Radial Distribution Function – 045 / weighted by polarizability |

2027 | RDF050p | Radial Distribution Function – 050 / weighted by polarizability |

2028 | RDF055p | Radial Distribution Function – 055 / weighted by polarizability |

2029 | RDF060p | Radial Distribution Function – 060 / weighted by polarizability |

2030 | RDF065p | Radial Distribution Function – 065 / weighted by polarizability |

2031 | RDF070p | Radial Distribution Function – 070 / weighted by polarizability |

2032 | RDF075p | Radial Distribution Function – 075 / weighted by polarizability |

2033 | RDF080p | Radial Distribution Function – 080 / weighted by polarizability |

2034 | RDF085p | Radial Distribution Function – 085 / weighted by polarizability |

2035 | RDF090p | Radial Distribution Function – 090 / weighted by polarizability |

2036 | RDF095p | Radial Distribution Function – 095 / weighted by polarizability |

2037 | RDF100p | Radial Distribution Function – 100 / weighted by polarizability |

2038 | RDF105p | Radial Distribution Function – 105 / weighted by polarizability |

2039 | RDF110p | Radial Distribution Function – 110 / weighted by polarizability |

2040 | RDF115p | Radial Distribution Function – 115 / weighted by polarizability |

2041 | RDF120p | Radial Distribution Function – 120 / weighted by polarizability |

2042 | RDF125p | Radial Distribution Function – 125 / weighted by polarizability |

2043 | RDF130p | Radial Distribution Function – 130 / weighted by polarizability |

2044 | RDF135p | Radial Distribution Function – 135 / weighted by polarizability |

2045 | RDF140p | Radial Distribution Function – 140 / weighted by polarizability |

2046 | RDF145p | Radial Distribution Function – 145 / weighted by polarizability |

2047 | RDF150p | Radial Distribution Function – 150 / weighted by polarizability |

2048 | RDF155p | Radial Distribution Function – 155 / weighted by polarizability |

2049 | RDF010i | Radial Distribution Function – 010 / weighted by ionization potential |

2050 | RDF015i | Radial Distribution Function – 015 / weighted by ionization potential |

2051 | RDF020i | Radial Distribution Function – 020 / weighted by ionization potential |

2052 | RDF025i | Radial Distribution Function – 025 / weighted by ionization potential |

2053 | RDF030i | Radial Distribution Function – 030 / weighted by ionization potential |

2054 | RDF035i | Radial Distribution Function – 035 / weighted by ionization potential |

2055 | RDF040i | Radial Distribution Function – 040 / weighted by ionization potential |

2056 | RDF045i | Radial Distribution Function – 045 / weighted by ionization potential |

2057 | RDF050i | Radial Distribution Function – 050 / weighted by ionization potential |

2058 | RDF055i | Radial Distribution Function – 055 / weighted by ionization potential |

2059 | RDF060i | Radial Distribution Function – 060 / weighted by ionization potential |

2060 | RDF065i | Radial Distribution Function – 065 / weighted by ionization potential |

2061 | RDF070i | Radial Distribution Function – 070 / weighted by ionization potential |

2062 | RDF075i | Radial Distribution Function – 075 / weighted by ionization potential |

2063 | RDF080i | Radial Distribution Function – 080 / weighted by ionization potential |

2064 | RDF085i | Radial Distribution Function – 085 / weighted by ionization potential |

2065 | RDF090i | Radial Distribution Function – 090 / weighted by ionization potential |

2066 | RDF095i | Radial Distribution Function – 095 / weighted by ionization potential |

2067 | RDF100i | Radial Distribution Function – 100 / weighted by ionization potential |

2068 | RDF105i | Radial Distribution Function – 105 / weighted by ionization potential |

2069 | RDF110i | Radial Distribution Function – 110 / weighted by ionization potential |

2070 | RDF115i | Radial Distribution Function – 115 / weighted by ionization potential |

2071 | RDF120i | Radial Distribution Function – 120 / weighted by ionization potential |

2072 | RDF125i | Radial Distribution Function – 125 / weighted by ionization potential |

2073 | RDF130i | Radial Distribution Function – 130 / weighted by ionization potential |

2074 | RDF135i | Radial Distribution Function – 135 / weighted by ionization potential |

2075 | RDF140i | Radial Distribution Function – 140 / weighted by ionization potential |

2076 | RDF145i | Radial Distribution Function – 145 / weighted by ionization potential |

2077 | RDF150i | Radial Distribution Function – 150 / weighted by ionization potential |

2078 | RDF155i | Radial Distribution Function – 155 / weighted by ionization potential |

2079 | RDF010s | Radial Distribution Function – 010 / weighted by I-state |

2080 | RDF015s | Radial Distribution Function – 015 / weighted by I-state |

2081 | RDF020s | Radial Distribution Function – 020 / weighted by I-state |

2082 | RDF025s | Radial Distribution Function – 025 / weighted by I-state |

2083 | RDF030s | Radial Distribution Function – 030 / weighted by I-state |

2084 | RDF035s | Radial Distribution Function – 035 / weighted by I-state |

2085 | RDF040s | Radial Distribution Function – 040 / weighted by I-state |

2086 | RDF045s | Radial Distribution Function – 045 / weighted by I-state |

2087 | RDF050s | Radial Distribution Function – 050 / weighted by I-state |

2088 | RDF055s | Radial Distribution Function – 055 / weighted by I-state |

2089 | RDF060s | Radial Distribution Function – 060 / weighted by I-state |

2090 | RDF065s | Radial Distribution Function – 065 / weighted by I-state |

2091 | RDF070s | Radial Distribution Function – 070 / weighted by I-state |

2092 | RDF075s | Radial Distribution Function – 075 / weighted by I-state |

2093 | RDF080s | Radial Distribution Function – 080 / weighted by I-state |

2094 | RDF085s | Radial Distribution Function – 085 / weighted by I-state |

2095 | RDF090s | Radial Distribution Function – 090 / weighted by I-state |

2096 | RDF095s | Radial Distribution Function – 095 / weighted by I-state |

2097 | RDF100s | Radial Distribution Function – 100 / weighted by I-state |

2098 | RDF105s | Radial Distribution Function – 105 / weighted by I-state |

2099 | RDF110s | Radial Distribution Function – 110 / weighted by I-state |

2100 | RDF115s | Radial Distribution Function – 115 / weighted by I-state |

2101 | RDF120s | Radial Distribution Function – 120 / weighted by I-state |

2102 | RDF125s | Radial Distribution Function – 125 / weighted by I-state |

2103 | RDF130s | Radial Distribution Function – 130 / weighted by I-state |

2104 | RDF135s | Radial Distribution Function – 135 / weighted by I-state |

2105 | RDF140s | Radial Distribution Function – 140 / weighted by I-state |

2106 | RDF145s | Radial Distribution Function – 145 / weighted by I-state |

2107 | RDF150s | Radial Distribution Function – 150 / weighted by I-state |

2108 | RDF155s | Radial Distribution Function – 155 / weighted by I-state |

## 17. 3D-MoRSE descriptors

No. | Name | Description |
---|---|---|

2109 | Mor01u | signal 01 / unweighted |

2110 | Mor02u | signal 02 / unweighted |

2111 | Mor03u | signal 03 / unweighted |

2112 | Mor04u | signal 04 / unweighted |

2113 | Mor05u | signal 05 / unweighted |

2114 | Mor06u | signal 06 / unweighted |

2115 | Mor07u | signal 07 / unweighted |

2116 | Mor08u | signal 08 / unweighted |

2117 | Mor09u | signal 09 / unweighted |

2118 | Mor10u | signal 10 / unweighted |

2119 | Mor11u | signal 11 / unweighted |

2120 | Mor12u | signal 12 / unweighted |

2121 | Mor13u | signal 13 / unweighted |

2122 | Mor14u | signal 14 / unweighted |

2123 | Mor15u | signal 15 / unweighted |

2124 | Mor16u | signal 16 / unweighted |

2125 | Mor17u | signal 17 / unweighted |

2126 | Mor18u | signal 18 / unweighted |

2127 | Mor19u | signal 19 / unweighted |

2128 | Mor20u | signal 20 / unweighted |

2129 | Mor21u | signal 21 / unweighted |

2130 | Mor22u | signal 22 / unweighted |

2131 | Mor23u | signal 23 / unweighted |

2132 | Mor24u | signal 24 / unweighted |

2133 | Mor25u | signal 25 / unweighted |

2134 | Mor26u | signal 26 / unweighted |

2135 | Mor27u | signal 27 / unweighted |

2136 | Mor28u | signal 28 / unweighted |

2137 | Mor29u | signal 29 / unweighted |

2138 | Mor30u | signal 30 / unweighted |

2139 | Mor31u | signal 31 / unweighted |

2140 | Mor32u | signal 32 / unweighted |

2141 | Mor01m | signal 01 / weighted by mass |

2142 | Mor02m | signal 02 / weighted by mass |

2143 | Mor03m | signal 03 / weighted by mass |

2144 | Mor04m | signal 04 / weighted by mass |

2145 | Mor05m | signal 05 / weighted by mass |

2146 | Mor06m | signal 06 / weighted by mass |

2147 | Mor07m | signal 07 / weighted by mass |

2148 | Mor08m | signal 08 / weighted by mass |

2149 | Mor09m | signal 09 / weighted by mass |

2150 | Mor10m | signal 10 / weighted by mass |

2151 | Mor11m | signal 11 / weighted by mass |

2152 | Mor12m | signal 12 / weighted by mass |

2153 | Mor13m | signal 13 / weighted by mass |

2154 | Mor14m | signal 14 / weighted by mass |

2155 | Mor15m | signal 15 / weighted by mass |

2156 | Mor16m | signal 16 / weighted by mass |

2157 | Mor17m | signal 17 / weighted by mass |

2158 | Mor18m | signal 18 / weighted by mass |

2159 | Mor19m | signal 19 / weighted by mass |

2160 | Mor20m | signal 20 / weighted by mass |

2161 | Mor21m | signal 21 / weighted by mass |

2162 | Mor22m | signal 22 / weighted by mass |

2163 | Mor23m | signal 23 / weighted by mass |

2164 | Mor24m | signal 24 / weighted by mass |

2165 | Mor25m | signal 25 / weighted by mass |

2166 | Mor26m | signal 26 / weighted by mass |

2167 | Mor27m | signal 27 / weighted by mass |

2168 | Mor28m | signal 28 / weighted by mass |

2169 | Mor29m | signal 29 / weighted by mass |

2170 | Mor30m | signal 30 / weighted by mass |

2171 | Mor31m | signal 31 / weighted by mass |

2172 | Mor32m | signal 32 / weighted by mass |

2173 | Mor01v | signal 01 / weighted by van der Waals volume |

2174 | Mor02v | signal 02 / weighted by van der Waals volume |

2175 | Mor03v | signal 03 / weighted by van der Waals volume |

2176 | Mor04v | signal 04 / weighted by van der Waals volume |

2177 | Mor05v | signal 05 / weighted by van der Waals volume |

2178 | Mor06v | signal 06 / weighted by van der Waals volume |

2179 | Mor07v | signal 07 / weighted by van der Waals volume |

2180 | Mor08v | signal 08 / weighted by van der Waals volume |

2181 | Mor09v | signal 09 / weighted by van der Waals volume |

2182 | Mor10v | signal 10 / weighted by van der Waals volume |

2183 | Mor11v | signal 11 / weighted by van der Waals volume |

2184 | Mor12v | signal 12 / weighted by van der Waals volume |

2185 | Mor13v | signal 13 / weighted by van der Waals volume |

2186 | Mor14v | signal 14 / weighted by van der Waals volume |

2187 | Mor15v | signal 15 / weighted by van der Waals volume |

2188 | Mor16v | signal 16 / weighted by van der Waals volume |

2189 | Mor17v | signal 17 / weighted by van der Waals volume |

2190 | Mor18v | signal 18 / weighted by van der Waals volume |

2191 | Mor19v | signal 19 / weighted by van der Waals volume |

2192 | Mor20v | signal 20 / weighted by van der Waals volume |

2193 | Mor21v | signal 21 / weighted by van der Waals volume |

2194 | Mor22v | signal 22 / weighted by van der Waals volume |

2195 | Mor23v | signal 23 / weighted by van der Waals volume |

2196 | Mor24v | signal 24 / weighted by van der Waals volume |

2197 | Mor25v | signal 25 / weighted by van der Waals volume |

2198 | Mor26v | signal 26 / weighted by van der Waals volume |

2199 | Mor27v | signal 27 / weighted by van der Waals volume |

2200 | Mor28v | signal 28 / weighted by van der Waals volume |

2201 | Mor29v | signal 29 / weighted by van der Waals volume |

2202 | Mor30v | signal 30 / weighted by van der Waals volume |

2203 | Mor31v | signal 31 / weighted by van der Waals volume |

2204 | Mor32v | signal 32 / weighted by van der Waals volume |

2205 | Mor01e | signal 01 / weighted by Sanderson electronegativity |

2206 | Mor02e | signal 02 / weighted by Sanderson electronegativity |

2207 | Mor03e | signal 03 / weighted by Sanderson electronegativity |

2208 | Mor04e | signal 04 / weighted by Sanderson electronegativity |

2209 | Mor05e | signal 05 / weighted by Sanderson electronegativity |

2210 | Mor06e | signal 06 / weighted by Sanderson electronegativity |

2211 | Mor07e | signal 07 / weighted by Sanderson electronegativity |

2212 | Mor08e | signal 08 / weighted by Sanderson electronegativity |

2213 | Mor09e | signal 09 / weighted by Sanderson electronegativity |

2214 | Mor10e | signal 10 / weighted by Sanderson electronegativity |

2215 | Mor11e | signal 11 / weighted by Sanderson electronegativity |

2216 | Mor12e | signal 12 / weighted by Sanderson electronegativity |

2217 | Mor13e | signal 13 / weighted by Sanderson electronegativity |

2218 | Mor14e | signal 14 / weighted by Sanderson electronegativity |

2219 | Mor15e | signal 15 / weighted by Sanderson electronegativity |

2220 | Mor16e | signal 16 / weighted by Sanderson electronegativity |

2221 | Mor17e | signal 17 / weighted by Sanderson electronegativity |

2222 | Mor18e | signal 18 / weighted by Sanderson electronegativity |

2223 | Mor19e | signal 19 / weighted by Sanderson electronegativity |

2224 | Mor20e | signal 20 / weighted by Sanderson electronegativity |

2225 | Mor21e | signal 21 / weighted by Sanderson electronegativity |

2226 | Mor22e | signal 22 / weighted by Sanderson electronegativity |

2227 | Mor23e | signal 23 / weighted by Sanderson electronegativity |

2228 | Mor24e | signal 24 / weighted by Sanderson electronegativity |

2229 | Mor25e | signal 25 / weighted by Sanderson electronegativity |

2230 | Mor26e | signal 26 / weighted by Sanderson electronegativity |

2231 | Mor27e | signal 27 / weighted by Sanderson electronegativity |

2232 | Mor28e | signal 28 / weighted by Sanderson electronegativity |

2233 | Mor29e | signal 29 / weighted by Sanderson electronegativity |

2234 | Mor30e | signal 30 / weighted by Sanderson electronegativity |

2235 | Mor31e | signal 31 / weighted by Sanderson electronegativity |

2236 | Mor32e | signal 32 / weighted by Sanderson electronegativity |

2237 | Mor01p | signal 01 / weighted by polarizability |

2238 | Mor02p | signal 02 / weighted by polarizability |

2239 | Mor03p | signal 03 / weighted by polarizability |

2240 | Mor04p | signal 04 / weighted by polarizability |

2241 | Mor05p | signal 05 / weighted by polarizability |

2242 | Mor06p | signal 06 / weighted by polarizability |

2243 | Mor07p | signal 07 / weighted by polarizability |

2244 | Mor08p | signal 08 / weighted by polarizability |

2245 | Mor09p | signal 09 / weighted by polarizability |

2246 | Mor10p | signal 10 / weighted by polarizability |

2247 | Mor11p | signal 11 / weighted by polarizability |

2248 | Mor12p | signal 12 / weighted by polarizability |

2249 | Mor13p | signal 13 / weighted by polarizability |

2250 | Mor14p | signal 14 / weighted by polarizability |

2251 | Mor15p | signal 15 / weighted by polarizability |

2252 | Mor16p | signal 16 / weighted by polarizability |

2253 | Mor17p | signal 17 / weighted by polarizability |

2254 | Mor18p | signal 18 / weighted by polarizability |

2255 | Mor19p | signal 19 / weighted by polarizability |

2256 | Mor20p | signal 20 / weighted by polarizability |

2257 | Mor21p | signal 21 / weighted by polarizability |

2258 | Mor22p | signal 22 / weighted by polarizability |

2259 | Mor23p | signal 23 / weighted by polarizability |

2260 | Mor24p | signal 24 / weighted by polarizability |

2261 | Mor25p | signal 25 / weighted by polarizability |

2262 | Mor26p | signal 26 / weighted by polarizability |

2263 | Mor27p | signal 27 / weighted by polarizability |

2264 | Mor28p | signal 28 / weighted by polarizability |

2265 | Mor29p | signal 29 / weighted by polarizability |

2266 | Mor30p | signal 30 / weighted by polarizability |

2267 | Mor31p | signal 31 / weighted by polarizability |

2268 | Mor32p | signal 32 / weighted by polarizability |

2269 | Mor01i | signal 01 / weighted by ionization potential |

2270 | Mor02i | signal 02 / weighted by ionization potential |

2271 | Mor03i | signal 03 / weighted by ionization potential |

2272 | Mor04i | signal 04 / weighted by ionization potential |

2273 | Mor05i | signal 05 / weighted by ionization potential |

2274 | Mor06i | signal 06 / weighted by ionization potential |

2275 | Mor07i | signal 07 / weighted by ionization potential |

2276 | Mor08i | signal 08 / weighted by ionization potential |

2277 | Mor09i | signal 09 / weighted by ionization potential |

2278 | Mor10i | signal 10 / weighted by ionization potential |

2279 | Mor11i | signal 11 / weighted by ionization potential |

2280 | Mor12i | signal 12 / weighted by ionization potential |

2281 | Mor13i | signal 13 / weighted by ionization potential |

2282 | Mor14i | signal 14 / weighted by ionization potential |

2283 | Mor15i | signal 15 / weighted by ionization potential |

2284 | Mor16i | signal 16 / weighted by ionization potential |

2285 | Mor17i | signal 17 / weighted by ionization potential |

2286 | Mor18i | signal 18 / weighted by ionization potential |

2287 | Mor19i | signal 19 / weighted by ionization potential |

2288 | Mor20i | signal 20 / weighted by ionization potential |

2289 | Mor21i | signal 21 / weighted by ionization potential |

2290 | Mor22i | signal 22 / weighted by ionization potential |

2291 | Mor23i | signal 23 / weighted by ionization potential |

2292 | Mor24i | signal 24 / weighted by ionization potential |

2293 | Mor25i | signal 25 / weighted by ionization potential |

2294 | Mor26i | signal 26 / weighted by ionization potential |

2295 | Mor27i | signal 27 / weighted by ionization potential |

2296 | Mor28i | signal 28 / weighted by ionization potential |

2297 | Mor29i | signal 29 / weighted by ionization potential |

2298 | Mor30i | signal 30 / weighted by ionization potential |

2299 | Mor31i | signal 31 / weighted by ionization potential |

2300 | Mor32i | signal 32 / weighted by ionization potential |

2301 | Mor01s | signal 01 / weighted by I-state |

2302 | Mor02s | signal 02 / weighted by I-state |

2303 | Mor03s | signal 03 / weighted by I-state |

2304 | Mor04s | signal 04 / weighted by I-state |

2305 | Mor05s | signal 05 / weighted by I-state |

2306 | Mor06s | signal 06 / weighted by I-state |

2307 | Mor07s | signal 07 / weighted by I-state |

2308 | Mor08s | signal 08 / weighted by I-state |

2309 | Mor09s | signal 09 / weighted by I-state |

2310 | Mor10s | signal 10 / weighted by I-state |

2311 | Mor11s | signal 11 / weighted by I-state |

2312 | Mor12s | signal 12 / weighted by I-state |

2313 | Mor13s | signal 13 / weighted by I-state |

2314 | Mor14s | signal 14 / weighted by I-state |

2315 | Mor15s | signal 15 / weighted by I-state |

2316 | Mor16s | signal 16 / weighted by I-state |

2317 | Mor17s | signal 17 / weighted by I-state |

2318 | Mor18s | signal 18 / weighted by I-state |

2319 | Mor19s | signal 19 / weighted by I-state |

2320 | Mor20s | signal 20 / weighted by I-state |

2321 | Mor21s | signal 21 / weighted by I-state |

2322 | Mor22s | signal 22 / weighted by I-state |

2323 | Mor23s | signal 23 / weighted by I-state |

2324 | Mor24s | signal 24 / weighted by I-state |

2325 | Mor25s | signal 25 / weighted by I-state |

2326 | Mor26s | signal 26 / weighted by I-state |

2327 | Mor27s | signal 27 / weighted by I-state |

2328 | Mor28s | signal 28 / weighted by I-state |

2329 | Mor29s | signal 29 / weighted by I-state |

2330 | Mor30s | signal 30 / weighted by I-state |

2331 | Mor31s | signal 31 / weighted by I-state |

2332 | Mor32s | signal 32 / weighted by I-state |

## 18. WHIM descriptors

No. | Name | Description |
---|---|---|

2333 | L1u | 1st component size directional WHIM index / unweighted |

2334 | L2u | 2nd component size directional WHIM index / unweighted |

2335 | L3u | 3rd component size directional WHIM index / unweighted |

2336 | P1u | 1st component shape directional WHIM index / unweighted |

2337 | P2u | 2nd component shape directional WHIM index / unweighted |

2338 | G1u | 1st component symmetry directional WHIM index / unweighted |

2339 | G2u | 2nd component symmetry directional WHIM index / unweighted |

2340 | G3u | 3rd component symmetry directional WHIM index / unweighted |

2341 | E1u | 1st component accessibility directional WHIM index / unweighted |

2342 | E2u | 2nd component accessibility directional WHIM index / unweighted |

2343 | E3u | 3rd component accessibility directional WHIM index / unweighted |

2344 | L1m | 1st component size directional WHIM index / weighted by mass |

2345 | L2m | 2nd component size directional WHIM index / weighted by mass |

2346 | L3m | 3rd component size directional WHIM index / weighted by mass |

2347 | P1m | 1st component shape directional WHIM index / weighted by mass |

2348 | P2m | 2nd component shape directional WHIM index / weighted by mass |

2349 | G1m | 1st component symmetry directional WHIM index / weighted by mass |

2350 | G2m | 2nd component symmetry directional WHIM index / weighted by mass |

2351 | G3m | 3rd component symmetry directional WHIM index / weighted by mass |

2352 | E1m | 1st component accessibility directional WHIM index / weighted by mass |

2353 | E2m | 2nd component accessibility directional WHIM index / weighted by mass |

2354 | E3m | 3rd component accessibility directional WHIM index / weighted by mass |

2355 | L1v | 1st component size directional WHIM index / weighted by van der Waals volume |

2356 | L2v | 2nd component size directional WHIM index / weighted by van der Waals volume |

2357 | L3v | 3rd component size directional WHIM index / weighted by van der Waals volume |

2358 | P1v | 1st component shape directional WHIM index / weighted by van der Waals volume |

2359 | P2v | 2nd component shape directional WHIM index / weighted by van der Waals volume |

2360 | G1v | 1st component symmetry directional WHIM index / weighted by van der Waals volume |

2361 | G2v | 2nd component symmetry directional WHIM index / weighted by van der Waals volume |

2362 | G3v | 3rd component symmetry directional WHIM index / weighted by van der Waals volume |

2363 | E1v | 1st component accessibility directional WHIM index / weighted by van der Waals volume |

2364 | E2v | 2nd component accessibility directional WHIM index / weighted by van der Waals volume |

2365 | E3v | 3rd component accessibility directional WHIM index / weighted by van der Waals volume |

2366 | L1e | 1st component size directional WHIM index / weighted by Sanderson electronegativity |

2367 | L2e | 2nd component size directional WHIM index / weighted by Sanderson electronegativity |

2368 | L3e | 3rd component size directional WHIM index / weighted by Sanderson electronegativity |

2369 | P1e | 1st component shape directional WHIM index / weighted by Sanderson electronegativity |

2370 | P2e | 2nd component shape directional WHIM index / weighted by Sanderson electronegativity |

2371 | G1e | 1st component symmetry directional WHIM index / weighted by Sanderson electronegativity |

2372 | G2e | 2nd component symmetry directional WHIM index / weighted by Sanderson electronegativity |

2373 | G3e | 3rd component symmetry directional WHIM index / weighted by Sanderson electronegativity |

2374 | E1e | 1st component accessibility directional WHIM index / weighted by Sanderson electronegativity |

2375 | E2e | 2nd component accessibility directional WHIM index / weighted by Sanderson electronegativity |

2376 | E3e | 3rd component accessibility directional WHIM index / weighted by Sanderson electronegativity |

2377 | L1p | 1st component size directional WHIM index / weighted by polarizability |

2378 | L2p | 2nd component size directional WHIM index / weighted by polarizability |

2379 | L3p | 3rd component size directional WHIM index / weighted by polarizability |

2380 | P1p | 1st component shape directional WHIM index / weighted by polarizability |

2381 | P2p | 2nd component shape directional WHIM index / weighted by polarizability |

2382 | G1p | 1st component symmetry directional WHIM index / weighted by polarizability |

2383 | G2p | 2nd component symmetry directional WHIM index / weighted by polarizability |

2384 | G3p | 3rd component symmetry directional WHIM index / weighted by polarizability |

2385 | E1p | 1st component accessibility directional WHIM index / weighted by polarizability |

2386 | E2p | 2nd component accessibility directional WHIM index / weighted by polarizability |

2387 | E3p | 3rd component accessibility directional WHIM index / weighted by polarizability |

2388 | L1i | 1st component size directional WHIM index / weighted by ionization potential |

2389 | L2i | 2nd component size directional WHIM index / weighted by ionization potential |

2390 | L3i | 3rd component size directional WHIM index / weighted by ionization potential |

2391 | P1i | 1st component shape directional WHIM index / weighted by ionization potential |

2392 | P2i | 2nd component shape directional WHIM index / weighted by ionization potential |

2393 | G1i | 1st component symmetry directional WHIM index / weighted by ionization potential |

2394 | G2i | 2nd component symmetry directional WHIM index / weighted by ionization potential |

2395 | G3i | 3rd component symmetry directional WHIM index / weighted by ionization potential |

2396 | E1i | 1st component accessibility directional WHIM index / weighted by ionization potential |

2397 | E2i | 2nd component accessibility directional WHIM index / weighted by ionization potential |

2398 | E3i | 3rd component accessibility directional WHIM index / weighted by ionization potential |

2399 | L1s | 1st component size directional WHIM index / weighted by I-state |

2400 | L2s | 2nd component size directional WHIM index / weighted by I-state |

2401 | L3s | 3rd component size directional WHIM index / weighted by I-state |

2402 | P1s | 1st component shape directional WHIM index / weighted by I-state |

2403 | P2s | 2nd component shape directional WHIM index / weighted by I-state |

2404 | G1s | 1st component symmetry directional WHIM index / weighted by I-state |

2405 | G2s | 2nd component symmetry directional WHIM index / weighted by I-state |

2406 | G3s | 3rd component symmetry directional WHIM index / weighted by I-state |

2407 | E1s | 1st component accessibility directional WHIM index / weighted by I-state |

2408 | E2s | 2nd component accessibility directional WHIM index / weighted by I-state |

2409 | E3s | 3rd component accessibility directional WHIM index / weighted by I-state |

2410 | Tu | T total size index / unweighted |

2411 | Tm | T total size index / weighted by mass |

2412 | Tv | T total size index / weighted by van der Waals volume |

2413 | Te | T total size index / weighted by Sanderson electronegativity |

2414 | Tp | T total size index / weighted by polarizability |

2415 | Ti | T total size index / weighted by ionization potential |

2416 | Ts | T total size index / weighted by I-state |

2417 | Au | A total size index / unweighted |

2418 | Am | A total size index / weighted by mass |

2419 | Av | A total size index / weighted by van der Waals volume |

2420 | Ae | A total size index / weighted by Sanderson electronegativity |

2421 | Ap | A total size index / weighted by polarizability |

2422 | Ai | A total size index / weighted by ionization potential |

2423 | As | A total size index / weighted by I-state |

2424 | Gu | total symmetry index / unweighted |

2425 | Gm | total symmetry index / weighted by mass |

2426 | Ku | K global shape index / unweighted |

2427 | Km | K global shape index / weighted by mass |

2428 | Kv | K global shape index / weighted by van der Waals volume |

2429 | Ke | K global shape index / weighted by Sanderson electronegativity |

2430 | Kp | K global shape index / weighted by polarizability |

2431 | Ki | K global shape index / weighted by ionization potential |

2432 | Ks | K global shape index / weighted by I-state |

2433 | Du | D total accessibility index / unweighted |

2434 | Dm | D total accessibility index / weighted by mass |

2435 | Dv | D total accessibility index / weighted by van der Waals volume |

2436 | De | D total accessibility index / weighted by Sanderson electronegativity |

2437 | Dp | D total accessibility index / weighted by polarizability |

2438 | Di | D total accessibility index / weighted by ionization potential |

2439 | Ds | D total accessibility index / weighted by I-state |

2440 | Vu | V total size index / unweighted |

2441 | Vm | V total size index / weighted by mass |

2442 | Vv | V total size index / weighted by van der Waals volume |

2443 | Ve | V total size index / weighted by Sanderson electronegativity |

2444 | Vp | V total size index / weighted by polarizability |

2445 | Vi | V total size index / weighted by ionization potential |

2446 | Vs | V total size index / weighted by I-state |

## 19. GETAWAY descriptors

No. | Name | Description |
---|---|---|

2447 | ITH | total information content on the leverage equality |

2448 | ISH | standardized information content on the leverage equality |

2449 | HIC | mean information content on the leverage magnitude |

2450 | HGM | geometric mean on the leverage magnitude |

2451 | H0u | H autocorrelation of lag 0 / unweighted |

2452 | H1u | H autocorrelation of lag 1 / unweighted |

2453 | H2u | H autocorrelation of lag 2 / unweighted |

2454 | H3u | H autocorrelation of lag 3 / unweighted |

2455 | H4u | H autocorrelation of lag 4 / unweighted |

2456 | H5u | H autocorrelation of lag 5 / unweighted |

2457 | H6u | H autocorrelation of lag 6 / unweighted |

2458 | H7u | H autocorrelation of lag 7 / unweighted |

2459 | H8u | H autocorrelation of lag 8 / unweighted |

2460 | HTu | H total index / unweighted |

2461 | HATS0u | leverage-weighted autocorrelation of lag 0 / unweighted |

2462 | HATS1u | leverage-weighted autocorrelation of lag 1 / unweighted |

2463 | HATS2u | leverage-weighted autocorrelation of lag 2 / unweighted |

2464 | HATS3u | leverage-weighted autocorrelation of lag 3 / unweighted |

2465 | HATS4u | leverage-weighted autocorrelation of lag 4 / unweighted |

2466 | HATS5u | leverage-weighted autocorrelation of lag 5 / unweighted |

2467 | HATS6u | leverage-weighted autocorrelation of lag 6 / unweighted |

2468 | HATS7u | leverage-weighted autocorrelation of lag 7 / unweighted |

2469 | HATS8u | leverage-weighted autocorrelation of lag 8 / unweighted |

2470 | HATSu | leverage-weighted total index / unweighted |

2471 | H0m | H autocorrelation of lag 0 / weighted by mass |

2472 | H1m | H autocorrelation of lag 1 / weighted by mass |

2473 | H2m | H autocorrelation of lag 2 / weighted by mass |

2474 | H3m | H autocorrelation of lag 3 / weighted by mass |

2475 | H4m | H autocorrelation of lag 4 / weighted by mass |

2476 | H5m | H autocorrelation of lag 5 / weighted by mass |

2477 | H6m | H autocorrelation of lag 6 / weighted by mass |

2478 | H7m | H autocorrelation of lag 7 / weighted by mass |

2479 | H8m | H autocorrelation of lag 8 / weighted by mass |

2480 | HTm | H total index / weighted by mass |

2481 | HATS0m | leverage-weighted autocorrelation of lag 0 / weighted by mass |

2482 | HATS1m | leverage-weighted autocorrelation of lag 1 / weighted by mass |

2483 | HATS2m | leverage-weighted autocorrelation of lag 2 / weighted by mass |

2484 | HATS3m | leverage-weighted autocorrelation of lag 3 / weighted by mass |

2485 | HATS4m | leverage-weighted autocorrelation of lag 4 / weighted by mass |

2486 | HATS5m | leverage-weighted autocorrelation of lag 5 / weighted by mass |

2487 | HATS6m | leverage-weighted autocorrelation of lag 6 / weighted by mass |

2488 | HATS7m | leverage-weighted autocorrelation of lag 7 / weighted by mass |

2489 | HATS8m | leverage-weighted autocorrelation of lag 8 / weighted by mass |

2490 | HATSm | leverage-weighted total index / weighted by mass |

2491 | H0v | H autocorrelation of lag 0 / weighted by van der Waals volume |

2492 | H1v | H autocorrelation of lag 1 / weighted by van der Waals volume |

2493 | H2v | H autocorrelation of lag 2 / weighted by van der Waals volume |

2494 | H3v | H autocorrelation of lag 3 / weighted by van der Waals volume |

2495 | H4v | H autocorrelation of lag 4 / weighted by van der Waals volume |

2496 | H5v | H autocorrelation of lag 5 / weighted by van der Waals volume |

2497 | H6v | H autocorrelation of lag 6 / weighted by van der Waals volume |

2498 | H7v | H autocorrelation of lag 7 / weighted by van der Waals volume |

2499 | H8v | H autocorrelation of lag 8 / weighted by van der Waals volume |

2500 | HTv | H total index / weighted by van der Waals volume |

2501 | HATS0v | leverage-weighted autocorrelation of lag 0 / weighted by van der Waals volume |

2502 | HATS1v | leverage-weighted autocorrelation of lag 1 / weighted by van der Waals volume |

2503 | HATS2v | leverage-weighted autocorrelation of lag 2 / weighted by van der Waals volume |

2504 | HATS3v | leverage-weighted autocorrelation of lag 3 / weighted by van der Waals volume |

2505 | HATS4v | leverage-weighted autocorrelation of lag 4 / weighted by van der Waals volume |

2506 | HATS5v | leverage-weighted autocorrelation of lag 5 / weighted by van der Waals volume |

2507 | HATS6v | leverage-weighted autocorrelation of lag 6 / weighted by van der Waals volume |

2508 | HATS7v | leverage-weighted autocorrelation of lag 7 / weighted by van der Waals volume |

2509 | HATS8v | leverage-weighted autocorrelation of lag 8 / weighted by van der Waals volume |

2510 | HATSv | leverage-weighted total index / weighted by van der Waals volume |

2511 | H0e | H autocorrelation of lag 0 / weighted by Sanderson electronegativity |

2512 | H1e | H autocorrelation of lag 1 / weighted by Sanderson electronegativity |

