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

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 nTA number of terminal atoms
15 nBT number of bonds
16 nBO number of non-H bonds
17 nBM number of multiple bonds
18 SCBO sum of conventional bond orders (H-depleted)
19 RBN number of rotatable bonds
20 RBF rotatable bond fraction
21 nDB number of double bonds
22 nTB number of triple bonds
23 nAB number of aromatic bonds
24 nH number of Hydrogen atoms
25 nC number of Carbon atoms
26 nN number of Nitrogen atoms
27 nO number of Oxygen atoms
28 nP number of Phosphorous atoms
29 nS number of Sulfur atoms
30 nF number of Fluorine atoms
31 nCL number of Chlorine atoms
32 nBR number of Bromine atoms
33 nI number of Iodine atoms
34 nB number of Boron atoms
35 nHM number of heavy atoms
36 nHet number of heteroatoms
37 nX number of halogen atoms
38 H% percentage of H atoms
39 C% percentage of C atoms
40 N% percentage of N atoms
41 O% percentage of O atoms
42 X% percentage of halogen atoms
43 nCsp3 number of sp3 hybridized Carbon atoms
44 nCsp2 number of sp2 hybridized Carbon atoms
45 nCsp number of sp hybridized Carbon atoms
46 max_conj_path maximum number of atoms that can be in conjugation with each other
47 nStructures number of disconnected structures
48 totalcharge total charge

Ring descriptors

No. Name Description
49 nCIC number of rings (cyclomatic number)
50 nCIR number of circuits
51 TRS total ring size
52 Rperim ring perimeter
53 Rbrid ring bridge count
54 MCD molecular cyclized degree
55 RFD ring fusion density
56 RCI ring complexity index
57 NRS number of ring systems
58 NNRS normalized number of ring systems
59 nR03 number of 3-membered rings
60 nR04 number of 4-membered rings
61 nR05 number of 5-membered rings
62 nR06 number of 6-membered rings
63 nR07 number of 7-membered rings
64 nR08 number of 8-membered rings
65 nR09 number of 9-membered rings
66 nR10 number of 10-membered rings
67 nR11 number of 11-membered rings
68 nR12 number of 12-membered rings
69 nBnz number of benzene-like rings
70 ARR aromatic ratio
71 D/Dtr03 distance/detour ring index of order 3
72 D/Dtr04 distance/detour ring index of order 4
73 D/Dtr05 distance/detour ring index of order 5
74 D/Dtr06 distance/detour ring index of order 6
75 D/Dtr07 distance/detour ring index of order 7
76 D/Dtr08 distance/detour ring index of order 8
77 D/Dtr09 distance/detour ring index of order 9
78 D/Dtr10 distance/detour ring index of order 10
79 D/Dtr11 distance/detour ring index of order 11
80 D/Dtr12 distance/detour ring index of order 12

Topological indices

No. Name Description
81 ZM1 first Zagreb index
82 ZM1V first Zagreb index by valence vertex degrees
83 ZM1Kup first Zagreb index by Kupchik vertex degrees
84 ZM1Mad first Zagreb index by Madan vertex degrees
85 ZM1Per first Zagreb index by perturbation vertex degrees
86 ZM1MulPer first Zagreb index by multiplicative perturbation vertex degrees
87 ZM2 second Zagreb index
88 ZM2V second Zagreb index by valence vertex degrees
89 ZM2Kup second Zagreb index by Kupchik vertex degrees
90 ZM2Mad second Zagreb index by Madan vertex degrees
91 ZM2Per second Zagreb index by perturbation vertex degrees
92 ZM2MulPer second Zagreb index by multiplicative perturbation vertex degrees
93 ON0 overall modified Zagreb index of order 0
94 ON0V overall modified Zagreb index of order 0 by valence vertex degrees
95 ON1 overall modified Zagreb index of order 1
96 ON1V overall modified Zagreb index of order 1 by valence vertex degrees
97 Qindex quadratic index
98 BBI Bertz branching index
99 DBI Dragon branching index
100 SNar Narumi simple topological index (log function)
101 HNar Narumi harmonic topological index
102 GNar Narumi geometric topological index
103 Xt total structure connectivity index
104 Dz Pogliani index
105 Ram ramification index
106 BLI Kier benzene-likeliness index
107 Pol polarity number
108 LPRS log of product of row sums (PRS)
109 MSD mean square distance index (Balaban)
110 SPI superpendentic index
111 PJI2 2D Petitjean shape index
112 ECC eccentricity
113 AECC average eccentricity
114 DECC eccentric
115 MDDD mean distance degree deviation
116 UNIP unipolarity
117 CENT centralization
118 VAR variation
119 ICR radial centric information index
120 MaxTD max topological distance
121 MeanTD mean pairwise topological distance
122 MaxDD max detour distance
123 MeanDD mean pairwise detour distance
124 SMTI Schultz Molecular Topological Index (MTI)
125 SMTIV Schultz Molecular Topological Index by valence vertex degrees
126 GMTI Gutman Molecular Topological Index
127 GMTIV Gutman Molecular Topological Index by valence vertex degrees
128 Xu Xu index
129 CSI eccentric connectivity index
130 Wap all-path Wiener index
131 S1K 1-path Kier alpha-modified shape index
132 S2K 2-path Kier alpha-modified shape index
133 S3K 3-path Kier alpha-modified shape index
134 PHI Kier flexibility index
135 PW2 path/walk 2 – Randic shape index
136 PW3 path/walk 3 – Randic shape index
137 PW4 path/walk 4 – Randic shape index
138 PW5 path/walk 5 – Randic shape index
139 MAXDN maximal electrotopological negative variation
140 MAXDP maximal electrotopological positive variation
141 DELS molecular electrotopological variation
142 TIE E-state topological parameter
143 Psi_i_s intrinsic state pseudoconnectivity index – type S
144 Psi_i_A intrinsic state pseudoconnectivity index – type S average
145 Psi_i_0 intrinsic state pseudoconnectivity index – type 0
146 Psi_i_1 intrinsic state pseudoconnectivity index – type 1
147 Psi_i_t intrinsic state pseudoconnectivity index – type T
148 Psi_i_0d intrinsic state pseudoconnectivity index – type 0d
149 Psi_i_1d intrinsic state pseudoconnectivity index – type 1d
150 Psi_i_1s intrinsic state pseudoconnectivity index – type 1s
151 Psi_e_A electrotopological state pseudoconnectivity index – type S average
152 Psi_e_0 electrotopological state pseudoconnectivity index – type 0
153 Psi_e_1 electrotopological state pseudoconnectivity index – type 1
154 Psi_e_t electrotopological state pseudoconnectivity index – type T
155 Psi_e_0d electrotopological state pseudoconnectivity index – type 0d
156 Psi_e_1d electrotopological state pseudoconnectivity index – type 1d
157 Psi_e_1s electrotopological state pseudoconnectivity index – type 1s
158 BAC Balaban centric index
159 LOC lopping centric index

Walk and path counts

No. Name Description
160 MWC01 molecular walk count of order 1
161 MWC02 molecular walk count of order 2
162 MWC03 molecular walk count of order 3
163 MWC04 molecular walk count of order 4
164 MWC05 molecular walk count of order 5
165 MWC06 molecular walk count of order 6
166 MWC07 molecular walk count of order 7
167 MWC08 molecular walk count of order 8
168 MWC09 molecular walk count of order 9
169 MWC10 molecular walk count of order 10
170 SRW02 self-returning walk count of order 2
171 SRW03 self-returning walk count of order 3
172 SRW04 self-returning walk count of order 4
173 SRW05 self-returning walk count of order 5
174 SRW06 self-returning walk count of order 6
175 SRW07 self-returning walk count of order 7
176 SRW08 self-returning walk count of order 8
177 SRW09 self-returning walk count of order 9
178 SRW10 self-returning walk count of order 10
179 MPC01 molecular path count of order 1 (no. of non-H bonds)
180 MPC02 molecular path count of order 2 (Gordon-Scantlebury index)
181 MPC03 molecular path count of order 3
182 MPC04 molecular path count of order 4
183 MPC05 molecular path count of order 5
184 MPC06 molecular path count of order 6
185 MPC07 molecular path count of order 7
186 MPC08 molecular path count of order 8
187 MPC09 molecular path count of order 9
188 MPC10 molecular path count of order 10
189 piPC01 molecular multiple path count of order 1
190 piPC02 molecular multiple path count of order 2
191 piPC03 molecular multiple path count of order 3
192 piPC04 molecular multiple path count of order 4
193 piPC05 molecular multiple path count of order 5
194 piPC06 molecular multiple path count of order 6
195 piPC07 molecular multiple path count of order 7
196 piPC08 molecular multiple path count of order 8
197 piPC09 molecular multiple path count of order 9
198 piPC10 molecular multiple path count of order 10
199 TWC total walk count
200 TPC total path count
201 piID conventional bond order ID number
202 PCR ratio of multiple path count over path count
203 PCD difference between multiple path count and path count
204 CID Randic ID number
205 BID Balaban ID number

Connectivity indices

No. Name Description
206 X0 connectivity index of order 0
207 X1 connectivity index of order 1 (Randic connectivity index)
208 X2 connectivity index of order 2
209 X3 connectivity index of order 3
210 X4 connectivity index of order 4
211 X5 connectivity index of order 5
212 X0A average connectivity index of order 0
213 X1A average connectivity index of order 1
214 X2A average connectivity index of order 2
215 X3A average connectivity index of order 3
216 X4A average connectivity index of order 4
217 X5A average connectivity index of order 5
218 X0v valence connectivity index of order 0
219 X1v valence connectivity index of order 1
220 X2v valence connectivity index of order 2
221 X3v valence connectivity index of order 3
222 X4v valence connectivity index of order 4
223 X5v valence connectivity index of order 5
224 X0Av average valence connectivity index of order 0
225 X1Av average valence connectivity index of order 1
226 X2Av average valence connectivity index of order 2
227 X3Av average valence connectivity index of order 3
228 X4Av average valence connectivity index of order 4
229 X5Av average valence connectivity index of order 5
230 X0sol solvation connectivity index of order 0
231 X1sol solvation connectivity index of order 1
232 X2sol solvation connectivity index of order 2
233 X3sol solvation connectivity index of order 3
234 X4sol solvation connectivity index of order 4
235 X5sol solvation connectivity index of order 5
236 XMOD modified Randic index
237 RDCHI reciprocal distance sum Randic-like index
238 RDSQ reciprocal distance sum inverse Randic-like index
239 X1Kup Kupchik connectivity index
240 X1Mad connectivity topochemical index
241 X1Per perturbation connectivity index
242 X1MulPer multiplicative perturbation connectivity index

Information indices

No. Name Description
243 ISIZ information index on molecular size
244 IAC total information index on atomic composition
245 AAC mean information index on atomic composition
246 IDE mean information content on the distance equality
247 IDM mean information content on the distance magnitude
248 IDDE mean information content on the distance degree equality
249 IDDM mean information content on the distance degree magnitude
250 IDET total information content on the distance equality
251 IDMT total information content on the distance magnitude
252 IVDE mean information content on the vertex degree equality
253 IVDM mean information content on the vertex degree magnitude
254 Ges Number of symmetry classes (based on electrotopological state)
255 rGes Relative number of symmetry classes (based on electrotopological state)
256 S0K Kier symmetry index
257 HVcpx graph vertex complexity index
258 HDcpx graph distance complexity index (log function)
259 Uindex Balaban U index
260 Vindex Balaban V index
261 Xindex Balaban X index
262 Yindex Balaban Y index
263 IC0 Information Content index (neighborhood symmetry of 0-order)
264 IC1 Information Content index (neighborhood symmetry of 1-order)
265 IC2 Information Content index (neighborhood symmetry of 2-order)
266 IC3 Information Content index (neighborhood symmetry of 3-order)
267 IC4 Information Content index (neighborhood symmetry of 4-order)
268 IC5 Information Content index (neighborhood symmetry of 5-order)
269 TIC0 Total Information Content index (neighborhood symmetry of 0-order)
270 TIC1 Total Information Content index (neighborhood symmetry of 1-order)
271 TIC2 Total Information Content index (neighborhood symmetry of 2-order)
272 TIC3 Total Information Content index (neighborhood symmetry of 3-order)
273 TIC4 Total Information Content index (neighborhood symmetry of 4-order)
274 TIC5 Total Information Content index (neighborhood symmetry of 5-order)
275 SIC0 Structural Information Content index (neighborhood symmetry of 0-order)
276 SIC1 Structural Information Content index (neighborhood symmetry of 1-order)
277 SIC2 Structural Information Content index (neighborhood symmetry of 2-order)
278 SIC3 Structural Information Content index (neighborhood symmetry of 3-order)
279 SIC4 Structural Information Content index (neighborhood symmetry of 4-order)
280 SIC5 Structural Information Content index (neighborhood symmetry of 5-order)
281 CIC0 Complementary Information Content index (neighborhood symmetry of 0-order)
282 CIC1 Complementary Information Content index (neighborhood symmetry of 1-order)
283 CIC2 Complementary Information Content index (neighborhood symmetry of 2-order)
284 CIC3 Complementary Information Content index (neighborhood symmetry of 3-order)
285 CIC4 Complementary Information Content index (neighborhood symmetry of 4-order)
286 CIC5 Complementary Information Content index (neighborhood symmetry of 5-order)
287 BIC0 Bond Information Content index (neighborhood symmetry of 0-order)
288 BIC1 Bond Information Content index (neighborhood symmetry of 1-order)
289 BIC2 Bond Information Content index (neighborhood symmetry of 2-order)
290 BIC3 Bond Information Content index (neighborhood symmetry of 3-order)
291 BIC4 Bond Information Content index (neighborhood symmetry of 4-order)
292 BIC5 Bond Information Content index (neighborhood symmetry of 5-order)

