Complete list of molecular descriptors calculated by alvaDesc:

  1. Constitutional indices
  2. Ring descriptors
  3. Topological indices
  4. Walk and path counts
  5. Connectivity indices
  6. Information indices
  7. 2D matrix-based descriptors
  8. 2D autocorrelations
  9. Burden eigenvalues
  10. P_VSA-like descriptors
  11. ETA indices
  12. Edge adjacency indices
  13. Geometrical descriptors
  14. 3D matrix-based descriptors
  15. 3D autocorrelations
  16. RDF descriptors
  17. 3D-MoRSE descriptors
  18. WHIM descriptors
  19. GETAWAY descriptors
  20. Randic molecular profiles
  21. Functional group counts
  22. Atom-centred fragments
  23. Atom-type E-state indices
  24. Pharmacophore descriptors
  25. 2D Atom Pairs
  26. 3D Atom Pairs
  27. Charge descriptors
  28. Molecular properties
  29. Drug-like indices
  30. CATS 3D descriptors
  31. WHALES descriptors
  32. MDE descriptors
  33. 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