2513 | H2e | H autocorrelation of lag 2 / weighted by Sanderson electronegativity |

2514 | H3e | H autocorrelation of lag 3 / weighted by Sanderson electronegativity |

2515 | H4e | H autocorrelation of lag 4 / weighted by Sanderson electronegativity |

2516 | H5e | H autocorrelation of lag 5 / weighted by Sanderson electronegativity |

2517 | H6e | H autocorrelation of lag 6 / weighted by Sanderson electronegativity |

2518 | H7e | H autocorrelation of lag 7 / weighted by Sanderson electronegativity |

2519 | H8e | H autocorrelation of lag 8 / weighted by Sanderson electronegativity |

2520 | HTe | H total index / weighted by Sanderson electronegativity |

2521 | HATS0e | leverage-weighted autocorrelation of lag 0 / weighted by Sanderson electronegativity |

2522 | HATS1e | leverage-weighted autocorrelation of lag 1 / weighted by Sanderson electronegativity |

2523 | HATS2e | leverage-weighted autocorrelation of lag 2 / weighted by Sanderson electronegativity |

2524 | HATS3e | leverage-weighted autocorrelation of lag 3 / weighted by Sanderson electronegativity |

2525 | HATS4e | leverage-weighted autocorrelation of lag 4 / weighted by Sanderson electronegativity |

2526 | HATS5e | leverage-weighted autocorrelation of lag 5 / weighted by Sanderson electronegativity |

2527 | HATS6e | leverage-weighted autocorrelation of lag 6 / weighted by Sanderson electronegativity |

2528 | HATS7e | leverage-weighted autocorrelation of lag 7 / weighted by Sanderson electronegativity |

2529 | HATS8e | leverage-weighted autocorrelation of lag 8 / weighted by Sanderson electronegativity |

2530 | HATSe | leverage-weighted total index / weighted by Sanderson electronegativity |

2531 | H0p | H autocorrelation of lag 0 / weighted by polarizability |

2532 | H1p | H autocorrelation of lag 1 / weighted by polarizability |

2533 | H2p | H autocorrelation of lag 2 / weighted by polarizability |

2534 | H3p | H autocorrelation of lag 3 / weighted by polarizability |

2535 | H4p | H autocorrelation of lag 4 / weighted by polarizability |

2536 | H5p | H autocorrelation of lag 5 / weighted by polarizability |

2537 | H6p | H autocorrelation of lag 6 / weighted by polarizability |

2538 | H7p | H autocorrelation of lag 7 / weighted by polarizability |

2539 | H8p | H autocorrelation of lag 8 / weighted by polarizability |

2540 | HTp | H total index / weighted by polarizability |

2541 | HATS0p | leverage-weighted autocorrelation of lag 0 / weighted by polarizability |

2542 | HATS1p | leverage-weighted autocorrelation of lag 1 / weighted by polarizability |

2543 | HATS2p | leverage-weighted autocorrelation of lag 2 / weighted by polarizability |

2544 | HATS3p | leverage-weighted autocorrelation of lag 3 / weighted by polarizability |

2545 | HATS4p | leverage-weighted autocorrelation of lag 4 / weighted by polarizability |

2546 | HATS5p | leverage-weighted autocorrelation of lag 5 / weighted by polarizability |

2547 | HATS6p | leverage-weighted autocorrelation of lag 6 / weighted by polarizability |

2548 | HATS7p | leverage-weighted autocorrelation of lag 7 / weighted by polarizability |

2549 | HATS8p | leverage-weighted autocorrelation of lag 8 / weighted by polarizability |

2550 | HATSp | leverage-weighted total index / weighted by polarizability |

2551 | H0i | H autocorrelation of lag 0 / weighted by ionization potential |

2552 | H1i | H autocorrelation of lag 1 / weighted by ionization potential |

2553 | H2i | H autocorrelation of lag 2 / weighted by ionization potential |

2554 | H3i | H autocorrelation of lag 3 / weighted by ionization potential |

2555 | H4i | H autocorrelation of lag 4 / weighted by ionization potential |

2556 | H5i | H autocorrelation of lag 5 / weighted by ionization potential |

2557 | H6i | H autocorrelation of lag 6 / weighted by ionization potential |

2558 | H7i | H autocorrelation of lag 7 / weighted by ionization potential |

2559 | H8i | H autocorrelation of lag 8 / weighted by ionization potential |

2560 | HTi | H total index / weighted by ionization potential |

2561 | HATS0i | leverage-weighted autocorrelation of lag 0 / weighted by ionization potential |

2562 | HATS1i | leverage-weighted autocorrelation of lag 1 / weighted by ionization potential |

2563 | HATS2i | leverage-weighted autocorrelation of lag 2 / weighted by ionization potential |

2564 | HATS3i | leverage-weighted autocorrelation of lag 3 / weighted by ionization potential |

2565 | HATS4i | leverage-weighted autocorrelation of lag 4 / weighted by ionization potential |

2566 | HATS5i | leverage-weighted autocorrelation of lag 5 / weighted by ionization potential |

2567 | HATS6i | leverage-weighted autocorrelation of lag 6 / weighted by ionization potential |

2568 | HATS7i | leverage-weighted autocorrelation of lag 7 / weighted by ionization potential |

2569 | HATS8i | leverage-weighted autocorrelation of lag 8 / weighted by ionization potential |

2570 | HATSi | leverage-weighted total index / weighted by ionization potential |

2571 | H0s | H autocorrelation of lag 0 / weighted by I-state |

2572 | H1s | H autocorrelation of lag 1 / weighted by I-state |

2573 | H2s | H autocorrelation of lag 2 / weighted by I-state |

2574 | H3s | H autocorrelation of lag 3 / weighted by I-state |

2575 | H4s | H autocorrelation of lag 4 / weighted by I-state |

2576 | H5s | H autocorrelation of lag 5 / weighted by I-state |

2577 | H6s | H autocorrelation of lag 6 / weighted by I-state |

2578 | H7s | H autocorrelation of lag 7 / weighted by I-state |

2579 | H8s | H autocorrelation of lag 8 / weighted by I-state |

2580 | HTs | H total index / weighted by I-state |

2581 | HATS0s | leverage-weighted autocorrelation of lag 0 / weighted by I-state |

2582 | HATS1s | leverage-weighted autocorrelation of lag 1 / weighted by I-state |

2583 | HATS2s | leverage-weighted autocorrelation of lag 2 / weighted by I-state |

2584 | HATS3s | leverage-weighted autocorrelation of lag 3 / weighted by I-state |

2585 | HATS4s | leverage-weighted autocorrelation of lag 4 / weighted by I-state |

2586 | HATS5s | leverage-weighted autocorrelation of lag 5 / weighted by I-state |

2587 | HATS6s | leverage-weighted autocorrelation of lag 6 / weighted by I-state |

2588 | HATS7s | leverage-weighted autocorrelation of lag 7 / weighted by I-state |

2589 | HATS8s | leverage-weighted autocorrelation of lag 8 / weighted by I-state |

2590 | HATSs | leverage-weighted total index / weighted by I-state |

2591 | RCON | Randic-type R matrix connectivity |

2592 | RARS | R matrix average row sum |

2593 | REIG | first eigenvalue of the R matrix |

2594 | R1u | R autocorrelation of lag 1 / unweighted |

2595 | R2u | R autocorrelation of lag 2 / unweighted |

2596 | R3u | R autocorrelation of lag 3 / unweighted |

2597 | R4u | R autocorrelation of lag 4 / unweighted |

2598 | R5u | R autocorrelation of lag 5 / unweighted |

2599 | R6u | R autocorrelation of lag 6 / unweighted |

2600 | R7u | R autocorrelation of lag 7 / unweighted |

2601 | R8u | R autocorrelation of lag 8 / unweighted |

2602 | RTu | R total index / unweighted |

2603 | R1u+ | R maximal autocorrelation of lag 1 / unweighted |

2604 | R2u+ | R maximal autocorrelation of lag 2 / unweighted |

2605 | R3u+ | R maximal autocorrelation of lag 3 / unweighted |

2606 | R4u+ | R maximal autocorrelation of lag 4 / unweighted |

2607 | R5u+ | R maximal autocorrelation of lag 5 / unweighted |

2608 | R6u+ | R maximal autocorrelation of lag 6 / unweighted |

2609 | R7u+ | R maximal autocorrelation of lag 7 / unweighted |

2610 | R8u+ | R maximal autocorrelation of lag 8 / unweighted |

2611 | RTu+ | R maximal index / unweighted |

2612 | R1m | R autocorrelation of lag 1 / weighted by mass |

2613 | R2m | R autocorrelation of lag 2 / weighted by mass |

2614 | R3m | R autocorrelation of lag 3 / weighted by mass |

2615 | R4m | R autocorrelation of lag 4 / weighted by mass |

2616 | R5m | R autocorrelation of lag 5 / weighted by mass |

2617 | R6m | R autocorrelation of lag 6 / weighted by mass |

2618 | R7m | R autocorrelation of lag 7 / weighted by mass |

2619 | R8m | R autocorrelation of lag 8 / weighted by mass |

2620 | RTm | R total index / weighted by mass |

2621 | R1m+ | R maximal autocorrelation of lag 1 / weighted by mass |

2622 | R2m+ | R maximal autocorrelation of lag 2 / weighted by mass |

2623 | R3m+ | R maximal autocorrelation of lag 3 / weighted by mass |

2624 | R4m+ | R maximal autocorrelation of lag 4 / weighted by mass |

2625 | R5m+ | R maximal autocorrelation of lag 5 / weighted by mass |

2626 | R6m+ | R maximal autocorrelation of lag 6 / weighted by mass |

2627 | R7m+ | R maximal autocorrelation of lag 7 / weighted by mass |

2628 | R8m+ | R maximal autocorrelation of lag 8 / weighted by mass |

2629 | RTm+ | R maximal index / weighted by mass |

2630 | R1v | R autocorrelation of lag 1 / weighted by van der Waals volume |

2631 | R2v | R autocorrelation of lag 2 / weighted by van der Waals volume |

2632 | R3v | R autocorrelation of lag 3 / weighted by van der Waals volume |

2633 | R4v | R autocorrelation of lag 4 / weighted by van der Waals volume |

2634 | R5v | R autocorrelation of lag 5 / weighted by van der Waals volume |

2635 | R6v | R autocorrelation of lag 6 / weighted by van der Waals volume |

2636 | R7v | R autocorrelation of lag 7 / weighted by van der Waals volume |

2637 | R8v | R autocorrelation of lag 8 / weighted by van der Waals volume |

2638 | RTv | R total index / weighted by van der Waals volume |

2639 | R1v+ | R maximal autocorrelation of lag 1 / weighted by van der Waals volume |

2640 | R2v+ | R maximal autocorrelation of lag 2 / weighted by van der Waals volume |

2641 | R3v+ | R maximal autocorrelation of lag 3 / weighted by van der Waals volume |

2642 | R4v+ | R maximal autocorrelation of lag 4 / weighted by van der Waals volume |

2643 | R5v+ | R maximal autocorrelation of lag 5 / weighted by van der Waals volume |

2644 | R6v+ | R maximal autocorrelation of lag 6 / weighted by van der Waals volume |

2645 | R7v+ | R maximal autocorrelation of lag 7 / weighted by van der Waals volume |

2646 | R8v+ | R maximal autocorrelation of lag 8 / weighted by van der Waals volume |

2647 | RTv+ | R maximal index / weighted by van der Waals volume |

2648 | R1e | R autocorrelation of lag 1 / weighted by Sanderson electronegativity |

2649 | R2e | R autocorrelation of lag 2 / weighted by Sanderson electronegativity |

2650 | R3e | R autocorrelation of lag 3 / weighted by Sanderson electronegativity |

2651 | R4e | R autocorrelation of lag 4 / weighted by Sanderson electronegativity |

2652 | R5e | R autocorrelation of lag 5 / weighted by Sanderson electronegativity |

2653 | R6e | R autocorrelation of lag 6 / weighted by Sanderson electronegativity |

2654 | R7e | R autocorrelation of lag 7 / weighted by Sanderson electronegativity |

2655 | R8e | R autocorrelation of lag 8 / weighted by Sanderson electronegativity |

2656 | RTe | R total index / weighted by Sanderson electronegativity |

2657 | R1e+ | R maximal autocorrelation of lag 1 / weighted by Sanderson electronegativity |

2658 | R2e+ | R maximal autocorrelation of lag 2 / weighted by Sanderson electronegativity |

2659 | R3e+ | R maximal autocorrelation of lag 3 / weighted by Sanderson electronegativity |

2660 | R4e+ | R maximal autocorrelation of lag 4 / weighted by Sanderson electronegativity |

2661 | R5e+ | R maximal autocorrelation of lag 5 / weighted by Sanderson electronegativity |

2662 | R6e+ | R maximal autocorrelation of lag 6 / weighted by Sanderson electronegativity |

2663 | R7e+ | R maximal autocorrelation of lag 7 / weighted by Sanderson electronegativity |

2664 | R8e+ | R maximal autocorrelation of lag 8 / weighted by Sanderson electronegativity |

2665 | RTe+ | R maximal index / weighted by Sanderson electronegativity |

2666 | R1p | R autocorrelation of lag 1 / weighted by polarizability |

2667 | R2p | R autocorrelation of lag 2 / weighted by polarizability |

2668 | R3p | R autocorrelation of lag 3 / weighted by polarizability |

2669 | R4p | R autocorrelation of lag 4 / weighted by polarizability |

2670 | R5p | R autocorrelation of lag 5 / weighted by polarizability |

2671 | R6p | R autocorrelation of lag 6 / weighted by polarizability |

2672 | R7p | R autocorrelation of lag 7 / weighted by polarizability |

2673 | R8p | R autocorrelation of lag 8 / weighted by polarizability |

2674 | RTp | R total index / weighted by polarizability |

2675 | R1p+ | R maximal autocorrelation of lag 1 / weighted by polarizability |

2676 | R2p+ | R maximal autocorrelation of lag 2 / weighted by polarizability |

2677 | R3p+ | R maximal autocorrelation of lag 3 / weighted by polarizability |

2678 | R4p+ | R maximal autocorrelation of lag 4 / weighted by polarizability |

2679 | R5p+ | R maximal autocorrelation of lag 5 / weighted by polarizability |

2680 | R6p+ | R maximal autocorrelation of lag 6 / weighted by polarizability |

2681 | R7p+ | R maximal autocorrelation of lag 7 / weighted by polarizability |

2682 | R8p+ | R maximal autocorrelation of lag 8 / weighted by polarizability |

2683 | RTp+ | R maximal index / weighted by polarizability |

2684 | R1i | R autocorrelation of lag 1 / weighted by ionization potential |

2685 | R2i | R autocorrelation of lag 2 / weighted by ionization potential |

2686 | R3i | R autocorrelation of lag 3 / weighted by ionization potential |

2687 | R4i | R autocorrelation of lag 4 / weighted by ionization potential |

2688 | R5i | R autocorrelation of lag 5 / weighted by ionization potential |

2689 | R6i | R autocorrelation of lag 6 / weighted by ionization potential |

2690 | R7i | R autocorrelation of lag 7 / weighted by ionization potential |

2691 | R8i | R autocorrelation of lag 8 / weighted by ionization potential |

2692 | RTi | R total index / weighted by ionization potential |

2693 | R1i+ | R maximal autocorrelation of lag 1 / weighted by ionization potential |

2694 | R2i+ | R maximal autocorrelation of lag 2 / weighted by ionization potential |

2695 | R3i+ | R maximal autocorrelation of lag 3 / weighted by ionization potential |

2696 | R4i+ | R maximal autocorrelation of lag 4 / weighted by ionization potential |

2697 | R5i+ | R maximal autocorrelation of lag 5 / weighted by ionization potential |

2698 | R6i+ | R maximal autocorrelation of lag 6 / weighted by ionization potential |

2699 | R7i+ | R maximal autocorrelation of lag 7 / weighted by ionization potential |

2700 | R8i+ | R maximal autocorrelation of lag 8 / weighted by ionization potential |