2D matrix-based descriptors

No. Name Description
293 J_A Balaban-like index from adjacency matrix
294 SpPos_A spectral positive sum from adjacency matrix
295 SpPosA_A normalized spectral positive sum from adjacency matrix
296 SpPosLog_A logarithmic spectral positive sum from adjacency matrix
297 SpMax_A leading eigenvalue from adjacency matrix (Lovasz-Pelikan index)
298 SpMaxA_A normalized leading eigenvalue from adjacency matrix
299 SpDiam_A spectral diameter from adjacency matrix
300 SpAD_A spectral absolute deviation from adjacency matrix
301 SpMAD_A spectral mean absolute deviation from adjacency matrix
302 Ho_A Hosoya-like index (log function) from adjacency matrix
303 EE_A Estrada-like index (log function) from adjacency matrix
304 VE1_A coefficient sum of the last eigenvector (absolute values) from adjacency matrix
305 VE2_A average coefficient of the last eigenvector (absolute values) from adjacency matrix
306 VE3_A logarithmic coefficient sum of the last eigenvector (absolute values) from adjacency matrix
307 VE1sign_A coefficient sum of the last eigenvector from adjacency matrix
308 VE2sign_A average coefficient of the last eigenvector from adjacency matrix
309 VE3sign_A logarithmic coefficient sum of the last eigenvector from adjacency matrix
310 VR1_A Randic-like eigenvector-based index from adjacency matrix
311 VR2_A normalized Randic-like eigenvector-based index from adjacency matrix
312 VR3_A logarithmic Randic-like eigenvector-based index from adjacency matrix
313 Wi_D Wiener-like index from topological distance matrix (Wiener index)
314 WiA_D average Wiener-like index from topological distance matrix
315 AVS_D average vertex sum from topological distance matrix
316 H_D Harary-like index from topological distance matrix (Harary index)
317 Chi_D Randic-like index from topological distance matrix
318 ChiA_D average Randic-like index from topological distance matrix
319 J_D Balaban-like index from topological distance matrix (Balaban distance connectivity index)
320 HyWi_D hyper-Wiener-like index (log function) from topological distance matrix
321 SpPos_D spectral positive sum from topological distance matrix
322 SpPosA_D normalized spectral positive sum from topological distance matrix
323 SpPosLog_D logarithmic spectral positive sum from topological distance matrix
324 SpMax_D leading eigenvalue from topological distance matrix
325 SpMaxA_D normalized leading eigenvalue from topological distance matrix
326 SpDiam_D spectral diameter from topological distance matrix
327 SpAD_D spectral absolute deviation from topological distance matrix
328 SpMAD_D spectral mean absolute deviation from topological distance matrix
329 Ho_D Hosoya-like index (log function) from topological distance matrix
330 EE_D Estrada-like index (log function) from topological distance matrix
331 SM2_D spectral moment of order 2 from topological distance matrix
332 SM3_D spectral moment of order 3 from topological distance matrix
333 SM4_D spectral moment of order 4 from topological distance matrix
334 SM5_D spectral moment of order 5 from topological distance matrix
335 SM6_D spectral moment of order 6 from topological distance matrix
336 VE1_D coefficient sum of the last eigenvector (absolute values) from topological distance matrix
337 VE2_D average coefficient of the last eigenvector (absolute values) from topological distance matrix
338 VE3_D logarithmic coefficient sum of the last eigenvector (absolute values) from topological distance matrix
339 VE1sign_D coefficient sum of the last eigenvector from topological distance matrix
340 VE2sign_D average coefficient of the last eigenvector from topological distance matrix
341 VE3sign_D logarithmic coefficient sum of the last eigenvector from topological distance matrix
342 VR1_D Randic-like eigenvector-based index from topological distance matrix
343 VR2_D normalized Randic-like eigenvector-based index from topological distance matrix
344 VR3_D logarithmic Randic-like eigenvector-based index from topological distance matrix
345 QW_L quasi-Wiener index (Kirchhoff number) from Laplace matrix
346 TI1_L first Mohar index from Laplace matrix
347 TI2_L second Mohar index from Laplace matrix
348 STN_L spanning tree number (log function) from Laplace matrix
349 SpPos_L spectral positive sum from Laplace matrix
350 SpPosA_L normalized spectral positive sum from Laplace matrix
351 SpPosLog_L logarithmic spectral positive sum from Laplace matrix
352 SpMax_L leading eigenvalue from Laplace matrix
353 SpMaxA_L normalized leading eigenvalue from Laplace matrix
354 SpDiam_L spectral diameter from Laplace matrix
355 SpAD_L spectral absolute deviation from Laplace matrix
356 SpMAD_L spectral mean absolute deviation from Laplace matrix
357 Ho_L Hosoya-like index (log function) from Laplace matrix
358 EE_L Estrada-like index (log function) from Laplace matrix
359 SM2_L spectral moment of order 2 from Laplace matrix
360 SM3_L spectral moment of order 3 from Laplace matrix
361 SM4_L spectral moment of order 4 from Laplace matrix
362 SM5_L spectral moment of order 5 from Laplace matrix
363 SM6_L spectral moment of order 6 from Laplace matrix
364 VE1_L coefficient sum of the last eigenvector (absolute values) from Laplace matrix
365 VE2_L average coefficient of the last eigenvector (absolute values) from Laplace matrix
366 VE3_L logarithmic coefficient sum of the last eigenvector (absolute values) from Laplace matrix
367 VE1sign_L coefficient sum of the last eigenvector from Laplace matrix
368 VE2sign_L average coefficient of the last eigenvector from Laplace matrix
369 VE3sign_L logarithmic coefficient sum of the last eigenvector from Laplace matrix
370 VR1_L Randic-like eigenvector-based index from Laplace matrix
371 VR2_L normalized Randic-like eigenvector-based index from Laplace matrix
372 VR3_L logarithmic Randic-like eigenvector-based index from Laplace matrix
373 AVS_X average vertex sum from chi matrix
374 H_X Harary-like index from chi matrix
375 Chi_X Randic-like index from chi matrix
376 ChiA_X average Randic-like index from chi matrix
377 J_X Balaban-like index from chi matrix
378 HyWi_X hyper-Wiener-like index (log function) from chi matrix
379 SpPos_X spectral positive sum from chi matrix
380 SpPosA_X normalized spectral positive sum from chi matrix
381 SpPosLog_X logarithmic spectral positive sum from chi matrix
382 SpMax_X leading eigenvalue from chi matrix
383 SpMaxA_X normalized leading eigenvalue from chi matrix
384 SpDiam_X spectral diameter from chi matrix
385 SpAD_X spectral absolute deviation from chi matrix
386 SpMAD_X spectral mean absolute deviation from chi matrix
387 Ho_X Hosoya-like index (log function) from chi matrix
388 EE_X Estrada-like index (log function) from chi matrix
389 SM2_X spectral moment of order 2 from chi matrix
390 SM3_X spectral moment of order 3 from chi matrix
391 SM4_X spectral moment of order 4 from chi matrix
392 SM5_X spectral moment of order 5 from chi matrix
393 SM6_X spectral moment of order 6 from chi matrix
394 VE1_X coefficient sum of the last eigenvector (absolute values) from chi matrix
395 VE2_X average coefficient of the last eigenvector (absolute values) from chi matrix
396 VE3_X logarithmic coefficient sum of the last eigenvector (absolute values) from chi matrix
397 VE1sign_X coefficient sum of the last eigenvector from chi matrix
398 VE2sign_X average coefficient of the last eigenvector from chi matrix
399 VE3sign_X logarithmic coefficient sum of the last eigenvector from chi matrix
400 VR1_X Randic-like eigenvector-based index from chi matrix
401 VR2_X normalized Randic-like eigenvector-based index from chi matrix
402 VR3_X logarithmic Randic-like eigenvector-based index from chi matrix
403 Wi_H2 Wiener-like index from reciprocal squared distance matrix
404 WiA_H2 average Wiener-like index from reciprocal squared distance matrix
405 AVS_H2 average vertex sum from reciprocal squared distance matrix
406 Chi_H2 Randic-like index from reciprocal squared distance matrix
407 ChiA_H2 average Randic-like index from reciprocal squared distance matrix
408 J_H2 Balaban-like index from reciprocal squared distance matrix
409 HyWi_H2 hyper-Wiener-like index (log function) from reciprocal squared distance matrix
410 SpPos_H2 spectral positive sum from reciprocal squared distance matrix
411 SpPosA_H2 normalized spectral positive sum from reciprocal squared distance matrix
412 SpPosLog_H2 logarithmic spectral positive sum from reciprocal squared distance matrix
413 SpMax_H2 leading eigenvalue from reciprocal squared distance matrix
414 SpMaxA_H2 normalized leading eigenvalue from reciprocal squared distance matrix
415 SpDiam_H2 spectral diameter from reciprocal squared distance matrix
416 SpAD_H2 spectral absolute deviation from reciprocal squared distance matrix
417 SpMAD_H2 spectral mean absolute deviation from reciprocal squared distance matrix
418 Ho_H2 Hosoya-like index (log function) from reciprocal squared distance matrix
419 EE_H2 Estrada-like index (log function) from reciprocal squared distance matrix
420 SM2_H2 spectral moment of order 2 from reciprocal squared distance matrix
421 SM3_H2 spectral moment of order 3 from reciprocal squared distance matrix
422 SM4_H2 spectral moment of order 4 from reciprocal squared distance matrix
423 SM5_H2 spectral moment of order 5 from reciprocal squared distance matrix
424 SM6_H2 spectral moment of order 6 from reciprocal squared distance matrix
425 VE1_H2 coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix
426 VE2_H2 average coefficient of the last eigenvector (absolute values) from reciprocal squared distance matrix
427 VE3_H2 logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared distance matrix
428 VE1sign_H2 coefficient sum of the last eigenvector from reciprocal squared distance matrix
429 VE2sign_H2 average coefficient of the last eigenvector from reciprocal squared distance matrix
430 VE3sign_H2 logarithmic coefficient sum of the last eigenvector from reciprocal squared distance matrix
431 VR1_H2 Randic-like eigenvector-based index from reciprocal squared distance matrix
432 VR2_H2 normalized Randic-like eigenvector-based index from reciprocal squared distance matrix
433 VR3_H2 logarithmic Randic-like eigenvector-based index from reciprocal squared distance matrix
434 Wi_Dt Wiener-like index from detour matrix (detour index)
435 WiA_Dt average Wiener-like index from detour matrix
436 AVS_Dt average vertex sum from detour matrix
437 H_Dt Harary-like index from detour matrix
438 Chi_Dt Randic-like index from detour matrix
439 ChiA_Dt average Randic-like index from detour matrix
440 J_Dt Balaban-like index from detour matrix
441 HyWi_Dt hyper-Wiener-like index (log function) from detour matrix
442 SpPos_Dt spectral positive sum from detour matrix
443 SpPosA_Dt normalized spectral positive sum from detour matrix
444 SpPosLog_Dt logarithmic spectral positive sum from detour matrix
445 SpMax_Dt leading eigenvalue from detour matrix
446 SpMaxA_Dt normalized leading eigenvalue from detour matrix
447 SpDiam_Dt spectral diameter from detour matrix
448 SpAD_Dt spectral absolute deviation from detour matrix
449 SpMAD_Dt spectral mean absolute deviation from detour matrix
450 Ho_Dt Hosoya-like index (log function) from detour matrix
451 EE_Dt Estrada-like index (log function) from detour matrix
452 SM2_Dt spectral moment of order 2 from detour matrix
453 SM3_Dt spectral moment of order 3 from detour matrix
454 SM4_Dt spectral moment of order 4 from detour matrix
455 SM5_Dt spectral moment of order 5 from detour matrix
456 SM6_Dt spectral moment of order 6 from detour matrix
457 VE1_Dt coefficient sum of the last eigenvector (absolute values) from detour matrix
458 VE2_Dt average coefficient of the last eigenvector (absolute values) from detour matrix
459 VE3_Dt logarithmic coefficient sum of the last eigenvector (absolute values) from detour matrix
460 VE1sign_Dt coefficient sum of the last eigenvector from detour matrix
461 VE2sign_Dt average coefficient of the last eigenvector from detour matrix
462 VE3sign_Dt logarithmic coefficient sum of the last eigenvector from detour matrix
463 VR1_Dt Randic-like eigenvector-based index from detour matrix
464 VR2_Dt normalized Randic-like eigenvector-based index from detour matrix
465 VR3_Dt logarithmic Randic-like eigenvector-based index from detour matrix
466 Wi_D/Dt Wiener-like index from distance/detour matrix
467 WiA_D/Dt average Wiener-like index from distance/detour matrix
468 AVS_D/Dt average vertex sum from distance/detour matrix
469 H_D/Dt Harary-like index from distance/detour matrix
470 Chi_D/Dt Randic-like index from distance/detour matrix
471 ChiA_D/Dt average Randic-like index from distance/detour matrix
472 J_D/Dt Balaban-like index from distance/detour matrix
473 HyWi_D/Dt hyper-Wiener-like index (log function) from distance/detour matrix
474 SpPos_D/Dt spectral positive sum from distance/detour matrix
475 SpPosA_D/Dt normalized spectral positive sum from distance/detour matrix
476 SpPosLog_D/Dt logarithmic spectral positive sum from distance/detour matrix
477 SpMax_D/Dt leading eigenvalue from distance/detour matrix
478 SpMaxA_D/Dt normalized leading eigenvalue from distance/detour matrix
479 SpDiam_D/Dt spectral diameter from distance/detour matrix
480 SpAD_D/Dt spectral absolute deviation from distance/detour matrix
481 SpMAD_D/Dt spectral mean absolute deviation from distance/detour matrix
482 Ho_D/Dt Hosoya-like index (log function) from distance/detour matrix
483 EE_D/Dt Estrada-like index (log function) from distance/detour matrix
484 SM2_D/Dt spectral moment of order 2 from distance/detour matrix
485 SM3_D/Dt spectral moment of order 3 from distance/detour matrix
486 SM4_D/Dt spectral moment of order 4 from distance/detour matrix
487 SM5_D/Dt spectral moment of order 5 from distance/detour matrix
488 SM6_D/Dt spectral moment of order 6 from distance/detour matrix
489 VE1_D/Dt coefficient sum of the last eigenvector (absolute values) from distance/detour matrix
490 VE2_D/Dt average coefficient of the last eigenvector (absolute values) from distance/detour matrix
491 VE3_D/Dt logarithmic coefficient sum of the last eigenvector (absolute values) from distance/detour matrix
492 VE1sign_D/Dt coefficient sum of the last eigenvector from distance/detour matrix
493 VE2sign_D/Dt average coefficient of the last eigenvector from distance/detour matrix
494 VE3sign_D/Dt logarithmic coefficient sum of the last eigenvector from distance/detour matrix
495 VR1_D/Dt Randic-like eigenvector-based index from distance/detour matrix
496 VR2_D/Dt normalized Randic-like eigenvector-based index from distance/detour matrix
497 VR3_D/Dt logarithmic Randic-like eigenvector-based index from distance/detour matrix
498 Wi_Dz(Z) Wiener-like index from Barysz matrix weighted by atomic number
499 WiA_Dz(Z) average Wiener-like index from Barysz matrix weighted by atomic number
500 AVS_Dz(Z) average vertex sum from Barysz matrix weighted by atomic number
501 H_Dz(Z) Harary-like index from Barysz matrix weighted by atomic number
502 Chi_Dz(Z) Randic-like index from Barysz matrix weighted by atomic number
503 ChiA_Dz(Z) average Randic-like index from Barysz matrix weighted by atomic number
504 J_Dz(Z) Balaban-like index from Barysz matrix weighted by atomic number
505 HyWi_Dz(Z) hyper-Wiener-like index (log function) from Barysz matrix weighted by atomic number
506 SpAbs_Dz(Z) graph energy from Barysz matrix weighted by atomic number
507 SpPos_Dz(Z) spectral positive sum from Barysz matrix weighted by atomic number
508 SpPosA_Dz(Z) normalized spectral positive sum from Barysz matrix weighted by atomic number
509 SpPosLog_Dz(Z) logarithmic spectral positive sum from Barysz matrix weighted by atomic number
510 SpMax_Dz(Z) leading eigenvalue from Barysz matrix weighted by atomic number
511 SpMaxA_Dz(Z) normalized leading eigenvalue from Barysz matrix weighted by atomic number
512 SpDiam_Dz(Z) spectral diameter from Barysz matrix weighted by atomic number
513 SpAD_Dz(Z) spectral absolute deviation from Barysz matrix weighted by atomic number
514 SpMAD_Dz(Z) spectral mean absolute deviation from Barysz matrix weighted by atomic number
515 Ho_Dz(Z) Hosoya-like index (log function) from Barysz matrix weighted by atomic number
516 EE_Dz(Z) Estrada-like index (log function) from Barysz matrix weighted by atomic number
517 SM1_Dz(Z) spectral moment of order 1 from Barysz matrix weighted by atomic number
518 SM2_Dz(Z) spectral moment of order 2 from Barysz matrix weighted by atomic number
519 SM3_Dz(Z) spectral moment of order 3 from Barysz matrix weighted by atomic number
520 SM4_Dz(Z) spectral moment of order 4 from Barysz matrix weighted by atomic number
521 SM5_Dz(Z) spectral moment of order 5 from Barysz matrix weighted by atomic number
522 SM6_Dz(Z) spectral moment of order 6 from Barysz matrix weighted by atomic number
523 VE1_Dz(Z) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number
524 VE2_Dz(Z) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number
525 VE3_Dz(Z) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by atomic number
526 VE1sign_Dz(Z) coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number
527 VE2sign_Dz(Z) average coefficient of the last eigenvector from Barysz matrix weighted by atomic number
528 VE3sign_Dz(Z) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by atomic number
529 VR1_Dz(Z) Randic-like eigenvector-based index from Barysz matrix weighted by atomic number
530 VR2_Dz(Z) normalized Randic-like eigenvector-based index from Barysz matrix weighted by atomic number
531 VR3_Dz(Z) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by atomic number
532 Wi_Dz(m) Wiener-like index from Barysz matrix weighted by mass
533 WiA_Dz(m) average Wiener-like index from Barysz matrix weighted by mass
534 AVS_Dz(m) average vertex sum from Barysz matrix weighted by mass
535 H_Dz(m) Harary-like index from Barysz matrix weighted by mass
536 Chi_Dz(m) Randic-like index from Barysz matrix weighted by mass
537 ChiA_Dz(m) average Randic-like index from Barysz matrix weighted by mass
538 J_Dz(m) Balaban-like index from Barysz matrix weighted by mass
539 HyWi_Dz(m) hyper-Wiener-like index (log function) from Barysz matrix weighted by mass
540 SpAbs_Dz(m) graph energy from Barysz matrix weighted by mass
541 SpPos_Dz(m) spectral positive sum from Barysz matrix weighted by mass
542 SpPosA_Dz(m) normalized spectral positive sum from Barysz matrix weighted by mass
543 SpPosLog_Dz(m) logarithmic spectral positive sum from Barysz matrix weighted by mass
544 SpMax_Dz(m) leading eigenvalue from Barysz matrix weighted by mass
545 SpMaxA_Dz(m) normalized leading eigenvalue from Barysz matrix weighted by mass
546 SpDiam_Dz(m) spectral diameter from Barysz matrix weighted by mass
547 SpAD_Dz(m) spectral absolute deviation from Barysz matrix weighted by mass
548 SpMAD_Dz(m) spectral mean absolute deviation from Barysz matrix weighted by mass
549 Ho_Dz(m) Hosoya-like index (log function) from Barysz matrix weighted by mass
550 EE_Dz(m) Estrada-like index (log function) from Barysz matrix weighted by mass
551 SM1_Dz(m) spectral moment of order 1 from Barysz matrix weighted by mass
552 SM2_Dz(m) spectral moment of order 2 from Barysz matrix weighted by mass
553 SM3_Dz(m) spectral moment of order 3 from Barysz matrix weighted by mass
554 SM4_Dz(m) spectral moment of order 4 from Barysz matrix weighted by mass
555 SM5_Dz(m) spectral moment of order 5 from Barysz matrix weighted by mass
556 SM6_Dz(m) spectral moment of order 6 from Barysz matrix weighted by mass
557 VE1_Dz(m) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by mass
558 VE2_Dz(m) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by mass
559 VE3_Dz(m) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by mass
560 VE1sign_Dz(m) coefficient sum of the last eigenvector from Barysz matrix weighted by mass
561 VE2sign_Dz(m) average coefficient of the last eigenvector from Barysz matrix weighted by mass
562 VE3sign_Dz(m) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by mass
563 VR1_Dz(m) Randic-like eigenvector-based index from Barysz matrix weighted by mass
564 VR2_Dz(m) normalized Randic-like eigenvector-based index from Barysz matrix weighted by mass
565 VR3_Dz(m) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by mass
566 Wi_Dz(v) Wiener-like index from Barysz matrix weighted by van der Waals volume
567 WiA_Dz(v) average Wiener-like index from Barysz matrix weighted by van der Waals volume
568 AVS_Dz(v) average vertex sum from Barysz matrix weighted by van der Waals volume
569 H_Dz(v) Harary-like index from Barysz matrix weighted by van der Waals volume
570 Chi_Dz(v) Randic-like index from Barysz matrix weighted by van der Waals volume
571 ChiA_Dz(v) average Randic-like index from Barysz matrix weighted by van der Waals volume
572 J_Dz(v) Balaban-like index from Barysz matrix weighted by van der Waals volume
573 HyWi_Dz(v) hyper-Wiener-like index (log function) from Barysz matrix weighted by van der Waals volume
574 SpAbs_Dz(v) graph energy from Barysz matrix weighted by van der Waals volume
575 SpPos_Dz(v) spectral positive sum from Barysz matrix weighted by van der Waals volume
576 SpPosA_Dz(v) normalized spectral positive sum from Barysz matrix weighted by van der Waals volume
577 SpPosLog_Dz(v) logarithmic spectral positive sum from Barysz matrix weighted by van der Waals volume
578 SpMax_Dz(v) leading eigenvalue from Barysz matrix weighted by van der Waals volume
579 SpMaxA_Dz(v) normalized leading eigenvalue from Barysz matrix weighted by van der Waals volume
580 SpDiam_Dz(v) spectral diameter from Barysz matrix weighted by van der Waals volume
581 SpAD_Dz(v) spectral absolute deviation from Barysz matrix weighted by van der Waals volume
582 SpMAD_Dz(v) spectral mean absolute deviation from Barysz matrix weighted by van der Waals volume
583 Ho_Dz(v) Hosoya-like index (log function) from Barysz matrix weighted by van der Waals volume
584 EE_Dz(v) Estrada-like index (log function) from Barysz matrix weighted by van der Waals volume
585 SM1_Dz(v) spectral moment of order 1 from Barysz matrix weighted by van der Waals volume
586 SM2_Dz(v) spectral moment of order 2 from Barysz matrix weighted by van der Waals volume
587 SM3_Dz(v) spectral moment of order 3 from Barysz matrix weighted by van der Waals volume
588 SM4_Dz(v) spectral moment of order 4 from Barysz matrix weighted by van der Waals volume
589 SM5_Dz(v) spectral moment of order 5 from Barysz matrix weighted by van der Waals volume
590 SM6_Dz(v) spectral moment of order 6 from Barysz matrix weighted by van der Waals volume
591 VE1_Dz(v) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume
592 VE2_Dz(v) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume
593 VE3_Dz(v) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by van der Waals volume
594 VE1sign_Dz(v) coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume
595 VE2sign_Dz(v) average coefficient of the last eigenvector from Barysz matrix weighted by van der Waals volume
596 VE3sign_Dz(v) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by van der Waals volume
597 VR1_Dz(v) Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume
598 VR2_Dz(v) normalized Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume
599 VR3_Dz(v) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by van der Waals volume
600 Wi_Dz(e) Wiener-like index from Barysz matrix weighted by Sanderson electronegativity
601 WiA_Dz(e) average Wiener-like index from Barysz matrix weighted by Sanderson electronegativity
602 AVS_Dz(e) average vertex sum from Barysz matrix weighted by Sanderson electronegativity
603 H_Dz(e) Harary-like index from Barysz matrix weighted by Sanderson electronegativity
604 Chi_Dz(e) Randic-like index from Barysz matrix weighted by Sanderson electronegativity
605 ChiA_Dz(e) average Randic-like index from Barysz matrix weighted by Sanderson electronegativity
606 J_Dz(e) Balaban-like index from Barysz matrix weighted by Sanderson electronegativity
607 HyWi_Dz(e) hyper-Wiener-like index (log function) from Barysz matrix weighted by Sanderson electronegativity
608 SpAbs_Dz(e) graph energy from Barysz matrix weighted by Sanderson electronegativity
609 SpPos_Dz(e) spectral positive sum from Barysz matrix weighted by Sanderson electronegativity
610 SpPosA_Dz(e) normalized spectral positive sum from Barysz matrix weighted by Sanderson electronegativity
611 SpPosLog_Dz(e) logarithmic spectral positive sum from Barysz matrix weighted by Sanderson electronegativity
612 SpMax_Dz(e) leading eigenvalue from Barysz matrix weighted by Sanderson electronegativity
613 SpMaxA_Dz(e) normalized leading eigenvalue from Barysz matrix weighted by Sanderson electronegativity
614 SpDiam_Dz(e) spectral diameter from Barysz matrix weighted by Sanderson electronegativity
615 SpAD_Dz(e) spectral absolute deviation from Barysz matrix weighted by Sanderson electronegativity
616 SpMAD_Dz(e) spectral mean absolute deviation from Barysz matrix weighted by Sanderson electronegativity
617 Ho_Dz(e) Hosoya-like index (log function) from Barysz matrix weighted by Sanderson electronegativity
618 EE_Dz(e) Estrada-like index (log function) from Barysz matrix weighted by Sanderson electronegativity
619 SM1_Dz(e) spectral moment of order 1 from Barysz matrix weighted by Sanderson electronegativity
620 SM2_Dz(e) spectral moment of order 2 from Barysz matrix weighted by Sanderson electronegativity
621 SM3_Dz(e) spectral moment of order 3 from Barysz matrix weighted by Sanderson electronegativity
622 SM4_Dz(e) spectral moment of order 4 from Barysz matrix weighted by Sanderson electronegativity
623 SM5_Dz(e) spectral moment of order 5 from Barysz matrix weighted by Sanderson electronegativity
624 SM6_Dz(e) spectral moment of order 6 from Barysz matrix weighted by Sanderson electronegativity
625 VE1_Dz(e) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity
626 VE2_Dz(e) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity
627 VE3_Dz(e) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by Sanderson electronegativity
628 VE1sign_Dz(e) coefficient sum of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity
629 VE2sign_Dz(e) average coefficient of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity
630 VE3sign_Dz(e) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by Sanderson electronegativity
631 VR1_Dz(e) Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity
632 VR2_Dz(e) normalized Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity
633 VR3_Dz(e) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by Sanderson electronegativity
634 Wi_Dz(p) Wiener-like index from Barysz matrix weighted by polarizability
635 WiA_Dz(p) average Wiener-like index from Barysz matrix weighted by polarizability
636 AVS_Dz(p) average vertex sum from Barysz matrix weighted by polarizability
637 H_Dz(p) Harary-like index from Barysz matrix weighted by polarizability
638 Chi_Dz(p) Randic-like index from Barysz matrix weighted by polarizability
639 ChiA_Dz(p) average Randic-like index from Barysz matrix weighted by polarizability
640 J_Dz(p) Balaban-like index from Barysz matrix weighted by polarizability
641 HyWi_Dz(p) hyper-Wiener-like index (log function) from Barysz matrix weighted by polarizability
642 SpAbs_Dz(p) graph energy from Barysz matrix weighted by polarizability
643 SpPos_Dz(p) spectral positive sum from Barysz matrix weighted by polarizability
644 SpPosA_Dz(p) normalized spectral positive sum from Barysz matrix weighted by polarizability
645 SpPosLog_Dz(p) logarithmic spectral positive sum from Barysz matrix weighted by polarizability
646 SpMax_Dz(p) leading eigenvalue from Barysz matrix weighted by polarizability
647 SpMaxA_Dz(p) normalized leading eigenvalue from Barysz matrix weighted by polarizability
648 SpDiam_Dz(p) spectral diameter from Barysz matrix weighted by polarizability
649 SpAD_Dz(p) spectral absolute deviation from Barysz matrix weighted by polarizability
650 SpMAD_Dz(p) spectral mean absolute deviation from Barysz matrix weighted by polarizability
651 Ho_Dz(p) Hosoya-like index (log function) from Barysz matrix weighted by polarizability
652 EE_Dz(p) Estrada-like index (log function) from Barysz matrix weighted by polarizability
653 SM1_Dz(p) spectral moment of order 1 from Barysz matrix weighted by polarizability
654 SM2_Dz(p) spectral moment of order 2 from Barysz matrix weighted by polarizability
655 SM3_Dz(p) spectral moment of order 3 from Barysz matrix weighted by polarizability
656 SM4_Dz(p) spectral moment of order 4 from Barysz matrix weighted by polarizability
657 SM5_Dz(p) spectral moment of order 5 from Barysz matrix weighted by polarizability
658 SM6_Dz(p) spectral moment of order 6 from Barysz matrix weighted by polarizability
659 VE1_Dz(p) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability
660 VE2_Dz(p) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability
661 VE3_Dz(p) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by polarizability
662 VE1sign_Dz(p) coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability
663 VE2sign_Dz(p) average coefficient of the last eigenvector from Barysz matrix weighted by polarizability
664 VE3sign_Dz(p) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by polarizability
665 VR1_Dz(p) Randic-like eigenvector-based index from Barysz matrix weighted by polarizability
666 VR2_Dz(p) normalized Randic-like eigenvector-based index from Barysz matrix weighted by polarizability
667 VR3_Dz(p) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by polarizability
668 Wi_Dz(i) Wiener-like index from Barysz matrix weighted by ionization potential
669 WiA_Dz(i) average Wiener-like index from Barysz matrix weighted by ionization potential
670 AVS_Dz(i) average vertex sum from Barysz matrix weighted by ionization potential
671 H_Dz(i) Harary-like index from Barysz matrix weighted by ionization potential
672 Chi_Dz(i) Randic-like index from Barysz matrix weighted by ionization potential
673 ChiA_Dz(i) average Randic-like index from Barysz matrix weighted by ionization potential
674 J_Dz(i) Balaban-like index from Barysz matrix weighted by ionization potential
675 HyWi_Dz(i) hyper-Wiener-like index (log function) from Barysz matrix weighted by ionization potential
676 SpAbs_Dz(i) graph energy from Barysz matrix weighted by ionization potential
677 SpPos_Dz(i) spectral positive sum from Barysz matrix weighted by ionization potential
678 SpPosA_Dz(i) normalized spectral positive sum from Barysz matrix weighted by ionization potential
679 SpPosLog_Dz(i) logarithmic spectral positive sum from Barysz matrix weighted by ionization potential
680 SpMax_Dz(i) leading eigenvalue from Barysz matrix weighted by ionization potential
681 SpMaxA_Dz(i) normalized leading eigenvalue from Barysz matrix weighted by ionization potential
682 SpDiam_Dz(i) spectral diameter from Barysz matrix weighted by ionization potential
683 SpAD_Dz(i) spectral absolute deviation from Barysz matrix weighted by ionization potential
684 SpMAD_Dz(i) spectral mean absolute deviation from Barysz matrix weighted by ionization potential
685 Ho_Dz(i) Hosoya-like index (log function) from Barysz matrix weighted by ionization potential
686 EE_Dz(i) Estrada-like index (log function) from Barysz matrix weighted by ionization potential
687 SM1_Dz(i) spectral moment of order 1 from Barysz matrix weighted by ionization potential
688 SM2_Dz(i) spectral moment of order 2 from Barysz matrix weighted by ionization potential
689 SM3_Dz(i) spectral moment of order 3 from Barysz matrix weighted by ionization potential
690 SM4_Dz(i) spectral moment of order 4 from Barysz matrix weighted by ionization potential
691 SM5_Dz(i) spectral moment of order 5 from Barysz matrix weighted by ionization potential
692 SM6_Dz(i) spectral moment of order 6 from Barysz matrix weighted by ionization potential
693 VE1_Dz(i) coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential
694 VE2_Dz(i) average coefficient of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential
695 VE3_Dz(i) logarithmic coefficient sum of the last eigenvector (absolute values) from Barysz matrix weighted by ionization potential
696 VE1sign_Dz(i) coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential
697 VE2sign_Dz(i) average coefficient of the last eigenvector from Barysz matrix weighted by ionization potential
698 VE3sign_Dz(i) logarithmic coefficient sum of the last eigenvector from Barysz matrix weighted by ionization potential
699 VR1_Dz(i) Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential
700 VR2_Dz(i) normalized Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential
701 VR3_Dz(i) logarithmic Randic-like eigenvector-based index from Barysz matrix weighted by ionization potential
702 Wi_B(m) Wiener-like index from Burden matrix weighted by mass
703 WiA_B(m) average Wiener-like index from Burden matrix weighted by mass
704 AVS_B(m) average vertex sum from Burden matrix weighted by mass
705 Chi_B(m) Randic-like index from Burden matrix weighted by mass
706 ChiA_B(m) average Randic-like index from Burden matrix weighted by mass
707 J_B(m) Balaban-like index from Burden matrix weighted by mass
708 HyWi_B(m) hyper-Wiener-like index (log function) from Burden matrix weighted by mass
709 SpAbs_B(m) graph energy from Burden matrix weighted by mass
710 SpPos_B(m) spectral positive sum from Burden matrix weighted by mass
711 SpPosA_B(m) normalized spectral positive sum from Burden matrix weighted by mass
712 SpPosLog_B(m) logarithmic spectral positive sum from Burden matrix weighted by mass
713 SpMax_B(m) leading eigenvalue from Burden matrix weighted by mass
714 SpMaxA_B(m) normalized leading eigenvalue from Burden matrix weighted by mass
715 SpDiam_B(m) spectral diameter from Burden matrix weighted by mass
716 SpAD_B(m) spectral absolute deviation from Burden matrix weighted by mass
717 SpMAD_B(m) spectral mean absolute deviation from Burden matrix weighted by mass
718 Ho_B(m) Hosoya-like index (log function) from Burden matrix weighted by mass
719 EE_B(m) Estrada-like index (log function) from Burden matrix weighted by mass
720 SM1_B(m) spectral moment of order 1 from Burden matrix weighted by mass
721 SM2_B(m) spectral moment of order 2 from Burden matrix weighted by mass
722 SM3_B(m) spectral moment of order 3 from Burden matrix weighted by mass
723 SM4_B(m) spectral moment of order 4 from Burden matrix weighted by mass
724 SM5_B(m) spectral moment of order 5 from Burden matrix weighted by mass
725 SM6_B(m) spectral moment of order 6 from Burden matrix weighted by mass
726 VE1_B(m) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass
727 VE2_B(m) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by mass
728 VE3_B(m) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by mass
729 VE1sign_B(m) coefficient sum of the last eigenvector from Burden matrix weighted by mass
730 VE2sign_B(m) average coefficient of the last eigenvector from Burden matrix weighted by mass
731 VE3sign_B(m) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by mass
732 VR1_B(m) Randic-like eigenvector-based index from Burden matrix weighted by mass
733 VR2_B(m) normalized Randic-like eigenvector-based index from Burden matrix weighted by mass
734 VR3_B(m) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by mass
735 Wi_B(v) Wiener-like index from Burden matrix weighted by van der Waals volume
736 WiA_B(v) average Wiener-like index from Burden matrix weighted by van der Waals volume
737 AVS_B(v) average vertex sum from Burden matrix weighted by van der Waals volume
738 Chi_B(v) Randic-like index from Burden matrix weighted by van der Waals volume
739 ChiA_B(v) average Randic-like index from Burden matrix weighted by van der Waals volume
740 J_B(v) Balaban-like index from Burden matrix weighted by van der Waals volume
741 HyWi_B(v) hyper-Wiener-like index (log function) from Burden matrix weighted by van der Waals volume
742 SpAbs_B(v) graph energy from Burden matrix weighted by van der Waals volume
743 SpPos_B(v) spectral positive sum from Burden matrix weighted by van der Waals volume
744 SpPosA_B(v) normalized spectral positive sum from Burden matrix weighted by van der Waals volume
745 SpPosLog_B(v) logarithmic spectral positive sum from Burden matrix weighted by van der Waals volume
746 SpMax_B(v) leading eigenvalue from Burden matrix weighted by van der Waals volume
747 SpMaxA_B(v) normalized leading eigenvalue from Burden matrix weighted by van der Waals volume
748 SpDiam_B(v) spectral diameter from Burden matrix weighted by van der Waals volume
749 SpAD_B(v) spectral absolute deviation from Burden matrix weighted by van der Waals volume
750 SpMAD_B(v) spectral mean absolute deviation from Burden matrix weighted by van der Waals volume
751 Ho_B(v) Hosoya-like index (log function) from Burden matrix weighted by van der Waals volume
752 EE_B(v) Estrada-like index (log function) from Burden matrix weighted by van der Waals volume
753 SM1_B(v) spectral moment of order 1 from Burden matrix weighted by van der Waals volume
754 SM2_B(v) spectral moment of order 2 from Burden matrix weighted by van der Waals volume
755 SM3_B(v) spectral moment of order 3 from Burden matrix weighted by van der Waals volume
756 SM4_B(v) spectral moment of order 4 from Burden matrix weighted by van der Waals volume
757 SM5_B(v) spectral moment of order 5 from Burden matrix weighted by van der Waals volume
758 SM6_B(v) spectral moment of order 6 from Burden matrix weighted by van der Waals volume
759 VE1_B(v) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume
760 VE2_B(v) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume
761 VE3_B(v) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by van der Waals volume
762 VE1sign_B(v) coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume
763 VE2sign_B(v) average coefficient of the last eigenvector from Burden matrix weighted by van der Waals volume
764 VE3sign_B(v) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by van der Waals volume
765 VR1_B(v) Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume
766 VR2_B(v) normalized Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume
767 VR3_B(v) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by van der Waals volume
768 Wi_B(e) Wiener-like index from Burden matrix weighted by Sanderson electronegativity
769 WiA_B(e) average Wiener-like index from Burden matrix weighted by Sanderson electronegativity
770 AVS_B(e) average vertex sum from Burden matrix weighted by Sanderson electronegativity
771 Chi_B(e) Randic-like index from Burden matrix weighted by Sanderson electronegativity
772 ChiA_B(e) average Randic-like index from Burden matrix weighted by Sanderson electronegativity
773 J_B(e) Balaban-like index from Burden matrix weighted by Sanderson electronegativity
774 HyWi_B(e) hyper-Wiener-like index (log function) from Burden matrix weighted by Sanderson electronegativity
775 SpAbs_B(e) graph energy from Burden matrix weighted by Sanderson electronegativity
776 SpPos_B(e) spectral positive sum from Burden matrix weighted by Sanderson electronegativity
777 SpPosA_B(e) normalized spectral positive sum from Burden matrix weighted by Sanderson electronegativity
778 SpPosLog_B(e) logarithmic spectral positive sum from Burden matrix weighted by Sanderson electronegativity
779 SpMax_B(e) leading eigenvalue from Burden matrix weighted by Sanderson electronegativity
780 SpMaxA_B(e) normalized leading eigenvalue from Burden matrix weighted by Sanderson electronegativity
781 SpDiam_B(e) spectral diameter from Burden matrix weighted by Sanderson electronegativity
782 SpAD_B(e) spectral absolute deviation from Burden matrix weighted by Sanderson electronegativity
783 SpMAD_B(e) spectral mean absolute deviation from Burden matrix weighted by Sanderson electronegativity
784 Ho_B(e) Hosoya-like index (log function) from Burden matrix weighted by Sanderson electronegativity
785 EE_B(e) Estrada-like index (log function) from Burden matrix weighted by Sanderson electronegativity
786 SM1_B(e) spectral moment of order 1 from Burden matrix weighted by Sanderson electronegativity
787 SM2_B(e) spectral moment of order 2 from Burden matrix weighted by Sanderson electronegativity
788 SM3_B(e) spectral moment of order 3 from Burden matrix weighted by Sanderson electronegativity
789 SM4_B(e) spectral moment of order 4 from Burden matrix weighted by Sanderson electronegativity
790 SM5_B(e) spectral moment of order 5 from Burden matrix weighted by Sanderson electronegativity
791 SM6_B(e) spectral moment of order 6 from Burden matrix weighted by Sanderson electronegativity
792 VE1_B(e) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity
793 VE2_B(e) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity
794 VE3_B(e) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by Sanderson electronegativity
795 VE1sign_B(e) coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity
796 VE2sign_B(e) average coefficient of the last eigenvector from Burden matrix weighted by Sanderson electronegativity
797 VE3sign_B(e) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by Sanderson electronegativity
798 VR1_B(e) Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity
799 VR2_B(e) normalized Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity
800 VR3_B(e) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by Sanderson electronegativity
801 Wi_B(p) Wiener-like index from Burden matrix weighted by polarizability
802 WiA_B(p) average Wiener-like index from Burden matrix weighted by polarizability
803 AVS_B(p) average vertex sum from Burden matrix weighted by polarizability
804 Chi_B(p) Randic-like index from Burden matrix weighted by polarizability
805 ChiA_B(p) average Randic-like index from Burden matrix weighted by polarizability
806 J_B(p) Balaban-like index from Burden matrix weighted by polarizability
807 HyWi_B(p) hyper-Wiener-like index (log function) from Burden matrix weighted by polarizability
808 SpAbs_B(p) graph energy from Burden matrix weighted by polarizability
809 SpPos_B(p) spectral positive sum from Burden matrix weighted by polarizability
810 SpPosA_B(p) normalized spectral positive sum from Burden matrix weighted by polarizability
811 SpPosLog_B(p) logarithmic spectral positive sum from Burden matrix weighted by polarizability
812 SpMax_B(p) leading eigenvalue from Burden matrix weighted by polarizability
813 SpMaxA_B(p) normalized leading eigenvalue from Burden matrix weighted by polarizability
814 SpDiam_B(p) spectral diameter from Burden matrix weighted by polarizability
815 SpAD_B(p) spectral absolute deviation from Burden matrix weighted by polarizability
816 SpMAD_B(p) spectral mean absolute deviation from Burden matrix weighted by polarizability
817 Ho_B(p) Hosoya-like index (log function) from Burden matrix weighted by polarizability
818 EE_B(p) Estrada-like index (log function) from Burden matrix weighted by polarizability
819 SM1_B(p) spectral moment of order 1 from Burden matrix weighted by polarizability
820 SM2_B(p) spectral moment of order 2 from Burden matrix weighted by polarizability
821 SM3_B(p) spectral moment of order 3 from Burden matrix weighted by polarizability
822 SM4_B(p) spectral moment of order 4 from Burden matrix weighted by polarizability
823 SM5_B(p) spectral moment of order 5 from Burden matrix weighted by polarizability
824 SM6_B(p) spectral moment of order 6 from Burden matrix weighted by polarizability
825 VE1_B(p) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability
826 VE2_B(p) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by polarizability
827 VE3_B(p) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by polarizability
828 VE1sign_B(p) coefficient sum of the last eigenvector from Burden matrix weighted by polarizability
829 VE2sign_B(p) average coefficient of the last eigenvector from Burden matrix weighted by polarizability
830 VE3sign_B(p) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by polarizability
831 VR1_B(p) Randic-like eigenvector-based index from Burden matrix weighted by polarizability
832 VR2_B(p) normalized Randic-like eigenvector-based index from Burden matrix weighted by polarizability
833 VR3_B(p) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by polarizability
834 Wi_B(i) Wiener-like index from Burden matrix weighted by ionization potential
835 WiA_B(i) average Wiener-like index from Burden matrix weighted by ionization potential
836 AVS_B(i) average vertex sum from Burden matrix weighted by ionization potential
837 Chi_B(i) Randic-like index from Burden matrix weighted by ionization potential
838 ChiA_B(i) average Randic-like index from Burden matrix weighted by ionization potential
839 J_B(i) Balaban-like index from Burden matrix weighted by ionization potential
840 HyWi_B(i) hyper-Wiener-like index (log function) from Burden matrix weighted by ionization potential
841 SpAbs_B(i) graph energy from Burden matrix weighted by ionization potential
842 SpPos_B(i) spectral positive sum from Burden matrix weighted by ionization potential
843 SpPosA_B(i) normalized spectral positive sum from Burden matrix weighted by ionization potential
844 SpPosLog_B(i) logarithmic spectral positive sum from Burden matrix weighted by ionization potential
845 SpMax_B(i) leading eigenvalue from Burden matrix weighted by ionization potential
846 SpMaxA_B(i) normalized leading eigenvalue from Burden matrix weighted by ionization potential
847 SpDiam_B(i) spectral diameter from Burden matrix weighted by ionization potential
848 SpAD_B(i) spectral absolute deviation from Burden matrix weighted by ionization potential
849 SpMAD_B(i) spectral mean absolute deviation from Burden matrix weighted by ionization potential
850 Ho_B(i) Hosoya-like index (log function) from Burden matrix weighted by ionization potential
851 EE_B(i) Estrada-like index (log function) from Burden matrix weighted by ionization potential
852 SM1_B(i) spectral moment of order 1 from Burden matrix weighted by ionization potential
853 SM2_B(i) spectral moment of order 2 from Burden matrix weighted by ionization potential
854 SM3_B(i) spectral moment of order 3 from Burden matrix weighted by ionization potential
855 SM4_B(i) spectral moment of order 4 from Burden matrix weighted by ionization potential
856 SM5_B(i) spectral moment of order 5 from Burden matrix weighted by ionization potential
857 SM6_B(i) spectral moment of order 6 from Burden matrix weighted by ionization potential
858 VE1_B(i) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential
859 VE2_B(i) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential
860 VE3_B(i) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by ionization potential
861 VE1sign_B(i) coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential
862 VE2sign_B(i) average coefficient of the last eigenvector from Burden matrix weighted by ionization potential
863 VE3sign_B(i) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by ionization potential
864 VR1_B(i) Randic-like eigenvector-based index from Burden matrix weighted by ionization potential
865 VR2_B(i) normalized Randic-like eigenvector-based index from Burden matrix weighted by ionization potential
866 VR3_B(i) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by ionization potential
867 Wi_B(s) Wiener-like index from Burden matrix weighted by I-State
868 WiA_B(s) average Wiener-like index from Burden matrix weighted by I-State
869 AVS_B(s) average vertex sum from Burden matrix weighted by I-State
870 Chi_B(s) Randic-like index from Burden matrix weighted by I-State
871 ChiA_B(s) average Randic-like index from Burden matrix weighted by I-State
872 J_B(s) Balaban-like index from Burden matrix weighted by I-State
873 HyWi_B(s) hyper-Wiener-like index (log function) from Burden matrix weighted by I-State
874 SpAbs_B(s) graph energy from Burden matrix weighted by I-State
875 SpPos_B(s) spectral positive sum from Burden matrix weighted by I-State
876 SpPosA_B(s) normalized spectral positive sum from Burden matrix weighted by I-State
877 SpPosLog_B(s) logarithmic spectral positive sum from Burden matrix weighted by I-State
878 SpMax_B(s) leading eigenvalue from Burden matrix weighted by I-State
879 SpMaxA_B(s) normalized leading eigenvalue from Burden matrix weighted by I-State
880 SpDiam_B(s) spectral diameter from Burden matrix weighted by I-State
881 SpAD_B(s) spectral absolute deviation from Burden matrix weighted by I-State
882 SpMAD_B(s) spectral mean absolute deviation from Burden matrix weighted by I-State
883 Ho_B(s) Hosoya-like index (log function) from Burden matrix weighted by I-State
884 EE_B(s) Estrada-like index (log function) from Burden matrix weighted by I-State
885 SM1_B(s) spectral moment of order 1 from Burden matrix weighted by I-State
886 SM2_B(s) spectral moment of order 2 from Burden matrix weighted by I-State
887 SM3_B(s) spectral moment of order 3 from Burden matrix weighted by I-State
888 SM4_B(s) spectral moment of order 4 from Burden matrix weighted by I-State
889 SM5_B(s) spectral moment of order 5 from Burden matrix weighted by I-State
890 SM6_B(s) spectral moment of order 6 from Burden matrix weighted by I-State
891 VE1_B(s) coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State
892 VE2_B(s) average coefficient of the last eigenvector (absolute values) from Burden matrix weighted by I-State
893 VE3_B(s) logarithmic coefficient sum of the last eigenvector (absolute values) from Burden matrix weighted by I-State
894 VE1sign_B(s) coefficient sum of the last eigenvector from Burden matrix weighted by I-State
895 VE2sign_B(s) average coefficient of the last eigenvector from Burden matrix weighted by I-State
896 VE3sign_B(s) logarithmic coefficient sum of the last eigenvector from Burden matrix weighted by I-State
897 VR1_B(s) Randic-like eigenvector-based index from Burden matrix weighted by I-State
898 VR2_B(s) normalized Randic-like eigenvector-based index from Burden matrix weighted by I-State
899 VR3_B(s) logarithmic Randic-like eigenvector-based index from Burden matrix weighted by I-State