2701 | RTi+ | R maximal index / weighted by ionization potential |

2702 | R1s | R autocorrelation of lag 1 / weighted by I-state |

2703 | R2s | R autocorrelation of lag 2 / weighted by I-state |

2704 | R3s | R autocorrelation of lag 3 / weighted by I-state |

2705 | R4s | R autocorrelation of lag 4 / weighted by I-state |

2706 | R5s | R autocorrelation of lag 5 / weighted by I-state |

2707 | R6s | R autocorrelation of lag 6 / weighted by I-state |

2708 | R7s | R autocorrelation of lag 7 / weighted by I-state |

2709 | R8s | R autocorrelation of lag 8 / weighted by I-state |

2710 | RTs | R total index / weighted by I-state |

2711 | R1s+ | R maximal autocorrelation of lag 1 / weighted by I-state |

2712 | R2s+ | R maximal autocorrelation of lag 2 / weighted by I-state |

2713 | R3s+ | R maximal autocorrelation of lag 3 / weighted by I-state |

2714 | R4s+ | R maximal autocorrelation of lag 4 / weighted by I-state |

2715 | R5s+ | R maximal autocorrelation of lag 5 / weighted by I-state |

2716 | R6s+ | R maximal autocorrelation of lag 6 / weighted by I-state |

2717 | R7s+ | R maximal autocorrelation of lag 7 / weighted by I-state |

2718 | R8s+ | R maximal autocorrelation of lag 8 / weighted by I-state |

2719 | RTs+ | R maximal index / weighted by I-state |

## 20. Randic molecular profiles

No. | Name | Description |
---|---|---|

2720 | DP01 | molecular profile no. 1 |

2721 | DP02 | molecular profile no. 2 |

2722 | DP03 | molecular profile no. 3 |

2723 | DP04 | molecular profile no. 4 |

2724 | DP05 | molecular profile no. 5 |

2725 | DP06 | molecular profile no. 6 |

2726 | DP07 | molecular profile no. 7 |

2727 | DP08 | molecular profile no. 8 |

2728 | DP09 | molecular profile no. 9 |

2729 | DP10 | molecular profile no. 10 |

2730 | DP11 | molecular profile no. 11 |

2731 | DP12 | molecular profile no. 12 |

2732 | DP13 | molecular profile no. 13 |

2733 | DP14 | molecular profile no. 14 |

2734 | DP15 | molecular profile no. 15 |

2735 | DP16 | molecular profile no. 16 |

2736 | DP17 | molecular profile no. 17 |

2737 | DP18 | molecular profile no. 18 |

2738 | DP19 | molecular profile no. 19 |

2739 | DP20 | molecular profile no. 20 |

2740 | SP01 | shape profile no. 1 |

2741 | SP02 | shape profile no. 2 |

2742 | SP03 | shape profile no. 3 |

2743 | SP04 | shape profile no. 4 |

2744 | SP05 | shape profile no. 5 |

2745 | SP06 | shape profile no. 6 |

2746 | SP07 | shape profile no. 7 |

2747 | SP08 | shape profile no. 8 |

2748 | SP09 | shape profile no. 9 |

2749 | SP10 | shape profile no. 10 |

2750 | SP11 | shape profile no. 11 |

2751 | SP12 | shape profile no. 12 |

2752 | SP13 | shape profile no. 13 |

2753 | SP14 | shape profile no. 14 |

2754 | SP15 | shape profile no. 15 |

2755 | SP16 | shape profile no. 16 |

2756 | SP17 | shape profile no. 17 |

2757 | SP18 | shape profile no. 18 |

2758 | SP19 | shape profile no. 19 |

2759 | SP20 | shape profile no. 20 |

2760 | SHP2 | average shape profile index of order 2 |

## 21. Functional group counts

No. | Name | Description |
---|---|---|

2761 | nCp | number of terminal primary C(sp3) |

2762 | nCs | number of total secondary C(sp3) |

2763 | nCt | number of total tertiary C(sp3) |

2764 | nCq | number of total quaternary C(sp3) |

2765 | nCrs | number of ring secondary C(sp3) |

2766 | nCrt | number of ring tertiary C(sp3) |

2767 | nCrq | number of ring quaternary C(sp3) |

2768 | nCar | number of aromatic C(sp2) |

2769 | nCbH | number of unsubstituted benzene C(sp2) |

2770 | nCb- | number of substituted benzene C(sp2) |

2771 | nCconj | number of non-aromatic conjugated C(sp2) |

2772 | nR=Cp | number of terminal primary C(sp2) |

2773 | nR=Cs | number of aliphatic secondary C(sp2) |

2774 | nR=Ct | number of aliphatic tertiary C(sp2) |

2775 | n=C= | number of allenes groups |

2776 | nR#CH/X | number of terminal C(sp) |

2777 | nR#C- | number of non-terminal C(sp) |

2778 | nROCN | number of cyanates (aliphatic) |

2779 | nArOCN | number of cyanates (aromatic) |

2780 | nRNCO | number of isocyanates (aliphatic) |

2781 | nArNCO | number of isocyanates (aromatic) |

2782 | nRSCN | number of thiocyanates (aliphatic) |

2783 | nArSCN | number of thiocyanates (aromatic) |

2784 | nRNCS | number of isothiocyanates (aliphatic) |

2785 | nArNCS | number of isothiocyanates (aromatic) |

2786 | nRCOOH | number of carboxylic acids (aliphatic) |

2787 | nArCOOH | number of carboxylic acids (aromatic) |

2788 | nRCOOR | number of esters (aliphatic) |

2789 | nArCOOR | number of esters (aromatic) |

2790 | nRCONH2 | number of primary amides (aliphatic) |

2791 | nArCONH2 | number of primary amides (aromatic) |

2792 | nRCONHR | number of secondary amides (aliphatic) |

2793 | nArCONHR | number of secondary amides (aromatic) |

2794 | nRCONR2 | number of tertiary amides (aliphatic) |

2795 | nArCONR2 | number of tertiary amides (aromatic) |

2796 | nROCON | number of (thio-) carbamates (aliphatic) |

2797 | nArOCON | number of (thio-) carbamates (aromatic) |

2798 | nRCOX | number of acyl halogenides (aliphatic) |

2799 | nArCOX | number of acyl halogenides (aromatic) |

2800 | nRCSOH | number of thioacids (aliphatic) |

2801 | nArCSOH | number of thioacids (aromatic) |

2802 | nRCSSH | number of dithioacids (aliphatic) |

2803 | nArCSSH | number of dithioacids (aromatic) |

2804 | nRCOSR | number of thioesters (aliphatic) |

2805 | nArCOSR | number of thioesters (aromatic) |

2806 | nRCSSR | number of dithioesters (aliphatic) |

2807 | nArCSSR | number of dithioesters (aromatic) |

2808 | nRCHO | number of aldehydes (aliphatic) |

2809 | nArCHO | number of aldehydes (aromatic) |

2810 | nRCO | number of ketones (aliphatic) |

2811 | nArCO | number of ketones (aromatic) |

2812 | nCONN | number of urea (-thio) derivatives |

2813 | nC=O(O)2 | number of carbonate (-thio) derivatives |

2814 | nN=C-N< | number of amidine derivatives |

2815 | nC(=N)N2 | number of guanidine derivatives |

2816 | nRC=N | number of imines (aliphatic) |

2817 | nArC=N | number of imines (aromatic) |

2818 | nRCNO | number of oximes (aliphatic) |

2819 | nArCNO | number of oximes (aromatic) |

2820 | nRNH2 | number of primary amines (aliphatic) |

2821 | nArNH2 | number of primary amines (aromatic) |

2822 | nRNHR | number of secondary amines (aliphatic) |

2823 | nArNHR | number of secondary amines (aromatic) |

2824 | nRNR2 | number of tertiary amines (aliphatic) |

2825 | nArNR2 | number of tertiary amines (aromatic) |

2826 | nN-N | number of N hydrazines |

2827 | nN=N | number of N azo-derivatives |

2828 | nRCN | number of nitriles (aliphatic) |

2829 | nArCN | number of nitriles (aromatic) |

2830 | nN+ | number of positively charged N |

2831 | nNq | number of quaternary N |

2832 | nRNHO | number of hydroxylamines (aliphatic) |

2833 | nArNHO | number of hydroxylamines (aromatic) |

2834 | nRNNOx | number of N-nitroso groups (aliphatic) |

2835 | nArNNOx | number of N-nitroso groups (aromatic) |

2836 | nRNO | number of nitroso groups (aliphatic) |

2837 | nArNO | number of nitroso groups (aromatic) |

2838 | nRNO2 | number of nitro groups (aliphatic) |

2839 | nArNO2 | number of nitro groups (aromatic) |

2840 | nN(CO)2 | number of imides (-thio) |

2841 | nC=N-N< | number of hydrazones |

2842 | nROH | number of hydroxyl groups |

2843 | nArOH | number of aromatic hydroxyls |

2844 | nOHp | number of primary alcohols |

2845 | nOHs | number of secondary alcohols |

2846 | nOHt | number of tertiary alcohols |

2847 | nROR | number of ethers (aliphatic) |

2848 | nArOR | number of ethers (aromatic) |

2849 | nROX | number of hypohalogenides (aliphatic) |

2850 | nArOX | number of hypohalogenides (aromatic) |

2851 | nO(C=O)2 | number of anhydrides (-thio) |

2852 | nH2O | number of water molecules |

2853 | nSH | number of thiols |

2854 | nC=S | number of thioketones |

2855 | nRSR | number of sulfides |

2856 | nRSSR | number of disulfides |

2857 | nSO | number of sulfoxides |

2858 | nS(=O)2 | number of sulfones |

2859 | nSOH | number of sulfenic (thio-) acids |

2860 | nSOOH | number of sulfinic (thio-/dithio-) acids |

2861 | nSO2OH | number of sulfonic (thio-/dithio-) acids |

2862 | nSO3OH | number of sulfuric (thio-/dithio-) acids |

2863 | nSO2 | number of sulfites (thio-/dithio-) |

2864 | nSO3 | number of sulfonates (thio-/dithio-) |

2865 | nSO4 | number of sulfates (thio-/dithio-) |

2866 | nSO2N | number of sulfonamides (thio-/dithio-) |

2867 | nPO3 | number of phosphites/thiophosphites |

2868 | nPO4 | number of phosphates/thiophosphates |

2869 | nPR3 | number of phosphanes |

2870 | nP(=O)O2R | number of phosphonates (thio-) |

2871 | nP(=O)R3/nPR5 | number of phosphoranes (thio-) |

2872 | nCH2RX | number of CH2RX |

2873 | nCHR2X | number of CHR2X |

2874 | nCR3X | number of CR3X |

2875 | nR=CHX | number of R=CHX |

2876 | nR=CRX | number of R=CRX |

2877 | nR#CX | number of R#CX |

2878 | nCHRX2 | number of CHRX2 |

2879 | nCR2X2 | number of CR2X2 |

2880 | nR=CX2 | number of R=CX2 |

2881 | nCRX3 | number of CRX3 |

2882 | nArX | number of X on aromatic ring |

2883 | nCXr | number of X on ring C(sp3) |

2884 | nCXr= | number of X on ring C(sp2) |

2885 | nCconjX | number of X on exo-conjugated C |

2886 | nAziridines | number of Aziridines |

2887 | nOxiranes | number of Oxiranes |

2888 | nThiranes | number of Thiranes |

2889 | nAzetidines | number of Azetidines |

2890 | nOxetanes | number of Oxetanes |

2891 | nThioethanes | number of Thioethanes |

2892 | nBeta-Lactams | number of Beta-Lactams |

2893 | nPyrrolidines | number of Pyrrolidines |

2894 | nOxolanes | number of Oxolanes |

2895 | ntH-Thiophenes | number of tetrahydro-thiophenes |

2896 | nPyrroles | number of Pyrroles |

2897 | nPyrazoles | number of Pyrazoles |

2898 | nImidazoles | number of Imidazoles |

2899 | nFuranes | number of Furanes |

2900 | nThiophenes | number of Thiophenes |

2901 | nOxazoles | number of Oxazoles |

2902 | nIsoxazoles | number of Isoxazoles |

2903 | nThiazoles | number of Thiazoles |

2904 | nIsothiazoles | number of Isothiazoles |

2905 | nTriazoles | number of Triazoles |

2906 | nPyridines | number of Pyridines |

2907 | nPyridazines | number of Pyridazines |

2908 | nPyrimidines | number of Pyrimidines |

2909 | nPyrazines | number of Pyrazines |

2910 | n135-Triazines | number of 1-3-5-Triazines |

2911 | n124-Triazines | number of 1-2-4-Triazines |

2912 | nHDon | number of donor atoms for H-bonds (N and O) |

2913 | nHAcc | number of acceptor atoms for H-bonds (N,O,F) |

2914 | nHBonds | number of intramolecular H-bonds (with N,O,F) |

## 22. Atom-centred fragments

No. | Name | Description |
---|---|---|

2915 | C-001 | CH3R / CH4 |

2916 | C-002 | CH2R2 |

2917 | C-003 | CHR3 |

2918 | C-004 | CR4 |

2919 | C-005 | CH3X |

2920 | C-006 | CH2RX |

2921 | C-007 | CH2X2 |

2922 | C-008 | CHR2X |

2923 | C-009 | CHRX2 |

2924 | C-010 | CHX3 |

2925 | C-011 | CR3X |

2926 | C-012 | CR2X2 |

2927 | C-013 | CRX3 |

2928 | C-014 | CX4 |

2929 | C-015 | =CH2 |

2930 | C-016 | =CHR |

2931 | C-017 | =CR2 |

2932 | C-018 | =CHX |

2933 | C-019 | =CRX |

2934 | C-020 | =CX2 |

2935 | C-021 | #CH |

2936 | C-022 | #CR / R=C=R |

2937 | C-023 | #CX |

2938 | C-024 | R–CH–R |

2939 | C-025 | R–CR–R |

2940 | C-026 | R–CX–R |

2941 | C-027 | R–CH–X |

2942 | C-028 | R–CR–X |

2943 | C-029 | R–CX–X |

2944 | C-030 | X–CH–X |

2945 | C-031 | X–CR–X |

2946 | C-032 | X–CX–X |

2947 | C-033 | R–CH..X |

2948 | C-034 | R–CR..X |

2949 | C-035 | R–CX..X |

2950 | C-036 | Al-CH=X |

2951 | C-037 | Ar-CH=X |

2952 | C-038 | Al-C(=X)-Al |

2953 | C-039 | Ar-C(=X)-R |

2954 | C-040 | R-C(=X)-X / R-C#X / X=C=X |

2955 | C-041 | X-C(=X)-X |

2956 | C-042 | X–CH..X |

2957 | C-043 | X–CR..X |

2958 | C-044 | X–CX..X |

2959 | H-046 | H attached to C0(sp3) no X attached to next C |

2960 | H-047 | H attached to C1(sp3)/C0(sp2) |

2961 | H-048 | H attached to C2(sp3)/C1(sp2)/C0(sp) |

2962 | H-049 | H attached to C3(sp3)/C2(sp2)/C3(sp2)/C3(sp) |

2963 | H-050 | H attached to heteroatom |

2964 | H-051 | H attached to alpha-C |

2965 | H-052 | H attached to C0(sp3) with 1X attached to next C |

2966 | H-053 | H attached to C0(sp3) with 2X attached to next C |

2967 | H-054 | H attached to C0(sp3) with 3X attached to next C |

2968 | H-055 | H attached to C0(sp3) with 4X attached to next C |

2969 | O-056 | alcohol |

2970 | O-057 | phenol / enol / carboxyl OH |

2971 | O-058 | =O |

2972 | O-059 | Al-O-Al |

2973 | O-060 | Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X |

2974 | O-061 | O– |

2975 | O-062 | O- (negatively charged) |

2976 | O-063 | R-O-O-R |

2977 | Se-064 | Any-Se-Any |

2978 | Se-065 | =Se |

2979 | N-066 | Al-NH2 |

2980 | N-067 | Al2-NH |

2981 | N-068 | Al3-N |

2982 | N-069 | Ar-NH2 / X-NH2 |

2983 | N-070 | Ar-NH-Al |

2984 | N-071 | Ar-NAl2 |

2985 | N-072 | RCO-N< / >N-X=X |

2986 | N-073 | Ar2NH / Ar3N / Ar2N-Al / R..N..R |

2987 | N-074 | R#N / R=N- |

2988 | N-075 | R–N–R / R–N–X |

2989 | N-076 | Ar-NO2 / R–N(–R)–O / RO-NO |

2990 | N-077 | Al-NO2 |

2991 | N-078 | Ar-N=X / X-N=X |

2992 | N-079 | N+ (positively charged) |

2993 | F-081 | F attached to C1(sp3) |

2994 | F-082 | F attached to C2(sp3) |

2995 | F-083 | F attached to C3(sp3) |

2996 | F-084 | F attached to C1(sp2) |

2997 | F-085 | F attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X |

2998 | Cl-086 | Cl attached to C1(sp3) |

2999 | Cl-087 | Cl attached to C2(sp3) |

3000 | Cl-088 | Cl attached to C3(sp3) |

3001 | Cl-089 | Cl attached to C1(sp2) |

3002 | Cl-090 | Cl attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X |

3003 | Br-091 | Br attached to C1(sp3) |

3004 | Br-092 | Br attached to C2(sp3) |

3005 | Br-093 | Br attached to C3(sp3) |

3006 | Br-094 | Br attached to C1(sp2) |

3007 | Br-095 | Br attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X |

3008 | I-096 | I attached to C1(sp3) |

3009 | I-097 | I attached to C2(sp3) |

3010 | I-098 | I attached to C3(sp3) |

3011 | I-099 | I attached to C1(sp2) |

3012 | I-100 | I attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X |

3013 | F-101 | fluoride ion |

3014 | Cl-102 | chloride ion |

3015 | Br-103 | bromide ion |

3016 | I-104 | iodide ion |

3017 | S-106 | R-SH |

3018 | S-107 | R2S / RS-SR |

3019 | S-108 | R=S |

3020 | S-109 | R-SO-R |

3021 | S-110 | R-SO2-R |

3022 | Si-111 | >Si< |

3023 | B-112 | >B- as in boranes |

3024 | P-115 | P ylids |

3025 | P-116 | R3-P=X |

3026 | P-117 | X3-P=X (phosphate) |

3027 | P-118 | PX3 (phosphite) |

3028 | P-119 | PR3 (phosphine) |

3029 | P-120 | C-P(X)2=X (phosphonate) |

## 23. Atom-type E-state indices

No. | Name | Description |
---|---|---|

3030 | SsCH3 | Sum of sCH3 E-states |

3031 | SdCH2 | Sum of dCH2 E-states |

3032 | SssCH2 | Sum of ssCH2 E-states |

3033 | StCH | Sum of tCH E-states |

3034 | SdsCH | Sum of dsCH E-states |

3035 | SaaCH | Sum of aaCH E-states |

3036 | SsssCH | Sum of sssCH E-states |

3037 | SddC | Sum of ddC E-states |

3038 | StsC | Sum of tsC E-states |

3039 | SdssC | Sum of dssC E-states |

3040 | SaasC | Sum of aasC E-states |

3041 | SaaaC | Sum of aaaC E-states |

3042 | SssssC | Sum of ssssC E-states |

3043 | SsNH2 | Sum of sNH2 E-states |

3044 | SssNH | Sum of ssNH E-states |

3045 | SdNH | Sum of dNH E-states |

3046 | SsssN | Sum of sssN E-states |

3047 | SdsN | Sum of dsN E-states |

3048 | SaaN | Sum of aaN E-states |

3049 | StN | Sum of tN E-states |

3050 | SsNH3+ | Sum of sNH3+ E-states |

3051 | SssNH2+ | Sum of ssNH2+ E-states |

3052 | SdNH2+ | Sum of dNH2+ E-states |

3053 | SsssNH+ | Sum of sssNH+ E-states |

3054 | SssssN+ | Sum of ssssN+ E-states |

3055 | SddsN | Sum of ddsN E-states |

3056 | SaadN | Sum of aadN E-states |

3057 | SaasN | Sum of aasN E-states |

3058 | SaaNH | Sum of aaNH E-states |

3059 | SsOH | Sum of sOH E-states |

3060 | SdO | Sum of dO E-states |

3061 | SssO | Sum of ssO E-states |

3062 | SaaO | Sum of aaO E-states |

3063 | SsPH2 | Sum of sPH2 E-states |

3064 | SssPH | Sum of ssPH E-states |

3065 | SsssP | Sum of sssP E-states |

3066 | SdsssP | Sum of dsssP E-states |

3067 | SddsP | Sum of ddsP E-states |

3068 | SsssssP | Sum of sssssP E-states |

3069 | SsSH | Sum of sSH E-states |

3070 | SdS | Sum of dS E-states |

3071 | SssS | Sum of ssS E-states |

3072 | SaaS | Sum of aaS E-states |

3073 | SdssS | Sum of dssS E-states |

3074 | SddssS | Sum of ddssS E-states |

3075 | SssssssS | Sum of ssssssS E-states |

3076 | SsF | Sum of sF E-states |

3077 | SsCl | Sum of sCl E-states |

3078 | SsBr | Sum of sBr E-states |

3079 | SsI | Sum of sI E-states |

3080 | SsLi | Sum of sLi E-states |

3081 | SssBe | Sum of ssBe E-states |

3082 | SssssBe- | Sum of ssssBe- E-states |

3083 | SsBH2 | Sum of sBH2 E-states |

3084 | SssBH | Sum of ssBH E-states |

3085 | SsssB | Sum of sssB E-states |

3086 | SssssB- | Sum of ssssB- E-states |

3087 | SsGeH3 | Sum of sGeH3 E-states |

3088 | SssGeH2 | Sum of ssGeH2 E-states |

3089 | SsssGeH | Sum of sssGeH E-states |

3090 | SssssGe | Sum of ssssGe E-states |

3091 | SsAsH2 | Sum of sAsH2 E-states |

3092 | SssAsH | Sum of ssAsH E-states |

3093 | SsssAs | Sum of sssAs E-states |

3094 | SsssssAs | Sum of sssssAs E-states |

3095 | SdsssAs | Sum of dsssAs E-states |

3096 | SddsAs | Sum of ddsAs E-states |

3097 | SsSeH | Sum of sSeH E-states |

3098 | SdSe | Sum of dSe E-states |

3099 | SssSe | Sum of ssSe E-states |

3100 | SaaSe | Sum of aaSe E-states |

3101 | SdssSe | Sum of dssSe E-states |

3102 | SssssssSe | Sum of ssssssSe E-states |

3103 | SddssSe | Sum of ddssSe E-states |

3104 | SsSnH3 | Sum of sSnH3 E-states |

3105 | SssSnH2 | Sum of ssSnH2 E-states |

3106 | SsssSnH | Sum of sssSnH E-states |

3107 | SssssSn | Sum of ssssSn E-states |

3108 | SsPbH3 | Sum of sPbH3 E-states |

3109 | SssPbH2 | Sum of ssPbH2 E-states |

3110 | SsssPbH | Sum of sssPbH E-states |

3111 | SssssPb | Sum of ssssPb E-states |

3112 | SsSiH3 | Sum of sSiH3 E-states |

3113 | SssSiH2 | Sum of ssSiH2 E-states |

3114 | SsssSiH | Sum of sssSiH E-states |

3115 | SssssSi | Sum of ssssSi E-states |

3116 | NsCH3 | Number of atoms of type sCH3 |

3117 | NdCH2 | Number of atoms of type dCH2 |

3118 | NssCH2 | Number of atoms of type ssCH2 |

3119 | NtCH | Number of atoms of type tCH |

3120 | NdsCH | Number of atoms of type dsCH |

3121 | NaaCH | Number of atoms of type aaCH |

3122 | NsssCH | Number of atoms of type sssCH |

3123 | NddC | Number of atoms of type ddC |

3124 | NtsC | Number of atoms of type tsC |

3125 | NdssC | Number of atoms of type dssC |

3126 | NaasC | Number of atoms of type aasC |

3127 | NaaaC | Number of atoms of type aaaC |

3128 | NssssC | Number of atoms of type ssssC |

3129 | NsNH2 | Number of atoms of type sNH2 |

3130 | NssNH | Number of atoms of type ssNH |

3131 | NdNH | Number of atoms of type dNH |

3132 | NsssN | Number of atoms of type sssN |

3133 | NdsN | Number of atoms of type dsN |

3134 | NaaN | Number of atoms of type aaN |

3135 | NtN | Number of atoms of type tN |

3136 | NsNH3+ | Number of atoms of type sNH3+ |

3137 | NssNH2+ | Number of atoms of type ssNH2+ |

3138 | NdNH2+ | Number of atoms of type dNH2+ |

3139 | NsssNH+ | Number of atoms of type sssNH+ |

3140 | NssssN+ | Number of atoms of type ssssN+ |

3141 | NddsN | Number of atoms of type ddsN |

3142 | NaadN | Number of atoms of type aadN |

3143 | NaasN | Number of atoms of type aasN |

3144 | NaaNH | Number of atoms of type aaNH |

3145 | NsOH | Number of atoms of type sOH |

3146 | NdO | Number of atoms of type dO |

3147 | NssO | Number of atoms of type ssO |

3148 | NaaO | Number of atoms of type aaO |

3149 | NsPH2 | Number of atoms of type sPH2 |

3150 | NssPH | Number of atoms of type ssPH |

3151 | NsssP | Number of atoms of type sssP |

3152 | NdsssP | Number of atoms of type dsssP |

3153 | NddsP | Number of atoms of type ddsP |

3154 | NsssssP | Number of atoms of type sssssP |

3155 | NsSH | Number of atoms of type sSH |

3156 | NdS | Number of atoms of type dS |

3157 | NssS | Number of atoms of type ssS |

3158 | NaaS | Number of atoms of type aaS |

3159 | NdssS | Number of atoms of type dssS |

3160 | NddssS | Number of atoms of type ddssS |

3161 | NssssssS | Number of atoms of type ssssssS |

3162 | NsF | Number of atoms of type sF |

3163 | NsCl | Number of atoms of type sCl |

3164 | NsBr | Number of atoms of type sBr |

3165 | NsI | Number of atoms of type sI |

3166 | NsLi | Number of atoms of type sLi |

3167 | NssBe | Number of atoms of type ssBe |

3168 | NssssBe- | Number of atoms of type ssssBe- |

3169 | NsBH2 | Number of atoms of type sBH2 |

3170 | NssBH | Number of atoms of type ssBH |

3171 | NsssB | Number of atoms of type sssB |

3172 | NssssB- | Number of atoms of type ssssB- |

3173 | NsGeH3 | Number of atoms of type sGeH3 |

3174 | NssGeH2 | Number of atoms of type ssGeH2 |

3175 | NsssGeH | Number of atoms of type sssGeH |

3176 | NssssGe | Number of atoms of type ssssGe |

3177 | NsAsH2 | Number of atoms of type sAsH2 |

3178 | NssAsH | Number of atoms of type ssAsH |

3179 | NsssAs | Number of atoms of type sssAs |

3180 | NsssssAs | Number of atoms of type sssssAs |

3181 | NdsssAs | Number of atoms of type dsssAs |

3182 | NddsAs | Number of atoms of type ddsAs |

3183 | NsSeH | Number of atoms of type sSeH |

3184 | NdSe | Number of atoms of type dSe |

3185 | NssSe | Number of atoms of type ssSe |

3186 | NaaSe | Number of atoms of type aaSe |

3187 | NdssSe | Number of atoms of type dssSe |

3188 | NssssssSe | Number of atoms of type ssssssSe |

3189 | NddssSe | Number of atoms of type ddssSe |

3190 | NsSnH3 | Number of atoms of type sSnH3 |

3191 | NssSnH2 | Number of atoms of type ssSnH2 |

3192 | NsssSnH | Number of atoms of type sssSnH |

3193 | NssssSn | Number of atoms of type ssssSn |

3194 | NsPbH3 | Number of atoms of type sPbH3 |

3195 | NssPbH2 | Number of atoms of type ssPbH2 |

3196 | NsssPbH | Number of atoms of type sssPbH |

3197 | NssssPb | Number of atoms of type ssssPb |

3198 | NsSiH3 | Number of atoms of type sSiH3 |

3199 | NssSiH2 | Number of atoms of type ssSiH2 |

3200 | NsssSiH | Number of atoms of type sssSiH |

3201 | NssssSi | Number of atoms of type ssssSi |

3202 | minsCH3 | Mimimum sCH3 |

3203 | mindCH2 | Mimimum dCH2 |

3204 | minssCH2 | Mimimum ssCH2 |

3205 | mintCH | Mimimum tCH |

3206 | mindsCH | Mimimum dsCH |

3207 | minaaCH | Mimimum aaCH |

3208 | minsssCH | Mimimum sssCH |

3209 | minddC | Mimimum ddC |

3210 | mintsC | Mimimum tsC |

3211 | mindssC | Mimimum dssC |

3212 | minaasC | Mimimum aasC |

3213 | minaaaC | Mimimum aaaC |

3214 | minssssC | Mimimum ssssC |

3215 | minsNH2 | Mimimum sNH2 |

3216 | minssNH | Mimimum ssNH |

3217 | mindNH | Mimimum dNH |

3218 | minsssN | Mimimum sssN |

3219 | mindsN | Mimimum dsN |

3220 | minaaN | Mimimum aaN |

3221 | mintN | Mimimum tN |

3222 | minsNH3+ | Mimimum sNH3+ |

3223 | minssNH2+ | Mimimum ssNH2+ |

3224 | mindNH2+ | Mimimum dNH2+ |

3225 | minsssNH+ | Mimimum sssNH+ |

3226 | minssssN+ | Mimimum ssssN+ |

3227 | minddsN | Mimimum ddsN |

3228 | minaadN | Mimimum aadN |

3229 | minaasN | Mimimum aasN |

3230 | minaaNH | Mimimum aaNH |

3231 | minsOH | Mimimum sOH |

3232 | mindO | Mimimum dO |

3233 | minssO | Mimimum ssO |

3234 | minaaO | Mimimum aaO |

3235 | minsPH2 | Mimimum sPH2 |

3236 | minssPH | Mimimum ssPH |

3237 | minsssP | Mimimum sssP |

3238 | mindsssP | Mimimum dsssP |

3239 | minddsP | Mimimum ddsP |

3240 | minsssssP | Mimimum sssssP |

3241 | minsSH | Mimimum sSH |

3242 | mindS | Mimimum dS |

3243 | minssS | Mimimum ssS |

3244 | minaaS | Mimimum aaS |

3245 | mindssS | Mimimum dssS |

3246 | minddssS | Mimimum ddssS |

3247 | minssssssS | Mimimum ssssssS |

3248 | minsF | Mimimum sF |

3249 | minsCl | Mimimum sCl |

3250 | minsBr | Mimimum sBr |

3251 | minsI | Mimimum sI |

3252 | minsLi | Mimimum sLi |

3253 | minssBe | Mimimum ssBe |

3254 | minssssBe- | Mimimum ssssBe- |

3255 | minsBH2 | Mimimum sBH2 |

3256 | minssBH | Mimimum ssBH |

3257 | minsssB | Mimimum sssB |

3258 | minssssB- | Mimimum ssssB- |

3259 | minsGeH3 | Mimimum sGeH3 |

3260 | minssGeH2 | Mimimum ssGeH2 |

3261 | minsssGeH | Mimimum sssGeH |

3262 | minssssGe | Mimimum ssssGe |

3263 | minsAsH2 | Mimimum sAsH2 |

3264 | minssAsH | Mimimum ssAsH |

3265 | minsssAs | Mimimum sssAs |

3266 | minsssssAs | Mimimum sssssAs |

3267 | mindsssAs | Mimimum dsssAs |

3268 | minddsAs | Mimimum ddsAs |

3269 | minsSeH | Mimimum sSeH |

3270 | mindSe | Mimimum dSe |

3271 | minssSe | Mimimum ssSe |

3272 | minaaSe | Mimimum aaSe |

3273 | mindssSe | Mimimum dssSe |

3274 | minssssssSe | Mimimum ssssssSe |

3275 | minddssSe | Mimimum ddssSe |

3276 | minsSnH3 | Mimimum sSnH3 |

3277 | minssSnH2 | Mimimum ssSnH2 |

3278 | minsssSnH | Mimimum sssSnH |

3279 | minssssSn | Mimimum ssssSn |

3280 | minsPbH3 | Mimimum sPbH3 |

3281 | minssPbH2 | Mimimum ssPbH2 |

3282 | minsssPbH | Mimimum sssPbH |

3283 | minssssPb | Mimimum ssssPb |

3284 | minsSiH3 | Mimimum sSiH3 |

3285 | minssSiH2 | Mimimum ssSiH2 |

3286 | minsssSiH | Mimimum sssSiH |

3287 | minssssSi | Mimimum ssssSi |

3288 | gmin | Mimimum atom E-state value in a molecule |

3289 | MaxsCH3 | Maximum sCH3 |

3290 | MaxdCH2 | Maximum dCH2 |

3291 | MaxssCH2 | Maximum ssCH2 |

3292 | MaxtCH | Maximum tCH |

3293 | MaxdsCH | Maximum dsCH |

3294 | MaxaaCH | Maximum aaCH |

3295 | MaxsssCH | Maximum sssCH |

3296 | MaxddC | Maximum ddC |

3297 | MaxtsC | Maximum tsC |

3298 | MaxdssC | Maximum dssC |

3299 | MaxaasC | Maximum aasC |

3300 | MaxaaaC | Maximum aaaC |

3301 | MaxssssC | Maximum ssssC |

3302 | MaxsNH2 | Maximum sNH2 |

3303 | MaxssNH | Maximum ssNH |

3304 | MaxdNH | Maximum dNH |

3305 | MaxsssN | Maximum sssN |

3306 | MaxdsN | Maximum dsN |

3307 | MaxaaN | Maximum aaN |

3308 | MaxtN | Maximum tN |

3309 | MaxsNH3+ | Maximum sNH3+ |

3310 | MaxssNH2+ | Maximum ssNH2+ |

3311 | MaxdNH2+ | Maximum dNH2+ |

3312 | MaxsssNH+ | Maximum sssNH+ |

3313 | MaxssssN+ | Maximum ssssN+ |

3314 | MaxddsN | Maximum ddsN |

3315 | MaxaadN | Maximum aadN |

3316 | MaxaasN | Maximum aasN |

3317 | MaxaaNH | Maximum aaNH |

3318 | MaxsOH | Maximum sOH |

3319 | MaxdO | Maximum dO |

3320 | MaxssO | Maximum ssO |

3321 | MaxaaO | Maximum aaO |

3322 | MaxsPH2 | Maximum sPH2 |

3323 | MaxssPH | Maximum ssPH |

3324 | MaxsssP | Maximum sssP |

3325 | MaxdsssP | Maximum dsssP |

3326 | MaxddsP | Maximum ddsP |

3327 | MaxsssssP | Maximum sssssP |

3328 | MaxsSH | Maximum sSH |

3329 | MaxdS | Maximum dS |

3330 | MaxssS | Maximum ssS |

3331 | MaxaaS | Maximum aaS |

3332 | MaxdssS | Maximum dssS |

3333 | MaxddssS | Maximum ddssS |

3334 | MaxssssssS | Maximum ssssssS |

3335 | MaxsF | Maximum sF |

3336 | MaxsCl | Maximum sCl |

3337 | MaxsBr | Maximum sBr |

3338 | MaxsI | Maximum sI |

3339 | MaxsLi | Maximum sLi |

3340 | MaxssBe | Maximum ssBe |

3341 | MaxssssBe- | Maximum ssssBe- |

3342 | MaxsBH2 | Maximum sBH2 |

3343 | MaxssBH | Maximum ssBH |

3344 | MaxsssB | Maximum sssB |

3345 | MaxssssB- | Maximum ssssB- |

3346 | MaxsGeH3 | Maximum sGeH3 |

3347 | MaxssGeH2 | Maximum ssGeH2 |

3348 | MaxsssGeH | Maximum sssGeH |

3349 | MaxssssGe | Maximum ssssGe |

3350 | MaxsAsH2 | Maximum sAsH2 |

3351 | MaxssAsH | Maximum ssAsH |

3352 | MaxsssAs | Maximum sssAs |

3353 | MaxsssssAs | Maximum sssssAs |

3354 | MaxdsssAs | Maximum dsssAs |

3355 | MaxddsAs | Maximum ddsAs |

3356 | MaxsSeH | Maximum sSeH |

3357 | MaxdSe | Maximum dSe |

3358 | MaxssSe | Maximum ssSe |

3359 | MaxaaSe | Maximum aaSe |

3360 | MaxdssSe | Maximum dssSe |

3361 | MaxssssssSe | Maximum ssssssSe |

3362 | MaxddssSe | Maximum ddssSe |

3363 | MaxsSnH3 | Maximum sSnH3 |

3364 | MaxssSnH2 | Maximum ssSnH2 |

3365 | MaxsssSnH | Maximum sssSnH |

3366 | MaxssssSn | Maximum ssssSn |

3367 | MaxsPbH3 | Maximum sPbH3 |

3368 | MaxssPbH2 | Maximum ssPbH2 |

3369 | MaxsssPbH | Maximum sssPbH |

3370 | MaxssssPb | Maximum ssssPb |

3371 | MaxsSiH3 | Maximum sSiH3 |

3372 | MaxssSiH2 | Maximum ssSiH2 |

3373 | MaxsssSiH | Maximum sssSiH |

3374 | MaxssssSi | Maximum ssssSi |

3375 | gmax | Maximum atom E-state value in a molecule |

## 24. Pharmacophore descriptors

No. | Name | Description |
---|---|---|

3376 | CATS2D_00_DD | CATS2D Donor-Donor at lag 00 (number of H bond donor atoms) |

3377 | CATS2D_01_DD | CATS2D Donor-Donor at lag 01 |

3378 | CATS2D_02_DD | CATS2D Donor-Donor at lag 02 |

3379 | CATS2D_03_DD | CATS2D Donor-Donor at lag 03 |

3380 | CATS2D_04_DD | CATS2D Donor-Donor at lag 04 |

3381 | CATS2D_05_DD | CATS2D Donor-Donor at lag 05 |

3382 | CATS2D_06_DD | CATS2D Donor-Donor at lag 06 |

3383 | CATS2D_07_DD | CATS2D Donor-Donor at lag 07 |

3384 | CATS2D_08_DD | CATS2D Donor-Donor at lag 08 |

3385 | CATS2D_09_DD | CATS2D Donor-Donor at lag 09 |

3386 | CATS2D_00_DA | CATS2D Donor-Acceptor at lag 00 (number of donor-acceptor atoms) |

3387 | CATS2D_01_DA | CATS2D Donor-Acceptor at lag 01 |

3388 | CATS2D_02_DA | CATS2D Donor-Acceptor at lag 02 |

3389 | CATS2D_03_DA | CATS2D Donor-Acceptor at lag 03 |

3390 | CATS2D_04_DA | CATS2D Donor-Acceptor at lag 04 |

3391 | CATS2D_05_DA | CATS2D Donor-Acceptor at lag 05 |

3392 | CATS2D_06_DA | CATS2D Donor-Acceptor at lag 06 |

3393 | CATS2D_07_DA | CATS2D Donor-Acceptor at lag 07 |

3394 | CATS2D_08_DA | CATS2D Donor-Acceptor at lag 08 |

3395 | CATS2D_09_DA | CATS2D Donor-Acceptor at lag 09 |

3396 | CATS2D_00_DP | CATS2D Donor-Positive at lag 00 (number of donor-positive atoms) |

3397 | CATS2D_01_DP | CATS2D Donor-Positive at lag 01 |

3398 | CATS2D_02_DP | CATS2D Donor-Positive at lag 02 |

3399 | CATS2D_03_DP | CATS2D Donor-Positive at lag 03 |

3400 | CATS2D_04_DP | CATS2D Donor-Positive at lag 04 |

3401 | CATS2D_05_DP | CATS2D Donor-Positive at lag 05 |

3402 | CATS2D_06_DP | CATS2D Donor-Positive at lag 06 |

3403 | CATS2D_07_DP | CATS2D Donor-Positive at lag 07 |

3404 | CATS2D_08_DP | CATS2D Donor-Positive at lag 08 |

3405 | CATS2D_09_DP | CATS2D Donor-Positive at lag 09 |

3406 | CATS2D_00_DN | CATS2D Donor-Negative at lag 00 (number of donor-negative atoms) |

3407 | CATS2D_01_DN | CATS2D Donor-Negative at lag 01 |

3408 | CATS2D_02_DN | CATS2D Donor-Negative at lag 02 |

3409 | CATS2D_03_DN | CATS2D Donor-Negative at lag 03 |

3410 | CATS2D_04_DN | CATS2D Donor-Negative at lag 04 |

3411 | CATS2D_05_DN | CATS2D Donor-Negative at lag 05 |

3412 | CATS2D_06_DN | CATS2D Donor-Negative at lag 06 |

3413 | CATS2D_07_DN | CATS2D Donor-Negative at lag 07 |

3414 | CATS2D_08_DN | CATS2D Donor-Negative at lag 08 |

3415 | CATS2D_09_DN | CATS2D Donor-Negative at lag 09 |

3416 | CATS2D_00_DL | CATS2D Donor-Lipophilic at lag 00 (number of donor-lipohilic atoms) |

3417 | CATS2D_01_DL | CATS2D Donor-Lipophilic at lag 01 |

3418 | CATS2D_02_DL | CATS2D Donor-Lipophilic at lag 02 |

3419 | CATS2D_03_DL | CATS2D Donor-Lipophilic at lag 03 |

3420 | CATS2D_04_DL | CATS2D Donor-Lipophilic at lag 04 |

3421 | CATS2D_05_DL | CATS2D Donor-Lipophilic at lag 05 |

3422 | CATS2D_06_DL | CATS2D Donor-Lipophilic at lag 06 |

3423 | CATS2D_07_DL | CATS2D Donor-Lipophilic at lag 07 |

3424 | CATS2D_08_DL | CATS2D Donor-Lipophilic at lag 08 |

3425 | CATS2D_09_DL | CATS2D Donor-Lipophilic at lag 09 |

3426 | CATS2D_00_AA | CATS2D Acceptor-Acceptor at lag 00 (number of H bond acceptor atom) |

3427 | CATS2D_01_AA | CATS2D Acceptor-Acceptor at lag 01 |

3428 | CATS2D_02_AA | CATS2D Acceptor-Acceptor at lag 02 |

3429 | CATS2D_03_AA | CATS2D Acceptor-Acceptor at lag 03 |

3430 | CATS2D_04_AA | CATS2D Acceptor-Acceptor at lag 04 |

3431 | CATS2D_05_AA | CATS2D Acceptor-Acceptor at lag 05 |

3432 | CATS2D_06_AA | CATS2D Acceptor-Acceptor at lag 06 |

3433 | CATS2D_07_AA | CATS2D Acceptor-Acceptor at lag 07 |

3434 | CATS2D_08_AA | CATS2D Acceptor-Acceptor at lag 08 |

3435 | CATS2D_09_AA | CATS2D Acceptor-Acceptor at lag 09 |

3436 | CATS2D_00_AP | CATS2D Acceptor-Positive at lag 00 (number of acceptor-positive atoms) |

3437 | CATS2D_01_AP | CATS2D Acceptor-Positive at lag 01 |

3438 | CATS2D_02_AP | CATS2D Acceptor-Positive at lag 02 |

3439 | CATS2D_03_AP | CATS2D Acceptor-Positive at lag 03 |

3440 | CATS2D_04_AP | CATS2D Acceptor-Positive at lag 04 |

3441 | CATS2D_05_AP | CATS2D Acceptor-Positive at lag 05 |

3442 | CATS2D_06_AP | CATS2D Acceptor-Positive at lag 06 |

3443 | CATS2D_07_AP | CATS2D Acceptor-Positive at lag 07 |

3444 | CATS2D_08_AP | CATS2D Acceptor-Positive at lag 08 |

3445 | CATS2D_09_AP | CATS2D Acceptor-Positive at lag 09 |

3446 | CATS2D_00_AN | CATS2D Acceptor-Negative at lag 00 (number of acceptor-negative atoms) |

3447 | CATS2D_01_AN | CATS2D Acceptor-Negative at lag 01 |

3448 | CATS2D_02_AN | CATS2D Acceptor-Negative at lag 02 |

3449 | CATS2D_03_AN | CATS2D Acceptor-Negative at lag 03 |

3450 | CATS2D_04_AN | CATS2D Acceptor-Negative at lag 04 |

3451 | CATS2D_05_AN | CATS2D Acceptor-Negative at lag 05 |

3452 | CATS2D_06_AN | CATS2D Acceptor-Negative at lag 06 |

3453 | CATS2D_07_AN | CATS2D Acceptor-Negative at lag 07 |

3454 | CATS2D_08_AN | CATS2D Acceptor-Negative at lag 08 |

3455 | CATS2D_09_AN | CATS2D Acceptor-Negative at lag 09 |

3456 | CATS2D_00_AL | CATS2D Acceptor-Lipophilic at lag 00 (number of acceptor-lipophilic atoms) |

3457 | CATS2D_01_AL | CATS2D Acceptor-Lipophilic at lag 01 |

3458 | CATS2D_02_AL | CATS2D Acceptor-Lipophilic at lag 02 |

3459 | CATS2D_03_AL | CATS2D Acceptor-Lipophilic at lag 03 |

3460 | CATS2D_04_AL | CATS2D Acceptor-Lipophilic at lag 04 |

3461 | CATS2D_05_AL | CATS2D Acceptor-Lipophilic at lag 05 |

3462 | CATS2D_06_AL | CATS2D Acceptor-Lipophilic at lag 06 |

3463 | CATS2D_07_AL | CATS2D Acceptor-Lipophilic at lag 07 |

3464 | CATS2D_08_AL | CATS2D Acceptor-Lipophilic at lag 08 |

3465 | CATS2D_09_AL | CATS2D Acceptor-Lipophilic at lag 09 |

3466 | CATS2D_00_PP | CATS2D Positive-Positive at lag 00 (number of positive atoms) |

3467 | CATS2D_01_PP | CATS2D Positive-Positive at lag 01 |

3468 | CATS2D_02_PP | CATS2D Positive-Positive at lag 02 |

3469 | CATS2D_03_PP | CATS2D Positive-Positive at lag 03 |

3470 | CATS2D_04_PP | CATS2D Positive-Positive at lag 04 |

3471 | CATS2D_05_PP | CATS2D Positive-Positive at lag 05 |

3472 | CATS2D_06_PP | CATS2D Positive-Positive at lag 06 |

3473 | CATS2D_07_PP | CATS2D Positive-Positive at lag 07 |

3474 | CATS2D_08_PP | CATS2D Positive-Positive at lag 08 |

3475 | CATS2D_09_PP | CATS2D Positive-Positive at lag 09 |

3476 | CATS2D_00_PN | CATS2D Positive-Negative at lag 00 (number of positive-negative atoms) |

3477 | CATS2D_01_PN | CATS2D Positive-Negative at lag 01 |

3478 | CATS2D_02_PN | CATS2D Positive-Negative at lag 02 |

3479 | CATS2D_03_PN | CATS2D Positive-Negative at lag 03 |

3480 | CATS2D_04_PN | CATS2D Positive-Negative at lag 04 |

3481 | CATS2D_05_PN | CATS2D Positive-Negative at lag 05 |

3482 | CATS2D_06_PN | CATS2D Positive-Negative at lag 06 |

3483 | CATS2D_07_PN | CATS2D Positive-Negative at lag 07 |

3484 | CATS2D_08_PN | CATS2D Positive-Negative at lag 08 |

3485 | CATS2D_09_PN | CATS2D Positive-Negative at lag 09 |

3486 | CATS2D_00_PL | CATS2D Positive-Lipophilic at lag 00 (number of positive-lipophilic atoms) |

3487 | CATS2D_01_PL | CATS2D Positive-Lipophilic at lag 01 |

3488 | CATS2D_02_PL | CATS2D Positive-Lipophilic at lag 02 |

3489 | CATS2D_03_PL | CATS2D Positive-Lipophilic at lag 03 |

3490 | CATS2D_04_PL | CATS2D Positive-Lipophilic at lag 04 |

3491 | CATS2D_05_PL | CATS2D Positive-Lipophilic at lag 05 |

3492 | CATS2D_06_PL | CATS2D Positive-Lipophilic at lag 06 |

3493 | CATS2D_07_PL | CATS2D Positive-Lipophilic at lag 07 |

3494 | CATS2D_08_PL | CATS2D Positive-Lipophilic at lag 08 |

3495 | CATS2D_09_PL | CATS2D Positive-Lipophilic at lag 09 |

3496 | CATS2D_00_NN | CATS2D Negative-Negative at lag 00 (number of negative atoms) |

3497 | CATS2D_01_NN | CATS2D Negative-Negative at lag 01 |

3498 | CATS2D_02_NN | CATS2D Negative-Negative at lag 02 |

3499 | CATS2D_03_NN | CATS2D Negative-Negative at lag 03 |

3500 | CATS2D_04_NN | CATS2D Negative-Negative at lag 04 |

3501 | CATS2D_05_NN | CATS2D Negative-Negative at lag 05 |

3502 | CATS2D_06_NN | CATS2D Negative-Negative at lag 06 |

3503 | CATS2D_07_NN | CATS2D Negative-Negative at lag 07 |

3504 | CATS2D_08_NN | CATS2D Negative-Negative at lag 08 |

3505 | CATS2D_09_NN | CATS2D Negative-Negative at lag 09 |

3506 | CATS2D_00_NL | CATS2D Negative-Lipophilic at lag 00 (number of negative-lipophilic atoms) |

3507 | CATS2D_01_NL | CATS2D Negative-Lipophilic at lag 01 |

3508 | CATS2D_02_NL | CATS2D Negative-Lipophilic at lag 02 |

3509 | CATS2D_03_NL | CATS2D Negative-Lipophilic at lag 03 |

3510 | CATS2D_04_NL | CATS2D Negative-Lipophilic at lag 04 |

3511 | CATS2D_05_NL | CATS2D Negative-Lipophilic at lag 05 |

3512 | CATS2D_06_NL | CATS2D Negative-Lipophilic at lag 06 |

3513 | CATS2D_07_NL | CATS2D Negative-Lipophilic at lag 07 |

3514 | CATS2D_08_NL | CATS2D Negative-Lipophilic at lag 08 |

3515 | CATS2D_09_NL | CATS2D Negative-Lipophilic at lag 09 |

3516 | CATS2D_00_LL | CATS2D Lipophilic-Lipophilic at lag 00 (number of lipohilic atoms) |

3517 | CATS2D_01_LL | CATS2D Lipophilic-Lipophilic at lag 01 |

3518 | CATS2D_02_LL | CATS2D Lipophilic-Lipophilic at lag 02 |

3519 | CATS2D_03_LL | CATS2D Lipophilic-Lipophilic at lag 03 |

3520 | CATS2D_04_LL | CATS2D Lipophilic-Lipophilic at lag 04 |

3521 | CATS2D_05_LL | CATS2D Lipophilic-Lipophilic at lag 05 |

3522 | CATS2D_06_LL | CATS2D Lipophilic-Lipophilic at lag 06 |

3523 | CATS2D_07_LL | CATS2D Lipophilic-Lipophilic at lag 07 |

3524 | CATS2D_08_LL | CATS2D Lipophilic-Lipophilic at lag 08 |

3525 | CATS2D_09_LL | CATS2D Lipophilic-Lipophilic at lag 09 |

3526 | SHED_DD | SHED Donor-Donor |

3527 | SHED_DA | SHED Donor-Acceptor |

3528 | SHED_DP | SHED Donor-Positive |

3529 | SHED_DN | SHED Donor-Negative |

3530 | SHED_DL | SHED Donor-Lipophilic |

3531 | SHED_AA | SHED Acceptor-Acceptor |

3532 | SHED_AP | SHED Acceptor-Positive |

3533 | SHED_AN | SHED Acceptor-Negative |

3534 | SHED_AL | SHED Acceptor-Lipophilic |

3535 | SHED_PP | SHED Positive-Positive |

3536 | SHED_PN | SHED Positive-Negative |

3537 | SHED_PL | SHED Positive-Lipophilic |

3538 | SHED_NN | SHED Negative-Negative |

3539 | SHED_NL | SHED Negative-Lipophilic |

3540 | SHED_LL | SHED Lipophilic-Lipophilic |

## 25. 2D Atom Pairs

No. | Name | Description |
---|---|---|

3541 | T(N..N) | sum of topological distances between N..N |

3542 | T(N..O) | sum of topological distances between N..O |

3543 | T(N..S) | sum of topological distances between N..S |

3544 | T(N..P) | sum of topological distances between N..P |

3545 | T(N..F) | sum of topological distances between N..F |

3546 | T(N..Cl) | sum of topological distances between N..Cl |

3547 | T(N..Br) | sum of topological distances between N..Br |

3548 | T(N..I) | sum of topological distances between N..I |

3549 | T(O..O) | sum of topological distances between O..O |

3550 | T(O..S) | sum of topological distances between O..S |

3551 | T(O..P) | sum of topological distances between O..P |

3552 | T(O..F) | sum of topological distances between O..F |

3553 | T(O..Cl) | sum of topological distances between O..Cl |

3554 | T(O..Br) | sum of topological distances between O..Br |

3555 | T(O..I) | sum of topological distances between O..I |

3556 | T(S..S) | sum of topological distances between S..S |

3557 | T(S..P) | sum of topological distances between S..P |

3558 | T(S..F) | sum of topological distances between S..F |

3559 | T(S..Cl) | sum of topological distances between S..Cl |

3560 | T(S..Br) | sum of topological distances between S..Br |

3561 | T(S..I) | sum of topological distances between S..I |

3562 | T(P..P) | sum of topological distances between P..P |

3563 | T(P..F) | sum of topological distances between P..F |

3564 | T(P..Cl) | sum of topological distances between P..Cl |

3565 | T(P..Br) | sum of topological distances between P..Br |

3566 | T(P..I) | sum of topological distances between P..I |

3567 | T(F..F) | sum of topological distances between F..F |

3568 | T(F..Cl) | sum of topological distances between F..Cl |

3569 | T(F..Br) | sum of topological distances between F..Br |

3570 | T(F..I) | sum of topological distances between F..I |

3571 | T(Cl..Cl) | sum of topological distances between Cl..Cl |

3572 | T(Cl..Br) | sum of topological distances between Cl..Br |

3573 | T(Cl..I) | sum of topological distances between Cl..I |

3574 | T(Br..Br) | sum of topological distances between Br..Br |

3575 | T(Br..I) | sum of topological distances between Br..I |

3576 | T(I..I) | sum of topological distances between I..I |

3577 | B01[C-C] | Presence/absence of C – C at topological distance 1 |

3578 | B01[C-N] | Presence/absence of C – N at topological distance 1 |

3579 | B01[C-O] | Presence/absence of C – O at topological distance 1 |

3580 | B01[C-S] | Presence/absence of C – S at topological distance 1 |

3581 | B01[C-P] | Presence/absence of C – P at topological distance 1 |

3582 | B01[C-F] | Presence/absence of C – F at topological distance 1 |

3583 | B01[C-Cl] | Presence/absence of C – Cl at topological distance 1 |

3584 | B01[C-Br] | Presence/absence of C – Br at topological distance 1 |

3585 | B01[C-I] | Presence/absence of C – I at topological distance 1 |

3586 | B01[C-B] | Presence/absence of C – B at topological distance 1 |

3587 | B01[C-Si] | Presence/absence of C – Si at topological distance 1 |

3588 | B01[C-X] | Presence/absence of C – X at topological distance 1 |

3589 | B01[N-N] | Presence/absence of N – N at topological distance 1 |

3590 | B01[N-O] | Presence/absence of N – O at topological distance 1 |

3591 | B01[N-S] | Presence/absence of N – S at topological distance 1 |

3592 | B01[N-P] | Presence/absence of N – P at topological distance 1 |

3593 | B01[N-F] | Presence/absence of N – F at topological distance 1 |

3594 | B01[N-Cl] | Presence/absence of N – Cl at topological distance 1 |

3595 | B01[N-Br] | Presence/absence of N – Br at topological distance 1 |

3596 | B01[N-I] | Presence/absence of N – I at topological distance 1 |

3597 | B01[N-B] | Presence/absence of N – B at topological distance 1 |

3598 | B01[N-Si] | Presence/absence of N – Si at topological distance 1 |

3599 | B01[N-X] | Presence/absence of N – X at topological distance 1 |

3600 | B01[O-O] | Presence/absence of O – O at topological distance 1 |

3601 | B01[O-S] | Presence/absence of O – S at topological distance 1 |

3602 | B01[O-P] | Presence/absence of O – P at topological distance 1 |

3603 | B01[O-F] | Presence/absence of O – F at topological distance 1 |

3604 | B01[O-Cl] | Presence/absence of O – Cl at topological distance 1 |

3605 | B01[O-Br] | Presence/absence of O – Br at topological distance 1 |

3606 | B01[O-I] | Presence/absence of O – I at topological distance 1 |

3607 | B01[O-B] | Presence/absence of O – B at topological distance 1 |

3608 | B01[O-Si] | Presence/absence of O – Si at topological distance 1 |

3609 | B01[O-X] | Presence/absence of O – X at topological distance 1 |

3610 | B01[S-S] | Presence/absence of S – S at topological distance 1 |

3611 | B01[S-P] | Presence/absence of S – P at topological distance 1 |

3612 | B01[S-F] | Presence/absence of S – F at topological distance 1 |

3613 | B01[S-Cl] | Presence/absence of S – Cl at topological distance 1 |

3614 | B01[S-Br] | Presence/absence of S – Br at topological distance 1 |

3615 | B01[S-I] | Presence/absence of S – I at topological distance 1 |

3616 | B01[S-B] | Presence/absence of S – B at topological distance 1 |

3617 | B01[S-Si] | Presence/absence of S – Si at topological distance 1 |

3618 | B01[S-X] | Presence/absence of S – X at topological distance 1 |

3619 | B01[P-P] | Presence/absence of P – P at topological distance 1 |

3620 | B01[P-F] | Presence/absence of P – F at topological distance 1 |

3621 | B01[P-Cl] | Presence/absence of P – Cl at topological distance 1 |

3622 | B01[P-Br] | Presence/absence of P – Br at topological distance 1 |

3623 | B01[P-I] | Presence/absence of P – I at topological distance 1 |

3624 | B01[P-B] | Presence/absence of P – B at topological distance 1 |

3625 | B01[P-Si] | Presence/absence of P – Si at topological distance 1 |

3626 | B01[P-X] | Presence/absence of P – X at topological distance 1 |

3627 | B01[F-F] | Presence/absence of F – F at topological distance 1 |

3628 | B01[F-Cl] | Presence/absence of F – Cl at topological distance 1 |

3629 | B01[F-Br] | Presence/absence of F – Br at topological distance 1 |

3630 | B01[F-I] | Presence/absence of F – I at topological distance 1 |

3631 | B01[F-B] | Presence/absence of F – B at topological distance 1 |

3632 | B01[F-Si] | Presence/absence of F – Si at topological distance 1 |

3633 | B01[F-X] | Presence/absence of F – X at topological distance 1 |

3634 | B01[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 1 |

3635 | B01[Cl-Br] | Presence/absence of Cl – Br at topological distance 1 |

3636 | B01[Cl-I] | Presence/absence of Cl – I at topological distance 1 |

3637 | B01[Cl-B] | Presence/absence of Cl – B at topological distance 1 |

3638 | B01[Cl-Si] | Presence/absence of Cl – Si at topological distance 1 |

3639 | B01[Cl-X] | Presence/absence of Cl – X at topological distance 1 |

3640 | B01[Br-Br] | Presence/absence of Br – Br at topological distance 1 |

3641 | B01[Br-I] | Presence/absence of Br – I at topological distance 1 |

3642 | B01[Br-B] | Presence/absence of Br – B at topological distance 1 |

3643 | B01[Br-Si] | Presence/absence of Br – Si at topological distance 1 |

3644 | B01[Br-X] | Presence/absence of Br – X at topological distance 1 |

3645 | B01[I-I] | Presence/absence of I – I at topological distance 1 |

3646 | B01[I-B] | Presence/absence of I – B at topological distance 1 |

3647 | B01[I-Si] | Presence/absence of I – Si at topological distance 1 |

3648 | B01[I-X] | Presence/absence of I – X at topological distance 1 |

3649 | B01[B-B] | Presence/absence of B – B at topological distance 1 |

3650 | B01[B-Si] | Presence/absence of B – Si at topological distance 1 |

3651 | B01[B-X] | Presence/absence of B – X at topological distance 1 |

3652 | B01[Si-Si] | Presence/absence of Si – Si at topological distance 1 |

3653 | B01[Si-X] | Presence/absence of Si – X at topological distance 1 |

3654 | B01[X-X] | Presence/absence of X – X at topological distance 1 |

3655 | B02[C-C] | Presence/absence of C – C at topological distance 2 |

3656 | B02[C-N] | Presence/absence of C – N at topological distance 2 |

3657 | B02[C-O] | Presence/absence of C – O at topological distance 2 |

3658 | B02[C-S] | Presence/absence of C – S at topological distance 2 |

3659 | B02[C-P] | Presence/absence of C – P at topological distance 2 |

3660 | B02[C-F] | Presence/absence of C – F at topological distance 2 |

3661 | B02[C-Cl] | Presence/absence of C – Cl at topological distance 2 |

3662 | B02[C-Br] | Presence/absence of C – Br at topological distance 2 |

3663 | B02[C-I] | Presence/absence of C – I at topological distance 2 |

3664 | B02[C-B] | Presence/absence of C – B at topological distance 2 |

3665 | B02[C-Si] | Presence/absence of C – Si at topological distance 2 |

3666 | B02[C-X] | Presence/absence of C – X at topological distance 2 |

3667 | B02[N-N] | Presence/absence of N – N at topological distance 2 |

3668 | B02[N-O] | Presence/absence of N – O at topological distance 2 |

3669 | B02[N-S] | Presence/absence of N – S at topological distance 2 |

3670 | B02[N-P] | Presence/absence of N – P at topological distance 2 |

3671 | B02[N-F] | Presence/absence of N – F at topological distance 2 |

3672 | B02[N-Cl] | Presence/absence of N – Cl at topological distance 2 |

3673 | B02[N-Br] | Presence/absence of N – Br at topological distance 2 |

3674 | B02[N-I] | Presence/absence of N – I at topological distance 2 |

3675 | B02[N-B] | Presence/absence of N – B at topological distance 2 |

3676 | B02[N-Si] | Presence/absence of N – Si at topological distance 2 |

3677 | B02[N-X] | Presence/absence of N – X at topological distance 2 |

3678 | B02[O-O] | Presence/absence of O – O at topological distance 2 |

3679 | B02[O-S] | Presence/absence of O – S at topological distance 2 |

3680 | B02[O-P] | Presence/absence of O – P at topological distance 2 |

3681 | B02[O-F] | Presence/absence of O – F at topological distance 2 |

3682 | B02[O-Cl] | Presence/absence of O – Cl at topological distance 2 |

3683 | B02[O-Br] | Presence/absence of O – Br at topological distance 2 |

3684 | B02[O-I] | Presence/absence of O – I at topological distance 2 |

3685 | B02[O-B] | Presence/absence of O – B at topological distance 2 |

3686 | B02[O-Si] | Presence/absence of O – Si at topological distance 2 |

3687 | B02[O-X] | Presence/absence of O – X at topological distance 2 |

3688 | B02[S-S] | Presence/absence of S – S at topological distance 2 |

3689 | B02[S-P] | Presence/absence of S – P at topological distance 2 |

3690 | B02[S-F] | Presence/absence of S – F at topological distance 2 |

3691 | B02[S-Cl] | Presence/absence of S – Cl at topological distance 2 |

3692 | B02[S-Br] | Presence/absence of S – Br at topological distance 2 |

3693 | B02[S-I] | Presence/absence of S – I at topological distance 2 |

3694 | B02[S-B] | Presence/absence of S – B at topological distance 2 |

3695 | B02[S-Si] | Presence/absence of S – Si at topological distance 2 |

3696 | B02[S-X] | Presence/absence of S – X at topological distance 2 |

3697 | B02[P-P] | Presence/absence of P – P at topological distance 2 |

3698 | B02[P-F] | Presence/absence of P – F at topological distance 2 |

3699 | B02[P-Cl] | Presence/absence of P – Cl at topological distance 2 |

3700 | B02[P-Br] | Presence/absence of P – Br at topological distance 2 |

3701 | B02[P-I] | Presence/absence of P – I at topological distance 2 |

3702 | B02[P-B] | Presence/absence of P – B at topological distance 2 |

3703 | B02[P-Si] | Presence/absence of P – Si at topological distance 2 |

3704 | B02[P-X] | Presence/absence of P – X at topological distance 2 |

3705 | B02[F-F] | Presence/absence of F – F at topological distance 2 |

3706 | B02[F-Cl] | Presence/absence of F – Cl at topological distance 2 |

3707 | B02[F-Br] | Presence/absence of F – Br at topological distance 2 |

3708 | B02[F-I] | Presence/absence of F – I at topological distance 2 |

3709 | B02[F-B] | Presence/absence of F – B at topological distance 2 |

3710 | B02[F-Si] | Presence/absence of F – Si at topological distance 2 |

3711 | B02[F-X] | Presence/absence of F – X at topological distance 2 |

3712 | B02[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 2 |

3713 | B02[Cl-Br] | Presence/absence of Cl – Br at topological distance 2 |

3714 | B02[Cl-I] | Presence/absence of Cl – I at topological distance 2 |

3715 | B02[Cl-B] | Presence/absence of Cl – B at topological distance 2 |

3716 | B02[Cl-Si] | Presence/absence of Cl – Si at topological distance 2 |

3717 | B02[Cl-X] | Presence/absence of Cl – X at topological distance 2 |

3718 | B02[Br-Br] | Presence/absence of Br – Br at topological distance 2 |

3719 | B02[Br-I] | Presence/absence of Br – I at topological distance 2 |

3720 | B02[Br-B] | Presence/absence of Br – B at topological distance 2 |

3721 | B02[Br-Si] | Presence/absence of Br – Si at topological distance 2 |

3722 | B02[Br-X] | Presence/absence of Br – X at topological distance 2 |

3723 | B02[I-I] | Presence/absence of I – I at topological distance 2 |

3724 | B02[I-B] | Presence/absence of I – B at topological distance 2 |

3725 | B02[I-Si] | Presence/absence of I – Si at topological distance 2 |

3726 | B02[I-X] | Presence/absence of I – X at topological distance 2 |

3727 | B02[B-B] | Presence/absence of B – B at topological distance 2 |

3728 | B02[B-Si] | Presence/absence of B – Si at topological distance 2 |

3729 | B02[B-X] | Presence/absence of B – X at topological distance 2 |

3730 | B02[Si-Si] | Presence/absence of Si – Si at topological distance 2 |

3731 | B02[Si-X] | Presence/absence of Si – X at topological distance 2 |

3732 | B02[X-X] | Presence/absence of X – X at topological distance 2 |

3733 | B03[C-C] | Presence/absence of C – C at topological distance 3 |

3734 | B03[C-N] | Presence/absence of C – N at topological distance 3 |

3735 | B03[C-O] | Presence/absence of C – O at topological distance 3 |

3736 | B03[C-S] | Presence/absence of C – S at topological distance 3 |

3737 | B03[C-P] | Presence/absence of C – P at topological distance 3 |

3738 | B03[C-F] | Presence/absence of C – F at topological distance 3 |

3739 | B03[C-Cl] | Presence/absence of C – Cl at topological distance 3 |

3740 | B03[C-Br] | Presence/absence of C – Br at topological distance 3 |

3741 | B03[C-I] | Presence/absence of C – I at topological distance 3 |

3742 | B03[C-B] | Presence/absence of C – B at topological distance 3 |

3743 | B03[C-Si] | Presence/absence of C – Si at topological distance 3 |

3744 | B03[C-X] | Presence/absence of C – X at topological distance 3 |

3745 | B03[N-N] | Presence/absence of N – N at topological distance 3 |

3746 | B03[N-O] | Presence/absence of N – O at topological distance 3 |

3747 | B03[N-S] | Presence/absence of N – S at topological distance 3 |

3748 | B03[N-P] | Presence/absence of N – P at topological distance 3 |

3749 | B03[N-F] | Presence/absence of N – F at topological distance 3 |

3750 | B03[N-Cl] | Presence/absence of N – Cl at topological distance 3 |

3751 | B03[N-Br] | Presence/absence of N – Br at topological distance 3 |

3752 | B03[N-I] | Presence/absence of N – I at topological distance 3 |

3753 | B03[N-B] | Presence/absence of N – B at topological distance 3 |

3754 | B03[N-Si] | Presence/absence of N – Si at topological distance 3 |

3755 | B03[N-X] | Presence/absence of N – X at topological distance 3 |

3756 | B03[O-O] | Presence/absence of O – O at topological distance 3 |

3757 | B03[O-S] | Presence/absence of O – S at topological distance 3 |

3758 | B03[O-P] | Presence/absence of O – P at topological distance 3 |

3759 | B03[O-F] | Presence/absence of O – F at topological distance 3 |

3760 | B03[O-Cl] | Presence/absence of O – Cl at topological distance 3 |

3761 | B03[O-Br] | Presence/absence of O – Br at topological distance 3 |

3762 | B03[O-I] | Presence/absence of O – I at topological distance 3 |

3763 | B03[O-B] | Presence/absence of O – B at topological distance 3 |

3764 | B03[O-Si] | Presence/absence of O – Si at topological distance 3 |

3765 | B03[O-X] | Presence/absence of O – X at topological distance 3 |

3766 | B03[S-S] | Presence/absence of S – S at topological distance 3 |

3767 | B03[S-P] | Presence/absence of S – P at topological distance 3 |

3768 | B03[S-F] | Presence/absence of S – F at topological distance 3 |

3769 | B03[S-Cl] | Presence/absence of S – Cl at topological distance 3 |

3770 | B03[S-Br] | Presence/absence of S – Br at topological distance 3 |

3771 | B03[S-I] | Presence/absence of S – I at topological distance 3 |

3772 | B03[S-B] | Presence/absence of S – B at topological distance 3 |

3773 | B03[S-Si] | Presence/absence of S – Si at topological distance 3 |

3774 | B03[S-X] | Presence/absence of S – X at topological distance 3 |

3775 | B03[P-P] | Presence/absence of P – P at topological distance 3 |

3776 | B03[P-F] | Presence/absence of P – F at topological distance 3 |

3777 | B03[P-Cl] | Presence/absence of P – Cl at topological distance 3 |

3778 | B03[P-Br] | Presence/absence of P – Br at topological distance 3 |

3779 | B03[P-I] | Presence/absence of P – I at topological distance 3 |

3780 | B03[P-B] | Presence/absence of P – B at topological distance 3 |

3781 | B03[P-Si] | Presence/absence of P – Si at topological distance 3 |

3782 | B03[P-X] | Presence/absence of P – X at topological distance 3 |

3783 | B03[F-F] | Presence/absence of F – F at topological distance 3 |

3784 | B03[F-Cl] | Presence/absence of F – Cl at topological distance 3 |

3785 | B03[F-Br] | Presence/absence of F – Br at topological distance 3 |

3786 | B03[F-I] | Presence/absence of F – I at topological distance 3 |

3787 | B03[F-B] | Presence/absence of F – B at topological distance 3 |

3788 | B03[F-Si] | Presence/absence of F – Si at topological distance 3 |

3789 | B03[F-X] | Presence/absence of F – X at topological distance 3 |

3790 | B03[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 3 |

3791 | B03[Cl-Br] | Presence/absence of Cl – Br at topological distance 3 |

3792 | B03[Cl-I] | Presence/absence of Cl – I at topological distance 3 |

3793 | B03[Cl-B] | Presence/absence of Cl – B at topological distance 3 |

3794 | B03[Cl-Si] | Presence/absence of Cl – Si at topological distance 3 |

3795 | B03[Cl-X] | Presence/absence of Cl – X at topological distance 3 |

3796 | B03[Br-Br] | Presence/absence of Br – Br at topological distance 3 |

3797 | B03[Br-I] | Presence/absence of Br – I at topological distance 3 |

3798 | B03[Br-B] | Presence/absence of Br – B at topological distance 3 |

3799 | B03[Br-Si] | Presence/absence of Br – Si at topological distance 3 |

3800 | B03[Br-X] | Presence/absence of Br – X at topological distance 3 |

3801 | B03[I-I] | Presence/absence of I – I at topological distance 3 |

3802 | B03[I-B] | Presence/absence of I – B at topological distance 3 |

3803 | B03[I-Si] | Presence/absence of I – Si at topological distance 3 |

3804 | B03[I-X] | Presence/absence of I – X at topological distance 3 |

3805 | B03[B-B] | Presence/absence of B – B at topological distance 3 |

3806 | B03[B-Si] | Presence/absence of B – Si at topological distance 3 |

3807 | B03[B-X] | Presence/absence of B – X at topological distance 3 |

3808 | B03[Si-Si] | Presence/absence of Si – Si at topological distance 3 |

3809 | B03[Si-X] | Presence/absence of Si – X at topological distance 3 |

3810 | B03[X-X] | Presence/absence of X – X at topological distance 3 |

3811 | B04[C-C] | Presence/absence of C – C at topological distance 4 |

3812 | B04[C-N] | Presence/absence of C – N at topological distance 4 |

3813 | B04[C-O] | Presence/absence of C – O at topological distance 4 |

3814 | B04[C-S] | Presence/absence of C – S at topological distance 4 |

3815 | B04[C-P] | Presence/absence of C – P at topological distance 4 |

3816 | B04[C-F] | Presence/absence of C – F at topological distance 4 |

3817 | B04[C-Cl] | Presence/absence of C – Cl at topological distance 4 |

3818 | B04[C-Br] | Presence/absence of C – Br at topological distance 4 |

3819 | B04[C-I] | Presence/absence of C – I at topological distance 4 |

3820 | B04[C-B] | Presence/absence of C – B at topological distance 4 |

3821 | B04[C-Si] | Presence/absence of C – Si at topological distance 4 |

3822 | B04[C-X] | Presence/absence of C – X at topological distance 4 |

3823 | B04[N-N] | Presence/absence of N – N at topological distance 4 |

3824 | B04[N-O] | Presence/absence of N – O at topological distance 4 |

3825 | B04[N-S] | Presence/absence of N – S at topological distance 4 |

3826 | B04[N-P] | Presence/absence of N – P at topological distance 4 |

3827 | B04[N-F] | Presence/absence of N – F at topological distance 4 |

3828 | B04[N-Cl] | Presence/absence of N – Cl at topological distance 4 |

3829 | B04[N-Br] | Presence/absence of N – Br at topological distance 4 |

3830 | B04[N-I] | Presence/absence of N – I at topological distance 4 |

3831 | B04[N-B] | Presence/absence of N – B at topological distance 4 |

3832 | B04[N-Si] | Presence/absence of N – Si at topological distance 4 |

3833 | B04[N-X] | Presence/absence of N – X at topological distance 4 |

3834 | B04[O-O] | Presence/absence of O – O at topological distance 4 |

3835 | B04[O-S] | Presence/absence of O – S at topological distance 4 |

3836 | B04[O-P] | Presence/absence of O – P at topological distance 4 |

3837 | B04[O-F] | Presence/absence of O – F at topological distance 4 |

3838 | B04[O-Cl] | Presence/absence of O – Cl at topological distance 4 |

3839 | B04[O-Br] | Presence/absence of O – Br at topological distance 4 |

3840 | B04[O-I] | Presence/absence of O – I at topological distance 4 |

3841 | B04[O-B] | Presence/absence of O – B at topological distance 4 |

3842 | B04[O-Si] | Presence/absence of O – Si at topological distance 4 |

3843 | B04[O-X] | Presence/absence of O – X at topological distance 4 |

3844 | B04[S-S] | Presence/absence of S – S at topological distance 4 |

3845 | B04[S-P] | Presence/absence of S – P at topological distance 4 |

3846 | B04[S-F] | Presence/absence of S – F at topological distance 4 |

3847 | B04[S-Cl] | Presence/absence of S – Cl at topological distance 4 |

3848 | B04[S-Br] | Presence/absence of S – Br at topological distance 4 |

3849 | B04[S-I] | Presence/absence of S – I at topological distance 4 |

3850 | B04[S-B] | Presence/absence of S – B at topological distance 4 |

3851 | B04[S-Si] | Presence/absence of S – Si at topological distance 4 |

3852 | B04[S-X] | Presence/absence of S – X at topological distance 4 |

3853 | B04[P-P] | Presence/absence of P – P at topological distance 4 |

3854 | B04[P-F] | Presence/absence of P – F at topological distance 4 |

3855 | B04[P-Cl] | Presence/absence of P – Cl at topological distance 4 |

3856 | B04[P-Br] | Presence/absence of P – Br at topological distance 4 |

3857 | B04[P-I] | Presence/absence of P – I at topological distance 4 |

3858 | B04[P-B] | Presence/absence of P – B at topological distance 4 |

3859 | B04[P-Si] | Presence/absence of P – Si at topological distance 4 |

3860 | B04[P-X] | Presence/absence of P – X at topological distance 4 |

3861 | B04[F-F] | Presence/absence of F – F at topological distance 4 |

3862 | B04[F-Cl] | Presence/absence of F – Cl at topological distance 4 |

3863 | B04[F-Br] | Presence/absence of F – Br at topological distance 4 |

3864 | B04[F-I] | Presence/absence of F – I at topological distance 4 |

3865 | B04[F-B] | Presence/absence of F – B at topological distance 4 |

3866 | B04[F-Si] | Presence/absence of F – Si at topological distance 4 |

3867 | B04[F-X] | Presence/absence of F – X at topological distance 4 |

3868 | B04[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 4 |

3869 | B04[Cl-Br] | Presence/absence of Cl – Br at topological distance 4 |

3870 | B04[Cl-I] | Presence/absence of Cl – I at topological distance 4 |

3871 | B04[Cl-B] | Presence/absence of Cl – B at topological distance 4 |

3872 | B04[Cl-Si] | Presence/absence of Cl – Si at topological distance 4 |

3873 | B04[Cl-X] | Presence/absence of Cl – X at topological distance 4 |

3874 | B04[Br-Br] | Presence/absence of Br – Br at topological distance 4 |

3875 | B04[Br-I] | Presence/absence of Br – I at topological distance 4 |

3876 | B04[Br-B] | Presence/absence of Br – B at topological distance 4 |

3877 | B04[Br-Si] | Presence/absence of Br – Si at topological distance 4 |

3878 | B04[Br-X] | Presence/absence of Br – X at topological distance 4 |

3879 | B04[I-I] | Presence/absence of I – I at topological distance 4 |

3880 | B04[I-B] | Presence/absence of I – B at topological distance 4 |

3881 | B04[I-Si] | Presence/absence of I – Si at topological distance 4 |

3882 | B04[I-X] | Presence/absence of I – X at topological distance 4 |

3883 | B04[B-B] | Presence/absence of B – B at topological distance 4 |

3884 | B04[B-Si] | Presence/absence of B – Si at topological distance 4 |

3885 | B04[B-X] | Presence/absence of B – X at topological distance 4 |

3886 | B04[Si-Si] | Presence/absence of Si – Si at topological distance 4 |

3887 | B04[Si-X] | Presence/absence of Si – X at topological distance 4 |

3888 | B04[X-X] | Presence/absence of X – X at topological distance 4 |

3889 | B05[C-C] | Presence/absence of C – C at topological distance 5 |

3890 | B05[C-N] | Presence/absence of C – N at topological distance 5 |

3891 | B05[C-O] | Presence/absence of C – O at topological distance 5 |

3892 | B05[C-S] | Presence/absence of C – S at topological distance 5 |

3893 | B05[C-P] | Presence/absence of C – P at topological distance 5 |

3894 | B05[C-F] | Presence/absence of C – F at topological distance 5 |

3895 | B05[C-Cl] | Presence/absence of C – Cl at topological distance 5 |

3896 | B05[C-Br] | Presence/absence of C – Br at topological distance 5 |

3897 | B05[C-I] | Presence/absence of C – I at topological distance 5 |

3898 | B05[C-B] | Presence/absence of C – B at topological distance 5 |

3899 | B05[C-Si] | Presence/absence of C – Si at topological distance 5 |

3900 | B05[C-X] | Presence/absence of C – X at topological distance 5 |

3901 | B05[N-N] | Presence/absence of N – N at topological distance 5 |

3902 | B05[N-O] | Presence/absence of N – O at topological distance 5 |

3903 | B05[N-S] | Presence/absence of N – S at topological distance 5 |

3904 | B05[N-P] | Presence/absence of N – P at topological distance 5 |

3905 | B05[N-F] | Presence/absence of N – F at topological distance 5 |

3906 | B05[N-Cl] | Presence/absence of N – Cl at topological distance 5 |

3907 | B05[N-Br] | Presence/absence of N – Br at topological distance 5 |

3908 | B05[N-I] | Presence/absence of N – I at topological distance 5 |

3909 | B05[N-B] | Presence/absence of N – B at topological distance 5 |

3910 | B05[N-Si] | Presence/absence of N – Si at topological distance 5 |

3911 | B05[N-X] | Presence/absence of N – X at topological distance 5 |

3912 | B05[O-O] | Presence/absence of O – O at topological distance 5 |

3913 | B05[O-S] | Presence/absence of O – S at topological distance 5 |

3914 | B05[O-P] | Presence/absence of O – P at topological distance 5 |

3915 | B05[O-F] | Presence/absence of O – F at topological distance 5 |

3916 | B05[O-Cl] | Presence/absence of O – Cl at topological distance 5 |

3917 | B05[O-Br] | Presence/absence of O – Br at topological distance 5 |

3918 | B05[O-I] | Presence/absence of O – I at topological distance 5 |

3919 | B05[O-B] | Presence/absence of O – B at topological distance 5 |

3920 | B05[O-Si] | Presence/absence of O – Si at topological distance 5 |

3921 | B05[O-X] | Presence/absence of O – X at topological distance 5 |

3922 | B05[S-S] | Presence/absence of S – S at topological distance 5 |

3923 | B05[S-P] | Presence/absence of S – P at topological distance 5 |

3924 | B05[S-F] | Presence/absence of S – F at topological distance 5 |

3925 | B05[S-Cl] | Presence/absence of S – Cl at topological distance 5 |

3926 | B05[S-Br] | Presence/absence of S – Br at topological distance 5 |

3927 | B05[S-I] | Presence/absence of S – I at topological distance 5 |

3928 | B05[S-B] | Presence/absence of S – B at topological distance 5 |

3929 | B05[S-Si] | Presence/absence of S – Si at topological distance 5 |

3930 | B05[S-X] | Presence/absence of S – X at topological distance 5 |

3931 | B05[P-P] | Presence/absence of P – P at topological distance 5 |

3932 | B05[P-F] | Presence/absence of P – F at topological distance 5 |