2D autocorrelations

No. Name Description
900 ATS1m Broto-Moreau autocorrelation of lag 1 (log function) weighted by mass
901 ATS2m Broto-Moreau autocorrelation of lag 2 (log function) weighted by mass
902 ATS3m Broto-Moreau autocorrelation of lag 3 (log function) weighted by mass
903 ATS4m Broto-Moreau autocorrelation of lag 4 (log function) weighted by mass
904 ATS5m Broto-Moreau autocorrelation of lag 5 (log function) weighted by mass
905 ATS6m Broto-Moreau autocorrelation of lag 6 (log function) weighted by mass
906 ATS7m Broto-Moreau autocorrelation of lag 7 (log function) weighted by mass
907 ATS8m Broto-Moreau autocorrelation of lag 8 (log function) weighted by mass
908 ATS1v Broto-Moreau autocorrelation of lag 1 (log function) weighted by van der Waals volume
909 ATS2v Broto-Moreau autocorrelation of lag 2 (log function) weighted by van der Waals volume
910 ATS3v Broto-Moreau autocorrelation of lag 3 (log function) weighted by van der Waals volume
911 ATS4v Broto-Moreau autocorrelation of lag 4 (log function) weighted by van der Waals volume
912 ATS5v Broto-Moreau autocorrelation of lag 5 (log function) weighted by van der Waals volume
913 ATS6v Broto-Moreau autocorrelation of lag 6 (log function) weighted by van der Waals volume
914 ATS7v Broto-Moreau autocorrelation of lag 7 (log function) weighted by van der Waals volume
915 ATS8v Broto-Moreau autocorrelation of lag 8 (log function) weighted by van der Waals volume
916 ATS1e Broto-Moreau autocorrelation of lag 1 (log function) weighted by Sanderson electronegativity
917 ATS2e Broto-Moreau autocorrelation of lag 2 (log function) weighted by Sanderson electronegativity
918 ATS3e Broto-Moreau autocorrelation of lag 3 (log function) weighted by Sanderson electronegativity
919 ATS4e Broto-Moreau autocorrelation of lag 4 (log function) weighted by Sanderson electronegativity
920 ATS5e Broto-Moreau autocorrelation of lag 5 (log function) weighted by Sanderson electronegativity
921 ATS6e Broto-Moreau autocorrelation of lag 6 (log function) weighted by Sanderson electronegativity
922 ATS7e Broto-Moreau autocorrelation of lag 7 (log function) weighted by Sanderson electronegativity
923 ATS8e Broto-Moreau autocorrelation of lag 8 (log function) weighted by Sanderson electronegativity
924 ATS1p Broto-Moreau autocorrelation of lag 1 (log function) weighted by polarizability
925 ATS2p Broto-Moreau autocorrelation of lag 2 (log function) weighted by polarizability
926 ATS3p Broto-Moreau autocorrelation of lag 3 (log function) weighted by polarizability
927 ATS4p Broto-Moreau autocorrelation of lag 4 (log function) weighted by polarizability
928 ATS5p Broto-Moreau autocorrelation of lag 5 (log function) weighted by polarizability
929 ATS6p Broto-Moreau autocorrelation of lag 6 (log function) weighted by polarizability
930 ATS7p Broto-Moreau autocorrelation of lag 7 (log function) weighted by polarizability
931 ATS8p Broto-Moreau autocorrelation of lag 8 (log function) weighted by polarizability
932 ATS1i Broto-Moreau autocorrelation of lag 1 (log function) weighted by ionization potential
933 ATS2i Broto-Moreau autocorrelation of lag 2 (log function) weighted by ionization potential
934 ATS3i Broto-Moreau autocorrelation of lag 3 (log function) weighted by ionization potential
935 ATS4i Broto-Moreau autocorrelation of lag 4 (log function) weighted by ionization potential
936 ATS5i Broto-Moreau autocorrelation of lag 5 (log function) weighted by ionization potential
937 ATS6i Broto-Moreau autocorrelation of lag 6 (log function) weighted by ionization potential
938 ATS7i Broto-Moreau autocorrelation of lag 7 (log function) weighted by ionization potential
939 ATS8i Broto-Moreau autocorrelation of lag 8 (log function) weighted by ionization potential
940 ATS1s Broto-Moreau autocorrelation of lag 1 (log function) weighted by I-state
941 ATS2s Broto-Moreau autocorrelation of lag 2 (log function) weighted by I-state
942 ATS3s Broto-Moreau autocorrelation of lag 3 (log function) weighted by I-state
943 ATS4s Broto-Moreau autocorrelation of lag 4 (log function) weighted by I-state
944 ATS5s Broto-Moreau autocorrelation of lag 5 (log function) weighted by I-state
945 ATS6s Broto-Moreau autocorrelation of lag 6 (log function) weighted by I-state
946 ATS7s Broto-Moreau autocorrelation of lag 7 (log function) weighted by I-state
947 ATS8s Broto-Moreau autocorrelation of lag 8 (log function) weighted by I-state
948 ATSC1m Centred Broto-Moreau autocorrelation of lag 1 weighted by mass
949 ATSC2m Centred Broto-Moreau autocorrelation of lag 2 weighted by mass
950 ATSC3m Centred Broto-Moreau autocorrelation of lag 3 weighted by mass
951 ATSC4m Centred Broto-Moreau autocorrelation of lag 4 weighted by mass
952 ATSC5m Centred Broto-Moreau autocorrelation of lag 5 weighted by mass
953 ATSC6m Centred Broto-Moreau autocorrelation of lag 6 weighted by mass
954 ATSC7m Centred Broto-Moreau autocorrelation of lag 7 weighted by mass
955 ATSC8m Centred Broto-Moreau autocorrelation of lag 8 weighted by mass
956 ATSC1v Centred Broto-Moreau autocorrelation of lag 1 weighted by van der Waals volume
957 ATSC2v Centred Broto-Moreau autocorrelation of lag 2 weighted by van der Waals volume
958 ATSC3v Centred Broto-Moreau autocorrelation of lag 3 weighted by van der Waals volume
959 ATSC4v Centred Broto-Moreau autocorrelation of lag 4 weighted by van der Waals volume
960 ATSC5v Centred Broto-Moreau autocorrelation of lag 5 weighted by van der Waals volume
961 ATSC6v Centred Broto-Moreau autocorrelation of lag 6 weighted by van der Waals volume
962 ATSC7v Centred Broto-Moreau autocorrelation of lag 7 weighted by van der Waals volume
963 ATSC8v Centred Broto-Moreau autocorrelation of lag 8 weighted by van der Waals volume
964 ATSC1e Centred Broto-Moreau autocorrelation of lag 1 weighted by Sanderson electronegativity
965 ATSC2e Centred Broto-Moreau autocorrelation of lag 2 weighted by Sanderson electronegativity
966 ATSC3e Centred Broto-Moreau autocorrelation of lag 3 weighted by Sanderson electronegativity
967 ATSC4e Centred Broto-Moreau autocorrelation of lag 4 weighted by Sanderson electronegativity
968 ATSC5e Centred Broto-Moreau autocorrelation of lag 5 weighted by Sanderson electronegativity
969 ATSC6e Centred Broto-Moreau autocorrelation of lag 6 weighted by Sanderson electronegativity
970 ATSC7e Centred Broto-Moreau autocorrelation of lag 7 weighted by Sanderson electronegativity
971 ATSC8e Centred Broto-Moreau autocorrelation of lag 8 weighted by Sanderson electronegativity
972 ATSC1p Centred Broto-Moreau autocorrelation of lag 1 weighted by polarizability
973 ATSC2p Centred Broto-Moreau autocorrelation of lag 2 weighted by polarizability
974 ATSC3p Centred Broto-Moreau autocorrelation of lag 3 weighted by polarizability
975 ATSC4p Centred Broto-Moreau autocorrelation of lag 4 weighted by polarizability
976 ATSC5p Centred Broto-Moreau autocorrelation of lag 5 weighted by polarizability
977 ATSC6p Centred Broto-Moreau autocorrelation of lag 6 weighted by polarizability
978 ATSC7p Centred Broto-Moreau autocorrelation of lag 7 weighted by polarizability
979 ATSC8p Centred Broto-Moreau autocorrelation of lag 8 weighted by polarizability
980 ATSC1i Centred Broto-Moreau autocorrelation of lag 1 weighted by ionization potential
981 ATSC2i Centred Broto-Moreau autocorrelation of lag 2 weighted by ionization potential
982 ATSC3i Centred Broto-Moreau autocorrelation of lag 3 weighted by ionization potential
983 ATSC4i Centred Broto-Moreau autocorrelation of lag 4 weighted by ionization potential
984 ATSC5i Centred Broto-Moreau autocorrelation of lag 5 weighted by ionization potential
985 ATSC6i Centred Broto-Moreau autocorrelation of lag 6 weighted by ionization potential
986 ATSC7i Centred Broto-Moreau autocorrelation of lag 7 weighted by ionization potential
987 ATSC8i Centred Broto-Moreau autocorrelation of lag 8 weighted by ionization potential
988 ATSC1s Centred Broto-Moreau autocorrelation of lag 1 weighted by I-state
989 ATSC2s Centred Broto-Moreau autocorrelation of lag 2 weighted by I-state
990 ATSC3s Centred Broto-Moreau autocorrelation of lag 3 weighted by I-state
991 ATSC4s Centred Broto-Moreau autocorrelation of lag 4 weighted by I-state
992 ATSC5s Centred Broto-Moreau autocorrelation of lag 5 weighted by I-state
993 ATSC6s Centred Broto-Moreau autocorrelation of lag 6 weighted by I-state
994 ATSC7s Centred Broto-Moreau autocorrelation of lag 7 weighted by I-state
995 ATSC8s Centred Broto-Moreau autocorrelation of lag 8 weighted by I-state
996 MATS1m Moran autocorrelation of lag 1 weighted by mass
997 MATS2m Moran autocorrelation of lag 2 weighted by mass
998 MATS3m Moran autocorrelation of lag 3 weighted by mass
999 MATS4m Moran autocorrelation of lag 4 weighted by mass
1000 MATS5m Moran autocorrelation of lag 5 weighted by mass
1001 MATS6m Moran autocorrelation of lag 6 weighted by mass
1002 MATS7m Moran autocorrelation of lag 7 weighted by mass
1003 MATS8m Moran autocorrelation of lag 8 weighted by mass
1004 MATS1v Moran autocorrelation of lag 1 weighted by van der Waals volume
1005 MATS2v Moran autocorrelation of lag 2 weighted by van der Waals volume
1006 MATS3v Moran autocorrelation of lag 3 weighted by van der Waals volume
1007 MATS4v Moran autocorrelation of lag 4 weighted by van der Waals volume
1008 MATS5v Moran autocorrelation of lag 5 weighted by van der Waals volume
1009 MATS6v Moran autocorrelation of lag 6 weighted by van der Waals volume
1010 MATS7v Moran autocorrelation of lag 7 weighted by van der Waals volume
1011 MATS8v Moran autocorrelation of lag 8 weighted by van der Waals volume
1012 MATS1e Moran autocorrelation of lag 1 weighted by Sanderson electronegativity
1013 MATS2e Moran autocorrelation of lag 2 weighted by Sanderson electronegativity
1014 MATS3e Moran autocorrelation of lag 3 weighted by Sanderson electronegativity
1015 MATS4e Moran autocorrelation of lag 4 weighted by Sanderson electronegativity
1016 MATS5e Moran autocorrelation of lag 5 weighted by Sanderson electronegativity
1017 MATS6e Moran autocorrelation of lag 6 weighted by Sanderson electronegativity
1018 MATS7e Moran autocorrelation of lag 7 weighted by Sanderson electronegativity
1019 MATS8e Moran autocorrelation of lag 8 weighted by Sanderson electronegativity
1020 MATS1p Moran autocorrelation of lag 1 weighted by polarizability
1021 MATS2p Moran autocorrelation of lag 2 weighted by polarizability
1022 MATS3p Moran autocorrelation of lag 3 weighted by polarizability
1023 MATS4p Moran autocorrelation of lag 4 weighted by polarizability
1024 MATS5p Moran autocorrelation of lag 5 weighted by polarizability
1025 MATS6p Moran autocorrelation of lag 6 weighted by polarizability
1026 MATS7p Moran autocorrelation of lag 7 weighted by polarizability
1027 MATS8p Moran autocorrelation of lag 8 weighted by polarizability
1028 MATS1i Moran autocorrelation of lag 1 weighted by ionization potential
1029 MATS2i Moran autocorrelation of lag 2 weighted by ionization potential
1030 MATS3i Moran autocorrelation of lag 3 weighted by ionization potential
1031 MATS4i Moran autocorrelation of lag 4 weighted by ionization potential
1032 MATS5i Moran autocorrelation of lag 5 weighted by ionization potential
1033 MATS6i Moran autocorrelation of lag 6 weighted by ionization potential
1034 MATS7i Moran autocorrelation of lag 7 weighted by ionization potential
1035 MATS8i Moran autocorrelation of lag 8 weighted by ionization potential
1036 MATS1s Moran autocorrelation of lag 1 weighted by I-state
1037 MATS2s Moran autocorrelation of lag 2 weighted by I-state
1038 MATS3s Moran autocorrelation of lag 3 weighted by I-state
1039 MATS4s Moran autocorrelation of lag 4 weighted by I-state
1040 MATS5s Moran autocorrelation of lag 5 weighted by I-state
1041 MATS6s Moran autocorrelation of lag 6 weighted by I-state
1042 MATS7s Moran autocorrelation of lag 7 weighted by I-state
1043 MATS8s Moran autocorrelation of lag 8 weighted by I-state
1044 GATS1m Geary autocorrelation of lag 1 weighted by mass
1045 GATS2m Geary autocorrelation of lag 2 weighted by mass
1046 GATS3m Geary autocorrelation of lag 3 weighted by mass
1047 GATS4m Geary autocorrelation of lag 4 weighted by mass
1048 GATS5m Geary autocorrelation of lag 5 weighted by mass
1049 GATS6m Geary autocorrelation of lag 6 weighted by mass
1050 GATS7m Geary autocorrelation of lag 7 weighted by mass
1051 GATS8m Geary autocorrelation of lag 8 weighted by mass
1052 GATS1v Geary autocorrelation of lag 1 weighted by van der Waals volume
1053 GATS2v Geary autocorrelation of lag 2 weighted by van der Waals volume
1054 GATS3v Geary autocorrelation of lag 3 weighted by van der Waals volume
1055 GATS4v Geary autocorrelation of lag 4 weighted by van der Waals volume
1056 GATS5v Geary autocorrelation of lag 5 weighted by van der Waals volume
1057 GATS6v Geary autocorrelation of lag 6 weighted by van der Waals volume
1058 GATS7v Geary autocorrelation of lag 7 weighted by van der Waals volume
1059 GATS8v Geary autocorrelation of lag 8 weighted by van der Waals volume
1060 GATS1e Geary autocorrelation of lag 1 weighted by Sanderson electronegativity
1061 GATS2e Geary autocorrelation of lag 2 weighted by Sanderson electronegativity
1062 GATS3e Geary autocorrelation of lag 3 weighted by Sanderson electronegativity
1063 GATS4e Geary autocorrelation of lag 4 weighted by Sanderson electronegativity
1064 GATS5e Geary autocorrelation of lag 5 weighted by Sanderson electronegativity
1065 GATS6e Geary autocorrelation of lag 6 weighted by Sanderson electronegativity
1066 GATS7e Geary autocorrelation of lag 7 weighted by Sanderson electronegativity
1067 GATS8e Geary autocorrelation of lag 8 weighted by Sanderson electronegativity
1068 GATS1p Geary autocorrelation of lag 1 weighted by polarizability
1069 GATS2p Geary autocorrelation of lag 2 weighted by polarizability
1070 GATS3p Geary autocorrelation of lag 3 weighted by polarizability
1071 GATS4p Geary autocorrelation of lag 4 weighted by polarizability
1072 GATS5p Geary autocorrelation of lag 5 weighted by polarizability
1073 GATS6p Geary autocorrelation of lag 6 weighted by polarizability
1074 GATS7p Geary autocorrelation of lag 7 weighted by polarizability
1075 GATS8p Geary autocorrelation of lag 8 weighted by polarizability
1076 GATS1i Geary autocorrelation of lag 1 weighted by ionization potential
1077 GATS2i Geary autocorrelation of lag 2 weighted by ionization potential
1078 GATS3i Geary autocorrelation of lag 3 weighted by ionization potential
1079 GATS4i Geary autocorrelation of lag 4 weighted by ionization potential
1080 GATS5i Geary autocorrelation of lag 5 weighted by ionization potential
1081 GATS6i Geary autocorrelation of lag 6 weighted by ionization potential
1082 GATS7i Geary autocorrelation of lag 7 weighted by ionization potential
1083 GATS8i Geary autocorrelation of lag 8 weighted by ionization potential
1084 GATS1s Geary autocorrelation of lag 1 weighted by I-state
1085 GATS2s Geary autocorrelation of lag 2 weighted by I-state
1086 GATS3s Geary autocorrelation of lag 3 weighted by I-state
1087 GATS4s Geary autocorrelation of lag 4 weighted by I-state
1088 GATS5s Geary autocorrelation of lag 5 weighted by I-state
1089 GATS6s Geary autocorrelation of lag 6 weighted by I-state
1090 GATS7s Geary autocorrelation of lag 7 weighted by I-state
1091 GATS8s Geary autocorrelation of lag 8 weighted by I-state
1092 GGI1 topological charge index of order 1
1093 GGI2 topological charge index of order 2
1094 GGI3 topological charge index of order 3
1095 GGI4 topological charge index of order 4
1096 GGI5 topological charge index of order 5
1097 GGI6 topological charge index of order 6
1098 GGI7 topological charge index of order 7
1099 GGI8 topological charge index of order 8
1100 GGI9 topological charge index of order 9
1101 GGI10 topological charge index of order 10
1102 JGI1 mean topological charge index of order 1
1103 JGI2 mean topological charge index of order 2
1104 JGI3 mean topological charge index of order 3
1105 JGI4 mean topological charge index of order 4
1106 JGI5 mean topological charge index of order 5
1107 JGI6 mean topological charge index of order 6
1108 JGI7 mean topological charge index of order 7
1109 JGI8 mean topological charge index of order 8
1110 JGI9 mean topological charge index of order 9
1111 JGI10 mean topological charge index of order 10
1112 JGT global topological charge index

Burden eigenvalues

No. Name Description
1113 SpMax1_Bh(m) largest eigenvalue n. 1 of Burden matrix weighted by mass
1114 SpMax2_Bh(m) largest eigenvalue n. 2 of Burden matrix weighted by mass
1115 SpMax3_Bh(m) largest eigenvalue n. 3 of Burden matrix weighted by mass
1116 SpMax4_Bh(m) largest eigenvalue n. 4 of Burden matrix weighted by mass
1117 SpMax5_Bh(m) largest eigenvalue n. 5 of Burden matrix weighted by mass
1118 SpMax6_Bh(m) largest eigenvalue n. 6 of Burden matrix weighted by mass
1119 SpMax7_Bh(m) largest eigenvalue n. 7 of Burden matrix weighted by mass
1120 SpMax8_Bh(m) largest eigenvalue n. 8 of Burden matrix weighted by mass
1121 SpMax1_Bh(v) largest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume
1122 SpMax2_Bh(v) largest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume
1123 SpMax3_Bh(v) largest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume
1124 SpMax4_Bh(v) largest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume
1125 SpMax5_Bh(v) largest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume
1126 SpMax6_Bh(v) largest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume
1127 SpMax7_Bh(v) largest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume
1128 SpMax8_Bh(v) largest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume
1129 SpMax1_Bh(e) largest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity
1130 SpMax2_Bh(e) largest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity
1131 SpMax3_Bh(e) largest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity
1132 SpMax4_Bh(e) largest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity
1133 SpMax5_Bh(e) largest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity
1134 SpMax6_Bh(e) largest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity
1135 SpMax7_Bh(e) largest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity
1136 SpMax8_Bh(e) largest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity
1137 SpMax1_Bh(p) largest eigenvalue n. 1 of Burden matrix weighted by polarizability
1138 SpMax2_Bh(p) largest eigenvalue n. 2 of Burden matrix weighted by polarizability
1139 SpMax3_Bh(p) largest eigenvalue n. 3 of Burden matrix weighted by polarizability
1140 SpMax4_Bh(p) largest eigenvalue n. 4 of Burden matrix weighted by polarizability
1141 SpMax5_Bh(p) largest eigenvalue n. 5 of Burden matrix weighted by polarizability
1142 SpMax6_Bh(p) largest eigenvalue n. 6 of Burden matrix weighted by polarizability
1143 SpMax7_Bh(p) largest eigenvalue n. 7 of Burden matrix weighted by polarizability
1144 SpMax8_Bh(p) largest eigenvalue n. 8 of Burden matrix weighted by polarizability
1145 SpMax1_Bh(i) largest eigenvalue n. 1 of Burden matrix weighted by ionization potential
1146 SpMax2_Bh(i) largest eigenvalue n. 2 of Burden matrix weighted by ionization potential
1147 SpMax3_Bh(i) largest eigenvalue n. 3 of Burden matrix weighted by ionization potential
1148 SpMax4_Bh(i) largest eigenvalue n. 4 of Burden matrix weighted by ionization potential
1149 SpMax5_Bh(i) largest eigenvalue n. 5 of Burden matrix weighted by ionization potential
1150 SpMax6_Bh(i) largest eigenvalue n. 6 of Burden matrix weighted by ionization potential
1151 SpMax7_Bh(i) largest eigenvalue n. 7 of Burden matrix weighted by ionization potential
1152 SpMax8_Bh(i) largest eigenvalue n. 8 of Burden matrix weighted by ionization potential
1153 SpMax1_Bh(s) largest eigenvalue n. 1 of Burden matrix weighted by I-state
1154 SpMax2_Bh(s) largest eigenvalue n. 2 of Burden matrix weighted by I-state
1155 SpMax3_Bh(s) largest eigenvalue n. 3 of Burden matrix weighted by I-state
1156 SpMax4_Bh(s) largest eigenvalue n. 4 of Burden matrix weighted by I-state
1157 SpMax5_Bh(s) largest eigenvalue n. 5 of Burden matrix weighted by I-state
1158 SpMax6_Bh(s) largest eigenvalue n. 6 of Burden matrix weighted by I-state
1159 SpMax7_Bh(s) largest eigenvalue n. 7 of Burden matrix weighted by I-state
1160 SpMax8_Bh(s) largest eigenvalue n. 8 of Burden matrix weighted by I-state
1161 SpMin1_Bh(m) smallest eigenvalue n. 1 of Burden matrix weighted by mass
1162 SpMin2_Bh(m) smallest eigenvalue n. 2 of Burden matrix weighted by mass
1163 SpMin3_Bh(m) smallest eigenvalue n. 3 of Burden matrix weighted by mass
1164 SpMin4_Bh(m) smallest eigenvalue n. 4 of Burden matrix weighted by mass
1165 SpMin5_Bh(m) smallest eigenvalue n. 5 of Burden matrix weighted by mass
1166 SpMin6_Bh(m) smallest eigenvalue n. 6 of Burden matrix weighted by mass
1167 SpMin7_Bh(m) smallest eigenvalue n. 7 of Burden matrix weighted by mass
1168 SpMin8_Bh(m) smallest eigenvalue n. 8 of Burden matrix weighted by mass
1169 SpMin1_Bh(v) smallest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume
1170 SpMin2_Bh(v) smallest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume
1171 SpMin3_Bh(v) smallest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume
1172 SpMin4_Bh(v) smallest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume
1173 SpMin5_Bh(v) smallest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume
1174 SpMin6_Bh(v) smallest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume
1175 SpMin7_Bh(v) smallest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume
1176 SpMin8_Bh(v) smallest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume
1177 SpMin1_Bh(e) smallest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity
1178 SpMin2_Bh(e) smallest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity
1179 SpMin3_Bh(e) smallest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity
1180 SpMin4_Bh(e) smallest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity
1181 SpMin5_Bh(e) smallest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity
1182 SpMin6_Bh(e) smallest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity
1183 SpMin7_Bh(e) smallest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity
1184 SpMin8_Bh(e) smallest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity
1185 SpMin1_Bh(p) smallest eigenvalue n. 1 of Burden matrix weighted by polarizability
1186 SpMin2_Bh(p) smallest eigenvalue n. 2 of Burden matrix weighted by polarizability
1187 SpMin3_Bh(p) smallest eigenvalue n. 3 of Burden matrix weighted by polarizability
1188 SpMin4_Bh(p) smallest eigenvalue n. 4 of Burden matrix weighted by polarizability
1189 SpMin5_Bh(p) smallest eigenvalue n. 5 of Burden matrix weighted by polarizability
1190 SpMin6_Bh(p) smallest eigenvalue n. 6 of Burden matrix weighted by polarizability
1191 SpMin7_Bh(p) smallest eigenvalue n. 7 of Burden matrix weighted by polarizability
1192 SpMin8_Bh(p) smallest eigenvalue n. 8 of Burden matrix weighted by polarizability
1193 SpMin1_Bh(i) smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential
1194 SpMin2_Bh(i) smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential
1195 SpMin3_Bh(i) smallest eigenvalue n. 3 of Burden matrix weighted by ionization potential
1196 SpMin4_Bh(i) smallest eigenvalue n. 4 of Burden matrix weighted by ionization potential
1197 SpMin5_Bh(i) smallest eigenvalue n. 5 of Burden matrix weighted by ionization potential
1198 SpMin6_Bh(i) smallest eigenvalue n. 6 of Burden matrix weighted by ionization potential
1199 SpMin7_Bh(i) smallest eigenvalue n. 7 of Burden matrix weighted by ionization potential
1200 SpMin8_Bh(i) smallest eigenvalue n. 8 of Burden matrix weighted by ionization potential
1201 SpMin1_Bh(s) smallest eigenvalue n. 1 of Burden matrix weighted by I-state
1202 SpMin2_Bh(s) smallest eigenvalue n. 2 of Burden matrix weighted by I-state
1203 SpMin3_Bh(s) smallest eigenvalue n. 3 of Burden matrix weighted by I-state
1204 SpMin4_Bh(s) smallest eigenvalue n. 4 of Burden matrix weighted by I-state
1205 SpMin5_Bh(s) smallest eigenvalue n. 5 of Burden matrix weighted by I-state
1206 SpMin6_Bh(s) smallest eigenvalue n. 6 of Burden matrix weighted by I-state
1207 SpMin7_Bh(s) smallest eigenvalue n. 7 of Burden matrix weighted by I-state
1208 SpMin8_Bh(s) smallest eigenvalue n. 8 of Burden matrix weighted by I-state

P_VSA-like descriptors

No. Name Description
1209 P_VSA_LogP_1 P_VSA-like on LogP, bin 1
1210 P_VSA_LogP_2 P_VSA-like on LogP, bin 2
1211 P_VSA_LogP_3 P_VSA-like on LogP, bin 3
1212 P_VSA_LogP_4 P_VSA-like on LogP, bin 4
1213 P_VSA_LogP_5 P_VSA-like on LogP, bin 5
1214 P_VSA_LogP_6 P_VSA-like on LogP, bin 6
1215 P_VSA_LogP_7 P_VSA-like on LogP, bin 7
1216 P_VSA_LogP_8 P_VSA-like on LogP, bin 8
1217 P_VSA_MR_1 P_VSA-like on Molar Refractivity, bin 1
1218 P_VSA_MR_2 P_VSA-like on Molar Refractivity, bin 2
1219 P_VSA_MR_3 P_VSA-like on Molar Refractivity, bin 3
1220 P_VSA_MR_4 P_VSA-like on Molar Refractivity, bin 4
1221 P_VSA_MR_5 P_VSA-like on Molar Refractivity, bin 5
1222 P_VSA_MR_6 P_VSA-like on Molar Refractivity, bin 6
1223 P_VSA_MR_7 P_VSA-like on Molar Refractivity, bin 7
1224 P_VSA_MR_8 P_VSA-like on Molar Refractivity, bin 8
1225 P_VSA_m_1 P_VSA-like on mass, bin 1
1226 P_VSA_m_2 P_VSA-like on mass, bin 2
1227 P_VSA_m_3 P_VSA-like on mass, bin 3
1228 P_VSA_m_4 P_VSA-like on mass, bin 4
1229 P_VSA_m_5 P_VSA-like on mass, bin 5
1230 P_VSA_v_1 P_VSA-like on van der Waals volume, bin 1
1231 P_VSA_v_2 P_VSA-like on van der Waals volume, bin 2
1232 P_VSA_v_3 P_VSA-like on van der Waals volume, bin 3
1233 P_VSA_v_4 P_VSA-like on van der Waals volume, bin 4
1234 P_VSA_e_1 P_VSA-like on Sanderson electronegativity, bin 1
1235 P_VSA_e_2 P_VSA-like on Sanderson electronegativity, bin 2
1236 P_VSA_e_3 P_VSA-like on Sanderson electronegativity, bin 3
1237 P_VSA_e_4 P_VSA-like on Sanderson electronegativity, bin 4
1238 P_VSA_e_5 P_VSA-like on Sanderson electronegativity, bin 5
1239 P_VSA_e_6 P_VSA-like on Sanderson electronegativity, bin 6
1240 P_VSA_p_1 P_VSA-like on polarizability, bin 1
1241 P_VSA_p_2 P_VSA-like on polarizability, bin 2
1242 P_VSA_p_3 P_VSA-like on polarizability, bin 3
1243 P_VSA_p_4 P_VSA-like on polarizability, bin 4
1244 P_VSA_i_1 P_VSA-like on ionization potential, bin 1
1245 P_VSA_i_2 P_VSA-like on ionization potential, bin 2
1246 P_VSA_i_3 P_VSA-like on ionization potential, bin 3
1247 P_VSA_i_4 P_VSA-like on ionization potential, bin 4
1248 P_VSA_s_1 P_VSA-like on I-state, bin 1
1249 P_VSA_s_2 P_VSA-like on I-state, bin 2
1250 P_VSA_s_3 P_VSA-like on I-state, bin 3
1251 P_VSA_s_4 P_VSA-like on I-state, bin 4
1252 P_VSA_s_5 P_VSA-like on I-state, bin 5
1253 P_VSA_s_6 P_VSA-like on I-state, bin 6
1254 P_VSA_ppp_L P_VSA-like on potential pharmacophore points, L – lipophilic
1255 P_VSA_ppp_P P_VSA-like on potential pharmacophore points, P – positive
1256 P_VSA_ppp_N P_VSA-like on potential pharmacophore points, N – negative
1257 P_VSA_ppp_D P_VSA-like on potential pharmacophore points, D – hydrogen-bond donor
1258 P_VSA_ppp_A P_VSA-like on potential pharmacophore points, A – hydrogen-bond acceptor
1259 P_VSA_ppp_ar P_VSA-like on potential pharmacophore points, ar – aromatic atoms
1260 P_VSA_ppp_con P_VSA-like on potential pharmacophore points, con – conjugated atoms
1261 P_VSA_ppp_hal P_VSA-like on potential pharmacophore points, hal – halogen atoms
1262 P_VSA_ppp_cyc P_VSA-like on potential pharmacophore points, cyc – atoms belonging to cycles
1263 P_VSA_ppp_ter P_VSA-like on potential pharmacophore points, ter – terminal atoms

ETA indices

No. Name Description
1264 Eta_alpha eta core count
1265 Eta_alpha_A eta average core count
1266 Eta_epsi eta electronegativity measure
1267 Eta_epsi_A eta average electronegativity measure
1268 Eta_betaS eta sigma VEM count
1269 Eta_betaS_A eta sigma average VEM coun
1270 Eta_betaP eta pi and lone pair VEM count
1271 Eta_betaP_A eta pi and lone pair average VEM count
1272 Eta_beta eta VEM count
1273 Eta_beta_A eta average VEM count
1274 Eta_C eta composite index
1275 Eta_C_A eta average composite index
1276 Eta_L eta local composite index
1277 Eta_L_A eta average local composite index
1278 Eta_F eta functionality index
1279 Eta_F_A eta average functionality index
1280 Eta_FL eta local functionality index
1281 Eta_FL_A eta average local functionality index
1282 Eta_B eta branching index
1283 Eta_B_A eta average branching index
1284 Eta_sh_p eta p shape index
1285 Eta_sh_y eta y shape index
1286 Eta_sh_x eta x shape index
1287 Eta_D_AlphaA eta delta alpha a index
1288 Eta_D_AlphaB eta delta alpha b index
1289 Eta_epsi_2 eta electronegativity measure 2
1290 Eta_epsi_3 eta electronegativity measure 3
1291 Eta_epsi_4 eta electronegativity measure 4
1292 Eta_epsi_5 eta electronegativity measure 5
1293 Eta_D_epsiA eta measure of unsaturation and electronegative atom count
1294 Eta_D_epsiB eta measure of unsaturation
1295 Eta_D_epsiC eta measure of electronegativity
1296 Eta_D_epsiD eta measure of hydrogen bond donor atoms
1297 Eta_psi1 eta measure of hydrogen bonding propensity and/or polar surface area
1298 Eta_D_psiA eta measure of hydrogen bonding propensity
1299 Eta_D_psiB eta measure of hydrogen bonding propensity
1300 Eta_D_beta eta measure of electronic features
1301 Eta_D_beta_A eta average measure of electronic features

Edge adjacency indices

No. Name Description
1302 SpMax_EA leading eigenvalue from edge adjacency mat.
1303 SpMaxA_EA normalized leading eigenvalue from edge adjacency mat.
1304 SpDiam_EA spectral diameter from edge adjacency mat.
1305 SpAD_EA spectral absolute deviation from edge adjacency mat.
1306 SpMAD_EA spectral mean absolute deviation from edge adjacency mat.
1307 SpMax_EA(ed) leading eigenvalue from edge adjacency mat. weighted by edge degree
1308 SpMaxA_EA(ed) normalized leading eigenvalue from edge adjacency mat. weighted by edge degree
1309 SpDiam_EA(ed) spectral diameter from edge adjacency mat. weighted by edge degree
1310 SpAD_EA(ed) spectral absolute deviation from edge adjacency mat. weighted by edge degree
1311 SpMAD_EA(ed) spectral mean absolute deviation from edge adjacency mat. weighted by edge degree
1312 SpMax_EA(bo) leading eigenvalue from edge adjacency mat. weighted by bond order
1313 SpMaxA_EA(bo) normalized leading eigenvalue from edge adjacency mat. weighted by bond order
1314 SpDiam_EA(bo) spectral diameter from edge adjacency mat. weighted by bond order
1315 SpAD_EA(bo) spectral absolute deviation from edge adjacency mat. weighted by bond order
1316 SpMAD_EA(bo) spectral mean absolute deviation from edge adjacency mat. weighted by bond order
1317 SpMax_EA(dm) leading eigenvalue from edge adjacency mat. weighted by dipole moment
1318 SpMaxA_EA(dm) normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment
1319 SpDiam_EA(dm) spectral diameter from edge adjacency mat. weighted by dipole moment
1320 SpAD_EA(dm) spectral absolute deviation from edge adjacency mat. weighted by dipole moment
1321 SpMAD_EA(dm) spectral mean absolute deviation from edge adjacency mat. weighted by dipole moment
1322 SpMax_EA(ri) leading eigenvalue from edge adjacency mat. weighted by resonance integral
1323 SpMaxA_EA(ri) normalized leading eigenvalue from edge adjacency mat. weighted by resonance integral
1324 SpDiam_EA(ri) spectral diameter from edge adjacency mat. weighted by resonance integral
1325 SpAD_EA(ri) spectral absolute deviation from edge adjacency mat. weighted by resonance integral
1326 SpMAD_EA(ri) spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral
1327 SpMax_AEA(ed) leading eigenvalue from augmented edge adjacency mat. weighted by edge degree
1328 SpMaxA_AEA(ed) normalized leading eigenvalue from augmented edge adjacency mat. weighted by edge degree
1329 SpDiam_AEA(ed) spectral diameter from augmented edge adjacency mat. weighted by edge degree
1330 SpAD_AEA(ed) spectral absolute deviation from augmented edge adjacency mat. weighted by edge degree
1331 SpMAD_AEA(ed) spectral mean absolute deviation from augmented edge adjacency mat. weighted by edge degree
1332 SpMax_AEA(bo) leading eigenvalue from augmented edge adjacency mat. weighted by bond order
1333 SpMaxA_AEA(bo) normalized leading eigenvalue from augmented edge adjacency mat. weighted by bond order
1334 SpDiam_AEA(bo) spectral diameter from augmented edge adjacency mat. weighted by bond order
1335 SpAD_AEA(bo) spectral absolute deviation from augmented edge adjacency mat. weighted by bond order
1336 SpMAD_AEA(bo) spectral mean absolute deviation from augmented edge adjacency mat. weighted by bond order
1337 SpMax_AEA(dm) leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment
1338 SpMaxA_AEA(dm) normalized leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment
1339 SpDiam_AEA(dm) spectral diameter from augmented edge adjacency mat. weighted by dipole moment
1340 SpAD_AEA(dm) spectral absolute deviation from augmented edge adjacency mat. weighted by dipole moment
1341 SpMAD_AEA(dm) spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment
1342 SpMax_AEA(ri) leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral
1343 SpMaxA_AEA(ri) normalized leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral
1344 SpDiam_AEA(ri) spectral diameter from augmented edge adjacency mat. weighted by resonance integral
1345 SpAD_AEA(ri) spectral absolute deviation from augmented edge adjacency mat. weighted by resonance integral
1346 SpMAD_AEA(ri) spectral mean absolute deviation from augmented edge adjacency mat. weighted by resonance integral
1347 Chi0_EA connectivity-like index of order 0 from edge adjacency mat.
1348 Chi1_EA connectivity-like index of order 1 from edge adjacency mat.
1349 Chi0_EA(ed) connectivity-like index of order 0 from edge adjacency mat. weighted by edge degree
1350 Chi1_EA(ed) connectivity-like index of order 1 from edge adjacency mat. weighted by edge degree
1351 Chi0_EA(bo) connectivity-like index of order 0 from edge adjacency mat. weighted by bond order
1352 Chi1_EA(bo) connectivity-like index of order 1 from edge adjacency mat. weighted by bond order
1353 Chi0_EA(dm) connectivity-like index of order 0 from edge adjacency mat. weighted by dipole moment
1354 Chi1_EA(dm) connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment
1355 Chi0_EA(ri) connectivity-like index of order 0 from edge adjacency mat. weighted by resonance integral
1356 Chi1_EA(ri) connectivity-like index of order 1 from edge adjacency mat. weighted by resonance integral
1357 Chi0_AEA(ed) connectivity-like index of order 0 from augmented edge adjacency mat. weighted by edge degree
1358 Chi1_AEA(ed) connectivity-like index of order 1 from augmented edge adjacency mat. weighted by edge degree
1359 Chi0_AEA(bo) connectivity-like index of order 0 from augmented edge adjacency mat. weighted by bond order
1360 Chi1_AEA(bo) connectivity-like index of order 1 from augmented edge adjacency mat. weighted by bond order
1361 Chi0_AEA(dm) connectivity-like index of order 0 from augmented edge adjacency mat. weighted by dipole moment
1362 Chi1_AEA(dm) connectivity-like index of order 1 from augmented edge adjacency mat. weighted by dipole moment
1363 Chi0_AEA(ri) connectivity-like index of order 0 from augmented edge adjacency mat. weighted by resonance integral
1364 Chi1_AEA(ri) connectivity-like index of order 1 from augmented edge adjacency mat. weighted by resonance integral
1365 SM02_EA spectral moment of order 2 from edge adjacency mat.
1366 SM03_EA spectral moment of order 3 from edge adjacency mat.
1367 SM04_EA spectral moment of order 4 from edge adjacency mat.
1368 SM05_EA spectral moment of order 5 from edge adjacency mat.
1369 SM06_EA spectral moment of order 6 from edge adjacency mat.
1370 SM07_EA spectral moment of order 7 from edge adjacency mat.
1371 SM08_EA spectral moment of order 8 from edge adjacency mat.
1372 SM09_EA spectral moment of order 9 from edge adjacency mat.
1373 SM10_EA spectral moment of order 10 from edge adjacency mat.
1374 SM11_EA spectral moment of order 11 from edge adjacency mat.
1375 SM12_EA spectral moment of order 12 from edge adjacency mat.
1376 SM13_EA spectral moment of order 13 from edge adjacency mat.
1377 SM14_EA spectral moment of order 14 from edge adjacency mat.
1378 SM15_EA spectral moment of order 15 from edge adjacency mat.
1379 SM02_EA(ed) spectral moment of order 2 from edge adjacency mat. weighted by edge degree
1380 SM03_EA(ed) spectral moment of order 3 from edge adjacency mat. weighted by edge degree
1381 SM04_EA(ed) spectral moment of order 4 from edge adjacency mat. weighted by edge degree
1382 SM05_EA(ed) spectral moment of order 5 from edge adjacency mat. weighted by edge degree
1383 SM06_EA(ed) spectral moment of order 6 from edge adjacency mat. weighted by edge degree
1384 SM07_EA(ed) spectral moment of order 7 from edge adjacency mat. weighted by edge degree
1385 SM08_EA(ed) spectral moment of order 8 from edge adjacency mat. weighted by edge degree
1386 SM09_EA(ed) spectral moment of order 9 from edge adjacency mat. weighted by edge degree
1387 SM10_EA(ed) spectral moment of order 10 from edge adjacency mat. weighted by edge degree
1388 SM11_EA(ed) spectral moment of order 11 from edge adjacency mat. weighted by edge degree
1389 SM12_EA(ed) spectral moment of order 12 from edge adjacency mat. weighted by edge degree
1390 SM13_EA(ed) spectral moment of order 13 from edge adjacency mat. weighted by edge degree
1391 SM14_EA(ed) spectral moment of order 14 from edge adjacency mat. weighted by edge degree
1392 SM15_EA(ed) spectral moment of order 15 from edge adjacency mat. weighted by edge degree
1393 SM02_EA(bo) spectral moment of order 2 from edge adjacency mat. weighted by bond order
1394 SM03_EA(bo) spectral moment of order 3 from edge adjacency mat. weighted by bond order
1395 SM04_EA(bo) spectral moment of order 4 from edge adjacency mat. weighted by bond order
1396 SM05_EA(bo) spectral moment of order 5 from edge adjacency mat. weighted by bond order
1397 SM06_EA(bo) spectral moment of order 6 from edge adjacency mat. weighted by bond order
1398 SM07_EA(bo) spectral moment of order 7 from edge adjacency mat. weighted by bond order
1399 SM08_EA(bo) spectral moment of order 8 from edge adjacency mat. weighted by bond order
1400 SM09_EA(bo) spectral moment of order 9 from edge adjacency mat. weighted by bond order
1401 SM10_EA(bo) spectral moment of order 10 from edge adjacency mat. weighted by bond order
1402 SM11_EA(bo) spectral moment of order 11 from edge adjacency mat. weighted by bond order
1403 SM12_EA(bo) spectral moment of order 12 from edge adjacency mat. weighted by bond order
1404 SM13_EA(bo) spectral moment of order 13 from edge adjacency mat. weighted by bond order
1405 SM14_EA(bo) spectral moment of order 14 from edge adjacency mat. weighted by bond order
1406 SM15_EA(bo) spectral moment of order 15 from edge adjacency mat. weighted by bond order
1407 SM02_EA(dm) spectral moment of order 2 from edge adjacency mat. weighted by dipole moment
1408 SM03_EA(dm) spectral moment of order 3 from edge adjacency mat. weighted by dipole moment
1409 SM04_EA(dm) spectral moment of order 4 from edge adjacency mat. weighted by dipole moment
1410 SM05_EA(dm) spectral moment of order 5 from edge adjacency mat. weighted by dipole moment
1411 SM06_EA(dm) spectral moment of order 6 from edge adjacency mat. weighted by dipole moment
1412 SM07_EA(dm) spectral moment of order 7 from edge adjacency mat. weighted by dipole moment
1413 SM08_EA(dm) spectral moment of order 8 from edge adjacency mat. weighted by dipole moment
1414 SM09_EA(dm) spectral moment of order 9 from edge adjacency mat. weighted by dipole moment
1415 SM10_EA(dm) spectral moment of order 10 from edge adjacency mat. weighted by dipole moment
1416 SM11_EA(dm) spectral moment of order 11 from edge adjacency mat. weighted by dipole moment
1417 SM12_EA(dm) spectral moment of order 12 from edge adjacency mat. weighted by dipole moment
1418 SM13_EA(dm) spectral moment of order 13 from edge adjacency mat. weighted by dipole moment
1419 SM14_EA(dm) spectral moment of order 14 from edge adjacency mat. weighted by dipole moment
1420 SM15_EA(dm) spectral moment of order 15 from edge adjacency mat. weighted by dipole moment
1421 SM02_EA(ri) spectral moment of order 2 from edge adjacency mat. weighted by resonance integral
1422 SM03_EA(ri) spectral moment of order 3 from edge adjacency mat. weighted by resonance integral
1423 SM04_EA(ri) spectral moment of order 4 from edge adjacency mat. weighted by resonance integral
1424 SM05_EA(ri) spectral moment of order 5 from edge adjacency mat. weighted by resonance integral
1425 SM06_EA(ri) spectral moment of order 6 from edge adjacency mat. weighted by resonance integral
1426 SM07_EA(ri) spectral moment of order 7 from edge adjacency mat. weighted by resonance integral
1427 SM08_EA(ri) spectral moment of order 8 from edge adjacency mat. weighted by resonance integral
1428 SM09_EA(ri) spectral moment of order 9 from edge adjacency mat. weighted by resonance integral
1429 SM10_EA(ri) spectral moment of order 10 from edge adjacency mat. weighted by resonance integral
1430 SM11_EA(ri) spectral moment of order 11 from edge adjacency mat. weighted by resonance integral
1431 SM12_EA(ri) spectral moment of order 12 from edge adjacency mat. weighted by resonance integral
1432 SM13_EA(ri) spectral moment of order 13 from edge adjacency mat. weighted by resonance integral
1433 SM14_EA(ri) spectral moment of order 14 from edge adjacency mat. weighted by resonance integral
1434 SM15_EA(ri) spectral moment of order 15 from edge adjacency mat. weighted by resonance integral
1435 SM02_AEA(ed) spectral moment of order 2 from augmented edge adjacency mat. weighted by edge degree
1436 SM03_AEA(ed) spectral moment of order 3 from augmented edge adjacency mat. weighted by edge degree
1437 SM04_AEA(ed) spectral moment of order 4 from augmented edge adjacency mat. weighted by edge degree
1438 SM05_AEA(ed) spectral moment of order 5 from augmented edge adjacency mat. weighted by edge degree
1439 SM06_AEA(ed) spectral moment of order 6 from augmented edge adjacency mat. weighted by edge degree
1440 SM07_AEA(ed) spectral moment of order 7 from augmented edge adjacency mat. weighted by edge degree
1441 SM08_AEA(ed) spectral moment of order 8 from augmented edge adjacency mat. weighted by edge degree
1442 SM09_AEA(ed) spectral moment of order 9 from augmented edge adjacency mat. weighted by edge degree
1443 SM10_AEA(ed) spectral moment of order 10 from augmented edge adjacency mat. weighted by edge degree
1444 SM11_AEA(ed) spectral moment of order 11 from augmented edge adjacency mat. weighted by edge degree
1445 SM12_AEA(ed) spectral moment of order 12 from augmented edge adjacency mat. weighted by edge degree
1446 SM13_AEA(ed) spectral moment of order 13 from augmented edge adjacency mat. weighted by edge degree
1447 SM14_AEA(ed) spectral moment of order 14 from augmented edge adjacency mat. weighted by edge degree
1448 SM15_AEA(ed) spectral moment of order 15 from augmented edge adjacency mat. weighted by edge degree
1449 SM02_AEA(bo) spectral moment of order 2 from augmented edge adjacency mat. weighted by bond order
1450 SM03_AEA(bo) spectral moment of order 3 from augmented edge adjacency mat. weighted by bond order
1451 SM04_AEA(bo) spectral moment of order 4 from augmented edge adjacency mat. weighted by bond order
1452 SM05_AEA(bo) spectral moment of order 5 from augmented edge adjacency mat. weighted by bond order
1453 SM06_AEA(bo) spectral moment of order 6 from augmented edge adjacency mat. weighted by bond order
1454 SM07_AEA(bo) spectral moment of order 7 from augmented edge adjacency mat. weighted by bond order
1455 SM08_AEA(bo) spectral moment of order 8 from augmented edge adjacency mat. weighted by bond order
1456 SM09_AEA(bo) spectral moment of order 9 from augmented edge adjacency mat. weighted by bond order
1457 SM10_AEA(bo) spectral moment of order 10 from augmented edge adjacency mat. weighted by bond order
1458 SM11_AEA(bo) spectral moment of order 11 from augmented edge adjacency mat. weighted by bond order
1459 SM12_AEA(bo) spectral moment of order 12 from augmented edge adjacency mat. weighted by bond order
1460 SM13_AEA(bo) spectral moment of order 13 from augmented edge adjacency mat. weighted by bond order
1461 SM14_AEA(bo) spectral moment of order 14 from augmented edge adjacency mat. weighted by bond order
1462 SM15_AEA(bo) spectral moment of order 15 from augmented edge adjacency mat. weighted by bond order
1463 SM02_AEA(dm) spectral moment of order 2 from augmented edge adjacency mat. weighted by dipole moment
1464 SM03_AEA(dm) spectral moment of order 3 from augmented edge adjacency mat. weighted by dipole moment
1465 SM04_AEA(dm) spectral moment of order 4 from augmented edge adjacency mat. weighted by dipole moment
1466 SM05_AEA(dm) spectral moment of order 5 from augmented edge adjacency mat. weighted by dipole moment
1467 SM06_AEA(dm) spectral moment of order 6 from augmented edge adjacency mat. weighted by dipole moment
1468 SM07_AEA(dm) spectral moment of order 7 from augmented edge adjacency mat. weighted by dipole moment
1469 SM08_AEA(dm) spectral moment of order 8 from augmented edge adjacency mat. weighted by dipole moment
1470 SM09_AEA(dm) spectral moment of order 9 from augmented edge adjacency mat. weighted by dipole moment
1471 SM10_AEA(dm) spectral moment of order 10 from augmented edge adjacency mat. weighted by dipole moment
1472 SM11_AEA(dm) spectral moment of order 11 from augmented edge adjacency mat. weighted by dipole moment
1473 SM12_AEA(dm) spectral moment of order 12 from augmented edge adjacency mat. weighted by dipole moment
1474 SM13_AEA(dm) spectral moment of order 13 from augmented edge adjacency mat. weighted by dipole moment
1475 SM14_AEA(dm) spectral moment of order 14 from augmented edge adjacency mat. weighted by dipole moment
1476 SM15_AEA(dm) spectral moment of order 15 from augmented edge adjacency mat. weighted by dipole moment
1477 SM02_AEA(ri) spectral moment of order 2 from augmented edge adjacency mat. weighted by resonance integral
1478 SM03_AEA(ri) spectral moment of order 3 from augmented edge adjacency mat. weighted by resonance integral
1479 SM04_AEA(ri) spectral moment of order 4 from augmented edge adjacency mat. weighted by resonance integral
1480 SM05_AEA(ri) spectral moment of order 5 from augmented edge adjacency mat. weighted by resonance integral
1481 SM06_AEA(ri) spectral moment of order 6 from augmented edge adjacency mat. weighted by resonance integral
1482 SM07_AEA(ri) spectral moment of order 7 from augmented edge adjacency mat. weighted by resonance integral
1483 SM08_AEA(ri) spectral moment of order 8 from augmented edge adjacency mat. weighted by resonance integral
1484 SM09_AEA(ri) spectral moment of order 9 from augmented edge adjacency mat. weighted by resonance integral
1485 SM10_AEA(ri) spectral moment of order 10 from augmented edge adjacency mat. weighted by resonance integral
1486 SM11_AEA(ri) spectral moment of order 11 from augmented edge adjacency mat. weighted by resonance integral
1487 SM12_AEA(ri) spectral moment of order 12 from augmented edge adjacency mat. weighted by resonance integral
1488 SM13_AEA(ri) spectral moment of order 13 from augmented edge adjacency mat. weighted by resonance integral
1489 SM14_AEA(ri) spectral moment of order 14 from augmented edge adjacency mat. weighted by resonance integral
1490 SM15_AEA(ri) spectral moment of order 15 from augmented edge adjacency mat. weighted by resonance integral
1491 Eig01_EA eigenvalue n. 1 from edge adjacency mat.
1492 Eig02_EA eigenvalue n. 2 from edge adjacency mat.
1493 Eig03_EA eigenvalue n. 3 from edge adjacency mat.
1494 Eig04_EA eigenvalue n. 4 from edge adjacency mat.
1495 Eig05_EA eigenvalue n. 5 from edge adjacency mat.
1496 Eig06_EA eigenvalue n. 6 from edge adjacency mat.
1497 Eig07_EA eigenvalue n. 7 from edge adjacency mat.
1498 Eig08_EA eigenvalue n. 8 from edge adjacency mat.
1499 Eig09_EA eigenvalue n. 9 from edge adjacency mat.
1500 Eig10_EA eigenvalue n. 10 from edge adjacency mat.
1501 Eig11_EA eigenvalue n. 11 from edge adjacency mat.
1502 Eig12_EA eigenvalue n. 12 from edge adjacency mat.
1503 Eig13_EA eigenvalue n. 13 from edge adjacency mat.
1504 Eig14_EA eigenvalue n. 14 from edge adjacency mat.
1505 Eig15_EA eigenvalue n. 15 from edge adjacency mat.
1506 Eig01_EA(ed) eigenvalue n. 1 from edge adjacency mat. weighted by edge degree
1507 Eig02_EA(ed) eigenvalue n. 2 from edge adjacency mat. weighted by edge degree
1508 Eig03_EA(ed) eigenvalue n. 3 from edge adjacency mat. weighted by edge degree
1509 Eig04_EA(ed) eigenvalue n. 4 from edge adjacency mat. weighted by edge degree
1510 Eig05_EA(ed) eigenvalue n. 5 from edge adjacency mat. weighted by edge degree
1511 Eig06_EA(ed) eigenvalue n. 6 from edge adjacency mat. weighted by edge degree
1512 Eig07_EA(ed) eigenvalue n. 7 from edge adjacency mat. weighted by edge degree
1513 Eig08_EA(ed) eigenvalue n. 8 from edge adjacency mat. weighted by edge degree
1514 Eig09_EA(ed) eigenvalue n. 9 from edge adjacency mat. weighted by edge degree
1515 Eig10_EA(ed) eigenvalue n. 10 from edge adjacency mat. weighted by edge degree
1516 Eig11_EA(ed) eigenvalue n. 11 from edge adjacency mat. weighted by edge degree
1517 Eig12_EA(ed) eigenvalue n. 12 from edge adjacency mat. weighted by edge degree
1518 Eig13_EA(ed) eigenvalue n. 13 from edge adjacency mat. weighted by edge degree
1519 Eig14_EA(ed) eigenvalue n. 14 from edge adjacency mat. weighted by edge degree
1520 Eig15_EA(ed) eigenvalue n. 15 from edge adjacency mat. weighted by edge degree
1521 Eig01_EA(bo) eigenvalue n. 1 from edge adjacency mat. weighted by bond order
1522 Eig02_EA(bo) eigenvalue n. 2 from edge adjacency mat. weighted by bond order
1523 Eig03_EA(bo) eigenvalue n. 3 from edge adjacency mat. weighted by bond order
1524 Eig04_EA(bo) eigenvalue n. 4 from edge adjacency mat. weighted by bond order
1525 Eig05_EA(bo) eigenvalue n. 5 from edge adjacency mat. weighted by bond order
1526 Eig06_EA(bo) eigenvalue n. 6 from edge adjacency mat. weighted by bond order
1527 Eig07_EA(bo) eigenvalue n. 7 from edge adjacency mat. weighted by bond order
1528 Eig08_EA(bo) eigenvalue n. 8 from edge adjacency mat. weighted by bond order
1529 Eig09_EA(bo) eigenvalue n. 9 from edge adjacency mat. weighted by bond order
1530 Eig10_EA(bo) eigenvalue n. 10 from edge adjacency mat. weighted by bond order
1531 Eig11_EA(bo) eigenvalue n. 11 from edge adjacency mat. weighted by bond order
1532 Eig12_EA(bo) eigenvalue n. 12 from edge adjacency mat. weighted by bond order
1533 Eig13_EA(bo) eigenvalue n. 13 from edge adjacency mat. weighted by bond order
1534 Eig14_EA(bo) eigenvalue n. 14 from edge adjacency mat. weighted by bond order
1535 Eig15_EA(bo) eigenvalue n. 15 from edge adjacency mat. weighted by bond order
1536 Eig01_EA(dm) eigenvalue n. 1 from edge adjacency mat. weighted by dipole moment
1537 Eig02_EA(dm) eigenvalue n. 2 from edge adjacency mat. weighted by dipole moment
1538 Eig03_EA(dm) eigenvalue n. 3 from edge adjacency mat. weighted by dipole moment
1539 Eig04_EA(dm) eigenvalue n. 4 from edge adjacency mat. weighted by dipole moment
1540 Eig05_EA(dm) eigenvalue n. 5 from edge adjacency mat. weighted by dipole moment
1541 Eig06_EA(dm) eigenvalue n. 6 from edge adjacency mat. weighted by dipole moment
1542 Eig07_EA(dm) eigenvalue n. 7 from edge adjacency mat. weighted by dipole moment
1543 Eig08_EA(dm) eigenvalue n. 8 from edge adjacency mat. weighted by dipole moment
1544 Eig09_EA(dm) eigenvalue n. 9 from edge adjacency mat. weighted by dipole moment
1545 Eig10_EA(dm) eigenvalue n. 10 from edge adjacency mat. weighted by dipole moment
1546 Eig11_EA(dm) eigenvalue n. 11 from edge adjacency mat. weighted by dipole moment
1547 Eig12_EA(dm) eigenvalue n. 12 from edge adjacency mat. weighted by dipole moment
1548 Eig13_EA(dm) eigenvalue n. 13 from edge adjacency mat. weighted by dipole moment
1549 Eig14_EA(dm) eigenvalue n. 14 from edge adjacency mat. weighted by dipole moment
1550 Eig15_EA(dm) eigenvalue n. 15 from edge adjacency mat. weighted by dipole moment
1551 Eig01_EA(ri) eigenvalue n. 1 from edge adjacency mat. weighted by resonance integral
1552 Eig02_EA(ri) eigenvalue n. 2 from edge adjacency mat. weighted by resonance integral
1553 Eig03_EA(ri) eigenvalue n. 3 from edge adjacency mat. weighted by resonance integral
1554 Eig04_EA(ri) eigenvalue n. 4 from edge adjacency mat. weighted by resonance integral
1555 Eig05_EA(ri) eigenvalue n. 5 from edge adjacency mat. weighted by resonance integral
1556 Eig06_EA(ri) eigenvalue n. 6 from edge adjacency mat. weighted by resonance integral
1557 Eig07_EA(ri) eigenvalue n. 7 from edge adjacency mat. weighted by resonance integral
1558 Eig08_EA(ri) eigenvalue n. 8 from edge adjacency mat. weighted by resonance integral
1559 Eig09_EA(ri) eigenvalue n. 9 from edge adjacency mat. weighted by resonance integral
1560 Eig10_EA(ri) eigenvalue n. 10 from edge adjacency mat. weighted by resonance integral
1561 Eig11_EA(ri) eigenvalue n. 11 from edge adjacency mat. weighted by resonance integral
1562 Eig12_EA(ri) eigenvalue n. 12 from edge adjacency mat. weighted by resonance integral
1563 Eig13_EA(ri) eigenvalue n. 13 from edge adjacency mat. weighted by resonance integral
1564 Eig14_EA(ri) eigenvalue n. 14 from edge adjacency mat. weighted by resonance integral
1565 Eig15_EA(ri) eigenvalue n. 15 from edge adjacency mat. weighted by resonance integral
1566 Eig01_AEA(ed) eigenvalue n. 1 from augmented edge adjacency mat. weighted by edge degree
1567 Eig02_AEA(ed) eigenvalue n. 2 from augmented edge adjacency mat. weighted by edge degree
1568 Eig03_AEA(ed) eigenvalue n. 3 from augmented edge adjacency mat. weighted by edge degree
1569 Eig04_AEA(ed) eigenvalue n. 4 from augmented edge adjacency mat. weighted by edge degree
1570 Eig05_AEA(ed) eigenvalue n. 5 from augmented edge adjacency mat. weighted by edge degree
1571 Eig06_AEA(ed) eigenvalue n. 6 from augmented edge adjacency mat. weighted by edge degree
1572 Eig07_AEA(ed) eigenvalue n. 7 from augmented edge adjacency mat. weighted by edge degree
1573 Eig08_AEA(ed) eigenvalue n. 8 from augmented edge adjacency mat. weighted by edge degree
1574 Eig09_AEA(ed) eigenvalue n. 9 from augmented edge adjacency mat. weighted by edge degree
1575 Eig10_AEA(ed) eigenvalue n. 10 from augmented edge adjacency mat. weighted by edge degree
1576 Eig11_AEA(ed) eigenvalue n. 11 from augmented edge adjacency mat. weighted by edge degree
1577 Eig12_AEA(ed) eigenvalue n. 12 from augmented edge adjacency mat. weighted by edge degree
1578 Eig13_AEA(ed) eigenvalue n. 13 from augmented edge adjacency mat. weighted by edge degree
1579 Eig14_AEA(ed) eigenvalue n. 14 from augmented edge adjacency mat. weighted by edge degree
1580 Eig15_AEA(ed) eigenvalue n. 15 from augmented edge adjacency mat. weighted by edge degree
1581 Eig01_AEA(bo) eigenvalue n. 1 from augmented edge adjacency mat. weighted by bond order
1582 Eig02_AEA(bo) eigenvalue n. 2 from augmented edge adjacency mat. weighted by bond order
1583 Eig03_AEA(bo) eigenvalue n. 3 from augmented edge adjacency mat. weighted by bond order
1584 Eig04_AEA(bo) eigenvalue n. 4 from augmented edge adjacency mat. weighted by bond order
1585 Eig05_AEA(bo) eigenvalue n. 5 from augmented edge adjacency mat. weighted by bond order
1586 Eig06_AEA(bo) eigenvalue n. 6 from augmented edge adjacency mat. weighted by bond order
1587 Eig07_AEA(bo) eigenvalue n. 7 from augmented edge adjacency mat. weighted by bond order
1588 Eig08_AEA(bo) eigenvalue n. 8 from augmented edge adjacency mat. weighted by bond order
1589 Eig09_AEA(bo) eigenvalue n. 9 from augmented edge adjacency mat. weighted by bond order
1590 Eig10_AEA(bo) eigenvalue n. 10 from augmented edge adjacency mat. weighted by bond order
1591 Eig11_AEA(bo) eigenvalue n. 11 from augmented edge adjacency mat. weighted by bond order
1592 Eig12_AEA(bo) eigenvalue n. 12 from augmented edge adjacency mat. weighted by bond order
1593 Eig13_AEA(bo) eigenvalue n. 13 from augmented edge adjacency mat. weighted by bond order
1594 Eig14_AEA(bo) eigenvalue n. 14 from augmented edge adjacency mat. weighted by bond order
1595 Eig15_AEA(bo) eigenvalue n. 15 from augmented edge adjacency mat. weighted by bond order
1596 Eig01_AEA(dm) eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment
1597 Eig02_AEA(dm) eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment
1598 Eig03_AEA(dm) eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment
1599 Eig04_AEA(dm) eigenvalue n. 4 from augmented edge adjacency mat. weighted by dipole moment
1600 Eig05_AEA(dm) eigenvalue n. 5 from augmented edge adjacency mat. weighted by dipole moment
1601 Eig06_AEA(dm) eigenvalue n. 6 from augmented edge adjacency mat. weighted by dipole moment
1602 Eig07_AEA(dm) eigenvalue n. 7 from augmented edge adjacency mat. weighted by dipole moment
1603 Eig08_AEA(dm) eigenvalue n. 8 from augmented edge adjacency mat. weighted by dipole moment
1604 Eig09_AEA(dm) eigenvalue n. 9 from augmented edge adjacency mat. weighted by dipole moment
1605 Eig10_AEA(dm) eigenvalue n. 10 from augmented edge adjacency mat. weighted by dipole moment
1606 Eig11_AEA(dm) eigenvalue n. 11 from augmented edge adjacency mat. weighted by dipole moment
1607 Eig12_AEA(dm) eigenvalue n. 12 from augmented edge adjacency mat. weighted by dipole moment
1608 Eig13_AEA(dm) eigenvalue n. 13 from augmented edge adjacency mat. weighted by dipole moment
1609 Eig14_AEA(dm) eigenvalue n. 14 from augmented edge adjacency mat. weighted by dipole moment
1610 Eig15_AEA(dm) eigenvalue n. 15 from augmented edge adjacency mat. weighted by dipole moment
1611 Eig01_AEA(ri) eigenvalue n. 1 from augmented edge adjacency mat. weighted by resonance integral
1612 Eig02_AEA(ri) eigenvalue n. 2 from augmented edge adjacency mat. weighted by resonance integral
1613 Eig03_AEA(ri) eigenvalue n. 3 from augmented edge adjacency mat. weighted by resonance integral
1614 Eig04_AEA(ri) eigenvalue n. 4 from augmented edge adjacency mat. weighted by resonance integral
1615 Eig05_AEA(ri) eigenvalue n. 5 from augmented edge adjacency mat. weighted by resonance integral
1616 Eig06_AEA(ri) eigenvalue n. 6 from augmented edge adjacency mat. weighted by resonance integral
1617 Eig07_AEA(ri) eigenvalue n. 7 from augmented edge adjacency mat. weighted by resonance integral
1618 Eig08_AEA(ri) eigenvalue n. 8 from augmented edge adjacency mat. weighted by resonance integral
1619 Eig09_AEA(ri) eigenvalue n. 9 from augmented edge adjacency mat. weighted by resonance integral
1620 Eig10_AEA(ri) eigenvalue n. 10 from augmented edge adjacency mat. weighted by resonance integral
1621 Eig11_AEA(ri) eigenvalue n. 11 from augmented edge adjacency mat. weighted by resonance integral
1622 Eig12_AEA(ri) eigenvalue n. 12 from augmented edge adjacency mat. weighted by resonance integral
1623 Eig13_AEA(ri) eigenvalue n. 13 from augmented edge adjacency mat. weighted by resonance integral
1624 Eig14_AEA(ri) eigenvalue n. 14 from augmented edge adjacency mat. weighted by resonance integral
1625 Eig15_AEA(ri) eigenvalue n. 15 from augmented edge adjacency mat. weighted by resonance integral