3933 | B05[P-Cl] | Presence/absence of P – Cl at topological distance 5 |

3934 | B05[P-Br] | Presence/absence of P – Br at topological distance 5 |

3935 | B05[P-I] | Presence/absence of P – I at topological distance 5 |

3936 | B05[P-B] | Presence/absence of P – B at topological distance 5 |

3937 | B05[P-Si] | Presence/absence of P – Si at topological distance 5 |

3938 | B05[P-X] | Presence/absence of P – X at topological distance 5 |

3939 | B05[F-F] | Presence/absence of F – F at topological distance 5 |

3940 | B05[F-Cl] | Presence/absence of F – Cl at topological distance 5 |

3941 | B05[F-Br] | Presence/absence of F – Br at topological distance 5 |

3942 | B05[F-I] | Presence/absence of F – I at topological distance 5 |

3943 | B05[F-B] | Presence/absence of F – B at topological distance 5 |

3944 | B05[F-Si] | Presence/absence of F – Si at topological distance 5 |

3945 | B05[F-X] | Presence/absence of F – X at topological distance 5 |

3946 | B05[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 5 |

3947 | B05[Cl-Br] | Presence/absence of Cl – Br at topological distance 5 |

3948 | B05[Cl-I] | Presence/absence of Cl – I at topological distance 5 |

3949 | B05[Cl-B] | Presence/absence of Cl – B at topological distance 5 |

3950 | B05[Cl-Si] | Presence/absence of Cl – Si at topological distance 5 |

3951 | B05[Cl-X] | Presence/absence of Cl – X at topological distance 5 |

3952 | B05[Br-Br] | Presence/absence of Br – Br at topological distance 5 |

3953 | B05[Br-I] | Presence/absence of Br – I at topological distance 5 |

3954 | B05[Br-B] | Presence/absence of Br – B at topological distance 5 |

3955 | B05[Br-Si] | Presence/absence of Br – Si at topological distance 5 |

3956 | B05[Br-X] | Presence/absence of Br – X at topological distance 5 |

3957 | B05[I-I] | Presence/absence of I – I at topological distance 5 |

3958 | B05[I-B] | Presence/absence of I – B at topological distance 5 |

3959 | B05[I-Si] | Presence/absence of I – Si at topological distance 5 |

3960 | B05[I-X] | Presence/absence of I – X at topological distance 5 |

3961 | B05[B-B] | Presence/absence of B – B at topological distance 5 |

3962 | B05[B-Si] | Presence/absence of B – Si at topological distance 5 |

3963 | B05[B-X] | Presence/absence of B – X at topological distance 5 |

3964 | B05[Si-Si] | Presence/absence of Si – Si at topological distance 5 |

3965 | B05[Si-X] | Presence/absence of Si – X at topological distance 5 |

3966 | B05[X-X] | Presence/absence of X – X at topological distance 5 |

3967 | B06[C-C] | Presence/absence of C – C at topological distance 6 |

3968 | B06[C-N] | Presence/absence of C – N at topological distance 6 |

3969 | B06[C-O] | Presence/absence of C – O at topological distance 6 |

3970 | B06[C-S] | Presence/absence of C – S at topological distance 6 |

3971 | B06[C-P] | Presence/absence of C – P at topological distance 6 |

3972 | B06[C-F] | Presence/absence of C – F at topological distance 6 |

3973 | B06[C-Cl] | Presence/absence of C – Cl at topological distance 6 |

3974 | B06[C-Br] | Presence/absence of C – Br at topological distance 6 |

3975 | B06[C-I] | Presence/absence of C – I at topological distance 6 |

3976 | B06[C-B] | Presence/absence of C – B at topological distance 6 |

3977 | B06[C-Si] | Presence/absence of C – Si at topological distance 6 |

3978 | B06[C-X] | Presence/absence of C – X at topological distance 6 |

3979 | B06[N-N] | Presence/absence of N – N at topological distance 6 |

3980 | B06[N-O] | Presence/absence of N – O at topological distance 6 |

3981 | B06[N-S] | Presence/absence of N – S at topological distance 6 |

3982 | B06[N-P] | Presence/absence of N – P at topological distance 6 |

3983 | B06[N-F] | Presence/absence of N – F at topological distance 6 |

3984 | B06[N-Cl] | Presence/absence of N – Cl at topological distance 6 |

3985 | B06[N-Br] | Presence/absence of N – Br at topological distance 6 |

3986 | B06[N-I] | Presence/absence of N – I at topological distance 6 |

3987 | B06[N-B] | Presence/absence of N – B at topological distance 6 |

3988 | B06[N-Si] | Presence/absence of N – Si at topological distance 6 |

3989 | B06[N-X] | Presence/absence of N – X at topological distance 6 |

3990 | B06[O-O] | Presence/absence of O – O at topological distance 6 |

3991 | B06[O-S] | Presence/absence of O – S at topological distance 6 |

3992 | B06[O-P] | Presence/absence of O – P at topological distance 6 |

3993 | B06[O-F] | Presence/absence of O – F at topological distance 6 |

3994 | B06[O-Cl] | Presence/absence of O – Cl at topological distance 6 |

3995 | B06[O-Br] | Presence/absence of O – Br at topological distance 6 |

3996 | B06[O-I] | Presence/absence of O – I at topological distance 6 |

3997 | B06[O-B] | Presence/absence of O – B at topological distance 6 |

3998 | B06[O-Si] | Presence/absence of O – Si at topological distance 6 |

3999 | B06[O-X] | Presence/absence of O – X at topological distance 6 |

4000 | B06[S-S] | Presence/absence of S – S at topological distance 6 |

4001 | B06[S-P] | Presence/absence of S – P at topological distance 6 |

4002 | B06[S-F] | Presence/absence of S – F at topological distance 6 |

4003 | B06[S-Cl] | Presence/absence of S – Cl at topological distance 6 |

4004 | B06[S-Br] | Presence/absence of S – Br at topological distance 6 |

4005 | B06[S-I] | Presence/absence of S – I at topological distance 6 |

4006 | B06[S-B] | Presence/absence of S – B at topological distance 6 |

4007 | B06[S-Si] | Presence/absence of S – Si at topological distance 6 |

4008 | B06[S-X] | Presence/absence of S – X at topological distance 6 |

4009 | B06[P-P] | Presence/absence of P – P at topological distance 6 |

4010 | B06[P-F] | Presence/absence of P – F at topological distance 6 |

4011 | B06[P-Cl] | Presence/absence of P – Cl at topological distance 6 |

4012 | B06[P-Br] | Presence/absence of P – Br at topological distance 6 |

4013 | B06[P-I] | Presence/absence of P – I at topological distance 6 |

4014 | B06[P-B] | Presence/absence of P – B at topological distance 6 |

4015 | B06[P-Si] | Presence/absence of P – Si at topological distance 6 |

4016 | B06[P-X] | Presence/absence of P – X at topological distance 6 |

4017 | B06[F-F] | Presence/absence of F – F at topological distance 6 |

4018 | B06[F-Cl] | Presence/absence of F – Cl at topological distance 6 |

4019 | B06[F-Br] | Presence/absence of F – Br at topological distance 6 |

4020 | B06[F-I] | Presence/absence of F – I at topological distance 6 |

4021 | B06[F-B] | Presence/absence of F – B at topological distance 6 |

4022 | B06[F-Si] | Presence/absence of F – Si at topological distance 6 |

4023 | B06[F-X] | Presence/absence of F – X at topological distance 6 |

4024 | B06[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 6 |

4025 | B06[Cl-Br] | Presence/absence of Cl – Br at topological distance 6 |

4026 | B06[Cl-I] | Presence/absence of Cl – I at topological distance 6 |

4027 | B06[Cl-B] | Presence/absence of Cl – B at topological distance 6 |

4028 | B06[Cl-Si] | Presence/absence of Cl – Si at topological distance 6 |

4029 | B06[Cl-X] | Presence/absence of Cl – X at topological distance 6 |

4030 | B06[Br-Br] | Presence/absence of Br – Br at topological distance 6 |

4031 | B06[Br-I] | Presence/absence of Br – I at topological distance 6 |

4032 | B06[Br-B] | Presence/absence of Br – B at topological distance 6 |

4033 | B06[Br-Si] | Presence/absence of Br – Si at topological distance 6 |

4034 | B06[Br-X] | Presence/absence of Br – X at topological distance 6 |

4035 | B06[I-I] | Presence/absence of I – I at topological distance 6 |

4036 | B06[I-B] | Presence/absence of I – B at topological distance 6 |

4037 | B06[I-Si] | Presence/absence of I – Si at topological distance 6 |

4038 | B06[I-X] | Presence/absence of I – X at topological distance 6 |

4039 | B06[B-B] | Presence/absence of B – B at topological distance 6 |

4040 | B06[B-Si] | Presence/absence of B – Si at topological distance 6 |

4041 | B06[B-X] | Presence/absence of B – X at topological distance 6 |

4042 | B06[Si-Si] | Presence/absence of Si – Si at topological distance 6 |

4043 | B06[Si-X] | Presence/absence of Si – X at topological distance 6 |

4044 | B06[X-X] | Presence/absence of X – X at topological distance 6 |

4045 | B07[C-C] | Presence/absence of C – C at topological distance 7 |

4046 | B07[C-N] | Presence/absence of C – N at topological distance 7 |

4047 | B07[C-O] | Presence/absence of C – O at topological distance 7 |

4048 | B07[C-S] | Presence/absence of C – S at topological distance 7 |

4049 | B07[C-P] | Presence/absence of C – P at topological distance 7 |

4050 | B07[C-F] | Presence/absence of C – F at topological distance 7 |

4051 | B07[C-Cl] | Presence/absence of C – Cl at topological distance 7 |

4052 | B07[C-Br] | Presence/absence of C – Br at topological distance 7 |

4053 | B07[C-I] | Presence/absence of C – I at topological distance 7 |

4054 | B07[C-B] | Presence/absence of C – B at topological distance 7 |

4055 | B07[C-Si] | Presence/absence of C – Si at topological distance 7 |

4056 | B07[C-X] | Presence/absence of C – X at topological distance 7 |

4057 | B07[N-N] | Presence/absence of N – N at topological distance 7 |

4058 | B07[N-O] | Presence/absence of N – O at topological distance 7 |

4059 | B07[N-S] | Presence/absence of N – S at topological distance 7 |

4060 | B07[N-P] | Presence/absence of N – P at topological distance 7 |

4061 | B07[N-F] | Presence/absence of N – F at topological distance 7 |

4062 | B07[N-Cl] | Presence/absence of N – Cl at topological distance 7 |

4063 | B07[N-Br] | Presence/absence of N – Br at topological distance 7 |

4064 | B07[N-I] | Presence/absence of N – I at topological distance 7 |

4065 | B07[N-B] | Presence/absence of N – B at topological distance 7 |

4066 | B07[N-Si] | Presence/absence of N – Si at topological distance 7 |

4067 | B07[N-X] | Presence/absence of N – X at topological distance 7 |

4068 | B07[O-O] | Presence/absence of O – O at topological distance 7 |

4069 | B07[O-S] | Presence/absence of O – S at topological distance 7 |

4070 | B07[O-P] | Presence/absence of O – P at topological distance 7 |

4071 | B07[O-F] | Presence/absence of O – F at topological distance 7 |

4072 | B07[O-Cl] | Presence/absence of O – Cl at topological distance 7 |

4073 | B07[O-Br] | Presence/absence of O – Br at topological distance 7 |

4074 | B07[O-I] | Presence/absence of O – I at topological distance 7 |

4075 | B07[O-B] | Presence/absence of O – B at topological distance 7 |

4076 | B07[O-Si] | Presence/absence of O – Si at topological distance 7 |

4077 | B07[O-X] | Presence/absence of O – X at topological distance 7 |

4078 | B07[S-S] | Presence/absence of S – S at topological distance 7 |

4079 | B07[S-P] | Presence/absence of S – P at topological distance 7 |

4080 | B07[S-F] | Presence/absence of S – F at topological distance 7 |

4081 | B07[S-Cl] | Presence/absence of S – Cl at topological distance 7 |

4082 | B07[S-Br] | Presence/absence of S – Br at topological distance 7 |

4083 | B07[S-I] | Presence/absence of S – I at topological distance 7 |

4084 | B07[S-B] | Presence/absence of S – B at topological distance 7 |

4085 | B07[S-Si] | Presence/absence of S – Si at topological distance 7 |

4086 | B07[S-X] | Presence/absence of S – X at topological distance 7 |

4087 | B07[P-P] | Presence/absence of P – P at topological distance 7 |

4088 | B07[P-F] | Presence/absence of P – F at topological distance 7 |

4089 | B07[P-Cl] | Presence/absence of P – Cl at topological distance 7 |

4090 | B07[P-Br] | Presence/absence of P – Br at topological distance 7 |

4091 | B07[P-I] | Presence/absence of P – I at topological distance 7 |

4092 | B07[P-B] | Presence/absence of P – B at topological distance 7 |

4093 | B07[P-Si] | Presence/absence of P – Si at topological distance 7 |

4094 | B07[P-X] | Presence/absence of P – X at topological distance 7 |

4095 | B07[F-F] | Presence/absence of F – F at topological distance 7 |

4096 | B07[F-Cl] | Presence/absence of F – Cl at topological distance 7 |

4097 | B07[F-Br] | Presence/absence of F – Br at topological distance 7 |

4098 | B07[F-I] | Presence/absence of F – I at topological distance 7 |

4099 | B07[F-B] | Presence/absence of F – B at topological distance 7 |

4100 | B07[F-Si] | Presence/absence of F – Si at topological distance 7 |

4101 | B07[F-X] | Presence/absence of F – X at topological distance 7 |

4102 | B07[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 7 |

4103 | B07[Cl-Br] | Presence/absence of Cl – Br at topological distance 7 |

4104 | B07[Cl-I] | Presence/absence of Cl – I at topological distance 7 |

4105 | B07[Cl-B] | Presence/absence of Cl – B at topological distance 7 |

4106 | B07[Cl-Si] | Presence/absence of Cl – Si at topological distance 7 |

4107 | B07[Cl-X] | Presence/absence of Cl – X at topological distance 7 |

4108 | B07[Br-Br] | Presence/absence of Br – Br at topological distance 7 |

4109 | B07[Br-I] | Presence/absence of Br – I at topological distance 7 |

4110 | B07[Br-B] | Presence/absence of Br – B at topological distance 7 |

4111 | B07[Br-Si] | Presence/absence of Br – Si at topological distance 7 |

4112 | B07[Br-X] | Presence/absence of Br – X at topological distance 7 |

4113 | B07[I-I] | Presence/absence of I – I at topological distance 7 |

4114 | B07[I-B] | Presence/absence of I – B at topological distance 7 |

4115 | B07[I-Si] | Presence/absence of I – Si at topological distance 7 |

4116 | B07[I-X] | Presence/absence of I – X at topological distance 7 |

4117 | B07[B-B] | Presence/absence of B – B at topological distance 7 |

4118 | B07[B-Si] | Presence/absence of B – Si at topological distance 7 |

4119 | B07[B-X] | Presence/absence of B – X at topological distance 7 |

4120 | B07[Si-Si] | Presence/absence of Si – Si at topological distance 7 |

4121 | B07[Si-X] | Presence/absence of Si – X at topological distance 7 |

4122 | B07[X-X] | Presence/absence of X – X at topological distance 7 |

4123 | B08[C-C] | Presence/absence of C – C at topological distance 8 |

4124 | B08[C-N] | Presence/absence of C – N at topological distance 8 |

4125 | B08[C-O] | Presence/absence of C – O at topological distance 8 |

4126 | B08[C-S] | Presence/absence of C – S at topological distance 8 |

4127 | B08[C-P] | Presence/absence of C – P at topological distance 8 |

4128 | B08[C-F] | Presence/absence of C – F at topological distance 8 |

4129 | B08[C-Cl] | Presence/absence of C – Cl at topological distance 8 |

4130 | B08[C-Br] | Presence/absence of C – Br at topological distance 8 |

4131 | B08[C-I] | Presence/absence of C – I at topological distance 8 |

4132 | B08[C-B] | Presence/absence of C – B at topological distance 8 |

4133 | B08[C-Si] | Presence/absence of C – Si at topological distance 8 |

4134 | B08[C-X] | Presence/absence of C – X at topological distance 8 |

4135 | B08[N-N] | Presence/absence of N – N at topological distance 8 |

4136 | B08[N-O] | Presence/absence of N – O at topological distance 8 |

4137 | B08[N-S] | Presence/absence of N – S at topological distance 8 |

4138 | B08[N-P] | Presence/absence of N – P at topological distance 8 |

4139 | B08[N-F] | Presence/absence of N – F at topological distance 8 |

4140 | B08[N-Cl] | Presence/absence of N – Cl at topological distance 8 |

4141 | B08[N-Br] | Presence/absence of N – Br at topological distance 8 |

4142 | B08[N-I] | Presence/absence of N – I at topological distance 8 |

4143 | B08[N-B] | Presence/absence of N – B at topological distance 8 |

4144 | B08[N-Si] | Presence/absence of N – Si at topological distance 8 |

4145 | B08[N-X] | Presence/absence of N – X at topological distance 8 |

4146 | B08[O-O] | Presence/absence of O – O at topological distance 8 |

4147 | B08[O-S] | Presence/absence of O – S at topological distance 8 |

4148 | B08[O-P] | Presence/absence of O – P at topological distance 8 |

4149 | B08[O-F] | Presence/absence of O – F at topological distance 8 |

4150 | B08[O-Cl] | Presence/absence of O – Cl at topological distance 8 |

4151 | B08[O-Br] | Presence/absence of O – Br at topological distance 8 |

4152 | B08[O-I] | Presence/absence of O – I at topological distance 8 |

4153 | B08[O-B] | Presence/absence of O – B at topological distance 8 |

4154 | B08[O-Si] | Presence/absence of O – Si at topological distance 8 |

4155 | B08[O-X] | Presence/absence of O – X at topological distance 8 |

4156 | B08[S-S] | Presence/absence of S – S at topological distance 8 |

4157 | B08[S-P] | Presence/absence of S – P at topological distance 8 |

4158 | B08[S-F] | Presence/absence of S – F at topological distance 8 |

4159 | B08[S-Cl] | Presence/absence of S – Cl at topological distance 8 |

4160 | B08[S-Br] | Presence/absence of S – Br at topological distance 8 |

4161 | B08[S-I] | Presence/absence of S – I at topological distance 8 |

4162 | B08[S-B] | Presence/absence of S – B at topological distance 8 |

4163 | B08[S-Si] | Presence/absence of S – Si at topological distance 8 |

4164 | B08[S-X] | Presence/absence of S – X at topological distance 8 |

4165 | B08[P-P] | Presence/absence of P – P at topological distance 8 |

4166 | B08[P-F] | Presence/absence of P – F at topological distance 8 |

4167 | B08[P-Cl] | Presence/absence of P – Cl at topological distance 8 |

4168 | B08[P-Br] | Presence/absence of P – Br at topological distance 8 |

4169 | B08[P-I] | Presence/absence of P – I at topological distance 8 |

4170 | B08[P-B] | Presence/absence of P – B at topological distance 8 |

4171 | B08[P-Si] | Presence/absence of P – Si at topological distance 8 |

4172 | B08[P-X] | Presence/absence of P – X at topological distance 8 |

4173 | B08[F-F] | Presence/absence of F – F at topological distance 8 |

4174 | B08[F-Cl] | Presence/absence of F – Cl at topological distance 8 |

4175 | B08[F-Br] | Presence/absence of F – Br at topological distance 8 |

4176 | B08[F-I] | Presence/absence of F – I at topological distance 8 |

4177 | B08[F-B] | Presence/absence of F – B at topological distance 8 |

4178 | B08[F-Si] | Presence/absence of F – Si at topological distance 8 |

4179 | B08[F-X] | Presence/absence of F – X at topological distance 8 |

4180 | B08[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 8 |

4181 | B08[Cl-Br] | Presence/absence of Cl – Br at topological distance 8 |

4182 | B08[Cl-I] | Presence/absence of Cl – I at topological distance 8 |

4183 | B08[Cl-B] | Presence/absence of Cl – B at topological distance 8 |

4184 | B08[Cl-Si] | Presence/absence of Cl – Si at topological distance 8 |

4185 | B08[Cl-X] | Presence/absence of Cl – X at topological distance 8 |

4186 | B08[Br-Br] | Presence/absence of Br – Br at topological distance 8 |

4187 | B08[Br-I] | Presence/absence of Br – I at topological distance 8 |

4188 | B08[Br-B] | Presence/absence of Br – B at topological distance 8 |

4189 | B08[Br-Si] | Presence/absence of Br – Si at topological distance 8 |

4190 | B08[Br-X] | Presence/absence of Br – X at topological distance 8 |

4191 | B08[I-I] | Presence/absence of I – I at topological distance 8 |

4192 | B08[I-B] | Presence/absence of I – B at topological distance 8 |

4193 | B08[I-Si] | Presence/absence of I – Si at topological distance 8 |

4194 | B08[I-X] | Presence/absence of I – X at topological distance 8 |

4195 | B08[B-B] | Presence/absence of B – B at topological distance 8 |

4196 | B08[B-Si] | Presence/absence of B – Si at topological distance 8 |

4197 | B08[B-X] | Presence/absence of B – X at topological distance 8 |

4198 | B08[Si-Si] | Presence/absence of Si – Si at topological distance 8 |

4199 | B08[Si-X] | Presence/absence of Si – X at topological distance 8 |

4200 | B08[X-X] | Presence/absence of X – X at topological distance 8 |

4201 | B09[C-C] | Presence/absence of C – C at topological distance 9 |

4202 | B09[C-N] | Presence/absence of C – N at topological distance 9 |

4203 | B09[C-O] | Presence/absence of C – O at topological distance 9 |

4204 | B09[C-S] | Presence/absence of C – S at topological distance 9 |

4205 | B09[C-P] | Presence/absence of C – P at topological distance 9 |

4206 | B09[C-F] | Presence/absence of C – F at topological distance 9 |

4207 | B09[C-Cl] | Presence/absence of C – Cl at topological distance 9 |

4208 | B09[C-Br] | Presence/absence of C – Br at topological distance 9 |

4209 | B09[C-I] | Presence/absence of C – I at topological distance 9 |

4210 | B09[C-B] | Presence/absence of C – B at topological distance 9 |

4211 | B09[C-Si] | Presence/absence of C – Si at topological distance 9 |

4212 | B09[C-X] | Presence/absence of C – X at topological distance 9 |

4213 | B09[N-N] | Presence/absence of N – N at topological distance 9 |

4214 | B09[N-O] | Presence/absence of N – O at topological distance 9 |

4215 | B09[N-S] | Presence/absence of N – S at topological distance 9 |

4216 | B09[N-P] | Presence/absence of N – P at topological distance 9 |

4217 | B09[N-F] | Presence/absence of N – F at topological distance 9 |

4218 | B09[N-Cl] | Presence/absence of N – Cl at topological distance 9 |

4219 | B09[N-Br] | Presence/absence of N – Br at topological distance 9 |

4220 | B09[N-I] | Presence/absence of N – I at topological distance 9 |

4221 | B09[N-B] | Presence/absence of N – B at topological distance 9 |

4222 | B09[N-Si] | Presence/absence of N – Si at topological distance 9 |

4223 | B09[N-X] | Presence/absence of N – X at topological distance 9 |

4224 | B09[O-O] | Presence/absence of O – O at topological distance 9 |

4225 | B09[O-S] | Presence/absence of O – S at topological distance 9 |

4226 | B09[O-P] | Presence/absence of O – P at topological distance 9 |

4227 | B09[O-F] | Presence/absence of O – F at topological distance 9 |

4228 | B09[O-Cl] | Presence/absence of O – Cl at topological distance 9 |

4229 | B09[O-Br] | Presence/absence of O – Br at topological distance 9 |

4230 | B09[O-I] | Presence/absence of O – I at topological distance 9 |

4231 | B09[O-B] | Presence/absence of O – B at topological distance 9 |

4232 | B09[O-Si] | Presence/absence of O – Si at topological distance 9 |

4233 | B09[O-X] | Presence/absence of O – X at topological distance 9 |

4234 | B09[S-S] | Presence/absence of S – S at topological distance 9 |

4235 | B09[S-P] | Presence/absence of S – P at topological distance 9 |

4236 | B09[S-F] | Presence/absence of S – F at topological distance 9 |

4237 | B09[S-Cl] | Presence/absence of S – Cl at topological distance 9 |

4238 | B09[S-Br] | Presence/absence of S – Br at topological distance 9 |

4239 | B09[S-I] | Presence/absence of S – I at topological distance 9 |

4240 | B09[S-B] | Presence/absence of S – B at topological distance 9 |

4241 | B09[S-Si] | Presence/absence of S – Si at topological distance 9 |

4242 | B09[S-X] | Presence/absence of S – X at topological distance 9 |

4243 | B09[P-P] | Presence/absence of P – P at topological distance 9 |

4244 | B09[P-F] | Presence/absence of P – F at topological distance 9 |

4245 | B09[P-Cl] | Presence/absence of P – Cl at topological distance 9 |

4246 | B09[P-Br] | Presence/absence of P – Br at topological distance 9 |

4247 | B09[P-I] | Presence/absence of P – I at topological distance 9 |

4248 | B09[P-B] | Presence/absence of P – B at topological distance 9 |

4249 | B09[P-Si] | Presence/absence of P – Si at topological distance 9 |

4250 | B09[P-X] | Presence/absence of P – X at topological distance 9 |

4251 | B09[F-F] | Presence/absence of F – F at topological distance 9 |

4252 | B09[F-Cl] | Presence/absence of F – Cl at topological distance 9 |

4253 | B09[F-Br] | Presence/absence of F – Br at topological distance 9 |

4254 | B09[F-I] | Presence/absence of F – I at topological distance 9 |

4255 | B09[F-B] | Presence/absence of F – B at topological distance 9 |

4256 | B09[F-Si] | Presence/absence of F – Si at topological distance 9 |

4257 | B09[F-X] | Presence/absence of F – X at topological distance 9 |

4258 | B09[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 9 |

4259 | B09[Cl-Br] | Presence/absence of Cl – Br at topological distance 9 |

4260 | B09[Cl-I] | Presence/absence of Cl – I at topological distance 9 |

4261 | B09[Cl-B] | Presence/absence of Cl – B at topological distance 9 |

4262 | B09[Cl-Si] | Presence/absence of Cl – Si at topological distance 9 |

4263 | B09[Cl-X] | Presence/absence of Cl – X at topological distance 9 |

4264 | B09[Br-Br] | Presence/absence of Br – Br at topological distance 9 |

4265 | B09[Br-I] | Presence/absence of Br – I at topological distance 9 |

4266 | B09[Br-B] | Presence/absence of Br – B at topological distance 9 |

4267 | B09[Br-Si] | Presence/absence of Br – Si at topological distance 9 |

4268 | B09[Br-X] | Presence/absence of Br – X at topological distance 9 |

4269 | B09[I-I] | Presence/absence of I – I at topological distance 9 |

4270 | B09[I-B] | Presence/absence of I – B at topological distance 9 |

4271 | B09[I-Si] | Presence/absence of I – Si at topological distance 9 |

4272 | B09[I-X] | Presence/absence of I – X at topological distance 9 |

4273 | B09[B-B] | Presence/absence of B – B at topological distance 9 |

4274 | B09[B-Si] | Presence/absence of B – Si at topological distance 9 |

4275 | B09[B-X] | Presence/absence of B – X at topological distance 9 |

4276 | B09[Si-Si] | Presence/absence of Si – Si at topological distance 9 |

4277 | B09[Si-X] | Presence/absence of Si – X at topological distance 9 |

4278 | B09[X-X] | Presence/absence of X – X at topological distance 9 |

4279 | B10[C-C] | Presence/absence of C – C at topological distance 10 |

4280 | B10[C-N] | Presence/absence of C – N at topological distance 10 |

4281 | B10[C-O] | Presence/absence of C – O at topological distance 10 |

4282 | B10[C-S] | Presence/absence of C – S at topological distance 10 |

4283 | B10[C-P] | Presence/absence of C – P at topological distance 10 |

4284 | B10[C-F] | Presence/absence of C – F at topological distance 10 |

4285 | B10[C-Cl] | Presence/absence of C – Cl at topological distance 10 |

4286 | B10[C-Br] | Presence/absence of C – Br at topological distance 10 |

4287 | B10[C-I] | Presence/absence of C – I at topological distance 10 |

4288 | B10[C-B] | Presence/absence of C – B at topological distance 10 |

4289 | B10[C-Si] | Presence/absence of C – Si at topological distance 10 |

4290 | B10[C-X] | Presence/absence of C – X at topological distance 10 |

4291 | B10[N-N] | Presence/absence of N – N at topological distance 10 |

4292 | B10[N-O] | Presence/absence of N – O at topological distance 10 |

4293 | B10[N-S] | Presence/absence of N – S at topological distance 10 |

4294 | B10[N-P] | Presence/absence of N – P at topological distance 10 |

4295 | B10[N-F] | Presence/absence of N – F at topological distance 10 |

4296 | B10[N-Cl] | Presence/absence of N – Cl at topological distance 10 |

4297 | B10[N-Br] | Presence/absence of N – Br at topological distance 10 |

4298 | B10[N-I] | Presence/absence of N – I at topological distance 10 |

4299 | B10[N-B] | Presence/absence of N – B at topological distance 10 |

4300 | B10[N-Si] | Presence/absence of N – Si at topological distance 10 |

4301 | B10[N-X] | Presence/absence of N – X at topological distance 10 |

4302 | B10[O-O] | Presence/absence of O – O at topological distance 10 |

4303 | B10[O-S] | Presence/absence of O – S at topological distance 10 |

4304 | B10[O-P] | Presence/absence of O – P at topological distance 10 |

4305 | B10[O-F] | Presence/absence of O – F at topological distance 10 |

4306 | B10[O-Cl] | Presence/absence of O – Cl at topological distance 10 |

4307 | B10[O-Br] | Presence/absence of O – Br at topological distance 10 |

4308 | B10[O-I] | Presence/absence of O – I at topological distance 10 |

4309 | B10[O-B] | Presence/absence of O – B at topological distance 10 |

4310 | B10[O-Si] | Presence/absence of O – Si at topological distance 10 |

4311 | B10[O-X] | Presence/absence of O – X at topological distance 10 |

4312 | B10[S-S] | Presence/absence of S – S at topological distance 10 |

4313 | B10[S-P] | Presence/absence of S – P at topological distance 10 |

4314 | B10[S-F] | Presence/absence of S – F at topological distance 10 |

4315 | B10[S-Cl] | Presence/absence of S – Cl at topological distance 10 |

4316 | B10[S-Br] | Presence/absence of S – Br at topological distance 10 |

4317 | B10[S-I] | Presence/absence of S – I at topological distance 10 |

4318 | B10[S-B] | Presence/absence of S – B at topological distance 10 |

4319 | B10[S-Si] | Presence/absence of S – Si at topological distance 10 |

4320 | B10[S-X] | Presence/absence of S – X at topological distance 10 |

4321 | B10[P-P] | Presence/absence of P – P at topological distance 10 |

4322 | B10[P-F] | Presence/absence of P – F at topological distance 10 |

4323 | B10[P-Cl] | Presence/absence of P – Cl at topological distance 10 |

4324 | B10[P-Br] | Presence/absence of P – Br at topological distance 10 |

4325 | B10[P-I] | Presence/absence of P – I at topological distance 10 |

4326 | B10[P-B] | Presence/absence of P – B at topological distance 10 |

4327 | B10[P-Si] | Presence/absence of P – Si at topological distance 10 |

4328 | B10[P-X] | Presence/absence of P – X at topological distance 10 |

4329 | B10[F-F] | Presence/absence of F – F at topological distance 10 |

4330 | B10[F-Cl] | Presence/absence of F – Cl at topological distance 10 |

4331 | B10[F-Br] | Presence/absence of F – Br at topological distance 10 |

4332 | B10[F-I] | Presence/absence of F – I at topological distance 10 |

4333 | B10[F-B] | Presence/absence of F – B at topological distance 10 |

4334 | B10[F-Si] | Presence/absence of F – Si at topological distance 10 |

4335 | B10[F-X] | Presence/absence of F – X at topological distance 10 |