Geometrical descriptors

No. Name Description
1626 G1 gravitational index G1
1627 G2 gravitational index G2 (bond-restricted)
1628 RGyr radius of gyration (mass weighted)
1629 SPAN span R
1630 SPAM average span R
1631 MEcc molecular eccentricity
1632 SPH spherosity
1633 ASP asphericity
1634 PJI3 3D Petitjean shape index
1635 L/Bw length-to-breadth ratio by WHIM
1636 HOMA Harmonic Oscillator Model of Aromaticity index
1637 CMBL conjugated maximum bond length
1638 AROM aromaticity index
1639 HOMT HOMA total
1640 DISPm displacement value / weighted by mass
1641 QXXm quadrupole x-component value / weighted by mass
1642 QYYm quadrupole y-component value / weighted by mass
1643 QZZm quadrupole z-component value / weighted by mass
1644 DISPv displacement value / weighted by van der Waals volume
1645 QXXv quadrupole x-component value / weighted by van der Waals volume
1646 QYYv quadrupole y-component value / weighted by van der Waals volume
1647 QZZv quadrupole z-component value / weighted by van der Waals volume
1648 DISPe displacement value / weighted by Sanderson electronegativity
1649 QXXe quadrupole x-component value / weighted by Sanderson electronegativity
1650 QYYe quadrupole y-component value / weighted by Sanderson electronegativity
1651 QZZe quadrupole z-component value / weighted by Sanderson electronegativity
1652 DISPp displacement value / weighted by polarizability
1653 QXXp quadrupole x-component value / weighted by polarizability
1654 QYYp quadrupole y-component value / weighted by polarizability
1655 QZZp quadrupole z-component value / weighted by polarizability
1656 DISPi displacement value / weighted by ionization potential
1657 QXXi quadrupole x-component value / weighted by ionization potential
1658 QYYi quadrupole y-component value / weighted by ionization potential
1659 QZZi quadrupole z-component value / weighted by ionization potential
1660 DISPs displacement value / weighted by I-state
1661 QXXs quadrupole x-component value / weighted by I-state
1662 QYYs quadrupole y-component value / weighted by I-state
1663 QZZs quadrupole z-component value / weighted by I-state

3D matrix-based descriptors

No. Name Description
1664 Wi_G Wiener-like index from geometrical matrix
1665 WiA_G average Wiener-like index from geometrical matrix
1666 AVS_G average vertex sum from geometrical matrix
1667 H_G Harary-like index from geometrical matrix
1668 Chi_G Randic-like index from geometrical matrix
1669 ChiA_G average Randic-like index from geometrical matrix
1670 J_G Balaban-like index from geometrical matrix
1671 HyWi_G hyper-Wiener-like index from geometrical matrix
1672 SpAbs_G graph energy from geometrical matrix
1673 SpPos_G spectral positive sum from geometrical matrix
1674 SpPosA_G normalized spectral positive sum from geometrical matrix
1675 SpPosLog_G logarithmic spectral positive sum from geometrical matrix
1676 SpMax_G leading eigenvalue from geometrical matrix
1677 SpMaxA_G normalized leading eigenvalue from geometrical matrix
1678 SpDiam_G spectral diameter from geometrical matrix
1679 SpAD_G spectral absolute deviation from geometrical matrix
1680 SpMAD_G spectral mean absolute deviation from geometrical matrix
1681 Ho_G Hosoya-like index (log function) from geometrical matrix
1682 EE_G Estrada-like index (log function) from geometrical matrix
1683 SM2_G spectral moment of order 2 from geometrical matrix
1684 SM3_G spectral moment of order 3 from geometrical matrix
1685 SM4_G spectral moment of order 4 from geometrical matrix
1686 SM5_G spectral moment of order 5 from geometrical matrix
1687 SM6_G spectral moment of order 6 from geometrical matrix
1688 VE1_G coefficient sum of the last eigenvector (absolute values) from geometrical matrix
1689 VE2_G average coefficient of the last eigenvector (absolute values) from geometrical matrix
1690 VE3_G logarithmic coefficient sum of the last eigenvector (absolute values) from geometrical matrix
1691 VE1sign_G coefficient sum of the last eigenvector from geometrical matrix
1692 VE2sign_G average coefficient of the last eigenvector from geometrical matrix
1693 VE3sign_G logarithmic coefficient sum of the last eigenvector from geometrical matrix
1694 VR1_G Randic-like eigenvector-based index from geometrical matrix
1695 VR2_G normalized Randic-like eigenvector-based index from geometrical matrix
1696 VR3_G logarithmic Randic-like eigenvector-based index from geometrical matrix
1697 Wi_RG Wiener-like index from reciprocal squared geometrical matrix
1698 WiA_RG average Wiener-like index from reciprocal squared geometrical matrix
1699 AVS_RG average vertex sum from reciprocal squared geometrical matrix
1700 H_RG Harary-like index from reciprocal squared geometrical matrix
1701 Chi_RG Randic-like index from reciprocal squared geometrical matrix
1702 ChiA_RG average Randic-like index from reciprocal squared geometrical matrix
1703 J_RG Balaban-like index from reciprocal squared geometrical matrix
1704 HyWi_RG hyper-Wiener-like index from reciprocal squared geometrical matrix
1705 SpAbs_RG graph energy from reciprocal squared geometrical matrix
1706 SpPos_RG spectral positive sum from reciprocal squared geometrical matrix
1707 SpPosA_RG normalized spectral positive sum from reciprocal squared geometrical matrix
1708 SpPosLog_RG logarithmic spectral positive sum from reciprocal squared geometrical matrix
1709 SpMax_RG leading eigenvalue from reciprocal squared geometrical matrix
1710 SpMaxA_RG normalized leading eigenvalue from reciprocal squared geometrical matrix
1711 SpDiam_RG spectral diameter from reciprocal squared geometrical matrix
1712 SpAD_RG spectral absolute deviation from reciprocal squared geometrical matrix
1713 SpMAD_RG spectral mean absolute deviation from reciprocal squared geometrical matrix
1714 Ho_RG Hosoya-like index (log function) from reciprocal squared geometrical matrix
1715 EE_RG Estrada-like index (log function) from reciprocal squared geometrical matrix
1716 SM2_RG spectral moment of order 2 from reciprocal squared geometrical matrix
1717 SM3_RG spectral moment of order 3 from reciprocal squared geometrical matrix
1718 SM4_RG spectral moment of order 4 from reciprocal squared geometrical matrix
1719 SM5_RG spectral moment of order 5 from reciprocal squared geometrical matrix
1720 SM6_RG spectral moment of order 6 from reciprocal squared geometrical matrix
1721 VE1_RG coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1722 VE2_RG average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1723 VE3_RG logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1724 VE1sign_RG coefficient sum of the last eigenvector from reciprocal squared geometrical matrix
1725 VE2sign_RG average coefficient of the last eigenvector from reciprocal squared geometrical matrix
1726 VE3sign_RG logarithmic coefficient sum of the last eigenvector from reciprocal squared geometrical matrix
1727 VR1_RG Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1728 VR2_RG normalized Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1729 VR3_RG logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1730 Wi_G/D Wiener-like index from distance/distance matrix
1731 WiA_G/D average Wiener-like index from distance/distance matrix
1732 AVS_G/D average vertex sum from distance/distance matrix
1733 H_G/D Harary-like index from distance/distance matrix
1734 Chi_G/D Randic-like index from distance/distance matrix
1735 ChiA_G/D average Randic-like index from distance/distance matrix
1736 J_G/D Balaban-like index from distance/distance matrix
1737 HyWi_G/D hyper-Wiener-like index from distance/distance matrix
1738 SpAbs_G/D graph energy from distance/distance matrix
1739 SpPos_G/D spectral positive sum from distance/distance matrix
1740 SpPosA_G/D normalized spectral positive sum from distance/distance matrix
1741 SpPosLog_G/D logarithmic spectral positive sum from distance/distance matrix
1742 SpMax_G/D leading eigenvalue from distance/distance matrix
1743 SpMaxA_G/D normalized leading eigenvalue from distance/distance matrix (folding degree index)
1744 SpDiam_G/D spectral diameter from distance/distance matrix
1745 SpAD_G/D spectral absolute deviation from distance/distance matrix
1746 SpMAD_G/D spectral mean absolute deviation from distance/distance matrix
1747 Ho_G/D Hosoya-like index (log function) from distance/distance matrix
1748 EE_G/D Estrada-like index (log function) from distance/distance matrix
1749 SM2_G/D spectral moment of order 2 from distance/distance matrix
1750 SM3_G/D spectral moment of order 3 from distance/distance matrix
1751 SM4_G/D spectral moment of order 4 from distance/distance matrix
1752 SM5_G/D spectral moment of order 5 from distance/distance matrix
1753 SM6_G/D spectral moment of order 6 from distance/distance matrix
1754 VE1_G/D coefficient sum of the last eigenvector (absolute values) from distance/distance matrix
1755 VE2_G/D average coefficient of the last eigenvector (absolute values) from distance/distance matrix
1756 VE3_G/D logarithmic coefficient sum of the last eigenvector (absolute values) from distance/distance matrix
1757 VE1sign_G/D coefficient sum of the last eigenvector from distance/distance matrix
1758 VE2sign_G/D average coefficient of the last eigenvector from distance/distance matrix
1759 VE3sign_G/D logarithmic coefficient sum of the last eigenvector from distance/distance matrix
1760 VR1_G/D Randic-like eigenvector-based index from distance/distance matrix
1761 VR2_G/D normalized Randic-like eigenvector-based index from distance/distance matrix
1762 VR3_G/D logarithmic Randic-like eigenvector-based index from distance/distance matrix

3D autocorrelations

No. Name Description
1763 TDB01u 3D Topological distance based descriptors – lag 1 unweighted
1764 TDB02u 3D Topological distance based descriptors – lag 2 unweighted
1765 TDB03u 3D Topological distance based descriptors – lag 3 unweighted
1766 TDB04u 3D Topological distance based descriptors – lag 4 unweighted
1767 TDB05u 3D Topological distance based descriptors – lag 5 unweighted
1768 TDB06u 3D Topological distance based descriptors – lag 6 unweighted
1769 TDB07u 3D Topological distance based descriptors – lag 7 unweighted
1770 TDB08u 3D Topological distance based descriptors – lag 8 unweighted
1771 TDB09u 3D Topological distance based descriptors – lag 9 unweighted
1772 TDB10u 3D Topological distance based descriptors – lag 10 unweighted
1773 TDB01m 3D Topological distance based descriptors – lag 1 weighted by mass
1774 TDB02m 3D Topological distance based descriptors – lag 2 weighted by mass
1775 TDB03m 3D Topological distance based descriptors – lag 3 weighted by mass
1776 TDB04m 3D Topological distance based descriptors – lag 4 weighted by mass
1777 TDB05m 3D Topological distance based descriptors – lag 5 weighted by mass
1778 TDB06m 3D Topological distance based descriptors – lag 6 weighted by mass
1779 TDB07m 3D Topological distance based descriptors – lag 7 weighted by mass
1780 TDB08m 3D Topological distance based descriptors – lag 8 weighted by mass
1781 TDB09m 3D Topological distance based descriptors – lag 9 weighted by mass
1782 TDB10m 3D Topological distance based descriptors – lag 10 weighted by mass
1783 TDB01v 3D Topological distance based descriptors – lag 1 weighted by van der Waals volume
1784 TDB02v 3D Topological distance based descriptors – lag 2 weighted by van der Waals volume
1785 TDB03v 3D Topological distance based descriptors – lag 3 weighted by van der Waals volume
1786 TDB04v 3D Topological distance based descriptors – lag 4 weighted by van der Waals volume
1787 TDB05v 3D Topological distance based descriptors – lag 5 weighted by van der Waals volume
1788 TDB06v 3D Topological distance based descriptors – lag 6 weighted by van der Waals volume
1789 TDB07v 3D Topological distance based descriptors – lag 7 weighted by van der Waals volume
1790 TDB08v 3D Topological distance based descriptors – lag 8 weighted by van der Waals volume
1791 TDB09v 3D Topological distance based descriptors – lag 9 weighted by van der Waals volume
1792 TDB10v 3D Topological distance based descriptors – lag 10 weighted by van der Waals volume
1793 TDB01e 3D Topological distance based descriptors – lag 1 weighted by Sanderson electronegativity
1794 TDB02e 3D Topological distance based descriptors – lag 2 weighted by Sanderson electronegativity
1795 TDB03e 3D Topological distance based descriptors – lag 3 weighted by Sanderson electronegativity
1796 TDB04e 3D Topological distance based descriptors – lag 4 weighted by Sanderson electronegativity
1797 TDB05e 3D Topological distance based descriptors – lag 5 weighted by Sanderson electronegativity
1798 TDB06e 3D Topological distance based descriptors – lag 6 weighted by Sanderson electronegativity
1799 TDB07e 3D Topological distance based descriptors – lag 7 weighted by Sanderson electronegativity
1800 TDB08e 3D Topological distance based descriptors – lag 8 weighted by Sanderson electronegativity
1801 TDB09e 3D Topological distance based descriptors – lag 9 weighted by Sanderson electronegativity
1802 TDB10e 3D Topological distance based descriptors – lag 10 weighted by Sanderson electronegativity
1803 TDB01p 3D Topological distance based descriptors – lag 1 weighted by polarizability
1804 TDB02p 3D Topological distance based descriptors – lag 2 weighted by polarizability
1805 TDB03p 3D Topological distance based descriptors – lag 3 weighted by polarizability
1806 TDB04p 3D Topological distance based descriptors – lag 4 weighted by polarizability
1807 TDB05p 3D Topological distance based descriptors – lag 5 weighted by polarizability
1808 TDB06p 3D Topological distance based descriptors – lag 6 weighted by polarizability
1809 TDB07p 3D Topological distance based descriptors – lag 7 weighted by polarizability
1810 TDB08p 3D Topological distance based descriptors – lag 8 weighted by polarizability
1811 TDB09p 3D Topological distance based descriptors – lag 9 weighted by polarizability
1812 TDB10p 3D Topological distance based descriptors – lag 10 weighted by polarizability
1813 TDB01i 3D Topological distance based descriptors – lag 1 weighted by ionization potential
1814 TDB02i 3D Topological distance based descriptors – lag 2 weighted by ionization potential
1815 TDB03i 3D Topological distance based descriptors – lag 3 weighted by ionization potential
1816 TDB04i 3D Topological distance based descriptors – lag 4 weighted by ionization potential
1817 TDB05i 3D Topological distance based descriptors – lag 5 weighted by ionization potential
1818 TDB06i 3D Topological distance based descriptors – lag 6 weighted by ionization potential
1819 TDB07i 3D Topological distance based descriptors – lag 7 weighted by ionization potential
1820 TDB08i 3D Topological distance based descriptors – lag 8 weighted by ionization potential
1821 TDB09i 3D Topological distance based descriptors – lag 9 weighted by ionization potential
1822 TDB10i 3D Topological distance based descriptors – lag 10 weighted by ionization potential
1823 TDB01s 3D Topological distance based descriptors – lag 1 weighted by I-state
1824 TDB02s 3D Topological distance based descriptors – lag 2 weighted by I-state
1825 TDB03s 3D Topological distance based descriptors – lag 3 weighted by I-state
1826 TDB04s 3D Topological distance based descriptors – lag 4 weighted by I-state
1827 TDB05s 3D Topological distance based descriptors – lag 5 weighted by I-state
1828 TDB06s 3D Topological distance based descriptors – lag 6 weighted by I-state
1829 TDB07s 3D Topological distance based descriptors – lag 7 weighted by I-state
1830 TDB08s 3D Topological distance based descriptors – lag 8 weighted by I-state
1831 TDB09s 3D Topological distance based descriptors – lag 9 weighted by I-state
1832 TDB10s 3D Topological distance based descriptors – lag 10 weighted by I-state
1833 TDB01r 3D Topological distance based descriptors – lag 1 weighted by covalent radius
1834 TDB02r 3D Topological distance based descriptors – lag 2 weighted by covalent radius
1835 TDB03r 3D Topological distance based descriptors – lag 3 weighted by covalent radius
1836 TDB04r 3D Topological distance based descriptors – lag 4 weighted by covalent radius
1837 TDB05r 3D Topological distance based descriptors – lag 5 weighted by covalent radius
1838 TDB06r 3D Topological distance based descriptors – lag 6 weighted by covalent radius
1839 TDB07r 3D Topological distance based descriptors – lag 7 weighted by covalent radius
1840 TDB08r 3D Topological distance based descriptors – lag 8 weighted by covalent radius
1841 TDB09r 3D Topological distance based descriptors – lag 9 weighted by covalent radius
1842 TDB10r 3D Topological distance based descriptors – lag 10 weighted by covalent radius