4336 | B10[Cl-Cl] | Presence/absence of Cl – Cl at topological distance 10 |

4337 | B10[Cl-Br] | Presence/absence of Cl – Br at topological distance 10 |

4338 | B10[Cl-I] | Presence/absence of Cl – I at topological distance 10 |

4339 | B10[Cl-B] | Presence/absence of Cl – B at topological distance 10 |

4340 | B10[Cl-Si] | Presence/absence of Cl – Si at topological distance 10 |

4341 | B10[Cl-X] | Presence/absence of Cl – X at topological distance 10 |

4342 | B10[Br-Br] | Presence/absence of Br – Br at topological distance 10 |

4343 | B10[Br-I] | Presence/absence of Br – I at topological distance 10 |

4344 | B10[Br-B] | Presence/absence of Br – B at topological distance 10 |

4345 | B10[Br-Si] | Presence/absence of Br – Si at topological distance 10 |

4346 | B10[Br-X] | Presence/absence of Br – X at topological distance 10 |

4347 | B10[I-I] | Presence/absence of I – I at topological distance 10 |

4348 | B10[I-B] | Presence/absence of I – B at topological distance 10 |

4349 | B10[I-Si] | Presence/absence of I – Si at topological distance 10 |

4350 | B10[I-X] | Presence/absence of I – X at topological distance 10 |

4351 | B10[B-B] | Presence/absence of B – B at topological distance 10 |

4352 | B10[B-Si] | Presence/absence of B – Si at topological distance 10 |

4353 | B10[B-X] | Presence/absence of B – X at topological distance 10 |

4354 | B10[Si-Si] | Presence/absence of Si – Si at topological distance 10 |

4355 | B10[Si-X] | Presence/absence of Si – X at topological distance 10 |

4356 | B10[X-X] | Presence/absence of X – X at topological distance 10 |

4357 | F01[C-C] | Frequency of C – C at topological distance 1 |

4358 | F01[C-N] | Frequency of C – N at topological distance 1 |

4359 | F01[C-O] | Frequency of C – O at topological distance 1 |

4360 | F01[C-S] | Frequency of C – S at topological distance 1 |

4361 | F01[C-P] | Frequency of C – P at topological distance 1 |

4362 | F01[C-F] | Frequency of C – F at topological distance 1 |

4363 | F01[C-Cl] | Frequency of C – Cl at topological distance 1 |

4364 | F01[C-Br] | Frequency of C – Br at topological distance 1 |

4365 | F01[C-I] | Frequency of C – I at topological distance 1 |

4366 | F01[C-B] | Frequency of C – B at topological distance 1 |

4367 | F01[C-Si] | Frequency of C – Si at topological distance 1 |

4368 | F01[C-X] | Frequency of C – X at topological distance 1 |

4369 | F01[N-N] | Frequency of N – N at topological distance 1 |

4370 | F01[N-O] | Frequency of N – O at topological distance 1 |

4371 | F01[N-S] | Frequency of N – S at topological distance 1 |

4372 | F01[N-P] | Frequency of N – P at topological distance 1 |

4373 | F01[N-F] | Frequency of N – F at topological distance 1 |

4374 | F01[N-Cl] | Frequency of N – Cl at topological distance 1 |

4375 | F01[N-Br] | Frequency of N – Br at topological distance 1 |

4376 | F01[N-I] | Frequency of N – I at topological distance 1 |

4377 | F01[N-B] | Frequency of N – B at topological distance 1 |

4378 | F01[N-Si] | Frequency of N – Si at topological distance 1 |

4379 | F01[N-X] | Frequency of N – X at topological distance 1 |

4380 | F01[O-O] | Frequency of O – O at topological distance 1 |

4381 | F01[O-S] | Frequency of O – S at topological distance 1 |

4382 | F01[O-P] | Frequency of O – P at topological distance 1 |

4383 | F01[O-F] | Frequency of O – F at topological distance 1 |

4384 | F01[O-Cl] | Frequency of O – Cl at topological distance 1 |

4385 | F01[O-Br] | Frequency of O – Br at topological distance 1 |

4386 | F01[O-I] | Frequency of O – I at topological distance 1 |

4387 | F01[O-B] | Frequency of O – B at topological distance 1 |

4388 | F01[O-Si] | Frequency of O – Si at topological distance 1 |

4389 | F01[O-X] | Frequency of O – X at topological distance 1 |

4390 | F01[S-S] | Frequency of S – S at topological distance 1 |

4391 | F01[S-P] | Frequency of S – P at topological distance 1 |

4392 | F01[S-F] | Frequency of S – F at topological distance 1 |

4393 | F01[S-Cl] | Frequency of S – Cl at topological distance 1 |

4394 | F01[S-Br] | Frequency of S – Br at topological distance 1 |

4395 | F01[S-I] | Frequency of S – I at topological distance 1 |

4396 | F01[S-B] | Frequency of S – B at topological distance 1 |

4397 | F01[S-Si] | Frequency of S – Si at topological distance 1 |

4398 | F01[S-X] | Frequency of S – X at topological distance 1 |

4399 | F01[P-P] | Frequency of P – P at topological distance 1 |

4400 | F01[P-F] | Frequency of P – F at topological distance 1 |

4401 | F01[P-Cl] | Frequency of P – Cl at topological distance 1 |

4402 | F01[P-Br] | Frequency of P – Br at topological distance 1 |

4403 | F01[P-I] | Frequency of P – I at topological distance 1 |

4404 | F01[P-B] | Frequency of P – B at topological distance 1 |

4405 | F01[P-Si] | Frequency of P – Si at topological distance 1 |

4406 | F01[P-X] | Frequency of P – X at topological distance 1 |

4407 | F01[F-F] | Frequency of F – F at topological distance 1 |

4408 | F01[F-Cl] | Frequency of F – Cl at topological distance 1 |

4409 | F01[F-Br] | Frequency of F – Br at topological distance 1 |

4410 | F01[F-I] | Frequency of F – I at topological distance 1 |

4411 | F01[F-B] | Frequency of F – B at topological distance 1 |

4412 | F01[F-Si] | Frequency of F – Si at topological distance 1 |

4413 | F01[F-X] | Frequency of F – X at topological distance 1 |

4414 | F01[Cl-Cl] | Frequency of Cl – Cl at topological distance 1 |

4415 | F01[Cl-Br] | Frequency of Cl – Br at topological distance 1 |

4416 | F01[Cl-I] | Frequency of Cl – I at topological distance 1 |

4417 | F01[Cl-B] | Frequency of Cl – B at topological distance 1 |

4418 | F01[Cl-Si] | Frequency of Cl – Si at topological distance 1 |

4419 | F01[Cl-X] | Frequency of Cl – X at topological distance 1 |

4420 | F01[Br-Br] | Frequency of Br – Br at topological distance 1 |

4421 | F01[Br-I] | Frequency of Br – I at topological distance 1 |

4422 | F01[Br-B] | Frequency of Br – B at topological distance 1 |

4423 | F01[Br-Si] | Frequency of Br – Si at topological distance 1 |

4424 | F01[Br-X] | Frequency of Br – X at topological distance 1 |

4425 | F01[I-I] | Frequency of I – I at topological distance 1 |

4426 | F01[I-B] | Frequency of I – B at topological distance 1 |

4427 | F01[I-Si] | Frequency of I – Si at topological distance 1 |

4428 | F01[I-X] | Frequency of I – X at topological distance 1 |

4429 | F01[B-B] | Frequency of B – B at topological distance 1 |

4430 | F01[B-Si] | Frequency of B – Si at topological distance 1 |

4431 | F01[B-X] | Frequency of B – X at topological distance 1 |

4432 | F01[Si-Si] | Frequency of Si – Si at topological distance 1 |

4433 | F01[Si-X] | Frequency of Si – X at topological distance 1 |

4434 | F01[X-X] | Frequency of X – X at topological distance 1 |

4435 | F02[C-C] | Frequency of C – C at topological distance 2 |

4436 | F02[C-N] | Frequency of C – N at topological distance 2 |

4437 | F02[C-O] | Frequency of C – O at topological distance 2 |

4438 | F02[C-S] | Frequency of C – S at topological distance 2 |

4439 | F02[C-P] | Frequency of C – P at topological distance 2 |

4440 | F02[C-F] | Frequency of C – F at topological distance 2 |

4441 | F02[C-Cl] | Frequency of C – Cl at topological distance 2 |

4442 | F02[C-Br] | Frequency of C – Br at topological distance 2 |

4443 | F02[C-I] | Frequency of C – I at topological distance 2 |

4444 | F02[C-B] | Frequency of C – B at topological distance 2 |

4445 | F02[C-Si] | Frequency of C – Si at topological distance 2 |

4446 | F02[C-X] | Frequency of C – X at topological distance 2 |

4447 | F02[N-N] | Frequency of N – N at topological distance 2 |

4448 | F02[N-O] | Frequency of N – O at topological distance 2 |

4449 | F02[N-S] | Frequency of N – S at topological distance 2 |

4450 | F02[N-P] | Frequency of N – P at topological distance 2 |

4451 | F02[N-F] | Frequency of N – F at topological distance 2 |

4452 | F02[N-Cl] | Frequency of N – Cl at topological distance 2 |

4453 | F02[N-Br] | Frequency of N – Br at topological distance 2 |

4454 | F02[N-I] | Frequency of N – I at topological distance 2 |

4455 | F02[N-B] | Frequency of N – B at topological distance 2 |

4456 | F02[N-Si] | Frequency of N – Si at topological distance 2 |

4457 | F02[N-X] | Frequency of N – X at topological distance 2 |

4458 | F02[O-O] | Frequency of O – O at topological distance 2 |

4459 | F02[O-S] | Frequency of O – S at topological distance 2 |

4460 | F02[O-P] | Frequency of O – P at topological distance 2 |

4461 | F02[O-F] | Frequency of O – F at topological distance 2 |

4462 | F02[O-Cl] | Frequency of O – Cl at topological distance 2 |

4463 | F02[O-Br] | Frequency of O – Br at topological distance 2 |

4464 | F02[O-I] | Frequency of O – I at topological distance 2 |

4465 | F02[O-B] | Frequency of O – B at topological distance 2 |

4466 | F02[O-Si] | Frequency of O – Si at topological distance 2 |

4467 | F02[O-X] | Frequency of O – X at topological distance 2 |

4468 | F02[S-S] | Frequency of S – S at topological distance 2 |

4469 | F02[S-P] | Frequency of S – P at topological distance 2 |

4470 | F02[S-F] | Frequency of S – F at topological distance 2 |

4471 | F02[S-Cl] | Frequency of S – Cl at topological distance 2 |

4472 | F02[S-Br] | Frequency of S – Br at topological distance 2 |

4473 | F02[S-I] | Frequency of S – I at topological distance 2 |

4474 | F02[S-B] | Frequency of S – B at topological distance 2 |

4475 | F02[S-Si] | Frequency of S – Si at topological distance 2 |

4476 | F02[S-X] | Frequency of S – X at topological distance 2 |

4477 | F02[P-P] | Frequency of P – P at topological distance 2 |

4478 | F02[P-F] | Frequency of P – F at topological distance 2 |

4479 | F02[P-Cl] | Frequency of P – Cl at topological distance 2 |

4480 | F02[P-Br] | Frequency of P – Br at topological distance 2 |

4481 | F02[P-I] | Frequency of P – I at topological distance 2 |

4482 | F02[P-B] | Frequency of P – B at topological distance 2 |

4483 | F02[P-Si] | Frequency of P – Si at topological distance 2 |

4484 | F02[P-X] | Frequency of P – X at topological distance 2 |

4485 | F02[F-F] | Frequency of F – F at topological distance 2 |

4486 | F02[F-Cl] | Frequency of F – Cl at topological distance 2 |

4487 | F02[F-Br] | Frequency of F – Br at topological distance 2 |

4488 | F02[F-I] | Frequency of F – I at topological distance 2 |

4489 | F02[F-B] | Frequency of F – B at topological distance 2 |

4490 | F02[F-Si] | Frequency of F – Si at topological distance 2 |

4491 | F02[F-X] | Frequency of F – X at topological distance 2 |

4492 | F02[Cl-Cl] | Frequency of Cl – Cl at topological distance 2 |

4493 | F02[Cl-Br] | Frequency of Cl – Br at topological distance 2 |

4494 | F02[Cl-I] | Frequency of Cl – I at topological distance 2 |

4495 | F02[Cl-B] | Frequency of Cl – B at topological distance 2 |

4496 | F02[Cl-Si] | Frequency of Cl – Si at topological distance 2 |

4497 | F02[Cl-X] | Frequency of Cl – X at topological distance 2 |

4498 | F02[Br-Br] | Frequency of Br – Br at topological distance 2 |

4499 | F02[Br-I] | Frequency of Br – I at topological distance 2 |

4500 | F02[Br-B] | Frequency of Br – B at topological distance 2 |

4501 | F02[Br-Si] | Frequency of Br – Si at topological distance 2 |

4502 | F02[Br-X] | Frequency of Br – X at topological distance 2 |

4503 | F02[I-I] | Frequency of I – I at topological distance 2 |

4504 | F02[I-B] | Frequency of I – B at topological distance 2 |

4505 | F02[I-Si] | Frequency of I – Si at topological distance 2 |

4506 | F02[I-X] | Frequency of I – X at topological distance 2 |

4507 | F02[B-B] | Frequency of B – B at topological distance 2 |

4508 | F02[B-Si] | Frequency of B – Si at topological distance 2 |

4509 | F02[B-X] | Frequency of B – X at topological distance 2 |

4510 | F02[Si-Si] | Frequency of Si – Si at topological distance 2 |

4511 | F02[Si-X] | Frequency of Si – X at topological distance 2 |

4512 | F02[X-X] | Frequency of X – X at topological distance 2 |

4513 | F03[C-C] | Frequency of C – C at topological distance 3 |

4514 | F03[C-N] | Frequency of C – N at topological distance 3 |

4515 | F03[C-O] | Frequency of C – O at topological distance 3 |

4516 | F03[C-S] | Frequency of C – S at topological distance 3 |

4517 | F03[C-P] | Frequency of C – P at topological distance 3 |

4518 | F03[C-F] | Frequency of C – F at topological distance 3 |

4519 | F03[C-Cl] | Frequency of C – Cl at topological distance 3 |

4520 | F03[C-Br] | Frequency of C – Br at topological distance 3 |

4521 | F03[C-I] | Frequency of C – I at topological distance 3 |

4522 | F03[C-B] | Frequency of C – B at topological distance 3 |

4523 | F03[C-Si] | Frequency of C – Si at topological distance 3 |

4524 | F03[C-X] | Frequency of C – X at topological distance 3 |

4525 | F03[N-N] | Frequency of N – N at topological distance 3 |

4526 | F03[N-O] | Frequency of N – O at topological distance 3 |

4527 | F03[N-S] | Frequency of N – S at topological distance 3 |

4528 | F03[N-P] | Frequency of N – P at topological distance 3 |

4529 | F03[N-F] | Frequency of N – F at topological distance 3 |

4530 | F03[N-Cl] | Frequency of N – Cl at topological distance 3 |

4531 | F03[N-Br] | Frequency of N – Br at topological distance 3 |

4532 | F03[N-I] | Frequency of N – I at topological distance 3 |

4533 | F03[N-B] | Frequency of N – B at topological distance 3 |

4534 | F03[N-Si] | Frequency of N – Si at topological distance 3 |

4535 | F03[N-X] | Frequency of N – X at topological distance 3 |

4536 | F03[O-O] | Frequency of O – O at topological distance 3 |

4537 | F03[O-S] | Frequency of O – S at topological distance 3 |

4538 | F03[O-P] | Frequency of O – P at topological distance 3 |

4539 | F03[O-F] | Frequency of O – F at topological distance 3 |

4540 | F03[O-Cl] | Frequency of O – Cl at topological distance 3 |

4541 | F03[O-Br] | Frequency of O – Br at topological distance 3 |

4542 | F03[O-I] | Frequency of O – I at topological distance 3 |

4543 | F03[O-B] | Frequency of O – B at topological distance 3 |

4544 | F03[O-Si] | Frequency of O – Si at topological distance 3 |

4545 | F03[O-X] | Frequency of O – X at topological distance 3 |

4546 | F03[S-S] | Frequency of S – S at topological distance 3 |

4547 | F03[S-P] | Frequency of S – P at topological distance 3 |

4548 | F03[S-F] | Frequency of S – F at topological distance 3 |

4549 | F03[S-Cl] | Frequency of S – Cl at topological distance 3 |

4550 | F03[S-Br] | Frequency of S – Br at topological distance 3 |

4551 | F03[S-I] | Frequency of S – I at topological distance 3 |

4552 | F03[S-B] | Frequency of S – B at topological distance 3 |

4553 | F03[S-Si] | Frequency of S – Si at topological distance 3 |

4554 | F03[S-X] | Frequency of S – X at topological distance 3 |

4555 | F03[P-P] | Frequency of P – P at topological distance 3 |

4556 | F03[P-F] | Frequency of P – F at topological distance 3 |

4557 | F03[P-Cl] | Frequency of P – Cl at topological distance 3 |

4558 | F03[P-Br] | Frequency of P – Br at topological distance 3 |

4559 | F03[P-I] | Frequency of P – I at topological distance 3 |

4560 | F03[P-B] | Frequency of P – B at topological distance 3 |

4561 | F03[P-Si] | Frequency of P – Si at topological distance 3 |

4562 | F03[P-X] | Frequency of P – X at topological distance 3 |

4563 | F03[F-F] | Frequency of F – F at topological distance 3 |

4564 | F03[F-Cl] | Frequency of F – Cl at topological distance 3 |

4565 | F03[F-Br] | Frequency of F – Br at topological distance 3 |

4566 | F03[F-I] | Frequency of F – I at topological distance 3 |

4567 | F03[F-B] | Frequency of F – B at topological distance 3 |

4568 | F03[F-Si] | Frequency of F – Si at topological distance 3 |

4569 | F03[F-X] | Frequency of F – X at topological distance 3 |

4570 | F03[Cl-Cl] | Frequency of Cl – Cl at topological distance 3 |

4571 | F03[Cl-Br] | Frequency of Cl – Br at topological distance 3 |

4572 | F03[Cl-I] | Frequency of Cl – I at topological distance 3 |

4573 | F03[Cl-B] | Frequency of Cl – B at topological distance 3 |

4574 | F03[Cl-Si] | Frequency of Cl – Si at topological distance 3 |

4575 | F03[Cl-X] | Frequency of Cl – X at topological distance 3 |

4576 | F03[Br-Br] | Frequency of Br – Br at topological distance 3 |

4577 | F03[Br-I] | Frequency of Br – I at topological distance 3 |

4578 | F03[Br-B] | Frequency of Br – B at topological distance 3 |

4579 | F03[Br-Si] | Frequency of Br – Si at topological distance 3 |

4580 | F03[Br-X] | Frequency of Br – X at topological distance 3 |

4581 | F03[I-I] | Frequency of I – I at topological distance 3 |

4582 | F03[I-B] | Frequency of I – B at topological distance 3 |

4583 | F03[I-Si] | Frequency of I – Si at topological distance 3 |

4584 | F03[I-X] | Frequency of I – X at topological distance 3 |

4585 | F03[B-B] | Frequency of B – B at topological distance 3 |

4586 | F03[B-Si] | Frequency of B – Si at topological distance 3 |

4587 | F03[B-X] | Frequency of B – X at topological distance 3 |

4588 | F03[Si-Si] | Frequency of Si – Si at topological distance 3 |

4589 | F03[Si-X] | Frequency of Si – X at topological distance 3 |

4590 | F03[X-X] | Frequency of X – X at topological distance 3 |

4591 | F04[C-C] | Frequency of C – C at topological distance 4 |

4592 | F04[C-N] | Frequency of C – N at topological distance 4 |

4593 | F04[C-O] | Frequency of C – O at topological distance 4 |

4594 | F04[C-S] | Frequency of C – S at topological distance 4 |

4595 | F04[C-P] | Frequency of C – P at topological distance 4 |

4596 | F04[C-F] | Frequency of C – F at topological distance 4 |

4597 | F04[C-Cl] | Frequency of C – Cl at topological distance 4 |

4598 | F04[C-Br] | Frequency of C – Br at topological distance 4 |

4599 | F04[C-I] | Frequency of C – I at topological distance 4 |

4600 | F04[C-B] | Frequency of C – B at topological distance 4 |

4601 | F04[C-Si] | Frequency of C – Si at topological distance 4 |

4602 | F04[C-X] | Frequency of C – X at topological distance 4 |

4603 | F04[N-N] | Frequency of N – N at topological distance 4 |

4604 | F04[N-O] | Frequency of N – O at topological distance 4 |

4605 | F04[N-S] | Frequency of N – S at topological distance 4 |

4606 | F04[N-P] | Frequency of N – P at topological distance 4 |

4607 | F04[N-F] | Frequency of N – F at topological distance 4 |

4608 | F04[N-Cl] | Frequency of N – Cl at topological distance 4 |

4609 | F04[N-Br] | Frequency of N – Br at topological distance 4 |

4610 | F04[N-I] | Frequency of N – I at topological distance 4 |

4611 | F04[N-B] | Frequency of N – B at topological distance 4 |

4612 | F04[N-Si] | Frequency of N – Si at topological distance 4 |

4613 | F04[N-X] | Frequency of N – X at topological distance 4 |

4614 | F04[O-O] | Frequency of O – O at topological distance 4 |

4615 | F04[O-S] | Frequency of O – S at topological distance 4 |

4616 | F04[O-P] | Frequency of O – P at topological distance 4 |

4617 | F04[O-F] | Frequency of O – F at topological distance 4 |

4618 | F04[O-Cl] | Frequency of O – Cl at topological distance 4 |

4619 | F04[O-Br] | Frequency of O – Br at topological distance 4 |

4620 | F04[O-I] | Frequency of O – I at topological distance 4 |

4621 | F04[O-B] | Frequency of O – B at topological distance 4 |

4622 | F04[O-Si] | Frequency of O – Si at topological distance 4 |

4623 | F04[O-X] | Frequency of O – X at topological distance 4 |

4624 | F04[S-S] | Frequency of S – S at topological distance 4 |

4625 | F04[S-P] | Frequency of S – P at topological distance 4 |

4626 | F04[S-F] | Frequency of S – F at topological distance 4 |

4627 | F04[S-Cl] | Frequency of S – Cl at topological distance 4 |

4628 | F04[S-Br] | Frequency of S – Br at topological distance 4 |

4629 | F04[S-I] | Frequency of S – I at topological distance 4 |

4630 | F04[S-B] | Frequency of S – B at topological distance 4 |

4631 | F04[S-Si] | Frequency of S – Si at topological distance 4 |

4632 | F04[S-X] | Frequency of S – X at topological distance 4 |

4633 | F04[P-P] | Frequency of P – P at topological distance 4 |

4634 | F04[P-F] | Frequency of P – F at topological distance 4 |

4635 | F04[P-Cl] | Frequency of P – Cl at topological distance 4 |

4636 | F04[P-Br] | Frequency of P – Br at topological distance 4 |

4637 | F04[P-I] | Frequency of P – I at topological distance 4 |

4638 | F04[P-B] | Frequency of P – B at topological distance 4 |

4639 | F04[P-Si] | Frequency of P – Si at topological distance 4 |

4640 | F04[P-X] | Frequency of P – X at topological distance 4 |

4641 | F04[F-F] | Frequency of F – F at topological distance 4 |

4642 | F04[F-Cl] | Frequency of F – Cl at topological distance 4 |

4643 | F04[F-Br] | Frequency of F – Br at topological distance 4 |

4644 | F04[F-I] | Frequency of F – I at topological distance 4 |

4645 | F04[F-B] | Frequency of F – B at topological distance 4 |

4646 | F04[F-Si] | Frequency of F – Si at topological distance 4 |

4647 | F04[F-X] | Frequency of F – X at topological distance 4 |

4648 | F04[Cl-Cl] | Frequency of Cl – Cl at topological distance 4 |

4649 | F04[Cl-Br] | Frequency of Cl – Br at topological distance 4 |

4650 | F04[Cl-I] | Frequency of Cl – I at topological distance 4 |

4651 | F04[Cl-B] | Frequency of Cl – B at topological distance 4 |

4652 | F04[Cl-Si] | Frequency of Cl – Si at topological distance 4 |

4653 | F04[Cl-X] | Frequency of Cl – X at topological distance 4 |

4654 | F04[Br-Br] | Frequency of Br – Br at topological distance 4 |

4655 | F04[Br-I] | Frequency of Br – I at topological distance 4 |

4656 | F04[Br-B] | Frequency of Br – B at topological distance 4 |

4657 | F04[Br-Si] | Frequency of Br – Si at topological distance 4 |

4658 | F04[Br-X] | Frequency of Br – X at topological distance 4 |

4659 | F04[I-I] | Frequency of I – I at topological distance 4 |

4660 | F04[I-B] | Frequency of I – B at topological distance 4 |

4661 | F04[I-Si] | Frequency of I – Si at topological distance 4 |

4662 | F04[I-X] | Frequency of I – X at topological distance 4 |

4663 | F04[B-B] | Frequency of B – B at topological distance 4 |

4664 | F04[B-Si] | Frequency of B – Si at topological distance 4 |

4665 | F04[B-X] | Frequency of B – X at topological distance 4 |

4666 | F04[Si-Si] | Frequency of Si – Si at topological distance 4 |

4667 | F04[Si-X] | Frequency of Si – X at topological distance 4 |

4668 | F04[X-X] | Frequency of X – X at topological distance 4 |

4669 | F05[C-C] | Frequency of C – C at topological distance 5 |

4670 | F05[C-N] | Frequency of C – N at topological distance 5 |

4671 | F05[C-O] | Frequency of C – O at topological distance 5 |

4672 | F05[C-S] | Frequency of C – S at topological distance 5 |

4673 | F05[C-P] | Frequency of C – P at topological distance 5 |

4674 | F05[C-F] | Frequency of C – F at topological distance 5 |

4675 | F05[C-Cl] | Frequency of C – Cl at topological distance 5 |

4676 | F05[C-Br] | Frequency of C – Br at topological distance 5 |

4677 | F05[C-I] | Frequency of C – I at topological distance 5 |

4678 | F05[C-B] | Frequency of C – B at topological distance 5 |

4679 | F05[C-Si] | Frequency of C – Si at topological distance 5 |

4680 | F05[C-X] | Frequency of C – X at topological distance 5 |

4681 | F05[N-N] | Frequency of N – N at topological distance 5 |

4682 | F05[N-O] | Frequency of N – O at topological distance 5 |

4683 | F05[N-S] | Frequency of N – S at topological distance 5 |

4684 | F05[N-P] | Frequency of N – P at topological distance 5 |

4685 | F05[N-F] | Frequency of N – F at topological distance 5 |

4686 | F05[N-Cl] | Frequency of N – Cl at topological distance 5 |

4687 | F05[N-Br] | Frequency of N – Br at topological distance 5 |

4688 | F05[N-I] | Frequency of N – I at topological distance 5 |

4689 | F05[N-B] | Frequency of N – B at topological distance 5 |

4690 | F05[N-Si] | Frequency of N – Si at topological distance 5 |

4691 | F05[N-X] | Frequency of N – X at topological distance 5 |

4692 | F05[O-O] | Frequency of O – O at topological distance 5 |

4693 | F05[O-S] | Frequency of O – S at topological distance 5 |

4694 | F05[O-P] | Frequency of O – P at topological distance 5 |

4695 | F05[O-F] | Frequency of O – F at topological distance 5 |

4696 | F05[O-Cl] | Frequency of O – Cl at topological distance 5 |

4697 | F05[O-Br] | Frequency of O – Br at topological distance 5 |

4698 | F05[O-I] | Frequency of O – I at topological distance 5 |

4699 | F05[O-B] | Frequency of O – B at topological distance 5 |

4700 | F05[O-Si] | Frequency of O – Si at topological distance 5 |

4701 | F05[O-X] | Frequency of O – X at topological distance 5 |

4702 | F05[S-S] | Frequency of S – S at topological distance 5 |

4703 | F05[S-P] | Frequency of S – P at topological distance 5 |

4704 | F05[S-F] | Frequency of S – F at topological distance 5 |

4705 | F05[S-Cl] | Frequency of S – Cl at topological distance 5 |

4706 | F05[S-Br] | Frequency of S – Br at topological distance 5 |

4707 | F05[S-I] | Frequency of S – I at topological distance 5 |

4708 | F05[S-B] | Frequency of S – B at topological distance 5 |

4709 | F05[S-Si] | Frequency of S – Si at topological distance 5 |

4710 | F05[S-X] | Frequency of S – X at topological distance 5 |

4711 | F05[P-P] | Frequency of P – P at topological distance 5 |

4712 | F05[P-F] | Frequency of P – F at topological distance 5 |

4713 | F05[P-Cl] | Frequency of P – Cl at topological distance 5 |

4714 | F05[P-Br] | Frequency of P – Br at topological distance 5 |

4715 | F05[P-I] | Frequency of P – I at topological distance 5 |

4716 | F05[P-B] | Frequency of P – B at topological distance 5 |

4717 | F05[P-Si] | Frequency of P – Si at topological distance 5 |

4718 | F05[P-X] | Frequency of P – X at topological distance 5 |

4719 | F05[F-F] | Frequency of F – F at topological distance 5 |

4720 | F05[F-Cl] | Frequency of F – Cl at topological distance 5 |

4721 | F05[F-Br] | Frequency of F – Br at topological distance 5 |

4722 | F05[F-I] | Frequency of F – I at topological distance 5 |

4723 | F05[F-B] | Frequency of F – B at topological distance 5 |

4724 | F05[F-Si] | Frequency of F – Si at topological distance 5 |

4725 | F05[F-X] | Frequency of F – X at topological distance 5 |

4726 | F05[Cl-Cl] | Frequency of Cl – Cl at topological distance 5 |

4727 | F05[Cl-Br] | Frequency of Cl – Br at topological distance 5 |

4728 | F05[Cl-I] | Frequency of Cl – I at topological distance 5 |

4729 | F05[Cl-B] | Frequency of Cl – B at topological distance 5 |

4730 | F05[Cl-Si] | Frequency of Cl – Si at topological distance 5 |

4731 | F05[Cl-X] | Frequency of Cl – X at topological distance 5 |

4732 | F05[Br-Br] | Frequency of Br – Br at topological distance 5 |

4733 | F05[Br-I] | Frequency of Br – I at topological distance 5 |

4734 | F05[Br-B] | Frequency of Br – B at topological distance 5 |

4735 | F05[Br-Si] | Frequency of Br – Si at topological distance 5 |

4736 | F05[Br-X] | Frequency of Br – X at topological distance 5 |

4737 | F05[I-I] | Frequency of I – I at topological distance 5 |

4738 | F05[I-B] | Frequency of I – B at topological distance 5 |

4739 | F05[I-Si] | Frequency of I – Si at topological distance 5 |

4740 | F05[I-X] | Frequency of I – X at topological distance 5 |

4741 | F05[B-B] | Frequency of B – B at topological distance 5 |

4742 | F05[B-Si] | Frequency of B – Si at topological distance 5 |

4743 | F05[B-X] | Frequency of B – X at topological distance 5 |

4744 | F05[Si-Si] | Frequency of Si – Si at topological distance 5 |

4745 | F05[Si-X] | Frequency of Si – X at topological distance 5 |

4746 | F05[X-X] | Frequency of X – X at topological distance 5 |

4747 | F06[C-C] | Frequency of C – C at topological distance 6 |

4748 | F06[C-N] | Frequency of C – N at topological distance 6 |

4749 | F06[C-O] | Frequency of C – O at topological distance 6 |

4750 | F06[C-S] | Frequency of C – S at topological distance 6 |

4751 | F06[C-P] | Frequency of C – P at topological distance 6 |

4752 | F06[C-F] | Frequency of C – F at topological distance 6 |

4753 | F06[C-Cl] | Frequency of C – Cl at topological distance 6 |

4754 | F06[C-Br] | Frequency of C – Br at topological distance 6 |

4755 | F06[C-I] | Frequency of C – I at topological distance 6 |

4756 | F06[C-B] | Frequency of C – B at topological distance 6 |

4757 | F06[C-Si] | Frequency of C – Si at topological distance 6 |

4758 | F06[C-X] | Frequency of C – X at topological distance 6 |

4759 | F06[N-N] | Frequency of N – N at topological distance 6 |

4760 | F06[N-O] | Frequency of N – O at topological distance 6 |

4761 | F06[N-S] | Frequency of N – S at topological distance 6 |

4762 | F06[N-P] | Frequency of N – P at topological distance 6 |

4763 | F06[N-F] | Frequency of N – F at topological distance 6 |

4764 | F06[N-Cl] | Frequency of N – Cl at topological distance 6 |

4765 | F06[N-Br] | Frequency of N – Br at topological distance 6 |

4766 | F06[N-I] | Frequency of N – I at topological distance 6 |

4767 | F06[N-B] | Frequency of N – B at topological distance 6 |

4768 | F06[N-Si] | Frequency of N – Si at topological distance 6 |

4769 | F06[N-X] | Frequency of N – X at topological distance 6 |

4770 | F06[O-O] | Frequency of O – O at topological distance 6 |

4771 | F06[O-S] | Frequency of O – S at topological distance 6 |

4772 | F06[O-P] | Frequency of O – P at topological distance 6 |

4773 | F06[O-F] | Frequency of O – F at topological distance 6 |

4774 | F06[O-Cl] | Frequency of O – Cl at topological distance 6 |

4775 | F06[O-Br] | Frequency of O – Br at topological distance 6 |

4776 | F06[O-I] | Frequency of O – I at topological distance 6 |

4777 | F06[O-B] | Frequency of O – B at topological distance 6 |

4778 | F06[O-Si] | Frequency of O – Si at topological distance 6 |

4779 | F06[O-X] | Frequency of O – X at topological distance 6 |

4780 | F06[S-S] | Frequency of S – S at topological distance 6 |

4781 | F06[S-P] | Frequency of S – P at topological distance 6 |

4782 | F06[S-F] | Frequency of S – F at topological distance 6 |

4783 | F06[S-Cl] | Frequency of S – Cl at topological distance 6 |

4784 | F06[S-Br] | Frequency of S – Br at topological distance 6 |

4785 | F06[S-I] | Frequency of S – I at topological distance 6 |

4786 | F06[S-B] | Frequency of S – B at topological distance 6 |

4787 | F06[S-Si] | Frequency of S – Si at topological distance 6 |

4788 | F06[S-X] | Frequency of S – X at topological distance 6 |

4789 | F06[P-P] | Frequency of P – P at topological distance 6 |

4790 | F06[P-F] | Frequency of P – F at topological distance 6 |

4791 | F06[P-Cl] | Frequency of P – Cl at topological distance 6 |

4792 | F06[P-Br] | Frequency of P – Br at topological distance 6 |

4793 | F06[P-I] | Frequency of P – I at topological distance 6 |

4794 | F06[P-B] | Frequency of P – B at topological distance 6 |

4795 | F06[P-Si] | Frequency of P – Si at topological distance 6 |

4796 | F06[P-X] | Frequency of P – X at topological distance 6 |

4797 | F06[F-F] | Frequency of F – F at topological distance 6 |

4798 | F06[F-Cl] | Frequency of F – Cl at topological distance 6 |

4799 | F06[F-Br] | Frequency of F – Br at topological distance 6 |

4800 | F06[F-I] | Frequency of F – I at topological distance 6 |

4801 | F06[F-B] | Frequency of F – B at topological distance 6 |

4802 | F06[F-Si] | Frequency of F – Si at topological distance 6 |

4803 | F06[F-X] | Frequency of F – X at topological distance 6 |

4804 | F06[Cl-Cl] | Frequency of Cl – Cl at topological distance 6 |

4805 | F06[Cl-Br] | Frequency of Cl – Br at topological distance 6 |

4806 | F06[Cl-I] | Frequency of Cl – I at topological distance 6 |

4807 | F06[Cl-B] | Frequency of Cl – B at topological distance 6 |

4808 | F06[Cl-Si] | Frequency of Cl – Si at topological distance 6 |

4809 | F06[Cl-X] | Frequency of Cl – X at topological distance 6 |

4810 | F06[Br-Br] | Frequency of Br – Br at topological distance 6 |

4811 | F06[Br-I] | Frequency of Br – I at topological distance 6 |

4812 | F06[Br-B] | Frequency of Br – B at topological distance 6 |

4813 | F06[Br-Si] | Frequency of Br – Si at topological distance 6 |

4814 | F06[Br-X] | Frequency of Br – X at topological distance 6 |

4815 | F06[I-I] | Frequency of I – I at topological distance 6 |

4816 | F06[I-B] | Frequency of I – B at topological distance 6 |

4817 | F06[I-Si] | Frequency of I – Si at topological distance 6 |

4818 | F06[I-X] | Frequency of I – X at topological distance 6 |

4819 | F06[B-B] | Frequency of B – B at topological distance 6 |

4820 | F06[B-Si] | Frequency of B – Si at topological distance 6 |

4821 | F06[B-X] | Frequency of B – X at topological distance 6 |

4822 | F06[Si-Si] | Frequency of Si – Si at topological distance 6 |

4823 | F06[Si-X] | Frequency of Si – X at topological distance 6 |

4824 | F06[X-X] | Frequency of X – X at topological distance 6 |

4825 | F07[C-C] | Frequency of C – C at topological distance 7 |

4826 | F07[C-N] | Frequency of C – N at topological distance 7 |

4827 | F07[C-O] | Frequency of C – O at topological distance 7 |

4828 | F07[C-S] | Frequency of C – S at topological distance 7 |

4829 | F07[C-P] | Frequency of C – P at topological distance 7 |

4830 | F07[C-F] | Frequency of C – F at topological distance 7 |

4831 | F07[C-Cl] | Frequency of C – Cl at topological distance 7 |

4832 | F07[C-Br] | Frequency of C – Br at topological distance 7 |

4833 | F07[C-I] | Frequency of C – I at topological distance 7 |

4834 | F07[C-B] | Frequency of C – B at topological distance 7 |

4835 | F07[C-Si] | Frequency of C – Si at topological distance 7 |

4836 | F07[C-X] | Frequency of C – X at topological distance 7 |

4837 | F07[N-N] | Frequency of N – N at topological distance 7 |

4838 | F07[N-O] | Frequency of N – O at topological distance 7 |

4839 | F07[N-S] | Frequency of N – S at topological distance 7 |

4840 | F07[N-P] | Frequency of N – P at topological distance 7 |

4841 | F07[N-F] | Frequency of N – F at topological distance 7 |

4842 | F07[N-Cl] | Frequency of N – Cl at topological distance 7 |

4843 | F07[N-Br] | Frequency of N – Br at topological distance 7 |

4844 | F07[N-I] | Frequency of N – I at topological distance 7 |

4845 | F07[N-B] | Frequency of N – B at topological distance 7 |

4846 | F07[N-Si] | Frequency of N – Si at topological distance 7 |

4847 | F07[N-X] | Frequency of N – X at topological distance 7 |

4848 | F07[O-O] | Frequency of O – O at topological distance 7 |

4849 | F07[O-S] | Frequency of O – S at topological distance 7 |

4850 | F07[O-P] | Frequency of O – P at topological distance 7 |

4851 | F07[O-F] | Frequency of O – F at topological distance 7 |

4852 | F07[O-Cl] | Frequency of O – Cl at topological distance 7 |

4853 | F07[O-Br] | Frequency of O – Br at topological distance 7 |

4854 | F07[O-I] | Frequency of O – I at topological distance 7 |

4855 | F07[O-B] | Frequency of O – B at topological distance 7 |

4856 | F07[O-Si] | Frequency of O – Si at topological distance 7 |

4857 | F07[O-X] | Frequency of O – X at topological distance 7 |

4858 | F07[S-S] | Frequency of S – S at topological distance 7 |

4859 | F07[S-P] | Frequency of S – P at topological distance 7 |

4860 | F07[S-F] | Frequency of S – F at topological distance 7 |

4861 | F07[S-Cl] | Frequency of S – Cl at topological distance 7 |

4862 | F07[S-Br] | Frequency of S – Br at topological distance 7 |

4863 | F07[S-I] | Frequency of S – I at topological distance 7 |

4864 | F07[S-B] | Frequency of S – B at topological distance 7 |

4865 | F07[S-Si] | Frequency of S – Si at topological distance 7 |

4866 | F07[S-X] | Frequency of S – X at topological distance 7 |

4867 | F07[P-P] | Frequency of P – P at topological distance 7 |

4868 | F07[P-F] | Frequency of P – F at topological distance 7 |

4869 | F07[P-Cl] | Frequency of P – Cl at topological distance 7 |

4870 | F07[P-Br] | Frequency of P – Br at topological distance 7 |

4871 | F07[P-I] | Frequency of P – I at topological distance 7 |

4872 | F07[P-B] | Frequency of P – B at topological distance 7 |

4873 | F07[P-Si] | Frequency of P – Si at topological distance 7 |

4874 | F07[P-X] | Frequency of P – X at topological distance 7 |

4875 | F07[F-F] | Frequency of F – F at topological distance 7 |

4876 | F07[F-Cl] | Frequency of F – Cl at topological distance 7 |

4877 | F07[F-Br] | Frequency of F – Br at topological distance 7 |

4878 | F07[F-I] | Frequency of F – I at topological distance 7 |

4879 | F07[F-B] | Frequency of F – B at topological distance 7 |

4880 | F07[F-Si] | Frequency of F – Si at topological distance 7 |

4881 | F07[F-X] | Frequency of F – X at topological distance 7 |

4882 | F07[Cl-Cl] | Frequency of Cl – Cl at topological distance 7 |

4883 | F07[Cl-Br] | Frequency of Cl – Br at topological distance 7 |

4884 | F07[Cl-I] | Frequency of Cl – I at topological distance 7 |

4885 | F07[Cl-B] | Frequency of Cl – B at topological distance 7 |

4886 | F07[Cl-Si] | Frequency of Cl – Si at topological distance 7 |

4887 | F07[Cl-X] | Frequency of Cl – X at topological distance 7 |

4888 | F07[Br-Br] | Frequency of Br – Br at topological distance 7 |

4889 | F07[Br-I] | Frequency of Br – I at topological distance 7 |

4890 | F07[Br-B] | Frequency of Br – B at topological distance 7 |

4891 | F07[Br-Si] | Frequency of Br – Si at topological distance 7 |

4892 | F07[Br-X] | Frequency of Br – X at topological distance 7 |

4893 | F07[I-I] | Frequency of I – I at topological distance 7 |

4894 | F07[I-B] | Frequency of I – B at topological distance 7 |

4895 | F07[I-Si] | Frequency of I – Si at topological distance 7 |

4896 | F07[I-X] | Frequency of I – X at topological distance 7 |

4897 | F07[B-B] | Frequency of B – B at topological distance 7 |

4898 | F07[B-Si] | Frequency of B – Si at topological distance 7 |

4899 | F07[B-X] | Frequency of B – X at topological distance 7 |

4900 | F07[Si-Si] | Frequency of Si – Si at topological distance 7 |

4901 | F07[Si-X] | Frequency of Si – X at topological distance 7 |

4902 | F07[X-X] | Frequency of X – X at topological distance 7 |

4903 | F08[C-C] | Frequency of C – C at topological distance 8 |

4904 | F08[C-N] | Frequency of C – N at topological distance 8 |

4905 | F08[C-O] | Frequency of C – O at topological distance 8 |

4906 | F08[C-S] | Frequency of C – S at topological distance 8 |

4907 | F08[C-P] | Frequency of C – P at topological distance 8 |

4908 | F08[C-F] | Frequency of C – F at topological distance 8 |

4909 | F08[C-Cl] | Frequency of C – Cl at topological distance 8 |

4910 | F08[C-Br] | Frequency of C – Br at topological distance 8 |

4911 | F08[C-I] | Frequency of C – I at topological distance 8 |

4912 | F08[C-B] | Frequency of C – B at topological distance 8 |

4913 | F08[C-Si] | Frequency of C – Si at topological distance 8 |

4914 | F08[C-X] | Frequency of C – X at topological distance 8 |

4915 | F08[N-N] | Frequency of N – N at topological distance 8 |

4916 | F08[N-O] | Frequency of N – O at topological distance 8 |

4917 | F08[N-S] | Frequency of N – S at topological distance 8 |

4918 | F08[N-P] | Frequency of N – P at topological distance 8 |

4919 | F08[N-F] | Frequency of N – F at topological distance 8 |

4920 | F08[N-Cl] | Frequency of N – Cl at topological distance 8 |

4921 | F08[N-Br] | Frequency of N – Br at topological distance 8 |

4922 | F08[N-I] | Frequency of N – I at topological distance 8 |

4923 | F08[N-B] | Frequency of N – B at topological distance 8 |

4924 | F08[N-Si] | Frequency of N – Si at topological distance 8 |

4925 | F08[N-X] | Frequency of N – X at topological distance 8 |

4926 | F08[O-O] | Frequency of O – O at topological distance 8 |

4927 | F08[O-S] | Frequency of O – S at topological distance 8 |

4928 | F08[O-P] | Frequency of O – P at topological distance 8 |

4929 | F08[O-F] | Frequency of O – F at topological distance 8 |

4930 | F08[O-Cl] | Frequency of O – Cl at topological distance 8 |

4931 | F08[O-Br] | Frequency of O – Br at topological distance 8 |

4932 | F08[O-I] | Frequency of O – I at topological distance 8 |

4933 | F08[O-B] | Frequency of O – B at topological distance 8 |

4934 | F08[O-Si] | Frequency of O – Si at topological distance 8 |

4935 | F08[O-X] | Frequency of O – X at topological distance 8 |

4936 | F08[S-S] | Frequency of S – S at topological distance 8 |

4937 | F08[S-P] | Frequency of S – P at topological distance 8 |

4938 | F08[S-F] | Frequency of S – F at topological distance 8 |

4939 | F08[S-Cl] | Frequency of S – Cl at topological distance 8 |

4940 | F08[S-Br] | Frequency of S – Br at topological distance 8 |

4941 | F08[S-I] | Frequency of S – I at topological distance 8 |

4942 | F08[S-B] | Frequency of S – B at topological distance 8 |

4943 | F08[S-Si] | Frequency of S – Si at topological distance 8 |

4944 | F08[S-X] | Frequency of S – X at topological distance 8 |

4945 | F08[P-P] | Frequency of P – P at topological distance 8 |

4946 | F08[P-F] | Frequency of P – F at topological distance 8 |

4947 | F08[P-Cl] | Frequency of P – Cl at topological distance 8 |

4948 | F08[P-Br] | Frequency of P – Br at topological distance 8 |

4949 | F08[P-I] | Frequency of P – I at topological distance 8 |

4950 | F08[P-B] | Frequency of P – B at topological distance 8 |

4951 | F08[P-Si] | Frequency of P – Si at topological distance 8 |

4952 | F08[P-X] | Frequency of P – X at topological distance 8 |

4953 | F08[F-F] | Frequency of F – F at topological distance 8 |

4954 | F08[F-Cl] | Frequency of F – Cl at topological distance 8 |

4955 | F08[F-Br] | Frequency of F – Br at topological distance 8 |

4956 | F08[F-I] | Frequency of F – I at topological distance 8 |

4957 | F08[F-B] | Frequency of F – B at topological distance 8 |

4958 | F08[F-Si] | Frequency of F – Si at topological distance 8 |

4959 | F08[F-X] | Frequency of F – X at topological distance 8 |

4960 | F08[Cl-Cl] | Frequency of Cl – Cl at topological distance 8 |

4961 | F08[Cl-Br] | Frequency of Cl – Br at topological distance 8 |

4962 | F08[Cl-I] | Frequency of Cl – I at topological distance 8 |

4963 | F08[Cl-B] | Frequency of Cl – B at topological distance 8 |

4964 | F08[Cl-Si] | Frequency of Cl – Si at topological distance 8 |

4965 | F08[Cl-X] | Frequency of Cl – X at topological distance 8 |

4966 | F08[Br-Br] | Frequency of Br – Br at topological distance 8 |

4967 | F08[Br-I] | Frequency of Br – I at topological distance 8 |

4968 | F08[Br-B] | Frequency of Br – B at topological distance 8 |

4969 | F08[Br-Si] | Frequency of Br – Si at topological distance 8 |

4970 | F08[Br-X] | Frequency of Br – X at topological distance 8 |

4971 | F08[I-I] | Frequency of I – I at topological distance 8 |

4972 | F08[I-B] | Frequency of I – B at topological distance 8 |

4973 | F08[I-Si] | Frequency of I – Si at topological distance 8 |

4974 | F08[I-X] | Frequency of I – X at topological distance 8 |

4975 | F08[B-B] | Frequency of B – B at topological distance 8 |

4976 | F08[B-Si] | Frequency of B – Si at topological distance 8 |

4977 | F08[B-X] | Frequency of B – X at topological distance 8 |

4978 | F08[Si-Si] | Frequency of Si – Si at topological distance 8 |

4979 | F08[Si-X] | Frequency of Si – X at topological distance 8 |

4980 | F08[X-X] | Frequency of X – X at topological distance 8 |

4981 | F09[C-C] | Frequency of C – C at topological distance 9 |

4982 | F09[C-N] | Frequency of C – N at topological distance 9 |

4983 | F09[C-O] | Frequency of C – O at topological distance 9 |

4984 | F09[C-S] | Frequency of C – S at topological distance 9 |

4985 | F09[C-P] | Frequency of C – P at topological distance 9 |

4986 | F09[C-F] | Frequency of C – F at topological distance 9 |

4987 | F09[C-Cl] | Frequency of C – Cl at topological distance 9 |

4988 | F09[C-Br] | Frequency of C – Br at topological distance 9 |

4989 | F09[C-I] | Frequency of C – I at topological distance 9 |

4990 | F09[C-B] | Frequency of C – B at topological distance 9 |

4991 | F09[C-Si] | Frequency of C – Si at topological distance 9 |

4992 | F09[C-X] | Frequency of C – X at topological distance 9 |

4993 | F09[N-N] | Frequency of N – N at topological distance 9 |

4994 | F09[N-O] | Frequency of N – O at topological distance 9 |

4995 | F09[N-S] | Frequency of N – S at topological distance 9 |

4996 | F09[N-P] | Frequency of N – P at topological distance 9 |

4997 | F09[N-F] | Frequency of N – F at topological distance 9 |

4998 | F09[N-Cl] | Frequency of N – Cl at topological distance 9 |

4999 | F09[N-Br] | Frequency of N – Br at topological distance 9 |

5000 | F09[N-I] | Frequency of N – I at topological distance 9 |

5001 | F09[N-B] | Frequency of N – B at topological distance 9 |

5002 | F09[N-Si] | Frequency of N – Si at topological distance 9 |

5003 | F09[N-X] | Frequency of N – X at topological distance 9 |

5004 | F09[O-O] | Frequency of O – O at topological distance 9 |

5005 | F09[O-S] | Frequency of O – S at topological distance 9 |

5006 | F09[O-P] | Frequency of O – P at topological distance 9 |

5007 | F09[O-F] | Frequency of O – F at topological distance 9 |

5008 | F09[O-Cl] | Frequency of O – Cl at topological distance 9 |

5009 | F09[O-Br] | Frequency of O – Br at topological distance 9 |

5010 | F09[O-I] | Frequency of O – I at topological distance 9 |

5011 | F09[O-B] | Frequency of O – B at topological distance 9 |

5012 | F09[O-Si] | Frequency of O – Si at topological distance 9 |

5013 | F09[O-X] | Frequency of O – X at topological distance 9 |

5014 | F09[S-S] | Frequency of S – S at topological distance 9 |

5015 | F09[S-P] | Frequency of S – P at topological distance 9 |

5016 | F09[S-F] | Frequency of S – F at topological distance 9 |

5017 | F09[S-Cl] | Frequency of S – Cl at topological distance 9 |

5018 | F09[S-Br] | Frequency of S – Br at topological distance 9 |

5019 | F09[S-I] | Frequency of S – I at topological distance 9 |

5020 | F09[S-B] | Frequency of S – B at topological distance 9 |

5021 | F09[S-Si] | Frequency of S – Si at topological distance 9 |

5022 | F09[S-X] | Frequency of S – X at topological distance 9 |

5023 | F09[P-P] | Frequency of P – P at topological distance 9 |

5024 | F09[P-F] | Frequency of P – F at topological distance 9 |

5025 | F09[P-Cl] | Frequency of P – Cl at topological distance 9 |

5026 | F09[P-Br] | Frequency of P – Br at topological distance 9 |

5027 | F09[P-I] | Frequency of P – I at topological distance 9 |

5028 | F09[P-B] | Frequency of P – B at topological distance 9 |

5029 | F09[P-Si] | Frequency of P – Si at topological distance 9 |

5030 | F09[P-X] | Frequency of P – X at topological distance 9 |

5031 | F09[F-F] | Frequency of F – F at topological distance 9 |

5032 | F09[F-Cl] | Frequency of F – Cl at topological distance 9 |

5033 | F09[F-Br] | Frequency of F – Br at topological distance 9 |

5034 | F09[F-I] | Frequency of F – I at topological distance 9 |

5035 | F09[F-B] | Frequency of F – B at topological distance 9 |

5036 | F09[F-Si] | Frequency of F – Si at topological distance 9 |

5037 | F09[F-X] | Frequency of F – X at topological distance 9 |

5038 | F09[Cl-Cl] | Frequency of Cl – Cl at topological distance 9 |

5039 | F09[Cl-Br] | Frequency of Cl – Br at topological distance 9 |

5040 | F09[Cl-I] | Frequency of Cl – I at topological distance 9 |

5041 | F09[Cl-B] | Frequency of Cl – B at topological distance 9 |

5042 | F09[Cl-Si] | Frequency of Cl – Si at topological distance 9 |

5043 | F09[Cl-X] | Frequency of Cl – X at topological distance 9 |

5044 | F09[Br-Br] | Frequency of Br – Br at topological distance 9 |

5045 | F09[Br-I] | Frequency of Br – I at topological distance 9 |

5046 | F09[Br-B] | Frequency of Br – B at topological distance 9 |

5047 | F09[Br-Si] | Frequency of Br – Si at topological distance 9 |

5048 | F09[Br-X] | Frequency of Br – X at topological distance 9 |

5049 | F09[I-I] | Frequency of I – I at topological distance 9 |

5050 | F09[I-B] | Frequency of I – B at topological distance 9 |

5051 | F09[I-Si] | Frequency of I – Si at topological distance 9 |

5052 | F09[I-X] | Frequency of I – X at topological distance 9 |

5053 | F09[B-B] | Frequency of B – B at topological distance 9 |

5054 | F09[B-Si] | Frequency of B – Si at topological distance 9 |

5055 | F09[B-X] | Frequency of B – X at topological distance 9 |

5056 | F09[Si-Si] | Frequency of Si – Si at topological distance 9 |

5057 | F09[Si-X] | Frequency of Si – X at topological distance 9 |

5058 | F09[X-X] | Frequency of X – X at topological distance 9 |

5059 | F10[C-C] | Frequency of C – C at topological distance 10 |

5060 | F10[C-N] | Frequency of C – N at topological distance 10 |

5061 | F10[C-O] | Frequency of C – O at topological distance 10 |

5062 | F10[C-S] | Frequency of C – S at topological distance 10 |

5063 | F10[C-P] | Frequency of C – P at topological distance 10 |

5064 | F10[C-F] | Frequency of C – F at topological distance 10 |

5065 | F10[C-Cl] | Frequency of C – Cl at topological distance 10 |

5066 | F10[C-Br] | Frequency of C – Br at topological distance 10 |

5067 | F10[C-I] | Frequency of C – I at topological distance 10 |

5068 | F10[C-B] | Frequency of C – B at topological distance 10 |

5069 | F10[C-Si] | Frequency of C – Si at topological distance 10 |

5070 | F10[C-X] | Frequency of C – X at topological distance 10 |

5071 | F10[N-N] | Frequency of N – N at topological distance 10 |

5072 | F10[N-O] | Frequency of N – O at topological distance 10 |

5073 | F10[N-S] | Frequency of N – S at topological distance 10 |

5074 | F10[N-P] | Frequency of N – P at topological distance 10 |

5075 | F10[N-F] | Frequency of N – F at topological distance 10 |

5076 | F10[N-Cl] | Frequency of N – Cl at topological distance 10 |

5077 | F10[N-Br] | Frequency of N – Br at topological distance 10 |

5078 | F10[N-I] | Frequency of N – I at topological distance 10 |

5079 | F10[N-B] | Frequency of N – B at topological distance 10 |

5080 | F10[N-Si] | Frequency of N – Si at topological distance 10 |

5081 | F10[N-X] | Frequency of N – X at topological distance 10 |

5082 | F10[O-O] | Frequency of O – O at topological distance 10 |

5083 | F10[O-S] | Frequency of O – S at topological distance 10 |

5084 | F10[O-P] | Frequency of O – P at topological distance 10 |

5085 | F10[O-F] | Frequency of O – F at topological distance 10 |

5086 | F10[O-Cl] | Frequency of O – Cl at topological distance 10 |

5087 | F10[O-Br] | Frequency of O – Br at topological distance 10 |

5088 | F10[O-I] | Frequency of O – I at topological distance 10 |

5089 | F10[O-B] | Frequency of O – B at topological distance 10 |

5090 | F10[O-Si] | Frequency of O – Si at topological distance 10 |

5091 | F10[O-X] | Frequency of O – X at topological distance 10 |

5092 | F10[S-S] | Frequency of S – S at topological distance 10 |

5093 | F10[S-P] | Frequency of S – P at topological distance 10 |

5094 | F10[S-F] | Frequency of S – F at topological distance 10 |

5095 | F10[S-Cl] | Frequency of S – Cl at topological distance 10 |

5096 | F10[S-Br] | Frequency of S – Br at topological distance 10 |

5097 | F10[S-I] | Frequency of S – I at topological distance 10 |

5098 | F10[S-B] | Frequency of S – B at topological distance 10 |

5099 | F10[S-Si] | Frequency of S – Si at topological distance 10 |

5100 | F10[S-X] | Frequency of S – X at topological distance 10 |

5101 | F10[P-P] | Frequency of P – P at topological distance 10 |

5102 | F10[P-F] | Frequency of P – F at topological distance 10 |

5103 | F10[P-Cl] | Frequency of P – Cl at topological distance 10 |

5104 | F10[P-Br] | Frequency of P – Br at topological distance 10 |

5105 | F10[P-I] | Frequency of P – I at topological distance 10 |

5106 | F10[P-B] | Frequency of P – B at topological distance 10 |

5107 | F10[P-Si] | Frequency of P – Si at topological distance 10 |

5108 | F10[P-X] | Frequency of P – X at topological distance 10 |

5109 | F10[F-F] | Frequency of F – F at topological distance 10 |

5110 | F10[F-Cl] | Frequency of F – Cl at topological distance 10 |

5111 | F10[F-Br] | Frequency of F – Br at topological distance 10 |

5112 | F10[F-I] | Frequency of F – I at topological distance 10 |

5113 | F10[F-B] | Frequency of F – B at topological distance 10 |

5114 | F10[F-Si] | Frequency of F – Si at topological distance 10 |

5115 | F10[F-X] | Frequency of F – X at topological distance 10 |

5116 | F10[Cl-Cl] | Frequency of Cl – Cl at topological distance 10 |

5117 | F10[Cl-Br] | Frequency of Cl – Br at topological distance 10 |

5118 | F10[Cl-I] | Frequency of Cl – I at topological distance 10 |

5119 | F10[Cl-B] | Frequency of Cl – B at topological distance 10 |

5120 | F10[Cl-Si] | Frequency of Cl – Si at topological distance 10 |

5121 | F10[Cl-X] | Frequency of Cl – X at topological distance 10 |

5122 | F10[Br-Br] | Frequency of Br – Br at topological distance 10 |

5123 | F10[Br-I] | Frequency of Br – I at topological distance 10 |

5124 | F10[Br-B] | Frequency of Br – B at topological distance 10 |

5125 | F10[Br-Si] | Frequency of Br – Si at topological distance 10 |

5126 | F10[Br-X] | Frequency of Br – X at topological distance 10 |

5127 | F10[I-I] | Frequency of I – I at topological distance 10 |

5128 | F10[I-B] | Frequency of I – B at topological distance 10 |

5129 | F10[I-Si] | Frequency of I – Si at topological distance 10 |

5130 | F10[I-X] | Frequency of I – X at topological distance 10 |

5131 | F10[B-B] | Frequency of B – B at topological distance 10 |

5132 | F10[B-Si] | Frequency of B – Si at topological distance 10 |

5133 | F10[B-X] | Frequency of B – X at topological distance 10 |

5134 | F10[Si-Si] | Frequency of Si – Si at topological distance 10 |

5135 | F10[Si-X] | Frequency of Si – X at topological distance 10 |

5136 | F10[X-X] | Frequency of X – X at topological distance 10 |

## 26. 3D Atom Pairs

No. | Name | Description |
---|---|---|

5137 | G(N..N) | sum of geometrical distances between N..N |

5138 | G(N..O) | sum of geometrical distances between N..O |

5139 | G(N..S) | sum of geometrical distances between N..S |

5140 | G(N..P) | sum of geometrical distances between N..P |

5141 | G(N..F) | sum of geometrical distances between N..F |

5142 | G(N..Cl) | sum of geometrical distances between N..Cl |

5143 | G(N..Br) | sum of geometrical distances between N..Br |

5144 | G(N..I) | sum of geometrical distances between N..I |

5145 | G(O..O) | sum of geometrical distances between O..O |

5146 | G(O..S) | sum of geometrical distances between O..S |

5147 | G(O..P) | sum of geometrical distances between O..P |

5148 | G(O..F) | sum of geometrical distances between O..F |

5149 | G(O..Cl) | sum of geometrical distances between O..Cl |

5150 | G(O..Br) | sum of geometrical distances between O..Br |

5151 | G(O..I) | sum of geometrical distances between O..I |

5152 | G(S..S) | sum of geometrical distances between S..S |

5153 | G(S..P) | sum of geometrical distances between S..P |

5154 | G(S..F) | sum of geometrical distances between S..F |

5155 | G(S..Cl) | sum of geometrical distances between S..Cl |

5156 | G(S..Br) | sum of geometrical distances between S..Br |

5157 | G(S..I) | sum of geometrical distances between S..I |

5158 | G(P..P) | sum of geometrical distances between P..P |

5159 | G(P..F) | sum of geometrical distances between P..F |

5160 | G(P..Cl) | sum of geometrical distances between P..Cl |

5161 | G(P..Br) | sum of geometrical distances between P..Br |

5162 | G(P..I) | sum of geometrical distances between P..I |

5163 | G(F..F) | sum of geometrical distances between F..F |

5164 | G(F..Cl) | sum of geometrical distances between F..Cl |

5165 | G(F..Br) | sum of geometrical distances between F..Br |

5166 | G(F..I) | sum of geometrical distances between F..I |

5167 | G(Cl..Cl) | sum of geometrical distances between Cl..Cl |

5168 | G(Cl..Br) | sum of geometrical distances between Cl..Br |

5169 | G(Cl..I) | sum of geometrical distances between Cl..I |

5170 | G(Br..Br) | sum of geometrical distances between Br..Br |

5171 | G(Br..I) | sum of geometrical distances between Br..I |

5172 | G(I..I) | sum of geometrical distances between I..I |

## 27. Charge descriptors

No. | Name | Description |
---|---|---|

5173 | qpmax | maximum positive charge |

5174 | qnmax | maximum negative charge |

5175 | Qpos | total positive charge |

5176 | Qneg | total negative charge |

5177 | Qtot | total absolute charge (electronic charge index – ECI) |

5178 | Qmean | mean absolute charge (charge polarization) |

5179 | Q2 | total squared charge |

5180 | RPCG | relative positive charge |

5181 | RNCG | relative negative charge |

5182 | SPP | submolecular polarity parameter |

5183 | TE1 | topographic electronic descriptor |

5184 | TE2 | topographic electronic descriptor (bond resctricted) |

5185 | PCWTE1 | partial charge weighted topological electronic index |

5186 | PCWTE2 | partial charge weighted topological electronic index (bond resctricted) |

5187 | LDI | local dipole index |

## 28. Molecular properties

No. | Name | Description |
---|---|---|

5188 | Uc | unsaturation count |

5189 | Ui | unsaturation index |

5190 | Hy | hydrophilic factor |

5191 | AMR | Ghose-Crippen molar refractivity |

5192 | MR99 | Wildmann-Crippen molar refractivity |

5193 | MRcons | Molar refractivity (consensus) |

5194 | TPSA(NO) | topological polar surface area using N,O polar contributions |

5195 | TPSA(Tot) | topological polar surface area using N,O,S,P polar contributions |

5196 | MLOGP | Moriguchi octanol-water partition coeff. (logP) |

5197 | MLOGP2 | squared Moriguchi octanol-water partition coeff. (logP^2) |

5198 | ALOGP | Ghose-Crippen octanol-water partition coeff. (logP) |

5199 | ALOGP2 | squared Ghose-Crippen octanol-water partition coeff. (logP^2) |

5200 | LOGP99 | Wildmann-Crippen octanol-water partition coeff. (logP) |

5201 | LOGPcons | Octanol-water partition coeff. (logP) (consensus) |

5202 | ESOL | Estimated SOLubility (logS) for aqueous solubility using LOGPcons |

5203 | SAtot | total surface area from P_VSA-like descriptors |

5204 | SAacc | surface area of acceptor atoms from P_VSA-like descriptors |

5205 | SAdon | surface area of donor atoms from P_VSA-like descriptors |

5206 | Vx | McGowan volume |

5207 | VvdwMG | van der Waals volume from McGowan volume |

5208 | VvdwZAZ | van der Waals volume from Zhao-Abraham-Zissimos equation |

5209 | PDI | packing density index |

5210 | BLTF96 | Verhaar Fish base-line toxicity from MLOGP (mmol/l) |

5211 | BLTD48 | Verhaar Daphnia base-line toxicity from MLOGP (mmol/l) |

5212 | BLTA96 | Verhaar Algae base-line toxicity from MLOGP (mmol/l) |

5213 | SAscore | Synthetic Accessibility score |

5214 | PBF | Plane of best fit |

## 29. Drug-like indices

No. | Name | Description |
---|---|---|

5215 | Ro5 | Lipinski Rule of 5 |

5216 | cRo5 | Complementary Lipinski Alert index |

5217 | DLS_01 | modified drug-like score from Lipinski (4 rules) |

5218 | DLS_02 | modified drug-like score from Oprea et al. (6 rules) |

5219 | DLS_03 | modified drug-like score from Walters et al. (6 rules) |

5220 | DLS_04 | modified drug-like score from Chen et al. (7 rules) |

5221 | DLS_05 | modified drug-like score from Zheng et al. (2 rules) |

5222 | DLS_06 | modified drug-like score from Rishton (6 rules) |

5223 | DLS_07 | modified drug-like score from Veber et al. (2 rules) |

5224 | DLS_cons | DRAGON consensus drug-like score |

5225 | LLS_01 | modified lead-like score from Congreve et al. (6 rules) – (rule of three (Ro3)) |