RDF descriptors

No. Name Description
1843 RDF010u Radial Distribution Function – 010 / unweighted
1844 RDF015u Radial Distribution Function – 015 / unweighted
1845 RDF020u Radial Distribution Function – 020 / unweighted
1846 RDF025u Radial Distribution Function – 025 / unweighted
1847 RDF030u Radial Distribution Function – 030 / unweighted
1848 RDF035u Radial Distribution Function – 035 / unweighted
1849 RDF040u Radial Distribution Function – 040 / unweighted
1850 RDF045u Radial Distribution Function – 045 / unweighted
1851 RDF050u Radial Distribution Function – 050 / unweighted
1852 RDF055u Radial Distribution Function – 055 / unweighted
1853 RDF060u Radial Distribution Function – 060 / unweighted
1854 RDF065u Radial Distribution Function – 065 / unweighted
1855 RDF070u Radial Distribution Function – 070 / unweighted
1856 RDF075u Radial Distribution Function – 075 / unweighted
1857 RDF080u Radial Distribution Function – 080 / unweighted
1858 RDF085u Radial Distribution Function – 085 / unweighted
1859 RDF090u Radial Distribution Function – 090 / unweighted
1860 RDF095u Radial Distribution Function – 095 / unweighted
1861 RDF100u Radial Distribution Function – 100 / unweighted
1862 RDF105u Radial Distribution Function – 105 / unweighted
1863 RDF110u Radial Distribution Function – 110 / unweighted
1864 RDF115u Radial Distribution Function – 115 / unweighted
1865 RDF120u Radial Distribution Function – 120 / unweighted
1866 RDF125u Radial Distribution Function – 125 / unweighted
1867 RDF130u Radial Distribution Function – 130 / unweighted
1868 RDF135u Radial Distribution Function – 135 / unweighted
1869 RDF140u Radial Distribution Function – 140 / unweighted
1870 RDF145u Radial Distribution Function – 145 / unweighted
1871 RDF150u Radial Distribution Function – 150 / unweighted
1872 RDF155u Radial Distribution Function – 155 / unweighted
1873 RDF010m Radial Distribution Function – 010 / weighted by mass
1874 RDF015m Radial Distribution Function – 015 / weighted by mass
1875 RDF020m Radial Distribution Function – 020 / weighted by mass
1876 RDF025m Radial Distribution Function – 025 / weighted by mass
1877 RDF030m Radial Distribution Function – 030 / weighted by mass
1878 RDF035m Radial Distribution Function – 035 / weighted by mass
1879 RDF040m Radial Distribution Function – 040 / weighted by mass
1880 RDF045m Radial Distribution Function – 045 / weighted by mass
1881 RDF050m Radial Distribution Function – 050 / weighted by mass
1882 RDF055m Radial Distribution Function – 055 / weighted by mass
1883 RDF060m Radial Distribution Function – 060 / weighted by mass
1884 RDF065m Radial Distribution Function – 065 / weighted by mass
1885 RDF070m Radial Distribution Function – 070 / weighted by mass
1886 RDF075m Radial Distribution Function – 075 / weighted by mass
1887 RDF080m Radial Distribution Function – 080 / weighted by mass
1888 RDF085m Radial Distribution Function – 085 / weighted by mass
1889 RDF090m Radial Distribution Function – 090 / weighted by mass
1890 RDF095m Radial Distribution Function – 095 / weighted by mass
1891 RDF100m Radial Distribution Function – 100 / weighted by mass
1892 RDF105m Radial Distribution Function – 105 / weighted by mass
1893 RDF110m Radial Distribution Function – 110 / weighted by mass
1894 RDF115m Radial Distribution Function – 115 / weighted by mass
1895 RDF120m Radial Distribution Function – 120 / weighted by mass
1896 RDF125m Radial Distribution Function – 125 / weighted by mass
1897 RDF130m Radial Distribution Function – 130 / weighted by mass
1898 RDF135m Radial Distribution Function – 135 / weighted by mass
1899 RDF140m Radial Distribution Function – 140 / weighted by mass
1900 RDF145m Radial Distribution Function – 145 / weighted by mass
1901 RDF150m Radial Distribution Function – 150 / weighted by mass
1902 RDF155m Radial Distribution Function – 155 / weighted by mass
1903 RDF010v Radial Distribution Function – 010 / weighted by van der Waals volume
1904 RDF015v Radial Distribution Function – 015 / weighted by van der Waals volume
1905 RDF020v Radial Distribution Function – 020 / weighted by van der Waals volume
1906 RDF025v Radial Distribution Function – 025 / weighted by van der Waals volume
1907 RDF030v Radial Distribution Function – 030 / weighted by van der Waals volume
1908 RDF035v Radial Distribution Function – 035 / weighted by van der Waals volume
1909 RDF040v Radial Distribution Function – 040 / weighted by van der Waals volume
1910 RDF045v Radial Distribution Function – 045 / weighted by van der Waals volume
1911 RDF050v Radial Distribution Function – 050 / weighted by van der Waals volume
1912 RDF055v Radial Distribution Function – 055 / weighted by van der Waals volume
1913 RDF060v Radial Distribution Function – 060 / weighted by van der Waals volume
1914 RDF065v Radial Distribution Function – 065 / weighted by van der Waals volume
1915 RDF070v Radial Distribution Function – 070 / weighted by van der Waals volume
1916 RDF075v Radial Distribution Function – 075 / weighted by van der Waals volume
1917 RDF080v Radial Distribution Function – 080 / weighted by van der Waals volume
1918 RDF085v Radial Distribution Function – 085 / weighted by van der Waals volume
1919 RDF090v Radial Distribution Function – 090 / weighted by van der Waals volume
1920 RDF095v Radial Distribution Function – 095 / weighted by van der Waals volume
1921 RDF100v Radial Distribution Function – 100 / weighted by van der Waals volume
1922 RDF105v Radial Distribution Function – 105 / weighted by van der Waals volume
1923 RDF110v Radial Distribution Function – 110 / weighted by van der Waals volume
1924 RDF115v Radial Distribution Function – 115 / weighted by van der Waals volume
1925 RDF120v Radial Distribution Function – 120 / weighted by van der Waals volume
1926 RDF125v Radial Distribution Function – 125 / weighted by van der Waals volume
1927 RDF130v Radial Distribution Function – 130 / weighted by van der Waals volume
1928 RDF135v Radial Distribution Function – 135 / weighted by van der Waals volume
1929 RDF140v Radial Distribution Function – 140 / weighted by van der Waals volume
1930 RDF145v Radial Distribution Function – 145 / weighted by van der Waals volume
1931 RDF150v Radial Distribution Function – 150 / weighted by van der Waals volume
1932 RDF155v Radial Distribution Function – 155 / weighted by van der Waals volume
1933 RDF010e Radial Distribution Function – 010 / weighted by Sanderson electronegativity
1934 RDF015e Radial Distribution Function – 015 / weighted by Sanderson electronegativity
1935 RDF020e Radial Distribution Function – 020 / weighted by Sanderson electronegativity
1936 RDF025e Radial Distribution Function – 025 / weighted by Sanderson electronegativity
1937 RDF030e Radial Distribution Function – 030 / weighted by Sanderson electronegativity
1938 RDF035e Radial Distribution Function – 035 / weighted by Sanderson electronegativity
1939 RDF040e Radial Distribution Function – 040 / weighted by Sanderson electronegativity
1940 RDF045e Radial Distribution Function – 045 / weighted by Sanderson electronegativity
1941 RDF050e Radial Distribution Function – 050 / weighted by Sanderson electronegativity
1942 RDF055e Radial Distribution Function – 055 / weighted by Sanderson electronegativity
1943 RDF060e Radial Distribution Function – 060 / weighted by Sanderson electronegativity
1944 RDF065e Radial Distribution Function – 065 / weighted by Sanderson electronegativity
1945 RDF070e Radial Distribution Function – 070 / weighted by Sanderson electronegativity
1946 RDF075e Radial Distribution Function – 075 / weighted by Sanderson electronegativity
1947 RDF080e Radial Distribution Function – 080 / weighted by Sanderson electronegativity
1948 RDF085e Radial Distribution Function – 085 / weighted by Sanderson electronegativity
1949 RDF090e Radial Distribution Function – 090 / weighted by Sanderson electronegativity
1950 RDF095e Radial Distribution Function – 095 / weighted by Sanderson electronegativity
1951 RDF100e Radial Distribution Function – 100 / weighted by Sanderson electronegativity
1952 RDF105e Radial Distribution Function – 105 / weighted by Sanderson electronegativity
1953 RDF110e Radial Distribution Function – 110 / weighted by Sanderson electronegativity
1954 RDF115e Radial Distribution Function – 115 / weighted by Sanderson electronegativity
1955 RDF120e Radial Distribution Function – 120 / weighted by Sanderson electronegativity
1956 RDF125e Radial Distribution Function – 125 / weighted by Sanderson electronegativity
1957 RDF130e Radial Distribution Function – 130 / weighted by Sanderson electronegativity
1958 RDF135e Radial Distribution Function – 135 / weighted by Sanderson electronegativity
1959 RDF140e Radial Distribution Function – 140 / weighted by Sanderson electronegativity
1960 RDF145e Radial Distribution Function – 145 / weighted by Sanderson electronegativity
1961 RDF150e Radial Distribution Function – 150 / weighted by Sanderson electronegativity
1962 RDF155e Radial Distribution Function – 155 / weighted by Sanderson electronegativity
1963 RDF010p Radial Distribution Function – 010 / weighted by polarizability
1964 RDF015p Radial Distribution Function – 015 / weighted by polarizability
1965 RDF020p Radial Distribution Function – 020 / weighted by polarizability
1966 RDF025p Radial Distribution Function – 025 / weighted by polarizability
1967 RDF030p Radial Distribution Function – 030 / weighted by polarizability
1968 RDF035p Radial Distribution Function – 035 / weighted by polarizability
1969 RDF040p Radial Distribution Function – 040 / weighted by polarizability
1970 RDF045p Radial Distribution Function – 045 / weighted by polarizability
1971 RDF050p Radial Distribution Function – 050 / weighted by polarizability
1972 RDF055p Radial Distribution Function – 055 / weighted by polarizability
1973 RDF060p Radial Distribution Function – 060 / weighted by polarizability
1974 RDF065p Radial Distribution Function – 065 / weighted by polarizability
1975 RDF070p Radial Distribution Function – 070 / weighted by polarizability
1976 RDF075p Radial Distribution Function – 075 / weighted by polarizability
1977 RDF080p Radial Distribution Function – 080 / weighted by polarizability
1978 RDF085p Radial Distribution Function – 085 / weighted by polarizability
1979 RDF090p Radial Distribution Function – 090 / weighted by polarizability
1980 RDF095p Radial Distribution Function – 095 / weighted by polarizability
1981 RDF100p Radial Distribution Function – 100 / weighted by polarizability
1982 RDF105p Radial Distribution Function – 105 / weighted by polarizability
1983 RDF110p Radial Distribution Function – 110 / weighted by polarizability
1984 RDF115p Radial Distribution Function – 115 / weighted by polarizability
1985 RDF120p Radial Distribution Function – 120 / weighted by polarizability
1986 RDF125p Radial Distribution Function – 125 / weighted by polarizability
1987 RDF130p Radial Distribution Function – 130 / weighted by polarizability
1988 RDF135p Radial Distribution Function – 135 / weighted by polarizability
1989 RDF140p Radial Distribution Function – 140 / weighted by polarizability
1990 RDF145p Radial Distribution Function – 145 / weighted by polarizability
1991 RDF150p Radial Distribution Function – 150 / weighted by polarizability
1992 RDF155p Radial Distribution Function – 155 / weighted by polarizability
1993 RDF010i Radial Distribution Function – 010 / weighted by ionization potential
1994 RDF015i Radial Distribution Function – 015 / weighted by ionization potential
1995 RDF020i Radial Distribution Function – 020 / weighted by ionization potential
1996 RDF025i Radial Distribution Function – 025 / weighted by ionization potential
1997 RDF030i Radial Distribution Function – 030 / weighted by ionization potential
1998 RDF035i Radial Distribution Function – 035 / weighted by ionization potential
1999 RDF040i Radial Distribution Function – 040 / weighted by ionization potential
2000 RDF045i Radial Distribution Function – 045 / weighted by ionization potential
2001 RDF050i Radial Distribution Function – 050 / weighted by ionization potential
2002 RDF055i Radial Distribution Function – 055 / weighted by ionization potential
2003 RDF060i Radial Distribution Function – 060 / weighted by ionization potential
2004 RDF065i Radial Distribution Function – 065 / weighted by ionization potential
2005 RDF070i Radial Distribution Function – 070 / weighted by ionization potential
2006 RDF075i Radial Distribution Function – 075 / weighted by ionization potential
2007 RDF080i Radial Distribution Function – 080 / weighted by ionization potential
2008 RDF085i Radial Distribution Function – 085 / weighted by ionization potential
2009 RDF090i Radial Distribution Function – 090 / weighted by ionization potential
2010 RDF095i Radial Distribution Function – 095 / weighted by ionization potential
2011 RDF100i Radial Distribution Function – 100 / weighted by ionization potential
2012 RDF105i Radial Distribution Function – 105 / weighted by ionization potential
2013 RDF110i Radial Distribution Function – 110 / weighted by ionization potential
2014 RDF115i Radial Distribution Function – 115 / weighted by ionization potential
2015 RDF120i Radial Distribution Function – 120 / weighted by ionization potential
2016 RDF125i Radial Distribution Function – 125 / weighted by ionization potential
2017 RDF130i Radial Distribution Function – 130 / weighted by ionization potential
2018 RDF135i Radial Distribution Function – 135 / weighted by ionization potential
2019 RDF140i Radial Distribution Function – 140 / weighted by ionization potential
2020 RDF145i Radial Distribution Function – 145 / weighted by ionization potential
2021 RDF150i Radial Distribution Function – 150 / weighted by ionization potential
2022 RDF155i Radial Distribution Function – 155 / weighted by ionization potential
2023 RDF010s Radial Distribution Function – 010 / weighted by I-state
2024 RDF015s Radial Distribution Function – 015 / weighted by I-state
2025 RDF020s Radial Distribution Function – 020 / weighted by I-state
2026 RDF025s Radial Distribution Function – 025 / weighted by I-state
2027 RDF030s Radial Distribution Function – 030 / weighted by I-state
2028 RDF035s Radial Distribution Function – 035 / weighted by I-state
2029 RDF040s Radial Distribution Function – 040 / weighted by I-state
2030 RDF045s Radial Distribution Function – 045 / weighted by I-state
2031 RDF050s Radial Distribution Function – 050 / weighted by I-state
2032 RDF055s Radial Distribution Function – 055 / weighted by I-state
2033 RDF060s Radial Distribution Function – 060 / weighted by I-state
2034 RDF065s Radial Distribution Function – 065 / weighted by I-state
2035 RDF070s Radial Distribution Function – 070 / weighted by I-state
2036 RDF075s Radial Distribution Function – 075 / weighted by I-state
2037 RDF080s Radial Distribution Function – 080 / weighted by I-state
2038 RDF085s Radial Distribution Function – 085 / weighted by I-state
2039 RDF090s Radial Distribution Function – 090 / weighted by I-state
2040 RDF095s Radial Distribution Function – 095 / weighted by I-state
2041 RDF100s Radial Distribution Function – 100 / weighted by I-state
2042 RDF105s Radial Distribution Function – 105 / weighted by I-state
2043 RDF110s Radial Distribution Function – 110 / weighted by I-state
2044 RDF115s Radial Distribution Function – 115 / weighted by I-state
2045 RDF120s Radial Distribution Function – 120 / weighted by I-state
2046 RDF125s Radial Distribution Function – 125 / weighted by I-state
2047 RDF130s Radial Distribution Function – 130 / weighted by I-state
2048 RDF135s Radial Distribution Function – 135 / weighted by I-state
2049 RDF140s Radial Distribution Function – 140 / weighted by I-state
2050 RDF145s Radial Distribution Function – 145 / weighted by I-state
2051 RDF150s Radial Distribution Function – 150 / weighted by I-state
2052 RDF155s Radial Distribution Function – 155 / weighted by I-state

3D-MoRSE descriptors

No. Name Description
2053 Mor01u signal 01 / unweighted
2054 Mor02u signal 02 / unweighted
2055 Mor03u signal 03 / unweighted
2056 Mor04u signal 04 / unweighted
2057 Mor05u signal 05 / unweighted
2058 Mor06u signal 06 / unweighted
2059 Mor07u signal 07 / unweighted
2060 Mor08u signal 08 / unweighted
2061 Mor09u signal 09 / unweighted
2062 Mor10u signal 10 / unweighted
2063 Mor11u signal 11 / unweighted
2064 Mor12u signal 12 / unweighted
2065 Mor13u signal 13 / unweighted
2066 Mor14u signal 14 / unweighted
2067 Mor15u signal 15 / unweighted
2068 Mor16u signal 16 / unweighted
2069 Mor17u signal 17 / unweighted
2070 Mor18u signal 18 / unweighted
2071 Mor19u signal 19 / unweighted
2072 Mor20u signal 20 / unweighted
2073 Mor21u signal 21 / unweighted
2074 Mor22u signal 22 / unweighted
2075 Mor23u signal 23 / unweighted
2076 Mor24u signal 24 / unweighted
2077 Mor25u signal 25 / unweighted
2078 Mor26u signal 26 / unweighted
2079 Mor27u signal 27 / unweighted
2080 Mor28u signal 28 / unweighted
2081 Mor29u signal 29 / unweighted
2082 Mor30u signal 30 / unweighted
2083 Mor31u signal 31 / unweighted
2084 Mor32u signal 32 / unweighted
2085 Mor01m signal 01 / weighted by mass
2086 Mor02m signal 02 / weighted by mass
2087 Mor03m signal 03 / weighted by mass
2088 Mor04m signal 04 / weighted by mass
2089 Mor05m signal 05 / weighted by mass
2090 Mor06m signal 06 / weighted by mass
2091 Mor07m signal 07 / weighted by mass
2092 Mor08m signal 08 / weighted by mass
2093 Mor09m signal 09 / weighted by mass
2094 Mor10m signal 10 / weighted by mass
2095 Mor11m signal 11 / weighted by mass
2096 Mor12m signal 12 / weighted by mass
2097 Mor13m signal 13 / weighted by mass
2098 Mor14m signal 14 / weighted by mass
2099 Mor15m signal 15 / weighted by mass
2100 Mor16m signal 16 / weighted by mass
2101 Mor17m signal 17 / weighted by mass
2102 Mor18m signal 18 / weighted by mass
2103 Mor19m signal 19 / weighted by mass
2104 Mor20m signal 20 / weighted by mass
2105 Mor21m signal 21 / weighted by mass
2106 Mor22m signal 22 / weighted by mass
2107 Mor23m signal 23 / weighted by mass
2108 Mor24m signal 24 / weighted by mass
2109 Mor25m signal 25 / weighted by mass
2110 Mor26m signal 26 / weighted by mass
2111 Mor27m signal 27 / weighted by mass
2112 Mor28m signal 28 / weighted by mass
2113 Mor29m signal 29 / weighted by mass
2114 Mor30m signal 30 / weighted by mass
2115 Mor31m signal 31 / weighted by mass
2116 Mor32m signal 32 / weighted by mass
2117 Mor01v signal 01 / weighted by van der Waals volume
2118 Mor02v signal 02 / weighted by van der Waals volume
2119 Mor03v signal 03 / weighted by van der Waals volume
2120 Mor04v signal 04 / weighted by van der Waals volume
2121 Mor05v signal 05 / weighted by van der Waals volume
2122 Mor06v signal 06 / weighted by van der Waals volume
2123 Mor07v signal 07 / weighted by van der Waals volume
2124 Mor08v signal 08 / weighted by van der Waals volume
2125 Mor09v signal 09 / weighted by van der Waals volume
2126 Mor10v signal 10 / weighted by van der Waals volume
2127 Mor11v signal 11 / weighted by van der Waals volume
2128 Mor12v signal 12 / weighted by van der Waals volume
2129 Mor13v signal 13 / weighted by van der Waals volume
2130 Mor14v signal 14 / weighted by van der Waals volume
2131 Mor15v signal 15 / weighted by van der Waals volume
2132 Mor16v signal 16 / weighted by van der Waals volume
2133 Mor17v signal 17 / weighted by van der Waals volume
2134 Mor18v signal 18 / weighted by van der Waals volume
2135 Mor19v signal 19 / weighted by van der Waals volume
2136 Mor20v signal 20 / weighted by van der Waals volume
2137 Mor21v signal 21 / weighted by van der Waals volume
2138 Mor22v signal 22 / weighted by van der Waals volume
2139 Mor23v signal 23 / weighted by van der Waals volume
2140 Mor24v signal 24 / weighted by van der Waals volume
2141 Mor25v signal 25 / weighted by van der Waals volume
2142 Mor26v signal 26 / weighted by van der Waals volume
2143 Mor27v signal 27 / weighted by van der Waals volume
2144 Mor28v signal 28 / weighted by van der Waals volume
2145 Mor29v signal 29 / weighted by van der Waals volume
2146 Mor30v signal 30 / weighted by van der Waals volume
2147 Mor31v signal 31 / weighted by van der Waals volume
2148 Mor32v signal 32 / weighted by van der Waals volume
2149 Mor01e signal 01 / weighted by Sanderson electronegativity
2150 Mor02e signal 02 / weighted by Sanderson electronegativity
2151 Mor03e signal 03 / weighted by Sanderson electronegativity
2152 Mor04e signal 04 / weighted by Sanderson electronegativity
2153 Mor05e signal 05 / weighted by Sanderson electronegativity
2154 Mor06e signal 06 / weighted by Sanderson electronegativity
2155 Mor07e signal 07 / weighted by Sanderson electronegativity
2156 Mor08e signal 08 / weighted by Sanderson electronegativity
2157 Mor09e signal 09 / weighted by Sanderson electronegativity
2158 Mor10e signal 10 / weighted by Sanderson electronegativity
2159 Mor11e signal 11 / weighted by Sanderson electronegativity
2160 Mor12e signal 12 / weighted by Sanderson electronegativity
2161 Mor13e signal 13 / weighted by Sanderson electronegativity
2162 Mor14e signal 14 / weighted by Sanderson electronegativity
2163 Mor15e signal 15 / weighted by Sanderson electronegativity
2164 Mor16e signal 16 / weighted by Sanderson electronegativity
2165 Mor17e signal 17 / weighted by Sanderson electronegativity
2166 Mor18e signal 18 / weighted by Sanderson electronegativity
2167 Mor19e signal 19 / weighted by Sanderson electronegativity
2168 Mor20e signal 20 / weighted by Sanderson electronegativity
2169 Mor21e signal 21 / weighted by Sanderson electronegativity
2170 Mor22e signal 22 / weighted by Sanderson electronegativity
2171 Mor23e signal 23 / weighted by Sanderson electronegativity
2172 Mor24e signal 24 / weighted by Sanderson electronegativity
2173 Mor25e signal 25 / weighted by Sanderson electronegativity
2174 Mor26e signal 26 / weighted by Sanderson electronegativity
2175 Mor27e signal 27 / weighted by Sanderson electronegativity
2176 Mor28e signal 28 / weighted by Sanderson electronegativity
2177 Mor29e signal 29 / weighted by Sanderson electronegativity
2178 Mor30e signal 30 / weighted by Sanderson electronegativity
2179 Mor31e signal 31 / weighted by Sanderson electronegativity
2180 Mor32e signal 32 / weighted by Sanderson electronegativity
2181 Mor01p signal 01 / weighted by polarizability
2182 Mor02p signal 02 / weighted by polarizability
2183 Mor03p signal 03 / weighted by polarizability
2184 Mor04p signal 04 / weighted by polarizability
2185 Mor05p signal 05 / weighted by polarizability
2186 Mor06p signal 06 / weighted by polarizability
2187 Mor07p signal 07 / weighted by polarizability
2188 Mor08p signal 08 / weighted by polarizability
2189 Mor09p signal 09 / weighted by polarizability
2190 Mor10p signal 10 / weighted by polarizability
2191 Mor11p signal 11 / weighted by polarizability
2192 Mor12p signal 12 / weighted by polarizability
2193 Mor13p signal 13 / weighted by polarizability
2194 Mor14p signal 14 / weighted by polarizability
2195 Mor15p signal 15 / weighted by polarizability
2196 Mor16p signal 16 / weighted by polarizability
2197 Mor17p signal 17 / weighted by polarizability
2198 Mor18p signal 18 / weighted by polarizability
2199 Mor19p signal 19 / weighted by polarizability
2200 Mor20p signal 20 / weighted by polarizability
2201 Mor21p signal 21 / weighted by polarizability
2202 Mor22p signal 22 / weighted by polarizability
2203 Mor23p signal 23 / weighted by polarizability
2204 Mor24p signal 24 / weighted by polarizability
2205 Mor25p signal 25 / weighted by polarizability
2206 Mor26p signal 26 / weighted by polarizability
2207 Mor27p signal 27 / weighted by polarizability
2208 Mor28p signal 28 / weighted by polarizability
2209 Mor29p signal 29 / weighted by polarizability
2210 Mor30p signal 30 / weighted by polarizability
2211 Mor31p signal 31 / weighted by polarizability
2212 Mor32p signal 32 / weighted by polarizability
2213 Mor01i signal 01 / weighted by ionization potential
2214 Mor02i signal 02 / weighted by ionization potential
2215 Mor03i signal 03 / weighted by ionization potential
2216 Mor04i signal 04 / weighted by ionization potential
2217 Mor05i signal 05 / weighted by ionization potential
2218 Mor06i signal 06 / weighted by ionization potential
2219 Mor07i signal 07 / weighted by ionization potential
2220 Mor08i signal 08 / weighted by ionization potential
2221 Mor09i signal 09 / weighted by ionization potential
2222 Mor10i signal 10 / weighted by ionization potential
2223 Mor11i signal 11 / weighted by ionization potential
2224 Mor12i signal 12 / weighted by ionization potential
2225 Mor13i signal 13 / weighted by ionization potential
2226 Mor14i signal 14 / weighted by ionization potential
2227 Mor15i signal 15 / weighted by ionization potential
2228 Mor16i signal 16 / weighted by ionization potential
2229 Mor17i signal 17 / weighted by ionization potential
2230 Mor18i signal 18 / weighted by ionization potential
2231 Mor19i signal 19 / weighted by ionization potential
2232 Mor20i signal 20 / weighted by ionization potential
2233 Mor21i signal 21 / weighted by ionization potential
2234 Mor22i signal 22 / weighted by ionization potential
2235 Mor23i signal 23 / weighted by ionization potential
2236 Mor24i signal 24 / weighted by ionization potential
2237 Mor25i signal 25 / weighted by ionization potential
2238 Mor26i signal 26 / weighted by ionization potential
2239 Mor27i signal 27 / weighted by ionization potential
2240 Mor28i signal 28 / weighted by ionization potential
2241 Mor29i signal 29 / weighted by ionization potential
2242 Mor30i signal 30 / weighted by ionization potential
2243 Mor31i signal 31 / weighted by ionization potential
2244 Mor32i signal 32 / weighted by ionization potential
2245 Mor01s signal 01 / weighted by I-state
2246 Mor02s signal 02 / weighted by I-state
2247 Mor03s signal 03 / weighted by I-state
2248 Mor04s signal 04 / weighted by I-state
2249 Mor05s signal 05 / weighted by I-state
2250 Mor06s signal 06 / weighted by I-state
2251 Mor07s signal 07 / weighted by I-state
2252 Mor08s signal 08 / weighted by I-state
2253 Mor09s signal 09 / weighted by I-state
2254 Mor10s signal 10 / weighted by I-state
2255 Mor11s signal 11 / weighted by I-state
2256 Mor12s signal 12 / weighted by I-state
2257 Mor13s signal 13 / weighted by I-state
2258 Mor14s signal 14 / weighted by I-state
2259 Mor15s signal 15 / weighted by I-state
2260 Mor16s signal 16 / weighted by I-state
2261 Mor17s signal 17 / weighted by I-state
2262 Mor18s signal 18 / weighted by I-state
2263 Mor19s signal 19 / weighted by I-state
2264 Mor20s signal 20 / weighted by I-state
2265 Mor21s signal 21 / weighted by I-state
2266 Mor22s signal 22 / weighted by I-state
2267 Mor23s signal 23 / weighted by I-state
2268 Mor24s signal 24 / weighted by I-state
2269 Mor25s signal 25 / weighted by I-state
2270 Mor26s signal 26 / weighted by I-state
2271 Mor27s signal 27 / weighted by I-state
2272 Mor28s signal 28 / weighted by I-state
2273 Mor29s signal 29 / weighted by I-state
2274 Mor30s signal 30 / weighted by I-state
2275 Mor31s signal 31 / weighted by I-state
2276 Mor32s signal 32 / weighted by I-state

WHIM descriptors

No. Name Description
2277 L1u 1st component size directional WHIM index / unweighted
2278 L2u 2nd component size directional WHIM index / unweighted
2279 L3u 3rd component size directional WHIM index / unweighted
2280 P1u 1st component shape directional WHIM index / unweighted
2281 P2u 2nd component shape directional WHIM index / unweighted
2282 G1u 1st component symmetry directional WHIM index / unweighted
2283 G2u 2nd component symmetry directional WHIM index / unweighted
2284 G3u 3rd component symmetry directional WHIM index / unweighted
2285 E1u 1st component accessibility directional WHIM index / unweighted
2286 E2u 2nd component accessibility directional WHIM index / unweighted
2287 E3u 3rd component accessibility directional WHIM index / unweighted
2288 L1m 1st component size directional WHIM index / weighted by mass
2289 L2m 2nd component size directional WHIM index / weighted by mass
2290 L3m 3rd component size directional WHIM index / weighted by mass
2291 P1m 1st component shape directional WHIM index / weighted by mass
2292 P2m 2nd component shape directional WHIM index / weighted by mass
2293 G1m 1st component symmetry directional WHIM index / weighted by mass
2294 G2m 2nd component symmetry directional WHIM index / weighted by mass
2295 G3m 3rd component symmetry directional WHIM index / weighted by mass
2296 E1m 1st component accessibility directional WHIM index / weighted by mass
2297 E2m 2nd component accessibility directional WHIM index / weighted by mass
2298 E3m 3rd component accessibility directional WHIM index / weighted by mass
2299 L1v 1st component size directional WHIM index / weighted by van der Waals volume
2300 L2v 2nd component size directional WHIM index / weighted by van der Waals volume
2301 L3v 3rd component size directional WHIM index / weighted by van der Waals volume
2302 P1v 1st component shape directional WHIM index / weighted by van der Waals volume
2303 P2v 2nd component shape directional WHIM index / weighted by van der Waals volume
2304 G1v 1st component symmetry directional WHIM index / weighted by van der Waals volume
2305 G2v 2nd component symmetry directional WHIM index / weighted by van der Waals volume
2306 G3v 3rd component symmetry directional WHIM index / weighted by van der Waals volume
2307 E1v 1st component accessibility directional WHIM index / weighted by van der Waals volume
2308 E2v 2nd component accessibility directional WHIM index / weighted by van der Waals volume
2309 E3v 3rd component accessibility directional WHIM index / weighted by van der Waals volume
2310 L1e 1st component size directional WHIM index / weighted by Sanderson electronegativity
2311 L2e 2nd component size directional WHIM index / weighted by Sanderson electronegativity
2312 L3e 3rd component size directional WHIM index / weighted by Sanderson electronegativity
2313 P1e 1st component shape directional WHIM index / weighted by Sanderson electronegativity
2314 P2e 2nd component shape directional WHIM index / weighted by Sanderson electronegativity
2315 G1e 1st component symmetry directional WHIM index / weighted by Sanderson electronegativity
2316 G2e 2nd component symmetry directional WHIM index / weighted by Sanderson electronegativity
2317 G3e 3rd component symmetry directional WHIM index / weighted by Sanderson electronegativity
2318 E1e 1st component accessibility directional WHIM index / weighted by Sanderson electronegativity
2319 E2e 2nd component accessibility directional WHIM index / weighted by Sanderson electronegativity
2320 E3e 3rd component accessibility directional WHIM index / weighted by Sanderson electronegativity
2321 L1p 1st component size directional WHIM index / weighted by polarizability
2322 L2p 2nd component size directional WHIM index / weighted by polarizability
2323 L3p 3rd component size directional WHIM index / weighted by polarizability
2324 P1p 1st component shape directional WHIM index / weighted by polarizability
2325 P2p 2nd component shape directional WHIM index / weighted by polarizability
2326 G1p 1st component symmetry directional WHIM index / weighted by polarizability
2327 G2p 2nd component symmetry directional WHIM index / weighted by polarizability
2328 G3p 3rd component symmetry directional WHIM index / weighted by polarizability
2329 E1p 1st component accessibility directional WHIM index / weighted by polarizability
2330 E2p 2nd component accessibility directional WHIM index / weighted by polarizability
2331 E3p 3rd component accessibility directional WHIM index / weighted by polarizability
2332 L1i 1st component size directional WHIM index / weighted by ionization potential
2333 L2i 2nd component size directional WHIM index / weighted by ionization potential
2334 L3i 3rd component size directional WHIM index / weighted by ionization potential
2335 P1i 1st component shape directional WHIM index / weighted by ionization potential
2336 P2i 2nd component shape directional WHIM index / weighted by ionization potential
2337 G1i 1st component symmetry directional WHIM index / weighted by ionization potential
2338 G2i 2nd component symmetry directional WHIM index / weighted by ionization potential
2339 G3i 3rd component symmetry directional WHIM index / weighted by ionization potential
2340 E1i 1st component accessibility directional WHIM index / weighted by ionization potential
2341 E2i 2nd component accessibility directional WHIM index / weighted by ionization potential
2342 E3i 3rd component accessibility directional WHIM index / weighted by ionization potential
2343 L1s 1st component size directional WHIM index / weighted by I-state
2344 L2s 2nd component size directional WHIM index / weighted by I-state
2345 L3s 3rd component size directional WHIM index / weighted by I-state
2346 P1s 1st component shape directional WHIM index / weighted by I-state
2347 P2s 2nd component shape directional WHIM index / weighted by I-state
2348 G1s 1st component symmetry directional WHIM index / weighted by I-state
2349 G2s 2nd component symmetry directional WHIM index / weighted by I-state
2350 G3s 3rd component symmetry directional WHIM index / weighted by I-state
2351 E1s 1st component accessibility directional WHIM index / weighted by I-state
2352 E2s 2nd component accessibility directional WHIM index / weighted by I-state
2353 E3s 3rd component accessibility directional WHIM index / weighted by I-state
2354 Tu T total size index / unweighted
2355 Tm T total size index / weighted by mass
2356 Tv T total size index / weighted by van der Waals volume
2357 Te T total size index / weighted by Sanderson electronegativity
2358 Tp T total size index / weighted by polarizability
2359 Ti T total size index / weighted by ionization potential
2360 Ts T total size index / weighted by I-state
2361 Au A total size index / unweighted
2362 Am A total size index / weighted by mass
2363 Av A total size index / weighted by van der Waals volume
2364 Ae A total size index / weighted by Sanderson electronegativity
2365 Ap A total size index / weighted by polarizability
2366 Ai A total size index / weighted by ionization potential
2367 As A total size index / weighted by I-state
2368 Gu total symmetry index / unweighted
2369 Gm total symmetry index / weighted by mass
2370 Ku K global shape index / unweighted
2371 Km K global shape index / weighted by mass
2372 Kv K global shape index / weighted by van der Waals volume
2373 Ke K global shape index / weighted by Sanderson electronegativity
2374 Kp K global shape index / weighted by polarizability
2375 Ki K global shape index / weighted by ionization potential
2376 Ks K global shape index / weighted by I-state
2377 Du D total accessibility index / unweighted
2378 Dm D total accessibility index / weighted by mass
2379 Dv D total accessibility index / weighted by van der Waals volume
2380 De D total accessibility index / weighted by Sanderson electronegativity
2381 Dp D total accessibility index / weighted by polarizability
2382 Di D total accessibility index / weighted by ionization potential
2383 Ds D total accessibility index / weighted by I-state
2384 Vu V total size index / unweighted
2385 Vm V total size index / weighted by mass
2386 Vv V total size index / weighted by van der Waals volume
2387 Ve V total size index / weighted by Sanderson electronegativity
2388 Vp V total size index / weighted by polarizability
2389 Vi V total size index / weighted by ionization potential
2390 Vs V total size index / weighted by I-state