5226 | LLS_02 | modified lead-like score from Monge et al. (8 rules) |

5227 | CMC-80 | Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80% |

5228 | CMC-50 | Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50% |

5229 | Inflammat-80 | Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80% |

5230 | Inflammat-50 | Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50% |

5231 | Depressant-80 | Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80% |

5232 | Depressant-50 | Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50% |

5233 | Psychotic-80 | Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80% |

5234 | Psychotic-50 | Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50% |

5235 | Hypertens-80 | Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80% |

5236 | Hypertens-50 | Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50% |

5237 | Hypnotic-80 | Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80% |

5238 | Hypnotic-50 | Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50% |

5239 | Neoplastic-80 | Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80% |

5240 | Neoplastic-50 | Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50% |

5241 | Infective-80 | Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80% |

5242 | Infective-50 | Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50% |

5243 | QEDu | Quantitative Estimation of Drug-likeness (unweighted) |

5244 | QED | Quantitative Estimation of Drug-likeness |

## 30. CATS 3D descriptors

No. | Name | Description |
---|---|---|

5245 | CATS3D_00_DD | CATS3D Donor-Donor BIN 00 (0.000 – 1.000 Å) |

5246 | CATS3D_01_DD | CATS3D Donor-Donor BIN 01 (1.000 – 2.000 Å) |

5247 | CATS3D_02_DD | CATS3D Donor-Donor BIN 02 (2.000 – 3.000 Å) |

5248 | CATS3D_03_DD | CATS3D Donor-Donor BIN 03 (3.000 – 4.000 Å) |

5249 | CATS3D_04_DD | CATS3D Donor-Donor BIN 04 (4.000 – 5.000 Å) |

5250 | CATS3D_05_DD | CATS3D Donor-Donor BIN 05 (5.000 – 6.000 Å) |

5251 | CATS3D_06_DD | CATS3D Donor-Donor BIN 06 (6.000 – 7.000 Å) |

5252 | CATS3D_07_DD | CATS3D Donor-Donor BIN 07 (7.000 – 8.000 Å) |

5253 | CATS3D_08_DD | CATS3D Donor-Donor BIN 08 (8.000 – 9.000 Å) |

5254 | CATS3D_09_DD | CATS3D Donor-Donor BIN 09 (9.000 – 10.000 Å) |

5255 | CATS3D_10_DD | CATS3D Donor-Donor BIN 10 (10.000 – 11.000 Å) |

5256 | CATS3D_11_DD | CATS3D Donor-Donor BIN 11 (11.000 – 12.000 Å) |

5257 | CATS3D_12_DD | CATS3D Donor-Donor BIN 12 (12.000 – 13.000 Å) |

5258 | CATS3D_13_DD | CATS3D Donor-Donor BIN 13 (13.000 – 14.000 Å) |

5259 | CATS3D_14_DD | CATS3D Donor-Donor BIN 14 (14.000 – 15.000 Å) |

5260 | CATS3D_15_DD | CATS3D Donor-Donor BIN 15 (15.000 – 16.000 Å) |

5261 | CATS3D_16_DD | CATS3D Donor-Donor BIN 16 (16.000 – 17.000 Å) |

5262 | CATS3D_17_DD | CATS3D Donor-Donor BIN 17 (17.000 – 18.000 Å) |

5263 | CATS3D_18_DD | CATS3D Donor-Donor BIN 18 (18.000 – 19.000 Å) |

5264 | CATS3D_19_DD | CATS3D Donor-Donor BIN 19 (19.000 – 20.000 Å) |

5265 | CATS3D_00_DA | CATS3D Donor-Acceptor BIN 00 (0.000 – 1.000 Å) |

5266 | CATS3D_01_DA | CATS3D Donor-Acceptor BIN 01 (1.000 – 2.000 Å) |

5267 | CATS3D_02_DA | CATS3D Donor-Acceptor BIN 02 (2.000 – 3.000 Å) |

5268 | CATS3D_03_DA | CATS3D Donor-Acceptor BIN 03 (3.000 – 4.000 Å) |

5269 | CATS3D_04_DA | CATS3D Donor-Acceptor BIN 04 (4.000 – 5.000 Å) |

5270 | CATS3D_05_DA | CATS3D Donor-Acceptor BIN 05 (5.000 – 6.000 Å) |

5271 | CATS3D_06_DA | CATS3D Donor-Acceptor BIN 06 (6.000 – 7.000 Å) |

5272 | CATS3D_07_DA | CATS3D Donor-Acceptor BIN 07 (7.000 – 8.000 Å) |

5273 | CATS3D_08_DA | CATS3D Donor-Acceptor BIN 08 (8.000 – 9.000 Å) |

5274 | CATS3D_09_DA | CATS3D Donor-Acceptor BIN 09 (9.000 – 10.000 Å) |

5275 | CATS3D_10_DA | CATS3D Donor-Acceptor BIN 10 (10.000 – 11.000 Å) |

5276 | CATS3D_11_DA | CATS3D Donor-Acceptor BIN 11 (11.000 – 12.000 Å) |

5277 | CATS3D_12_DA | CATS3D Donor-Acceptor BIN 12 (12.000 – 13.000 Å) |

5278 | CATS3D_13_DA | CATS3D Donor-Acceptor BIN 13 (13.000 – 14.000 Å) |

5279 | CATS3D_14_DA | CATS3D Donor-Acceptor BIN 14 (14.000 – 15.000 Å) |

5280 | CATS3D_15_DA | CATS3D Donor-Acceptor BIN 15 (15.000 – 16.000 Å) |

5281 | CATS3D_16_DA | CATS3D Donor-Acceptor BIN 16 (16.000 – 17.000 Å) |

5282 | CATS3D_17_DA | CATS3D Donor-Acceptor BIN 17 (17.000 – 18.000 Å) |

5283 | CATS3D_18_DA | CATS3D Donor-Acceptor BIN 18 (18.000 – 19.000 Å) |

5284 | CATS3D_19_DA | CATS3D Donor-Acceptor BIN 19 (19.000 – 20.000 Å) |

5285 | CATS3D_00_DP | CATS3D Donor-Positive BIN 00 (0.000 – 1.000 Å) |

5286 | CATS3D_01_DP | CATS3D Donor-Positive BIN 01 (1.000 – 2.000 Å) |

5287 | CATS3D_02_DP | CATS3D Donor-Positive BIN 02 (2.000 – 3.000 Å) |

5288 | CATS3D_03_DP | CATS3D Donor-Positive BIN 03 (3.000 – 4.000 Å) |

5289 | CATS3D_04_DP | CATS3D Donor-Positive BIN 04 (4.000 – 5.000 Å) |

5290 | CATS3D_05_DP | CATS3D Donor-Positive BIN 05 (5.000 – 6.000 Å) |

5291 | CATS3D_06_DP | CATS3D Donor-Positive BIN 06 (6.000 – 7.000 Å) |

5292 | CATS3D_07_DP | CATS3D Donor-Positive BIN 07 (7.000 – 8.000 Å) |

5293 | CATS3D_08_DP | CATS3D Donor-Positive BIN 08 (8.000 – 9.000 Å) |

5294 | CATS3D_09_DP | CATS3D Donor-Positive BIN 09 (9.000 – 10.000 Å) |

5295 | CATS3D_10_DP | CATS3D Donor-Positive BIN 10 (10.000 – 11.000 Å) |

5296 | CATS3D_11_DP | CATS3D Donor-Positive BIN 11 (11.000 – 12.000 Å) |

5297 | CATS3D_12_DP | CATS3D Donor-Positive BIN 12 (12.000 – 13.000 Å) |

5298 | CATS3D_13_DP | CATS3D Donor-Positive BIN 13 (13.000 – 14.000 Å) |

5299 | CATS3D_14_DP | CATS3D Donor-Positive BIN 14 (14.000 – 15.000 Å) |

5300 | CATS3D_15_DP | CATS3D Donor-Positive BIN 15 (15.000 – 16.000 Å) |

5301 | CATS3D_16_DP | CATS3D Donor-Positive BIN 16 (16.000 – 17.000 Å) |

5302 | CATS3D_17_DP | CATS3D Donor-Positive BIN 17 (17.000 – 18.000 Å) |

5303 | CATS3D_18_DP | CATS3D Donor-Positive BIN 18 (18.000 – 19.000 Å) |

5304 | CATS3D_19_DP | CATS3D Donor-Positive BIN 19 (19.000 – 20.000 Å) |

5305 | CATS3D_00_DN | CATS3D Donor-Negative BIN 00 (0.000 – 1.000 Å) |

5306 | CATS3D_01_DN | CATS3D Donor-Negative BIN 01 (1.000 – 2.000 Å) |

5307 | CATS3D_02_DN | CATS3D Donor-Negative BIN 02 (2.000 – 3.000 Å) |

5308 | CATS3D_03_DN | CATS3D Donor-Negative BIN 03 (3.000 – 4.000 Å) |

5309 | CATS3D_04_DN | CATS3D Donor-Negative BIN 04 (4.000 – 5.000 Å) |

5310 | CATS3D_05_DN | CATS3D Donor-Negative BIN 05 (5.000 – 6.000 Å) |

5311 | CATS3D_06_DN | CATS3D Donor-Negative BIN 06 (6.000 – 7.000 Å) |

5312 | CATS3D_07_DN | CATS3D Donor-Negative BIN 07 (7.000 – 8.000 Å) |

5313 | CATS3D_08_DN | CATS3D Donor-Negative BIN 08 (8.000 – 9.000 Å) |

5314 | CATS3D_09_DN | CATS3D Donor-Negative BIN 09 (9.000 – 10.000 Å) |

5315 | CATS3D_10_DN | CATS3D Donor-Negative BIN 10 (10.000 – 11.000 Å) |

5316 | CATS3D_11_DN | CATS3D Donor-Negative BIN 11 (11.000 – 12.000 Å) |

5317 | CATS3D_12_DN | CATS3D Donor-Negative BIN 12 (12.000 – 13.000 Å) |

5318 | CATS3D_13_DN | CATS3D Donor-Negative BIN 13 (13.000 – 14.000 Å) |

5319 | CATS3D_14_DN | CATS3D Donor-Negative BIN 14 (14.000 – 15.000 Å) |

5320 | CATS3D_15_DN | CATS3D Donor-Negative BIN 15 (15.000 – 16.000 Å) |

5321 | CATS3D_16_DN | CATS3D Donor-Negative BIN 16 (16.000 – 17.000 Å) |

5322 | CATS3D_17_DN | CATS3D Donor-Negative BIN 17 (17.000 – 18.000 Å) |

5323 | CATS3D_18_DN | CATS3D Donor-Negative BIN 18 (18.000 – 19.000 Å) |

5324 | CATS3D_19_DN | CATS3D Donor-Negative BIN 19 (19.000 – 20.000 Å) |

5325 | CATS3D_00_DL | CATS3D Donor-Lipophilic BIN 00 (0.000 – 1.000 Å) |

5326 | CATS3D_01_DL | CATS3D Donor-Lipophilic BIN 01 (1.000 – 2.000 Å) |

5327 | CATS3D_02_DL | CATS3D Donor-Lipophilic BIN 02 (2.000 – 3.000 Å) |

5328 | CATS3D_03_DL | CATS3D Donor-Lipophilic BIN 03 (3.000 – 4.000 Å) |

5329 | CATS3D_04_DL | CATS3D Donor-Lipophilic BIN 04 (4.000 – 5.000 Å) |

5330 | CATS3D_05_DL | CATS3D Donor-Lipophilic BIN 05 (5.000 – 6.000 Å) |

5331 | CATS3D_06_DL | CATS3D Donor-Lipophilic BIN 06 (6.000 – 7.000 Å) |

5332 | CATS3D_07_DL | CATS3D Donor-Lipophilic BIN 07 (7.000 – 8.000 Å) |

5333 | CATS3D_08_DL | CATS3D Donor-Lipophilic BIN 08 (8.000 – 9.000 Å) |

5334 | CATS3D_09_DL | CATS3D Donor-Lipophilic BIN 09 (9.000 – 10.000 Å) |

5335 | CATS3D_10_DL | CATS3D Donor-Lipophilic BIN 10 (10.000 – 11.000 Å) |

5336 | CATS3D_11_DL | CATS3D Donor-Lipophilic BIN 11 (11.000 – 12.000 Å) |

5337 | CATS3D_12_DL | CATS3D Donor-Lipophilic BIN 12 (12.000 – 13.000 Å) |

5338 | CATS3D_13_DL | CATS3D Donor-Lipophilic BIN 13 (13.000 – 14.000 Å) |

5339 | CATS3D_14_DL | CATS3D Donor-Lipophilic BIN 14 (14.000 – 15.000 Å) |

5340 | CATS3D_15_DL | CATS3D Donor-Lipophilic BIN 15 (15.000 – 16.000 Å) |

5341 | CATS3D_16_DL | CATS3D Donor-Lipophilic BIN 16 (16.000 – 17.000 Å) |

5342 | CATS3D_17_DL | CATS3D Donor-Lipophilic BIN 17 (17.000 – 18.000 Å) |

5343 | CATS3D_18_DL | CATS3D Donor-Lipophilic BIN 18 (18.000 – 19.000 Å) |

5344 | CATS3D_19_DL | CATS3D Donor-Lipophilic BIN 19 (19.000 – 20.000 Å) |

5345 | CATS3D_00_AA | CATS3D Acceptor-Acceptor BIN 00 (0.000 – 1.000 Å) |

5346 | CATS3D_01_AA | CATS3D Acceptor-Acceptor BIN 01 (1.000 – 2.000 Å) |

5347 | CATS3D_02_AA | CATS3D Acceptor-Acceptor BIN 02 (2.000 – 3.000 Å) |

5348 | CATS3D_03_AA | CATS3D Acceptor-Acceptor BIN 03 (3.000 – 4.000 Å) |

5349 | CATS3D_04_AA | CATS3D Acceptor-Acceptor BIN 04 (4.000 – 5.000 Å) |

5350 | CATS3D_05_AA | CATS3D Acceptor-Acceptor BIN 05 (5.000 – 6.000 Å) |

5351 | CATS3D_06_AA | CATS3D Acceptor-Acceptor BIN 06 (6.000 – 7.000 Å) |

5352 | CATS3D_07_AA | CATS3D Acceptor-Acceptor BIN 07 (7.000 – 8.000 Å) |

5353 | CATS3D_08_AA | CATS3D Acceptor-Acceptor BIN 08 (8.000 – 9.000 Å) |

5354 | CATS3D_09_AA | CATS3D Acceptor-Acceptor BIN 09 (9.000 – 10.000 Å) |

5355 | CATS3D_10_AA | CATS3D Acceptor-Acceptor BIN 10 (10.000 – 11.000 Å) |

5356 | CATS3D_11_AA | CATS3D Acceptor-Acceptor BIN 11 (11.000 – 12.000 Å) |

5357 | CATS3D_12_AA | CATS3D Acceptor-Acceptor BIN 12 (12.000 – 13.000 Å) |

5358 | CATS3D_13_AA | CATS3D Acceptor-Acceptor BIN 13 (13.000 – 14.000 Å) |

5359 | CATS3D_14_AA | CATS3D Acceptor-Acceptor BIN 14 (14.000 – 15.000 Å) |

5360 | CATS3D_15_AA | CATS3D Acceptor-Acceptor BIN 15 (15.000 – 16.000 Å) |

5361 | CATS3D_16_AA | CATS3D Acceptor-Acceptor BIN 16 (16.000 – 17.000 Å) |

5362 | CATS3D_17_AA | CATS3D Acceptor-Acceptor BIN 17 (17.000 – 18.000 Å) |

5363 | CATS3D_18_AA | CATS3D Acceptor-Acceptor BIN 18 (18.000 – 19.000 Å) |

5364 | CATS3D_19_AA | CATS3D Acceptor-Acceptor BIN 19 (19.000 – 20.000 Å) |

5365 | CATS3D_00_AP | CATS3D Acceptor-Positive BIN 00 (0.000 – 1.000 Å) |

5366 | CATS3D_01_AP | CATS3D Acceptor-Positive BIN 01 (1.000 – 2.000 Å) |

5367 | CATS3D_02_AP | CATS3D Acceptor-Positive BIN 02 (2.000 – 3.000 Å) |

5368 | CATS3D_03_AP | CATS3D Acceptor-Positive BIN 03 (3.000 – 4.000 Å) |

5369 | CATS3D_04_AP | CATS3D Acceptor-Positive BIN 04 (4.000 – 5.000 Å) |

5370 | CATS3D_05_AP | CATS3D Acceptor-Positive BIN 05 (5.000 – 6.000 Å) |

5371 | CATS3D_06_AP | CATS3D Acceptor-Positive BIN 06 (6.000 – 7.000 Å) |

5372 | CATS3D_07_AP | CATS3D Acceptor-Positive BIN 07 (7.000 – 8.000 Å) |

5373 | CATS3D_08_AP | CATS3D Acceptor-Positive BIN 08 (8.000 – 9.000 Å) |

5374 | CATS3D_09_AP | CATS3D Acceptor-Positive BIN 09 (9.000 – 10.000 Å) |

5375 | CATS3D_10_AP | CATS3D Acceptor-Positive BIN 10 (10.000 – 11.000 Å) |

5376 | CATS3D_11_AP | CATS3D Acceptor-Positive BIN 11 (11.000 – 12.000 Å) |

5377 | CATS3D_12_AP | CATS3D Acceptor-Positive BIN 12 (12.000 – 13.000 Å) |

5378 | CATS3D_13_AP | CATS3D Acceptor-Positive BIN 13 (13.000 – 14.000 Å) |

5379 | CATS3D_14_AP | CATS3D Acceptor-Positive BIN 14 (14.000 – 15.000 Å) |

5380 | CATS3D_15_AP | CATS3D Acceptor-Positive BIN 15 (15.000 – 16.000 Å) |

5381 | CATS3D_16_AP | CATS3D Acceptor-Positive BIN 16 (16.000 – 17.000 Å) |

5382 | CATS3D_17_AP | CATS3D Acceptor-Positive BIN 17 (17.000 – 18.000 Å) |

5383 | CATS3D_18_AP | CATS3D Acceptor-Positive BIN 18 (18.000 – 19.000 Å) |

5384 | CATS3D_19_AP | CATS3D Acceptor-Positive BIN 19 (19.000 – 20.000 Å) |

5385 | CATS3D_00_AN | CATS3D Acceptor-Negative BIN 00 (0.000 – 1.000 Å) |

5386 | CATS3D_01_AN | CATS3D Acceptor-Negative BIN 01 (1.000 – 2.000 Å) |

5387 | CATS3D_02_AN | CATS3D Acceptor-Negative BIN 02 (2.000 – 3.000 Å) |

5388 | CATS3D_03_AN | CATS3D Acceptor-Negative BIN 03 (3.000 – 4.000 Å) |

5389 | CATS3D_04_AN | CATS3D Acceptor-Negative BIN 04 (4.000 – 5.000 Å) |

5390 | CATS3D_05_AN | CATS3D Acceptor-Negative BIN 05 (5.000 – 6.000 Å) |

5391 | CATS3D_06_AN | CATS3D Acceptor-Negative BIN 06 (6.000 – 7.000 Å) |

5392 | CATS3D_07_AN | CATS3D Acceptor-Negative BIN 07 (7.000 – 8.000 Å) |

5393 | CATS3D_08_AN | CATS3D Acceptor-Negative BIN 08 (8.000 – 9.000 Å) |

5394 | CATS3D_09_AN | CATS3D Acceptor-Negative BIN 09 (9.000 – 10.000 Å) |

5395 | CATS3D_10_AN | CATS3D Acceptor-Negative BIN 10 (10.000 – 11.000 Å) |

5396 | CATS3D_11_AN | CATS3D Acceptor-Negative BIN 11 (11.000 – 12.000 Å) |

5397 | CATS3D_12_AN | CATS3D Acceptor-Negative BIN 12 (12.000 – 13.000 Å) |

5398 | CATS3D_13_AN | CATS3D Acceptor-Negative BIN 13 (13.000 – 14.000 Å) |

5399 | CATS3D_14_AN | CATS3D Acceptor-Negative BIN 14 (14.000 – 15.000 Å) |

5400 | CATS3D_15_AN | CATS3D Acceptor-Negative BIN 15 (15.000 – 16.000 Å) |

5401 | CATS3D_16_AN | CATS3D Acceptor-Negative BIN 16 (16.000 – 17.000 Å) |

5402 | CATS3D_17_AN | CATS3D Acceptor-Negative BIN 17 (17.000 – 18.000 Å) |

5403 | CATS3D_18_AN | CATS3D Acceptor-Negative BIN 18 (18.000 – 19.000 Å) |

5404 | CATS3D_19_AN | CATS3D Acceptor-Negative BIN 19 (19.000 – 20.000 Å) |

5405 | CATS3D_00_AL | CATS3D Acceptor-Lipophilic BIN 00 (0.000 – 1.000 Å) |

5406 | CATS3D_01_AL | CATS3D Acceptor-Lipophilic BIN 01 (1.000 – 2.000 Å) |

5407 | CATS3D_02_AL | CATS3D Acceptor-Lipophilic BIN 02 (2.000 – 3.000 Å) |

5408 | CATS3D_03_AL | CATS3D Acceptor-Lipophilic BIN 03 (3.000 – 4.000 Å) |

5409 | CATS3D_04_AL | CATS3D Acceptor-Lipophilic BIN 04 (4.000 – 5.000 Å) |

5410 | CATS3D_05_AL | CATS3D Acceptor-Lipophilic BIN 05 (5.000 – 6.000 Å) |

5411 | CATS3D_06_AL | CATS3D Acceptor-Lipophilic BIN 06 (6.000 – 7.000 Å) |

5412 | CATS3D_07_AL | CATS3D Acceptor-Lipophilic BIN 07 (7.000 – 8.000 Å) |

5413 | CATS3D_08_AL | CATS3D Acceptor-Lipophilic BIN 08 (8.000 – 9.000 Å) |

5414 | CATS3D_09_AL | CATS3D Acceptor-Lipophilic BIN 09 (9.000 – 10.000 Å) |

5415 | CATS3D_10_AL | CATS3D Acceptor-Lipophilic BIN 10 (10.000 – 11.000 Å) |

5416 | CATS3D_11_AL | CATS3D Acceptor-Lipophilic BIN 11 (11.000 – 12.000 Å) |

5417 | CATS3D_12_AL | CATS3D Acceptor-Lipophilic BIN 12 (12.000 – 13.000 Å) |

5418 | CATS3D_13_AL | CATS3D Acceptor-Lipophilic BIN 13 (13.000 – 14.000 Å) |

5419 | CATS3D_14_AL | CATS3D Acceptor-Lipophilic BIN 14 (14.000 – 15.000 Å) |

5420 | CATS3D_15_AL | CATS3D Acceptor-Lipophilic BIN 15 (15.000 – 16.000 Å) |

5421 | CATS3D_16_AL | CATS3D Acceptor-Lipophilic BIN 16 (16.000 – 17.000 Å) |

5422 | CATS3D_17_AL | CATS3D Acceptor-Lipophilic BIN 17 (17.000 – 18.000 Å) |

5423 | CATS3D_18_AL | CATS3D Acceptor-Lipophilic BIN 18 (18.000 – 19.000 Å) |

5424 | CATS3D_19_AL | CATS3D Acceptor-Lipophilic BIN 19 (19.000 – 20.000 Å) |

5425 | CATS3D_00_PP | CATS3D Positive-Positive BIN 00 (0.000 – 1.000 Å) |

5426 | CATS3D_01_PP | CATS3D Positive-Positive BIN 01 (1.000 – 2.000 Å) |

5427 | CATS3D_02_PP | CATS3D Positive-Positive BIN 02 (2.000 – 3.000 Å) |

5428 | CATS3D_03_PP | CATS3D Positive-Positive BIN 03 (3.000 – 4.000 Å) |

5429 | CATS3D_04_PP | CATS3D Positive-Positive BIN 04 (4.000 – 5.000 Å) |

5430 | CATS3D_05_PP | CATS3D Positive-Positive BIN 05 (5.000 – 6.000 Å) |

5431 | CATS3D_06_PP | CATS3D Positive-Positive BIN 06 (6.000 – 7.000 Å) |

5432 | CATS3D_07_PP | CATS3D Positive-Positive BIN 07 (7.000 – 8.000 Å) |

5433 | CATS3D_08_PP | CATS3D Positive-Positive BIN 08 (8.000 – 9.000 Å) |

5434 | CATS3D_09_PP | CATS3D Positive-Positive BIN 09 (9.000 – 10.000 Å) |

5435 | CATS3D_10_PP | CATS3D Positive-Positive BIN 10 (10.000 – 11.000 Å) |

5436 | CATS3D_11_PP | CATS3D Positive-Positive BIN 11 (11.000 – 12.000 Å) |

5437 | CATS3D_12_PP | CATS3D Positive-Positive BIN 12 (12.000 – 13.000 Å) |

5438 | CATS3D_13_PP | CATS3D Positive-Positive BIN 13 (13.000 – 14.000 Å) |

5439 | CATS3D_14_PP | CATS3D Positive-Positive BIN 14 (14.000 – 15.000 Å) |

5440 | CATS3D_15_PP | CATS3D Positive-Positive BIN 15 (15.000 – 16.000 Å) |

5441 | CATS3D_16_PP | CATS3D Positive-Positive BIN 16 (16.000 – 17.000 Å) |

5442 | CATS3D_17_PP | CATS3D Positive-Positive BIN 17 (17.000 – 18.000 Å) |

5443 | CATS3D_18_PP | CATS3D Positive-Positive BIN 18 (18.000 – 19.000 Å) |

5444 | CATS3D_19_PP | CATS3D Positive-Positive BIN 19 (19.000 – 20.000 Å) |

5445 | CATS3D_00_PN | CATS3D Positive-Negative BIN 00 (0.000 – 1.000 Å) |

5446 | CATS3D_01_PN | CATS3D Positive-Negative BIN 01 (1.000 – 2.000 Å) |

5447 | CATS3D_02_PN | CATS3D Positive-Negative BIN 02 (2.000 – 3.000 Å) |

5448 | CATS3D_03_PN | CATS3D Positive-Negative BIN 03 (3.000 – 4.000 Å) |

5449 | CATS3D_04_PN | CATS3D Positive-Negative BIN 04 (4.000 – 5.000 Å) |

5450 | CATS3D_05_PN | CATS3D Positive-Negative BIN 05 (5.000 – 6.000 Å) |

5451 | CATS3D_06_PN | CATS3D Positive-Negative BIN 06 (6.000 – 7.000 Å) |

5452 | CATS3D_07_PN | CATS3D Positive-Negative BIN 07 (7.000 – 8.000 Å) |

5453 | CATS3D_08_PN | CATS3D Positive-Negative BIN 08 (8.000 – 9.000 Å) |

5454 | CATS3D_09_PN | CATS3D Positive-Negative BIN 09 (9.000 – 10.000 Å) |

5455 | CATS3D_10_PN | CATS3D Positive-Negative BIN 10 (10.000 – 11.000 Å) |

5456 | CATS3D_11_PN | CATS3D Positive-Negative BIN 11 (11.000 – 12.000 Å) |

5457 | CATS3D_12_PN | CATS3D Positive-Negative BIN 12 (12.000 – 13.000 Å) |

5458 | CATS3D_13_PN | CATS3D Positive-Negative BIN 13 (13.000 – 14.000 Å) |

5459 | CATS3D_14_PN | CATS3D Positive-Negative BIN 14 (14.000 – 15.000 Å) |

5460 | CATS3D_15_PN | CATS3D Positive-Negative BIN 15 (15.000 – 16.000 Å) |

5461 | CATS3D_16_PN | CATS3D Positive-Negative BIN 16 (16.000 – 17.000 Å) |

5462 | CATS3D_17_PN | CATS3D Positive-Negative BIN 17 (17.000 – 18.000 Å) |

5463 | CATS3D_18_PN | CATS3D Positive-Negative BIN 18 (18.000 – 19.000 Å) |

5464 | CATS3D_19_PN | CATS3D Positive-Negative BIN 19 (19.000 – 20.000 Å) |

5465 | CATS3D_00_PL | CATS3D Positive-Lipophilic BIN 00 (0.000 – 1.000 Å) |

5466 | CATS3D_01_PL | CATS3D Positive-Lipophilic BIN 01 (1.000 – 2.000 Å) |

5467 | CATS3D_02_PL | CATS3D Positive-Lipophilic BIN 02 (2.000 – 3.000 Å) |

5468 | CATS3D_03_PL | CATS3D Positive-Lipophilic BIN 03 (3.000 – 4.000 Å) |

5469 | CATS3D_04_PL | CATS3D Positive-Lipophilic BIN 04 (4.000 – 5.000 Å) |

5470 | CATS3D_05_PL | CATS3D Positive-Lipophilic BIN 05 (5.000 – 6.000 Å) |

5471 | CATS3D_06_PL | CATS3D Positive-Lipophilic BIN 06 (6.000 – 7.000 Å) |

5472 | CATS3D_07_PL | CATS3D Positive-Lipophilic BIN 07 (7.000 – 8.000 Å) |

5473 | CATS3D_08_PL | CATS3D Positive-Lipophilic BIN 08 (8.000 – 9.000 Å) |

5474 | CATS3D_09_PL | CATS3D Positive-Lipophilic BIN 09 (9.000 – 10.000 Å) |

5475 | CATS3D_10_PL | CATS3D Positive-Lipophilic BIN 10 (10.000 – 11.000 Å) |

5476 | CATS3D_11_PL | CATS3D Positive-Lipophilic BIN 11 (11.000 – 12.000 Å) |

5477 | CATS3D_12_PL | CATS3D Positive-Lipophilic BIN 12 (12.000 – 13.000 Å) |

5478 | CATS3D_13_PL | CATS3D Positive-Lipophilic BIN 13 (13.000 – 14.000 Å) |

5479 | CATS3D_14_PL | CATS3D Positive-Lipophilic BIN 14 (14.000 – 15.000 Å) |

5480 | CATS3D_15_PL | CATS3D Positive-Lipophilic BIN 15 (15.000 – 16.000 Å) |

5481 | CATS3D_16_PL | CATS3D Positive-Lipophilic BIN 16 (16.000 – 17.000 Å) |

5482 | CATS3D_17_PL | CATS3D Positive-Lipophilic BIN 17 (17.000 – 18.000 Å) |

5483 | CATS3D_18_PL | CATS3D Positive-Lipophilic BIN 18 (18.000 – 19.000 Å) |

5484 | CATS3D_19_PL | CATS3D Positive-Lipophilic BIN 19 (19.000 – 20.000 Å) |

5485 | CATS3D_00_NN | CATS3D Negative-Negative BIN 00 (0.000 – 1.000 Å) |

5486 | CATS3D_01_NN | CATS3D Negative-Negative BIN 01 (1.000 – 2.000 Å) |

5487 | CATS3D_02_NN | CATS3D Negative-Negative BIN 02 (2.000 – 3.000 Å) |

5488 | CATS3D_03_NN | CATS3D Negative-Negative BIN 03 (3.000 – 4.000 Å) |

5489 | CATS3D_04_NN | CATS3D Negative-Negative BIN 04 (4.000 – 5.000 Å) |

5490 | CATS3D_05_NN | CATS3D Negative-Negative BIN 05 (5.000 – 6.000 Å) |

5491 | CATS3D_06_NN | CATS3D Negative-Negative BIN 06 (6.000 – 7.000 Å) |

5492 | CATS3D_07_NN | CATS3D Negative-Negative BIN 07 (7.000 – 8.000 Å) |

5493 | CATS3D_08_NN | CATS3D Negative-Negative BIN 08 (8.000 – 9.000 Å) |

5494 | CATS3D_09_NN | CATS3D Negative-Negative BIN 09 (9.000 – 10.000 Å) |

5495 | CATS3D_10_NN | CATS3D Negative-Negative BIN 10 (10.000 – 11.000 Å) |

5496 | CATS3D_11_NN | CATS3D Negative-Negative BIN 11 (11.000 – 12.000 Å) |

5497 | CATS3D_12_NN | CATS3D Negative-Negative BIN 12 (12.000 – 13.000 Å) |

5498 | CATS3D_13_NN | CATS3D Negative-Negative BIN 13 (13.000 – 14.000 Å) |

5499 | CATS3D_14_NN | CATS3D Negative-Negative BIN 14 (14.000 – 15.000 Å) |

5500 | CATS3D_15_NN | CATS3D Negative-Negative BIN 15 (15.000 – 16.000 Å) |

5501 | CATS3D_16_NN | CATS3D Negative-Negative BIN 16 (16.000 – 17.000 Å) |

5502 | CATS3D_17_NN | CATS3D Negative-Negative BIN 17 (17.000 – 18.000 Å) |

5503 | CATS3D_18_NN | CATS3D Negative-Negative BIN 18 (18.000 – 19.000 Å) |

5504 | CATS3D_19_NN | CATS3D Negative-Negative BIN 19 (19.000 – 20.000 Å) |

5505 | CATS3D_00_NL | CATS3D Negative-Lipophilic BIN 00 (0.000 – 1.000 Å) |

5506 | CATS3D_01_NL | CATS3D Negative-Lipophilic BIN 01 (1.000 – 2.000 Å) |

5507 | CATS3D_02_NL | CATS3D Negative-Lipophilic BIN 02 (2.000 – 3.000 Å) |

5508 | CATS3D_03_NL | CATS3D Negative-Lipophilic BIN 03 (3.000 – 4.000 Å) |

5509 | CATS3D_04_NL | CATS3D Negative-Lipophilic BIN 04 (4.000 – 5.000 Å) |

5510 | CATS3D_05_NL | CATS3D Negative-Lipophilic BIN 05 (5.000 – 6.000 Å) |

5511 | CATS3D_06_NL | CATS3D Negative-Lipophilic BIN 06 (6.000 – 7.000 Å) |

5512 | CATS3D_07_NL | CATS3D Negative-Lipophilic BIN 07 (7.000 – 8.000 Å) |

5513 | CATS3D_08_NL | CATS3D Negative-Lipophilic BIN 08 (8.000 – 9.000 Å) |

5514 | CATS3D_09_NL | CATS3D Negative-Lipophilic BIN 09 (9.000 – 10.000 Å) |

5515 | CATS3D_10_NL | CATS3D Negative-Lipophilic BIN 10 (10.000 – 11.000 Å) |

5516 | CATS3D_11_NL | CATS3D Negative-Lipophilic BIN 11 (11.000 – 12.000 Å) |

5517 | CATS3D_12_NL | CATS3D Negative-Lipophilic BIN 12 (12.000 – 13.000 Å) |

5518 | CATS3D_13_NL | CATS3D Negative-Lipophilic BIN 13 (13.000 – 14.000 Å) |

5519 | CATS3D_14_NL | CATS3D Negative-Lipophilic BIN 14 (14.000 – 15.000 Å) |

5520 | CATS3D_15_NL | CATS3D Negative-Lipophilic BIN 15 (15.000 – 16.000 Å) |

5521 | CATS3D_16_NL | CATS3D Negative-Lipophilic BIN 16 (16.000 – 17.000 Å) |

5522 | CATS3D_17_NL | CATS3D Negative-Lipophilic BIN 17 (17.000 – 18.000 Å) |

5523 | CATS3D_18_NL | CATS3D Negative-Lipophilic BIN 18 (18.000 – 19.000 Å) |

5524 | CATS3D_19_NL | CATS3D Negative-Lipophilic BIN 19 (19.000 – 20.000 Å) |

5525 | CATS3D_00_LL | CATS3D Lipophilic-Lipophilic BIN 00 (0.000 – 1.000 Å) |

5526 | CATS3D_01_LL | CATS3D Lipophilic-Lipophilic BIN 01 (1.000 – 2.000 Å) |

5527 | CATS3D_02_LL | CATS3D Lipophilic-Lipophilic BIN 02 (2.000 – 3.000 Å) |

5528 | CATS3D_03_LL | CATS3D Lipophilic-Lipophilic BIN 03 (3.000 – 4.000 Å) |

5529 | CATS3D_04_LL | CATS3D Lipophilic-Lipophilic BIN 04 (4.000 – 5.000 Å) |

5530 | CATS3D_05_LL | CATS3D Lipophilic-Lipophilic BIN 05 (5.000 – 6.000 Å) |

5531 | CATS3D_06_LL | CATS3D Lipophilic-Lipophilic BIN 06 (6.000 – 7.000 Å) |

5532 | CATS3D_07_LL | CATS3D Lipophilic-Lipophilic BIN 07 (7.000 – 8.000 Å) |

5533 | CATS3D_08_LL | CATS3D Lipophilic-Lipophilic BIN 08 (8.000 – 9.000 Å) |

5534 | CATS3D_09_LL | CATS3D Lipophilic-Lipophilic BIN 09 (9.000 – 10.000 Å) |

5535 | CATS3D_10_LL | CATS3D Lipophilic-Lipophilic BIN 10 (10.000 – 11.000 Å) |

5536 | CATS3D_11_LL | CATS3D Lipophilic-Lipophilic BIN 11 (11.000 – 12.000 Å) |

5537 | CATS3D_12_LL | CATS3D Lipophilic-Lipophilic BIN 12 (12.000 – 13.000 Å) |

5538 | CATS3D_13_LL | CATS3D Lipophilic-Lipophilic BIN 13 (13.000 – 14.000 Å) |

5539 | CATS3D_14_LL | CATS3D Lipophilic-Lipophilic BIN 14 (14.000 – 15.000 Å) |

5540 | CATS3D_15_LL | CATS3D Lipophilic-Lipophilic BIN 15 (15.000 – 16.000 Å) |

5541 | CATS3D_16_LL | CATS3D Lipophilic-Lipophilic BIN 16 (16.000 – 17.000 Å) |

5542 | CATS3D_17_LL | CATS3D Lipophilic-Lipophilic BIN 17 (17.000 – 18.000 Å) |

5543 | CATS3D_18_LL | CATS3D Lipophilic-Lipophilic BIN 18 (18.000 – 19.000 Å) |

5544 | CATS3D_19_LL | CATS3D Lipophilic-Lipophilic BIN 19 (19.000 – 20.000 Å) |

## 31. WHALES descriptors

No. | Name | Description |
---|---|---|

5545 | WHALES00_Rem | WHALES Remoteness (Rem) (percentile 00) |

5546 | WHALES10_Rem | WHALES Remoteness (Rem) (percentile 10) |

5547 | WHALES20_Rem | WHALES Remoteness (Rem) (percentile 20) |

5548 | WHALES30_Rem | WHALES Remoteness (Rem) (percentile 30) |

5549 | WHALES40_Rem | WHALES Remoteness (Rem) (percentile 40) |

5550 | WHALES50_Rem | WHALES Remoteness (Rem) (percentile 50) |

5551 | WHALES60_Rem | WHALES Remoteness (Rem) (percentile 60) |

5552 | WHALES70_Rem | WHALES Remoteness (Rem) (percentile 70) |

5553 | WHALES80_Rem | WHALES Remoteness (Rem) (percentile 80) |

5554 | WHALES90_Rem | WHALES Remoteness (Rem) (percentile 90) |

5555 | WHALES100_Rem | WHALES Remoteness (Rem) (percentile 100) |

5556 | WHALES00_Isol | WHALES Isolation degree (Isol) (percentile 00) |

5557 | WHALES10_Isol | WHALES Isolation degree (Isol) (percentile 10) |

5558 | WHALES20_Isol | WHALES Isolation degree (Isol) (percentile 20) |

5559 | WHALES30_Isol | WHALES Isolation degree (Isol) (percentile 30) |

5560 | WHALES40_Isol | WHALES Isolation degree (Isol) (percentile 40) |

5561 | WHALES50_Isol | WHALES Isolation degree (Isol) (percentile 50) |

5562 | WHALES60_Isol | WHALES Isolation degree (Isol) (percentile 60) |

5563 | WHALES70_Isol | WHALES Isolation degree (Isol) (percentile 70) |

5564 | WHALES80_Isol | WHALES Isolation degree (Isol) (percentile 80) |

5565 | WHALES90_Isol | WHALES Isolation degree (Isol) (percentile 90) |

5566 | WHALES100_Isol | WHALES Isolation degree (Isol) (percentile 100) |

5567 | WHALES00_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 00) |

5568 | WHALES10_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 10) |

5569 | WHALES20_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 20) |

5570 | WHALES30_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 30) |

5571 | WHALES40_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 40) |

5572 | WHALES50_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 50) |

5573 | WHALES60_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 60) |

5574 | WHALES70_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 70) |

5575 | WHALES80_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 80) |

5576 | WHALES90_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 90) |

5577 | WHALES100_IR | WHALES Isolation-Remoteness ratio (IR) (percentile 100) |

## 32. MDE descriptors

No. | Name | Description |
---|---|---|

5578 | MDEC-11 | molecular distance edge between all primary carbons |

5579 | MDEC-12 | molecular distance edge between all primary and secondary carbons |

5580 | MDEC-13 | molecular distance edge between all primary and tertiary carbons |

5581 | MDEC-14 | molecular distance edge between all primary and quaternary carbons |

5582 | MDEC-22 | molecular distance edge between all secondary carbons |

5583 | MDEC-23 | molecular distance edge between all secondary and tertiary carbons |

5584 | MDEC-24 | molecular distance edge between all secondary and quaternary carbons |

5585 | MDEC-33 | molecular distance edge between all tertiary carbons |

5586 | MDEC-34 | molecular distance edge between all tertiary and quaternary carbons |

5587 | MDEC-44 | molecular distance edge between all quaternary carbons |

5588 | MDEO-11 | molecular distance edge between all primary oxygens |

5589 | MDEO-12 | molecular distance edge between all primary and secondary oxygens |

5590 | MDEO-22 | molecular distance edge between all secondary oxygens |

5591 | MDEN-11 | molecular distance edge between all primary nitrogens |

5592 | MDEN-12 | molecular distance edge between all primary and secondary nitrogens |

5593 | MDEN-13 | molecular distance edge between all primary and tertiary niroqens |

5594 | MDEN-22 | molecular distance edge between all secondary nitroqens |

5595 | MDEN-23 | molecular distance edge between all secondary and tertiary nitrogens |

5596 | MDEN-33 | molecular distance edge between all tertiary nitrogens |

## 33. Chirality descriptors

No. | Name | Description |
---|---|---|

5597 | ChiralCenter | number of chiral centres |

5598 | ringChiralCenter | number of chiral centres that are also ring atoms |

5599 | meanDistFromCC | mean pairwise distance considering all paths starting at the chiral centre |

5600 | maxDistfromCC | longest path starting from the chiral centre |

5601 | nLevel1 | number of neighbouring atoms of the chiral centre (level 1) |

5602 | nLevel2 | number of neighbouring atoms of the chiral centre (level 2) |

5603 | nLevel3 | number of neighbouring atoms of the chiral centre (level 3) |

5604 | nLevel4 | number of neighbouring atoms of the chiral centre (level 4) |

5605 | nLevel5 | number of neighbouring atoms of the chiral centre (level 5) |

5606 | nLevel6 | number of neighbouring atoms of the chiral centre (level 6) |

5607 | nLevel7 | number of neighbouring atoms of the chiral centre (level 7) |

5608 | nLevel8 | number of neighbouring atoms of the chiral centre (level 8) |

5609 | nLevel9 | number of neighbouring atoms of the chiral centre (level 9) |

5610 | nLevel10 | number of neighbouring atoms of the chiral centre (level 10) |

5611 | phLevel1 | number of neighbouring N/O atoms of the chiral centre (level 1) |

5612 | phLevel2 | number of neighbouring N/O atoms of the chiral centre (level 2) |

5613 | phLevel3 | number of neighbouring N/O atoms of the chiral centre (level 3) |

5614 | arLevel1 | number of neighbouring aromatic atoms of the chiral centre (level 1) |

5615 | arLevel2 | number of neighbouring aromatic atoms of the chiral centre (level 2) |

5616 | arLevel3 | number of neighbouring aromatic atoms of the chiral centre (level 3) |

5617 | s1_size | number of heavy atoms of the substituent 1 normalized by the atoms shared |

5618 | s2_size | number of heavy atoms of the substituent 2 normalized by the atoms shared |

5619 | s3_size | number of heavy atoms of the substituent 3 normalized by the atoms shared |

5620 | s4_size | number of heavy atoms of the substituent 4 normalized by the atoms shared |

5621 | s1_relSize | number of heavy atoms of the substituent 1 normalized by the heavy atoms |

5622 | s2_relSize | number of heavy atoms of the substituent 2 normalized by the heavy atoms |

5623 | s3_relSize | number of heavy atoms of the substituent 3 normalized by the heavy atoms |

5624 | s4_relSize | number of heavy atoms of the substituent 4 normalized by the heavy atoms |

5625 | s1_phSize | number of N/O atoms of the substituent 1 normalized by the N/O atoms shared |

5626 | s2_phSize | number of N/O atoms of the substituent 2 normalized by the N/O atoms shared |

5627 | s3_phSize | number of N/O atoms of the substituent 3 normalized by the N/O atoms shared |

5628 | s4_phSize | number of N/O atoms of the substituent 4 normalized by the N/O atoms shared |

5629 | s1_phRelSize | s1_phSize normalized by the heavy atoms |

5630 | s2_phRelSize | s2_phSize normalized by the heavy atoms |

5631 | s3_phRelSize | s3_phSize normalized by the heavy atoms |

5632 | s4_phRelSize | s4_phSize normalized by the heavy atoms |

5633 | s1_phRelSize_2 | s1_phSize normalized by s1_size |

5634 | s2_phRelSize_2 | s2_phSize normalized by s2_size |

5635 | s3_phRelSize_2 | s3_phSize normalized by s3_size |

5636 | s4_phRelSize_2 | s4_phSize normalized by s4_size |

5637 | s1_pathLength | maximum path length of the substituent 1 |

5638 | s2_pathLength | maximum path length of the substituent 2 |

5639 | s3_pathLength | maximum path length of the substituent 3 |

5640 | s4_pathLength | maximum path length of the substituent 4 |

5641 | s1_relPathLength | maximum path length of the substituent 1 normed by the heavy atoms |

5642 | s2_relPathLength | maximum path length of the substituent 2 normed by the heavy atoms |

5643 | s3_relPathLength | maximum path length of the substituent 3 normed by the heavy atoms |

5644 | s4_relPathLength | maximum path length of the substituent 4 normed by the heavy atoms |

5645 | s1_relPathLength_2 | maximum path length of the substituent 1 normed by s1_size |

5646 | s2_relPathLength_2 | maximum path length of the substituent 2 normed by s2_size |

5647 | s3_relPathLength_2 | maximum path length of the substituent 3 normed by s3_size |

5648 | s4_relPathLength_2 | maximum path length of the substituent 4 normed by s4_size |

5649 | s1_numSharedNeighbors | number of shared neighbours in substituent 1 with other substituents |

5650 | s2_numSharedNeighbors | number of shared neighbours in substituent 2 with other substituents |

5651 | s3_numSharedNeighbors | number of shared neighbours in substituent 3 with other substituents |

5652 | s4_numSharedNeighbors | number of shared neighbours in substituent 4 with other substituents |

5653 | s1_numRotBonds | number of rotatable bonds of the substituent 1 |

5654 | s2_numRotBonds | number of rotatable bonds of the substituent 2 |

5655 | s3_numRotBonds | number of rotatable bonds of the substituent 3 |

5656 | s4_numRotBonds | number of rotatable bonds of the substituent 4 |

5657 | s1_numAroBonds | number of aromatic bonds of the substituent 1 |

5658 | s2_numAroBonds | number of aromatic bonds of the substituent 2 |

5659 | s3_numAroBonds | number of aromatic bonds of the substituent 3 |

5660 | s4_numAroBonds | number of aromatic bonds of the substituent 4 |

5661 | s34_size | sum of s3_size and s4_size |

5662 | s34_relSize | sum of s3_relSize and s4_relSize |

5663 | s34_phSize | sum of s3_phSize and s4_phSize |

5664 | s34_phRelSize | sum of s3_phRelSize and s4_phRelSize |

5665 | chiralMoment | similar to the moment of inertia, but centred at the chiral centre |

5666 | chiralPhMoment | similar to chiralMoment, but only taking the N/O atoms into account |