GETAWAY descriptors

No. Name Description
2391 ITH total information content on the leverage equality
2392 ISH standardized information content on the leverage equality
2393 HIC mean information content on the leverage magnitude
2394 HGM geometric mean on the leverage magnitude
2395 H0u H autocorrelation of lag 0 / unweighted
2396 H1u H autocorrelation of lag 1 / unweighted
2397 H2u H autocorrelation of lag 2 / unweighted
2398 H3u H autocorrelation of lag 3 / unweighted
2399 H4u H autocorrelation of lag 4 / unweighted
2400 H5u H autocorrelation of lag 5 / unweighted
2401 H6u H autocorrelation of lag 6 / unweighted
2402 H7u H autocorrelation of lag 7 / unweighted
2403 H8u H autocorrelation of lag 8 / unweighted
2404 HTu H total index / unweighted
2405 HATS0u leverage-weighted autocorrelation of lag 0 / unweighted
2406 HATS1u leverage-weighted autocorrelation of lag 1 / unweighted
2407 HATS2u leverage-weighted autocorrelation of lag 2 / unweighted
2408 HATS3u leverage-weighted autocorrelation of lag 3 / unweighted
2409 HATS4u leverage-weighted autocorrelation of lag 4 / unweighted
2410 HATS5u leverage-weighted autocorrelation of lag 5 / unweighted
2411 HATS6u leverage-weighted autocorrelation of lag 6 / unweighted
2412 HATS7u leverage-weighted autocorrelation of lag 7 / unweighted
2413 HATS8u leverage-weighted autocorrelation of lag 8 / unweighted
2414 HATSu leverage-weighted total index / unweighted
2415 H0m H autocorrelation of lag 0 / weighted by mass
2416 H1m H autocorrelation of lag 1 / weighted by mass
2417 H2m H autocorrelation of lag 2 / weighted by mass
2418 H3m H autocorrelation of lag 3 / weighted by mass
2419 H4m H autocorrelation of lag 4 / weighted by mass
2420 H5m H autocorrelation of lag 5 / weighted by mass
2421 H6m H autocorrelation of lag 6 / weighted by mass
2422 H7m H autocorrelation of lag 7 / weighted by mass
2423 H8m H autocorrelation of lag 8 / weighted by mass
2424 HTm H total index / weighted by mass
2425 HATS0m leverage-weighted autocorrelation of lag 0 / weighted by mass
2426 HATS1m leverage-weighted autocorrelation of lag 1 / weighted by mass
2427 HATS2m leverage-weighted autocorrelation of lag 2 / weighted by mass
2428 HATS3m leverage-weighted autocorrelation of lag 3 / weighted by mass
2429 HATS4m leverage-weighted autocorrelation of lag 4 / weighted by mass
2430 HATS5m leverage-weighted autocorrelation of lag 5 / weighted by mass
2431 HATS6m leverage-weighted autocorrelation of lag 6 / weighted by mass
2432 HATS7m leverage-weighted autocorrelation of lag 7 / weighted by mass
2433 HATS8m leverage-weighted autocorrelation of lag 8 / weighted by mass
2434 HATSm leverage-weighted total index / weighted by mass
2435 H0v H autocorrelation of lag 0 / weighted by van der Waals volume
2436 H1v H autocorrelation of lag 1 / weighted by van der Waals volume
2437 H2v H autocorrelation of lag 2 / weighted by van der Waals volume
2438 H3v H autocorrelation of lag 3 / weighted by van der Waals volume
2439 H4v H autocorrelation of lag 4 / weighted by van der Waals volume
2440 H5v H autocorrelation of lag 5 / weighted by van der Waals volume
2441 H6v H autocorrelation of lag 6 / weighted by van der Waals volume
2442 H7v H autocorrelation of lag 7 / weighted by van der Waals volume
2443 H8v H autocorrelation of lag 8 / weighted by van der Waals volume
2444 HTv H total index / weighted by van der Waals volume
2445 HATS0v leverage-weighted autocorrelation of lag 0 / weighted by van der Waals volume
2446 HATS1v leverage-weighted autocorrelation of lag 1 / weighted by van der Waals volume
2447 HATS2v leverage-weighted autocorrelation of lag 2 / weighted by van der Waals volume
2448 HATS3v leverage-weighted autocorrelation of lag 3 / weighted by van der Waals volume
2449 HATS4v leverage-weighted autocorrelation of lag 4 / weighted by van der Waals volume
2450 HATS5v leverage-weighted autocorrelation of lag 5 / weighted by van der Waals volume
2451 HATS6v leverage-weighted autocorrelation of lag 6 / weighted by van der Waals volume
2452 HATS7v leverage-weighted autocorrelation of lag 7 / weighted by van der Waals volume
2453 HATS8v leverage-weighted autocorrelation of lag 8 / weighted by van der Waals volume
2454 HATSv leverage-weighted total index / weighted by van der Waals volume
2455 H0e H autocorrelation of lag 0 / weighted by Sanderson electronegativity
2456 H1e H autocorrelation of lag 1 / weighted by Sanderson electronegativity
2457 H2e H autocorrelation of lag 2 / weighted by Sanderson electronegativity
2458 H3e H autocorrelation of lag 3 / weighted by Sanderson electronegativity
2459 H4e H autocorrelation of lag 4 / weighted by Sanderson electronegativity
2460 H5e H autocorrelation of lag 5 / weighted by Sanderson electronegativity
2461 H6e H autocorrelation of lag 6 / weighted by Sanderson electronegativity
2462 H7e H autocorrelation of lag 7 / weighted by Sanderson electronegativity
2463 H8e H autocorrelation of lag 8 / weighted by Sanderson electronegativity
2464 HTe H total index / weighted by Sanderson electronegativity
2465 HATS0e leverage-weighted autocorrelation of lag 0 / weighted by Sanderson electronegativity
2466 HATS1e leverage-weighted autocorrelation of lag 1 / weighted by Sanderson electronegativity
2467 HATS2e leverage-weighted autocorrelation of lag 2 / weighted by Sanderson electronegativity
2468 HATS3e leverage-weighted autocorrelation of lag 3 / weighted by Sanderson electronegativity
2469 HATS4e leverage-weighted autocorrelation of lag 4 / weighted by Sanderson electronegativity
2470 HATS5e leverage-weighted autocorrelation of lag 5 / weighted by Sanderson electronegativity
2471 HATS6e leverage-weighted autocorrelation of lag 6 / weighted by Sanderson electronegativity
2472 HATS7e leverage-weighted autocorrelation of lag 7 / weighted by Sanderson electronegativity
2473 HATS8e leverage-weighted autocorrelation of lag 8 / weighted by Sanderson electronegativity
2474 HATSe leverage-weighted total index / weighted by Sanderson electronegativity
2475 H0p H autocorrelation of lag 0 / weighted by polarizability
2476 H1p H autocorrelation of lag 1 / weighted by polarizability
2477 H2p H autocorrelation of lag 2 / weighted by polarizability
2478 H3p H autocorrelation of lag 3 / weighted by polarizability
2479 H4p H autocorrelation of lag 4 / weighted by polarizability
2480 H5p H autocorrelation of lag 5 / weighted by polarizability
2481 H6p H autocorrelation of lag 6 / weighted by polarizability
2482 H7p H autocorrelation of lag 7 / weighted by polarizability
2483 H8p H autocorrelation of lag 8 / weighted by polarizability
2484 HTp H total index / weighted by polarizability
2485 HATS0p leverage-weighted autocorrelation of lag 0 / weighted by polarizability
2486 HATS1p leverage-weighted autocorrelation of lag 1 / weighted by polarizability
2487 HATS2p leverage-weighted autocorrelation of lag 2 / weighted by polarizability
2488 HATS3p leverage-weighted autocorrelation of lag 3 / weighted by polarizability
2489 HATS4p leverage-weighted autocorrelation of lag 4 / weighted by polarizability
2490 HATS5p leverage-weighted autocorrelation of lag 5 / weighted by polarizability
2491 HATS6p leverage-weighted autocorrelation of lag 6 / weighted by polarizability
2492 HATS7p leverage-weighted autocorrelation of lag 7 / weighted by polarizability
2493 HATS8p leverage-weighted autocorrelation of lag 8 / weighted by polarizability
2494 HATSp leverage-weighted total index / weighted by polarizability
2495 H0i H autocorrelation of lag 0 / weighted by ionization potential
2496 H1i H autocorrelation of lag 1 / weighted by ionization potential
2497 H2i H autocorrelation of lag 2 / weighted by ionization potential
2498 H3i H autocorrelation of lag 3 / weighted by ionization potential
2499 H4i H autocorrelation of lag 4 / weighted by ionization potential
2500 H5i H autocorrelation of lag 5 / weighted by ionization potential
2501 H6i H autocorrelation of lag 6 / weighted by ionization potential
2502 H7i H autocorrelation of lag 7 / weighted by ionization potential
2503 H8i H autocorrelation of lag 8 / weighted by ionization potential
2504 HTi H total index / weighted by ionization potential
2505 HATS0i leverage-weighted autocorrelation of lag 0 / weighted by ionization potential
2506 HATS1i leverage-weighted autocorrelation of lag 1 / weighted by ionization potential
2507 HATS2i leverage-weighted autocorrelation of lag 2 / weighted by ionization potential
2508 HATS3i leverage-weighted autocorrelation of lag 3 / weighted by ionization potential
2509 HATS4i leverage-weighted autocorrelation of lag 4 / weighted by ionization potential
2510 HATS5i leverage-weighted autocorrelation of lag 5 / weighted by ionization potential
2511 HATS6i leverage-weighted autocorrelation of lag 6 / weighted by ionization potential
2512 HATS7i leverage-weighted autocorrelation of lag 7 / weighted by ionization potential
2513 HATS8i leverage-weighted autocorrelation of lag 8 / weighted by ionization potential
2514 HATSi leverage-weighted total index / weighted by ionization potential
2515 H0s H autocorrelation of lag 0 / weighted by I-state
2516 H1s H autocorrelation of lag 1 / weighted by I-state
2517 H2s H autocorrelation of lag 2 / weighted by I-state
2518 H3s H autocorrelation of lag 3 / weighted by I-state
2519 H4s H autocorrelation of lag 4 / weighted by I-state
2520 H5s H autocorrelation of lag 5 / weighted by I-state
2521 H6s H autocorrelation of lag 6 / weighted by I-state
2522 H7s H autocorrelation of lag 7 / weighted by I-state
2523 H8s H autocorrelation of lag 8 / weighted by I-state
2524 HTs H total index / weighted by I-state
2525 HATS0s leverage-weighted autocorrelation of lag 0 / weighted by I-state
2526 HATS1s leverage-weighted autocorrelation of lag 1 / weighted by I-state
2527 HATS2s leverage-weighted autocorrelation of lag 2 / weighted by I-state
2528 HATS3s leverage-weighted autocorrelation of lag 3 / weighted by I-state
2529 HATS4s leverage-weighted autocorrelation of lag 4 / weighted by I-state
2530 HATS5s leverage-weighted autocorrelation of lag 5 / weighted by I-state
2531 HATS6s leverage-weighted autocorrelation of lag 6 / weighted by I-state
2532 HATS7s leverage-weighted autocorrelation of lag 7 / weighted by I-state
2533 HATS8s leverage-weighted autocorrelation of lag 8 / weighted by I-state
2534 HATSs leverage-weighted total index / weighted by I-state
2535 RCON Randic-type R matrix connectivity
2536 RARS R matrix average row sum
2537 REIG first eigenvalue of the R matrix
2538 R1u R autocorrelation of lag 1 / unweighted
2539 R2u R autocorrelation of lag 2 / unweighted
2540 R3u R autocorrelation of lag 3 / unweighted
2541 R4u R autocorrelation of lag 4 / unweighted
2542 R5u R autocorrelation of lag 5 / unweighted
2543 R6u R autocorrelation of lag 6 / unweighted
2544 R7u R autocorrelation of lag 7 / unweighted
2545 R8u R autocorrelation of lag 8 / unweighted
2546 RTu R total index / unweighted
2547 R1u+ R maximal autocorrelation of lag 1 / unweighted
2548 R2u+ R maximal autocorrelation of lag 2 / unweighted
2549 R3u+ R maximal autocorrelation of lag 3 / unweighted
2550 R4u+ R maximal autocorrelation of lag 4 / unweighted
2551 R5u+ R maximal autocorrelation of lag 5 / unweighted
2552 R6u+ R maximal autocorrelation of lag 6 / unweighted
2553 R7u+ R maximal autocorrelation of lag 7 / unweighted
2554 R8u+ R maximal autocorrelation of lag 8 / unweighted
2555 RTu+ R maximal index / unweighted
2556 R1m R autocorrelation of lag 1 / weighted by mass
2557 R2m R autocorrelation of lag 2 / weighted by mass
2558 R3m R autocorrelation of lag 3 / weighted by mass
2559 R4m R autocorrelation of lag 4 / weighted by mass
2560 R5m R autocorrelation of lag 5 / weighted by mass
2561 R6m R autocorrelation of lag 6 / weighted by mass
2562 R7m R autocorrelation of lag 7 / weighted by mass
2563 R8m R autocorrelation of lag 8 / weighted by mass
2564 RTm R total index / weighted by mass
2565 R1m+ R maximal autocorrelation of lag 1 / weighted by mass
2566 R2m+ R maximal autocorrelation of lag 2 / weighted by mass
2567 R3m+ R maximal autocorrelation of lag 3 / weighted by mass
2568 R4m+ R maximal autocorrelation of lag 4 / weighted by mass
2569 R5m+ R maximal autocorrelation of lag 5 / weighted by mass
2570 R6m+ R maximal autocorrelation of lag 6 / weighted by mass
2571 R7m+ R maximal autocorrelation of lag 7 / weighted by mass
2572 R8m+ R maximal autocorrelation of lag 8 / weighted by mass
2573 RTm+ R maximal index / weighted by mass
2574 R1v R autocorrelation of lag 1 / weighted by van der Waals volume
2575 R2v R autocorrelation of lag 2 / weighted by van der Waals volume
2576 R3v R autocorrelation of lag 3 / weighted by van der Waals volume
2577 R4v R autocorrelation of lag 4 / weighted by van der Waals volume
2578 R5v R autocorrelation of lag 5 / weighted by van der Waals volume
2579 R6v R autocorrelation of lag 6 / weighted by van der Waals volume
2580 R7v R autocorrelation of lag 7 / weighted by van der Waals volume
2581 R8v R autocorrelation of lag 8 / weighted by van der Waals volume
2582 RTv R total index / weighted by van der Waals volume
2583 R1v+ R maximal autocorrelation of lag 1 / weighted by van der Waals volume
2584 R2v+ R maximal autocorrelation of lag 2 / weighted by van der Waals volume
2585 R3v+ R maximal autocorrelation of lag 3 / weighted by van der Waals volume
2586 R4v+ R maximal autocorrelation of lag 4 / weighted by van der Waals volume
2587 R5v+ R maximal autocorrelation of lag 5 / weighted by van der Waals volume
2588 R6v+ R maximal autocorrelation of lag 6 / weighted by van der Waals volume
2589 R7v+ R maximal autocorrelation of lag 7 / weighted by van der Waals volume
2590 R8v+ R maximal autocorrelation of lag 8 / weighted by van der Waals volume
2591 RTv+ R maximal index / weighted by van der Waals volume
2592 R1e R autocorrelation of lag 1 / weighted by Sanderson electronegativity
2593 R2e R autocorrelation of lag 2 / weighted by Sanderson electronegativity
2594 R3e R autocorrelation of lag 3 / weighted by Sanderson electronegativity
2595 R4e R autocorrelation of lag 4 / weighted by Sanderson electronegativity
2596 R5e R autocorrelation of lag 5 / weighted by Sanderson electronegativity
2597 R6e R autocorrelation of lag 6 / weighted by Sanderson electronegativity
2598 R7e R autocorrelation of lag 7 / weighted by Sanderson electronegativity
2599 R8e R autocorrelation of lag 8 / weighted by Sanderson electronegativity
2600 RTe R total index / weighted by Sanderson electronegativity
2601 R1e+ R maximal autocorrelation of lag 1 / weighted by Sanderson electronegativity
2602 R2e+ R maximal autocorrelation of lag 2 / weighted by Sanderson electronegativity
2603 R3e+ R maximal autocorrelation of lag 3 / weighted by Sanderson electronegativity
2604 R4e+ R maximal autocorrelation of lag 4 / weighted by Sanderson electronegativity
2605 R5e+ R maximal autocorrelation of lag 5 / weighted by Sanderson electronegativity
2606 R6e+ R maximal autocorrelation of lag 6 / weighted by Sanderson electronegativity
2607 R7e+ R maximal autocorrelation of lag 7 / weighted by Sanderson electronegativity
2608 R8e+ R maximal autocorrelation of lag 8 / weighted by Sanderson electronegativity
2609 RTe+ R maximal index / weighted by Sanderson electronegativity
2610 R1p R autocorrelation of lag 1 / weighted by polarizability
2611 R2p R autocorrelation of lag 2 / weighted by polarizability
2612 R3p R autocorrelation of lag 3 / weighted by polarizability
2613 R4p R autocorrelation of lag 4 / weighted by polarizability
2614 R5p R autocorrelation of lag 5 / weighted by polarizability
2615 R6p R autocorrelation of lag 6 / weighted by polarizability
2616 R7p R autocorrelation of lag 7 / weighted by polarizability
2617 R8p R autocorrelation of lag 8 / weighted by polarizability
2618 RTp R total index / weighted by polarizability
2619 R1p+ R maximal autocorrelation of lag 1 / weighted by polarizability
2620 R2p+ R maximal autocorrelation of lag 2 / weighted by polarizability
2621 R3p+ R maximal autocorrelation of lag 3 / weighted by polarizability
2622 R4p+ R maximal autocorrelation of lag 4 / weighted by polarizability
2623 R5p+ R maximal autocorrelation of lag 5 / weighted by polarizability
2624 R6p+ R maximal autocorrelation of lag 6 / weighted by polarizability
2625 R7p+ R maximal autocorrelation of lag 7 / weighted by polarizability
2626 R8p+ R maximal autocorrelation of lag 8 / weighted by polarizability
2627 RTp+ R maximal index / weighted by polarizability
2628 R1i R autocorrelation of lag 1 / weighted by ionization potential
2629 R2i R autocorrelation of lag 2 / weighted by ionization potential
2630 R3i R autocorrelation of lag 3 / weighted by ionization potential
2631 R4i R autocorrelation of lag 4 / weighted by ionization potential
2632 R5i R autocorrelation of lag 5 / weighted by ionization potential
2633 R6i R autocorrelation of lag 6 / weighted by ionization potential
2634 R7i R autocorrelation of lag 7 / weighted by ionization potential
2635 R8i R autocorrelation of lag 8 / weighted by ionization potential
2636 RTi R total index / weighted by ionization potential
2637 R1i+ R maximal autocorrelation of lag 1 / weighted by ionization potential
2638 R2i+ R maximal autocorrelation of lag 2 / weighted by ionization potential
2639 R3i+ R maximal autocorrelation of lag 3 / weighted by ionization potential
2640 R4i+ R maximal autocorrelation of lag 4 / weighted by ionization potential
2641 R5i+ R maximal autocorrelation of lag 5 / weighted by ionization potential
2642 R6i+ R maximal autocorrelation of lag 6 / weighted by ionization potential
2643 R7i+ R maximal autocorrelation of lag 7 / weighted by ionization potential
2644 R8i+ R maximal autocorrelation of lag 8 / weighted by ionization potential
2645 RTi+ R maximal index / weighted by ionization potential
2646 R1s R autocorrelation of lag 1 / weighted by I-state
2647 R2s R autocorrelation of lag 2 / weighted by I-state
2648 R3s R autocorrelation of lag 3 / weighted by I-state
2649 R4s R autocorrelation of lag 4 / weighted by I-state
2650 R5s R autocorrelation of lag 5 / weighted by I-state
2651 R6s R autocorrelation of lag 6 / weighted by I-state
2652 R7s R autocorrelation of lag 7 / weighted by I-state
2653 R8s R autocorrelation of lag 8 / weighted by I-state
2654 RTs R total index / weighted by I-state
2655 R1s+ R maximal autocorrelation of lag 1 / weighted by I-state
2656 R2s+ R maximal autocorrelation of lag 2 / weighted by I-state
2657 R3s+ R maximal autocorrelation of lag 3 / weighted by I-state
2658 R4s+ R maximal autocorrelation of lag 4 / weighted by I-state
2659 R5s+ R maximal autocorrelation of lag 5 / weighted by I-state
2660 R6s+ R maximal autocorrelation of lag 6 / weighted by I-state
2661 R7s+ R maximal autocorrelation of lag 7 / weighted by I-state
2662 R8s+ R maximal autocorrelation of lag 8 / weighted by I-state
2663 RTs+ R maximal index / weighted by I-state

Randic molecular profiles

No. Name Description
2664 DP01 molecular profile no. 1
2665 DP02 molecular profile no. 2
2666 DP03 molecular profile no. 3
2667 DP04 molecular profile no. 4
2668 DP05 molecular profile no. 5
2669 DP06 molecular profile no. 6
2670 DP07 molecular profile no. 7
2671 DP08 molecular profile no. 8
2672 DP09 molecular profile no. 9
2673 DP10 molecular profile no. 10
2674 DP11 molecular profile no. 11
2675 DP12 molecular profile no. 12
2676 DP13 molecular profile no. 13
2677 DP14 molecular profile no. 14
2678 DP15 molecular profile no. 15
2679 DP16 molecular profile no. 16
2680 DP17 molecular profile no. 17
2681 DP18 molecular profile no. 18
2682 DP19 molecular profile no. 19
2683 DP20 molecular profile no. 20
2684 SP01 shape profile no. 1
2685 SP02 shape profile no. 2
2686 SP03 shape profile no. 3
2687 SP04 shape profile no. 4
2688 SP05 shape profile no. 5
2689 SP06 shape profile no. 6
2690 SP07 shape profile no. 7
2691 SP08 shape profile no. 8
2692 SP09 shape profile no. 9
2693 SP10 shape profile no. 10
2694 SP11 shape profile no. 11
2695 SP12 shape profile no. 12
2696 SP13 shape profile no. 13
2697 SP14 shape profile no. 14
2698 SP15 shape profile no. 15
2699 SP16 shape profile no. 16
2700 SP17 shape profile no. 17
2701 SP18 shape profile no. 18
2702 SP19 shape profile no. 19
2703 SP20 shape profile no. 20
2704 SHP2 average shape profile index of order 2

Functional group counts

No. Name Description
2705 nCp number of terminal primary C(sp3)
2706 nCs number of total secondary C(sp3)
2707 nCt number of total tertiary C(sp3)
2708 nCq number of total quaternary C(sp3)
2709 nCrs number of ring secondary C(sp3)
2710 nCrt number of ring tertiary C(sp3)
2711 nCrq number of ring quaternary C(sp3)
2712 nCar number of aromatic C(sp2)
2713 nCbH number of unsubstituted benzene C(sp2)
2714 nCb- number of substituted benzene C(sp2)
2715 nCconj number of non-aromatic conjugated C(sp2)
2716 nR=Cp number of terminal primary C(sp2)
2717 nR=Cs number of aliphatic secondary C(sp2)
2718 nR=Ct number of aliphatic tertiary C(sp2)
2719 n=C= number of allenes groups
2720 nR#CH/X number of terminal C(sp)
2721 nR#C- number of non-terminal C(sp)
2722 nROCN number of cyanates (aliphatic)
2723 nArOCN number of cyanates (aromatic)
2724 nRNCO number of isocyanates (aliphatic)
2725 nArNCO number of isocyanates (aromatic)
2726 nRSCN number of thiocyanates (aliphatic)
2727 nArSCN number of thiocyanates (aromatic)
2728 nRNCS number of isothiocyanates (aliphatic)
2729 nArNCS number of isothiocyanates (aromatic)
2730 nRCOOH number of carboxylic acids (aliphatic)
2731 nArCOOH number of carboxylic acids (aromatic)
2732 nRCOOR number of esters (aliphatic)
2733 nArCOOR number of esters (aromatic)
2734 nRCONH2 number of primary amides (aliphatic)
2735 nArCONH2 number of primary amides (aromatic)
2736 nRCONHR number of secondary amides (aliphatic)
2737 nArCONHR number of secondary amides (aromatic)
2738 nRCONR2 number of tertiary amides (aliphatic)
2739 nArCONR2 number of tertiary amides (aromatic)
2740 nROCON number of (thio-) carbamates (aliphatic)
2741 nArOCON number of (thio-) carbamates (aromatic)
2742 nRCOX number of acyl halogenides (aliphatic)
2743 nArCOX number of acyl halogenides (aromatic)
2744 nRCSOH number of thioacids (aliphatic)
2745 nArCSOH number of thioacids (aromatic)
2746 nRCSSH number of dithioacids (aliphatic)
2747 nArCSSH number of dithioacids (aromatic)
2748 nRCOSR number of thioesters (aliphatic)
2749 nArCOSR number of thioesters (aromatic)
2750 nRCSSR number of dithioesters (aliphatic)
2751 nArCSSR number of dithioesters (aromatic)
2752 nRCHO number of aldehydes (aliphatic)
2753 nArCHO number of aldehydes (aromatic)
2754 nRCO number of ketones (aliphatic)
2755 nArCO number of ketones (aromatic)
2756 nCONN number of urea (-thio) derivatives
2757 nC=O(O)2 number of carbonate (-thio) derivatives
2758 nN=C-N< number of amidine derivatives
2759 nC(=N)N2 number of guanidine derivatives
2760 nRC=N number of imines (aliphatic)
2761 nArC=N number of imines (aromatic)
2762 nRCNO number of oximes (aliphatic)
2763 nArCNO number of oximes (aromatic)
2764 nRNH2 number of primary amines (aliphatic)
2765 nArNH2 number of primary amines (aromatic)
2766 nRNHR number of secondary amines (aliphatic)
2767 nArNHR number of secondary amines (aromatic)
2768 nRNR2 number of tertiary amines (aliphatic)
2769 nArNR2 number of tertiary amines (aromatic)
2770 nN-N number of N hydrazines
2771 nN=N number of N azo-derivatives
2772 nRCN number of nitriles (aliphatic)
2773 nArCN number of nitriles (aromatic)
2774 nN+ number of positively charged N
2775 nNq number of quaternary N
2776 nRNHO number of hydroxylamines (aliphatic)
2777 nArNHO number of hydroxylamines (aromatic)
2778 nRNNOx number of N-nitroso groups (aliphatic)
2779 nArNNOx number of N-nitroso groups (aromatic)
2780 nRNO number of nitroso groups (aliphatic)
2781 nArNO number of nitroso groups (aromatic)
2782 nRNO2 number of nitro groups (aliphatic)
2783 nArNO2 number of nitro groups (aromatic)
2784 nN(CO)2 number of imides (-thio)
2785 nC=N-N< number of hydrazones
2786 nROH number of hydroxyl groups
2787 nArOH number of aromatic hydroxyls
2788 nOHp number of primary alcohols
2789 nOHs number of secondary alcohols
2790 nOHt number of tertiary alcohols
2791 nROR number of ethers (aliphatic)
2792 nArOR number of ethers (aromatic)
2793 nROX number of hypohalogenides (aliphatic)
2794 nArOX number of hypohalogenides (aromatic)
2795 nO(C=O)2 number of anhydrides (-thio)
2796 nH2O number of water molecules
2797 nSH number of thiols
2798 nC=S number of thioketones
2799 nRSR number of sulfides
2800 nRSSR number of disulfides
2801 nSO number of sulfoxides
2802 nS(=O)2 number of sulfones
2803 nSOH number of sulfenic (thio-) acids
2804 nSOOH number of sulfinic (thio-/dithio-) acids
2805 nSO2OH number of sulfonic (thio-/dithio-) acids
2806 nSO3OH number of sulfuric (thio-/dithio-) acids
2807 nSO2 number of sulfites (thio-/dithio-)
2808 nSO3 number of sulfonates (thio-/dithio-)
2809 nSO4 number of sulfates (thio-/dithio-)
2810 nSO2N number of sulfonamides (thio-/dithio-)
2811 nPO3 number of phosphites/thiophosphites
2812 nPO4 number of phosphates/thiophosphates
2813 nPR3 number of phosphanes
2814 nP(=O)O2R number of phosphonates (thio-)
2815 nP(=O)R3/nPR5 number of phosphoranes (thio-)
2816 nCH2RX number of CH2RX
2817 nCHR2X number of CHR2X
2818 nCR3X number of CR3X
2819 nR=CHX number of R=CHX
2820 nR=CRX number of R=CRX
2821 nR#CX number of R#CX
2822 nCHRX2 number of CHRX2
2823 nCR2X2 number of CR2X2
2824 nR=CX2 number of R=CX2
2825 nCRX3 number of CRX3
2826 nArX number of X on aromatic ring
2827 nCXr number of X on ring C(sp3)
2828 nCXr= number of X on ring C(sp2)
2829 nCconjX number of X on exo-conjugated C
2830 nAziridines number of Aziridines
2831 nOxiranes number of Oxiranes
2832 nThiranes number of Thiranes
2833 nAzetidines number of Azetidines
2834 nOxetanes number of Oxetanes
2835 nThioethanes number of Thioethanes
2836 nBeta-Lactams number of Beta-Lactams
2837 nPyrrolidines number of Pyrrolidines
2838 nOxolanes number of Oxolanes
2839 ntH-Thiophenes number of tetrahydro-thiophenes
2840 nPyrroles number of Pyrroles
2841 nPyrazoles number of Pyrazoles
2842 nImidazoles number of Imidazoles
2843 nFuranes number of Furanes
2844 nThiophenes number of Thiophenes
2845 nOxazoles number of Oxazoles
2846 nIsoxazoles number of Isoxazoles
2847 nThiazoles number of Thiazoles
2848 nIsothiazoles number of Isothiazoles
2849 nTriazoles number of Triazoles
2850 nPyridines number of Pyridines
2851 nPyridazines number of Pyridazines
2852 nPyrimidines number of Pyrimidines
2853 nPyrazines number of Pyrazines
2854 n135-Triazines number of 1-3-5-Triazines
2855 n124-Triazines number of 1-2-4-Triazines
2856 nHDon number of donor atoms for H-bonds (N and O)
2857 nHAcc number of acceptor atoms for H-bonds (N,O,F)
2858 nHBonds number of intramolecular H-bonds (with N,O,F)

Atom-centred fragments

No. Name Description
2859 C-001 CH3R, CH4
2860 C-002 CH2R2
2861 C-003 CHR3
2862 C-004 CR4
2863 C-005 CH3X
2864 C-006 CH2RX
2865 C-007 CH2X2
2866 C-008 CHR2X
2867 C-009 CHRX2
2868 C-010 CHX3
2869 C-011 CR3X
2870 C-012 CR2X2
2871 C-013 CRX3
2872 C-014 CX4
2873 C-015 =CH2
2874 C-016 =CHR
2875 C-017 =CR2
2876 C-018 =CHX
2877 C-019 =CRX
2878 C-020 =CX2
2879 C-021 ≡CH
2880 C-022 ≡CR, R=C=R
2881 C-023 ≡CX
2882 C-024 R:CH:R
2883 C-025 R:CR:R
2884 C-026 R:CX:R
2885 C-027 R:CH:X
2886 C-028 R:CR:X
2887 C-029 R:CX:X
2888 C-030 X:CH:X
2889 C-031 X:CR:X
2890 C-032 X:CX:X
2891 C-033 R:CH•••X
2892 C-034 R:CR•••X
2893 C-035 R:CX•••X
2894 C-036 Al-CH=X
2895 C-037 Ar-CH=X
2896 C-038 Al-C(=X)-Al
2897 C-039 Ar-C(=X)-R
2898 C-040 R-C(=X)-X, R-C≡X, X=C=X
2899 C-041 X-C(=X)-X
2900 C-042 X:CH•••X
2901 C-043 X:CR•••X
2902 C-044 X:CX•••X
2903 H-046 H attached to C0sp3 no X attached to next C
2904 H-047 H attached to C1sp3, C0sp2
2905 H-048 H attached to C2sp3, C1sp2, C0sp
2906 H-049 H attached to C3sp3, C2-3sp2, C3sp
2907 H-050 H attached to heteroatom
2908 H-051 H attached to α-C
2909 H-052 H attached to C0sp3 with 1X attached to next C
2910 H-053 H attached to C0sp3 with 2X attached to next C
2911 H-054 H attached to C0sp3 with 3X attached to next C
2912 H-055 H attached to C0sp3 with 4X attached to next C
2913 O-056 alcohol
2914 O-057 phenol, enol, carboxyl OH
2915 O-058 =O
2916 O-059 Al-O-Al
2917 O-060 Al-O-Ar, Ar-O-Ar, R•••O•••R, R-O-C=X
2918 O-061 -O (as in nitro, N-oxide)
2919 O-062 O (negatively charged)
2920 O-063 R-O-O-R
2921 Se-064 Any-Se-Any
2922 Se-065 =Se
2923 N-066 Al-NH2
2924 N-067 Al2-NH
2925 N-068 Al3-N
2926 N-069 Ar-NH2, X-NH2
2927 N-070 Ar-NH-Al
2928 N-071 Ar-NAl2
2929 N-072 RCO-N<, >N-X=X
2930 N-073 Ar2NH, Ar3N, Ar2N-Al, R•••N•••R (pyrrole-type structure)
2931 N-074 R≡N, R=N-
2932 N-075 R:N:R, R:N:X (pyridine-type structure)
2933 N-076 Ar-NO2, R:N(:R):O (pyridine N-oxide type structure), RO-NO
2934 N-077 Al-NO2
2935 N-078 Ar-N=X, X-N=X
2936 N-079 N+ (positively charged)
2937 F-081 F attached to C1sp3
2938 F-082 F attached to C22sp3
2939 F-083 F attached to C3sp3
2940 F-084 F attached to C1sp2
2941 F-085 F attached to C2-4sp2, C1sp, C4sp3, X
2942 Cl-086 Cl attached to C1sp3
2943 Cl-087 Cl attached to C2sp3
2944 Cl-088 Cl attached to C3sp3
2945 Cl-089 Cl attached to C1sp2
2946 Cl-090 Cl attached to C2-4sp2, C1sp, C4sp3, X
2947 Br-091 Br attached to C1sp3
2948 Br-092 Br attached to C2sp3
2949 Br-093 Br attached to C3sp3
2950 Br-094 Br attached to C1sp2
2951 Br-095 Br attached to C2-4sp2, C1sp, C4sp3, X
2952 I-096 I attached to C1sp3
2953 I-097 I attached to C2sp3
2954 I-098 I attached to C3sp3
2955 I-099 I attached to C1sp2
2956 I-100 I attached to C2-4sp2, C1sp, C4sp3, X
2957 F-101 fluoride ion
2958 Cl-102 chloride ion
2959 Br-103 bromide ion
2960 I-104 iodide ion
2961 S-106 R-SH
2962 S-107 R2S, RS-SR
2963 S-108 R=S
2964 S-109 R-SO-R
2965 S-110 R-SO2-R
2966 Si-111 >Si<
2967 B-112 >B- as in boranes
2968 P-115 P ylids
2969 P-116 R3-P=X
2970 P-117 X3-P=X (phosphate)
2971 P-118 PX3 (phosphite)
2972 P-119 PR3 (phosphine)
2973 P-120 C-P(X)2=X (phosphonate)

Atom-type E-state indices

No. Name Description
2974 SsCH3 Sum of sCH3 E-states
2975 SdCH2 Sum of dCH2 E-states
2976 SssCH2 Sum of ssCH2 E-states
2977 StCH Sum of tCH E-states
2978 SdsCH Sum of dsCH E-states
2979 SaaCH Sum of aaCH E-states
2980 SsssCH Sum of sssCH E-states
2981 SddC Sum of ddC E-states
2982 StsC Sum of tsC E-states
2983 SdssC Sum of dssC E-states
2984 SaasC Sum of aasC E-states
2985 SaaaC Sum of aaaC E-states
2986 SssssC Sum of ssssC E-states
2987 SsNH2 Sum of sNH2 E-states
2988 SssNH Sum of ssNH E-states
2989 SdNH Sum of dNH E-states
2990 SsssN Sum of sssN E-states
2991 SdsN Sum of dsN E-states
2992 SaaN Sum of aaN E-states
2993 StN Sum of tN E-states
2994 SsNH3+ Sum of sNH3+ E-states
2995 SssNH2+ Sum of ssNH2+ E-states
2996 SdNH2+ Sum of dNH2+ E-states
2997 SsssNH+ Sum of sssNH+ E-states
2998 SssssN+ Sum of ssssN+ E-states
2999 SddsN Sum of ddsN E-states
3000 SaadN Sum of aadN E-states
3001 SaasN Sum of aasN E-states
3002 SaaNH Sum of aaNH E-states
3003 SsOH Sum of sOH E-states
3004 SdO Sum of dO E-states
3005 SssO Sum of ssO E-states
3006 SaaO Sum of aaO E-states
3007 SsPH2 Sum of sPH2 E-states
3008 SssPH Sum of ssPH E-states
3009 SsssP Sum of sssP E-states
3010 SdsssP Sum of dsssP E-states
3011 SddsP Sum of ddsP E-states
3012 SsssssP Sum of sssssP E-states
3013 SsSH Sum of sSH E-states
3014 SdS Sum of dS E-states
3015 SssS Sum of ssS E-states
3016 SaaS Sum of aaS E-states
3017 SdssS Sum of dssS E-states
3018 SddssS Sum of ddssS E-states
3019 SssssssS Sum of ssssssS E-states
3020 SsF Sum of sF E-states
3021 SsCl Sum of sCl E-states
3022 SsBr Sum of sBr E-states
3023 SsI Sum of sI E-states
3024 SsLi Sum of sLi E-states
3025 SssBe Sum of ssBe E-states
3026 SssssBe- Sum of ssssBe- E-states
3027 SsBH2 Sum of sBH2 E-states
3028 SssBH Sum of ssBH E-states
3029 SsssB Sum of sssB E-states
3030 SssssB- Sum of ssssB- E-states
3031 SsGeH3 Sum of sGeH3 E-states
3032 SssGeH2 Sum of ssGeH2 E-states
3033 SsssGeH Sum of sssGeH E-states
3034 SssssGe Sum of ssssGe E-states
3035 SsAsH2 Sum of sAsH2 E-states
3036 SssAsH Sum of ssAsH E-states
3037 SsssAs Sum of sssAs E-states
3038 SsssssAs Sum of sssssAs E-states
3039 SdsssAs Sum of dsssAs E-states
3040 SddsAs Sum of ddsAs E-states
3041 SsSeH Sum of sSeH E-states
3042 SdSe Sum of dSe E-states
3043 SssSe Sum of ssSe E-states
3044 SaaSe Sum of aaSe E-states
3045 SdssSe Sum of dssSe E-states
3046 SssssssSe Sum of ssssssSe E-states
3047 SddssSe Sum of ddssSe E-states
3048 SsSnH3 Sum of sSnH3 E-states
3049 SssSnH2 Sum of ssSnH2 E-states
3050 SsssSnH Sum of sssSnH E-states
3051 SssssSn Sum of ssssSn E-states
3052 SsPbH3 Sum of sPbH3 E-states
3053 SssPbH2 Sum of ssPbH2 E-states
3054 SsssPbH Sum of sssPbH E-states
3055 SssssPb Sum of ssssPb E-states
3056 SsSiH3 Sum of sSiH3 E-states
3057 SssSiH2 Sum of ssSiH2 E-states
3058 SsssSiH Sum of sssSiH E-states
3059 SssssSi Sum of ssssSi E-states
3060 NsCH3 Number of atoms of type sCH3
3061 NdCH2 Number of atoms of type dCH2
3062 NssCH2 Number of atoms of type ssCH2
3063 NtCH Number of atoms of type tCH
3064 NdsCH Number of atoms of type dsCH
3065 NaaCH Number of atoms of type aaCH
3066 NsssCH Number of atoms of type sssCH
3067 NddC Number of atoms of type ddC
3068 NtsC Number of atoms of type tsC
3069 NdssC Number of atoms of type dssC
3070 NaasC Number of atoms of type aasC
3071 NaaaC Number of atoms of type aaaC
3072 NssssC Number of atoms of type ssssC
3073 NsNH2 Number of atoms of type sNH2
3074 NssNH Number of atoms of type ssNH
3075 NdNH Number of atoms of type dNH
3076 NsssN Number of atoms of type sssN
3077 NdsN Number of atoms of type dsN
3078 NaaN Number of atoms of type aaN
3079 NtN Number of atoms of type tN
3080 NsNH3+ Number of atoms of type sNH3+
3081 NssNH2+ Number of atoms of type ssNH2+
3082 NdNH2+ Number of atoms of type dNH2+
3083 NsssNH+ Number of atoms of type sssNH+
3084 NssssN+ Number of atoms of type ssssN+
3085 NddsN Number of atoms of type ddsN
3086 NaadN Number of atoms of type aadN
3087 NaasN Number of atoms of type aasN
3088 NaaNH Number of atoms of type aaNH
3089 NsOH Number of atoms of type sOH
3090 NdO Number of atoms of type dO
3091 NssO Number of atoms of type ssO
3092 NaaO Number of atoms of type aaO
3093 NsPH2 Number of atoms of type sPH2
3094 NssPH Number of atoms of type ssPH
3095 NsssP Number of atoms of type sssP
3096 NdsssP Number of atoms of type dsssP
3097 NddsP Number of atoms of type ddsP
3098 NsssssP Number of atoms of type sssssP
3099 NsSH Number of atoms of type sSH
3100 NdS Number of atoms of type dS
3101 NssS Number of atoms of type ssS
3102 NaaS Number of atoms of type aaS
3103 NdssS Number of atoms of type dssS
3104 NddssS Number of atoms of type ddssS
3105 NssssssS Number of atoms of type ssssssS
3106 NsF Number of atoms of type sF
3107 NsCl Number of atoms of type sCl
3108 NsBr Number of atoms of type sBr
3109 NsI Number of atoms of type sI
3110 NsLi Number of atoms of type sLi
3111 NssBe Number of atoms of type ssBe
3112 NssssBe- Number of atoms of type ssssBe-
3113 NsBH2 Number of atoms of type sBH2
3114 NssBH Number of atoms of type ssBH
3115 NsssB Number of atoms of type sssB
3116 NssssB- Number of atoms of type ssssB-
3117 NsGeH3 Number of atoms of type sGeH3
3118 NssGeH2 Number of atoms of type ssGeH2
3119 NsssGeH Number of atoms of type sssGeH
3120 NssssGe Number of atoms of type ssssGe
3121 NsAsH2 Number of atoms of type sAsH2
3122 NssAsH Number of atoms of type ssAsH
3123 NsssAs Number of atoms of type sssAs
3124 NsssssAs Number of atoms of type sssssAs
3125 NdsssAs Number of atoms of type dsssAs
3126 NddsAs Number of atoms of type ddsAs
3127 NsSeH Number of atoms of type sSeH
3128 NdSe Number of atoms of type dSe
3129 NssSe Number of atoms of type ssSe
3130 NaaSe Number of atoms of type aaSe
3131 NdssSe Number of atoms of type dssSe
3132 NssssssSe Number of atoms of type ssssssSe
3133 NddssSe Number of atoms of type ddssSe
3134 NsSnH3 Number of atoms of type sSnH3
3135 NssSnH2 Number of atoms of type ssSnH2
3136 NsssSnH Number of atoms of type sssSnH
3137 NssssSn Number of atoms of type ssssSn
3138 NsPbH3 Number of atoms of type sPbH3
3139 NssPbH2 Number of atoms of type ssPbH2
3140 NsssPbH Number of atoms of type sssPbH
3141 NssssPb Number of atoms of type ssssPb
3142 NsSiH3 Number of atoms of type sSiH3
3143 NssSiH2 Number of atoms of type ssSiH2
3144 NsssSiH Number of atoms of type sssSiH
3145 NssssSi Number of atoms of type ssssSi

Pharmacophore descriptors

No. Name Description
3146 CATS2D_00_DD CATS2D Donor-Donor at lag 00
3147 CATS2D_01_DD CATS2D Donor-Donor at lag 01
3148 CATS2D_02_DD CATS2D Donor-Donor at lag 02
3149 CATS2D_03_DD CATS2D Donor-Donor at lag 03
3150 CATS2D_04_DD CATS2D Donor-Donor at lag 04
3151 CATS2D_05_DD CATS2D Donor-Donor at lag 05
3152 CATS2D_06_DD CATS2D Donor-Donor at lag 06
3153 CATS2D_07_DD CATS2D Donor-Donor at lag 07
3154 CATS2D_08_DD CATS2D Donor-Donor at lag 08
3155 CATS2D_09_DD CATS2D Donor-Donor at lag 09
3156 CATS2D_00_DA CATS2D Donor-Acceptor at lag 00
3157 CATS2D_01_DA CATS2D Donor-Acceptor at lag 01
3158 CATS2D_02_DA CATS2D Donor-Acceptor at lag 02
3159 CATS2D_03_DA CATS2D Donor-Acceptor at lag 03
3160 CATS2D_04_DA CATS2D Donor-Acceptor at lag 04
3161 CATS2D_05_DA CATS2D Donor-Acceptor at lag 05
3162 CATS2D_06_DA CATS2D Donor-Acceptor at lag 06
3163 CATS2D_07_DA CATS2D Donor-Acceptor at lag 07
3164 CATS2D_08_DA CATS2D Donor-Acceptor at lag 08
3165 CATS2D_09_DA CATS2D Donor-Acceptor at lag 09
3166 CATS2D_00_DP CATS2D Donor-Positive at lag 00
3167 CATS2D_01_DP CATS2D Donor-Positive at lag 01
3168 CATS2D_02_DP CATS2D Donor-Positive at lag 02
3169 CATS2D_03_DP CATS2D Donor-Positive at lag 03
3170 CATS2D_04_DP CATS2D Donor-Positive at lag 04
3171 CATS2D_05_DP CATS2D Donor-Positive at lag 05
3172 CATS2D_06_DP CATS2D Donor-Positive at lag 06
3173 CATS2D_07_DP CATS2D Donor-Positive at lag 07
3174 CATS2D_08_DP CATS2D Donor-Positive at lag 08
3175 CATS2D_09_DP CATS2D Donor-Positive at lag 09
3176 CATS2D_00_DN CATS2D Donor-Negative at lag 00
3177 CATS2D_01_DN CATS2D Donor-Negative at lag 01
3178 CATS2D_02_DN CATS2D Donor-Negative at lag 02
3179 CATS2D_03_DN CATS2D Donor-Negative at lag 03
3180 CATS2D_04_DN CATS2D Donor-Negative at lag 04
3181 CATS2D_05_DN CATS2D Donor-Negative at lag 05
3182 CATS2D_06_DN CATS2D Donor-Negative at lag 06
3183 CATS2D_07_DN CATS2D Donor-Negative at lag 07
3184 CATS2D_08_DN CATS2D Donor-Negative at lag 08
3185 CATS2D_09_DN CATS2D Donor-Negative at lag 09
3186 CATS2D_00_DL CATS2D Donor-Lipophilic at lag 00
3187 CATS2D_01_DL CATS2D Donor-Lipophilic at lag 01
3188 CATS2D_02_DL CATS2D Donor-Lipophilic at lag 02
3189 CATS2D_03_DL CATS2D Donor-Lipophilic at lag 03
3190 CATS2D_04_DL CATS2D Donor-Lipophilic at lag 04
3191 CATS2D_05_DL CATS2D Donor-Lipophilic at lag 05
3192 CATS2D_06_DL CATS2D Donor-Lipophilic at lag 06
3193 CATS2D_07_DL CATS2D Donor-Lipophilic at lag 07
3194 CATS2D_08_DL CATS2D Donor-Lipophilic at lag 08
3195 CATS2D_09_DL CATS2D Donor-Lipophilic at lag 09
3196 CATS2D_00_AA CATS2D Acceptor-Acceptor at lag 00
3197 CATS2D_01_AA CATS2D Acceptor-Acceptor at lag 01
3198 CATS2D_02_AA CATS2D Acceptor-Acceptor at lag 02
3199 CATS2D_03_AA CATS2D Acceptor-Acceptor at lag 03
3200 CATS2D_04_AA CATS2D Acceptor-Acceptor at lag 04
3201 CATS2D_05_AA CATS2D Acceptor-Acceptor at lag 05
3202 CATS2D_06_AA CATS2D Acceptor-Acceptor at lag 06
3203 CATS2D_07_AA CATS2D Acceptor-Acceptor at lag 07
3204 CATS2D_08_AA CATS2D Acceptor-Acceptor at lag 08
3205 CATS2D_09_AA CATS2D Acceptor-Acceptor at lag 09
3206 CATS2D_00_AP CATS2D Acceptor-Positive at lag 00
3207 CATS2D_01_AP CATS2D Acceptor-Positive at lag 01
3208 CATS2D_02_AP CATS2D Acceptor-Positive at lag 02
3209 CATS2D_03_AP CATS2D Acceptor-Positive at lag 03
3210 CATS2D_04_AP CATS2D Acceptor-Positive at lag 04
3211 CATS2D_05_AP CATS2D Acceptor-Positive at lag 05
3212 CATS2D_06_AP CATS2D Acceptor-Positive at lag 06
3213 CATS2D_07_AP CATS2D Acceptor-Positive at lag 07
3214 CATS2D_08_AP CATS2D Acceptor-Positive at lag 08
3215 CATS2D_09_AP CATS2D Acceptor-Positive at lag 09
3216 CATS2D_00_AN CATS2D Acceptor-Negative at lag 00
3217 CATS2D_01_AN CATS2D Acceptor-Negative at lag 01
3218 CATS2D_02_AN CATS2D Acceptor-Negative at lag 02
3219 CATS2D_03_AN CATS2D Acceptor-Negative at lag 03
3220 CATS2D_04_AN CATS2D Acceptor-Negative at lag 04
3221 CATS2D_05_AN CATS2D Acceptor-Negative at lag 05
3222 CATS2D_06_AN CATS2D Acceptor-Negative at lag 06
3223 CATS2D_07_AN CATS2D Acceptor-Negative at lag 07
3224 CATS2D_08_AN CATS2D Acceptor-Negative at lag 08
3225 CATS2D_09_AN CATS2D Acceptor-Negative at lag 09
3226 CATS2D_00_AL CATS2D Acceptor-Lipophilic at lag 00
3227 CATS2D_01_AL CATS2D Acceptor-Lipophilic at lag 01
3228 CATS2D_02_AL CATS2D Acceptor-Lipophilic at lag 02
3229 CATS2D_03_AL CATS2D Acceptor-Lipophilic at lag 03
3230 CATS2D_04_AL CATS2D Acceptor-Lipophilic at lag 04
3231 CATS2D_05_AL CATS2D Acceptor-Lipophilic at lag 05
3232 CATS2D_06_AL CATS2D Acceptor-Lipophilic at lag 06
3233 CATS2D_07_AL CATS2D Acceptor-Lipophilic at lag 07
3234 CATS2D_08_AL CATS2D Acceptor-Lipophilic at lag 08
3235 CATS2D_09_AL CATS2D Acceptor-Lipophilic at lag 09
3236 CATS2D_00_PP CATS2D Positive-Positive at lag 00
3237 CATS2D_01_PP CATS2D Positive-Positive at lag 01
3238 CATS2D_02_PP CATS2D Positive-Positive at lag 02
3239 CATS2D_03_PP CATS2D Positive-Positive at lag 03
3240 CATS2D_04_PP CATS2D Positive-Positive at lag 04
3241 CATS2D_05_PP CATS2D Positive-Positive at lag 05
3242 CATS2D_06_PP CATS2D Positive-Positive at lag 06
3243 CATS2D_07_PP CATS2D Positive-Positive at lag 07
3244 CATS2D_08_PP CATS2D Positive-Positive at lag 08
3245 CATS2D_09_PP CATS2D Positive-Positive at lag 09
3246 CATS2D_00_PN CATS2D Positive-Negative at lag 00
3247 CATS2D_01_PN CATS2D Positive-Negative at lag 01
3248 CATS2D_02_PN CATS2D Positive-Negative at lag 02
3249 CATS2D_03_PN CATS2D Positive-Negative at lag 03
3250 CATS2D_04_PN CATS2D Positive-Negative at lag 04
3251 CATS2D_05_PN CATS2D Positive-Negative at lag 05
3252 CATS2D_06_PN CATS2D Positive-Negative at lag 06
3253 CATS2D_07_PN CATS2D Positive-Negative at lag 07
3254 CATS2D_08_PN CATS2D Positive-Negative at lag 08
3255 CATS2D_09_PN CATS2D Positive-Negative at lag 09
3256 CATS2D_00_PL CATS2D Positive-Lipophilic at lag 00
3257 CATS2D_01_PL CATS2D Positive-Lipophilic at lag 01
3258 CATS2D_02_PL CATS2D Positive-Lipophilic at lag 02
3259 CATS2D_03_PL CATS2D Positive-Lipophilic at lag 03
3260 CATS2D_04_PL CATS2D Positive-Lipophilic at lag 04
3261 CATS2D_05_PL CATS2D Positive-Lipophilic at lag 05
3262 CATS2D_06_PL CATS2D Positive-Lipophilic at lag 06
3263 CATS2D_07_PL CATS2D Positive-Lipophilic at lag 07
3264 CATS2D_08_PL CATS2D Positive-Lipophilic at lag 08
3265 CATS2D_09_PL CATS2D Positive-Lipophilic at lag 09
3266 CATS2D_00_NN CATS2D Negative-Negative at lag 00
3267 CATS2D_01_NN CATS2D Negative-Negative at lag 01
3268 CATS2D_02_NN CATS2D Negative-Negative at lag 02
3269 CATS2D_03_NN CATS2D Negative-Negative at lag 03
3270 CATS2D_04_NN CATS2D Negative-Negative at lag 04
3271 CATS2D_05_NN CATS2D Negative-Negative at lag 05
3272 CATS2D_06_NN CATS2D Negative-Negative at lag 06
3273 CATS2D_07_NN CATS2D Negative-Negative at lag 07
3274 CATS2D_08_NN CATS2D Negative-Negative at lag 08
3275 CATS2D_09_NN CATS2D Negative-Negative at lag 09
3276 CATS2D_00_NL CATS2D Negative-Lipophilic at lag 00
3277 CATS2D_01_NL CATS2D Negative-Lipophilic at lag 01
3278 CATS2D_02_NL CATS2D Negative-Lipophilic at lag 02
3279 CATS2D_03_NL CATS2D Negative-Lipophilic at lag 03
3280 CATS2D_04_NL CATS2D Negative-Lipophilic at lag 04
3281 CATS2D_05_NL CATS2D Negative-Lipophilic at lag 05
3282 CATS2D_06_NL CATS2D Negative-Lipophilic at lag 06
3283 CATS2D_07_NL CATS2D Negative-Lipophilic at lag 07
3284 CATS2D_08_NL CATS2D Negative-Lipophilic at lag 08
3285 CATS2D_09_NL CATS2D Negative-Lipophilic at lag 09
3286 CATS2D_00_LL CATS2D Lipophilic-Lipophilic at lag 00
3287 CATS2D_01_LL CATS2D Lipophilic-Lipophilic at lag 01
3288 CATS2D_02_LL CATS2D Lipophilic-Lipophilic at lag 02
3289 CATS2D_03_LL CATS2D Lipophilic-Lipophilic at lag 03
3290 CATS2D_04_LL CATS2D Lipophilic-Lipophilic at lag 04
3291 CATS2D_05_LL CATS2D Lipophilic-Lipophilic at lag 05
3292 CATS2D_06_LL CATS2D Lipophilic-Lipophilic at lag 06
3293 CATS2D_07_LL CATS2D Lipophilic-Lipophilic at lag 07
3294 CATS2D_08_LL CATS2D Lipophilic-Lipophilic at lag 08
3295 CATS2D_09_LL CATS2D Lipophilic-Lipophilic at lag 09
3296 SHED_DD SHED Donor-Donor
3297 SHED_DA SHED Donor-Acceptor
3298 SHED_DP SHED Donor-Positive
3299 SHED_DN SHED Donor-Negative
3300 SHED_DL SHED Donor-Lipophilic
3301 SHED_AA SHED Acceptor-Acceptor
3302 SHED_AP SHED Acceptor-Positive
3303 SHED_AN SHED Acceptor-Negative
3304 SHED_AL SHED Acceptor-Lipophilic
3305 SHED_PP SHED Positive-Positive
3306 SHED_PN SHED Positive-Negative
3307 SHED_PL SHED Positive-Lipophilic
3308 SHED_NN SHED Negative-Negative
3309 SHED_NL SHED Negative-Lipophilic
3310 SHED_LL SHED Lipophilic-Lipophilic

2D Atom Pairs

No. Name Description
3311 T(N..N) sum of topological distances between N..N
3312 T(N..O) sum of topological distances between N..O
3313 T(N..S) sum of topological distances between N..S
3314 T(N..P) sum of topological distances between N..P
3315 T(N..F) sum of topological distances between N..F
3316 T(N..Cl) sum of topological distances between N..Cl
3317 T(N..Br) sum of topological distances between N..Br
3318 T(N..I) sum of topological distances between N..I
3319 T(O..O) sum of topological distances between O..O
3320 T(O..S) sum of topological distances between O..S
3321 T(O..P) sum of topological distances between O..P
3322 T(O..F) sum of topological distances between O..F
3323 T(O..Cl) sum of topological distances between O..Cl
3324 T(O..Br) sum of topological distances between O..Br
3325 T(O..I) sum of topological distances between O..I
3326 T(S..S) sum of topological distances between S..S
3327 T(S..P) sum of topological distances between S..P
3328 T(S..F) sum of topological distances between S..F
3329 T(S..Cl) sum of topological distances between S..Cl
3330 T(S..Br) sum of topological distances between S..Br
3331 T(S..I) sum of topological distances between S..I
3332 T(P..P) sum of topological distances between P..P
3333 T(P..F) sum of topological distances between P..F
3334 T(P..Cl) sum of topological distances between P..Cl
3335 T(P..Br) sum of topological distances between P..Br
3336 T(P..I) sum of topological distances between P..I
3337 T(F..F) sum of topological distances between F..F
3338 T(F..Cl) sum of topological distances between F..Cl
3339 T(F..Br) sum of topological distances between F..Br
3340 T(F..I) sum of topological distances between F..I
3341 T(Cl..Cl) sum of topological distances between Cl..Cl
3342 T(Cl..Br) sum of topological distances between Cl..Br
3343 T(Cl..I) sum of topological distances between Cl..I
3344 T(Br..Br) sum of topological distances between Br..Br
3345 T(Br..I) sum of topological distances between Br..I
3346 T(I..I) sum of topological distances between I..I
3347 B01[C-C] Presence/absence of C – C at topological distance 1
3348 B01[C-N] Presence/absence of C – N at topological distance 1
3349 B01[C-O] Presence/absence of C – O at topological distance 1
3350 B01[C-S] Presence/absence of C – S at topological distance 1
3351 B01[C-P] Presence/absence of C – P at topological distance 1
3352 B01[C-F] Presence/absence of C – F at topological distance 1
3353 B01[C-Cl] Presence/absence of C – Cl at topological distance 1
3354 B01[C-Br] Presence/absence of C – Br at topological distance 1
3355 B01[C-I] Presence/absence of C – I at topological distance 1
3356 B01[C-B] Presence/absence of C – B at topological distance 1
3357 B01[C-Si] Presence/absence of C – Si at topological distance 1
3358 B01[C-X] Presence/absence of C – X at topological distance 1
3359 B01[N-N] Presence/absence of N – N at topological distance 1
3360 B01[N-O] Presence/absence of N – O at topological distance 1
3361 B01[N-S] Presence/absence of N – S at topological distance 1
3362 B01[N-P] Presence/absence of N – P at topological distance 1
3363 B01[N-F] Presence/absence of N – F at topological distance 1
3364 B01[N-Cl] Presence/absence of N – Cl at topological distance 1
3365 B01[N-Br] Presence/absence of N – Br at topological distance 1
3366 B01[N-I] Presence/absence of N – I at topological distance 1
3367 B01[N-B] Presence/absence of N – B at topological distance 1
3368 B01[N-Si] Presence/absence of N – Si at topological distance 1
3369 B01[N-X] Presence/absence of N – X at topological distance 1
3370 B01[O-O] Presence/absence of O – O at topological distance 1
3371 B01[O-S] Presence/absence of O – S at topological distance 1
3372 B01[O-P] Presence/absence of O – P at topological distance 1
3373 B01[O-F] Presence/absence of O – F at topological distance 1
3374 B01[O-Cl] Presence/absence of O – Cl at topological distance 1
3375 B01[O-Br] Presence/absence of O – Br at topological distance 1
3376 B01[O-I] Presence/absence of O – I at topological distance 1
3377 B01[O-B] Presence/absence of O – B at topological distance 1
3378 B01[O-Si] Presence/absence of O – Si at topological distance 1
3379 B01[O-X] Presence/absence of O – X at topological distance 1
3380 B01[S-S] Presence/absence of S – S at topological distance 1
3381 B01[S-P] Presence/absence of S – P at topological distance 1
3382 B01[S-F] Presence/absence of S – F at topological distance 1
3383 B01[S-Cl] Presence/absence of S – Cl at topological distance 1
3384 B01[S-Br] Presence/absence of S – Br at topological distance 1
3385 B01[S-I] Presence/absence of S – I at topological distance 1
3386 B01[S-B] Presence/absence of S – B at topological distance 1
3387 B01[S-Si] Presence/absence of S – Si at topological distance 1
3388 B01[S-X] Presence/absence of S – X at topological distance 1
3389 B01[P-P] Presence/absence of P – P at topological distance 1
3390 B01[P-F] Presence/absence of P – F at topological distance 1
3391 B01[P-Cl] Presence/absence of P – Cl at topological distance 1
3392 B01[P-Br] Presence/absence of P – Br at topological distance 1
3393 B01[P-I] Presence/absence of P – I at topological distance 1
3394 B01[P-B] Presence/absence of P – B at topological distance 1
3395 B01[P-Si] Presence/absence of P – Si at topological distance 1
3396 B01[P-X] Presence/absence of P – X at topological distance 1
3397 B01[F-F] Presence/absence of F – F at topological distance 1
3398 B01[F-Cl] Presence/absence of F – Cl at topological distance 1
3399 B01[F-Br] Presence/absence of F – Br at topological distance 1
3400 B01[F-I] Presence/absence of F – I at topological distance 1
3401 B01[F-B] Presence/absence of F – B at topological distance 1
3402 B01[F-Si] Presence/absence of F – Si at topological distance 1
3403 B01[F-X] Presence/absence of F – X at topological distance 1
3404 B01[Cl-Cl] Presence/absence of Cl – Cl at topological distance 1
3405 B01[Cl-Br] Presence/absence of Cl – Br at topological distance 1
3406 B01[Cl-I] Presence/absence of Cl – I at topological distance 1
3407 B01[Cl-B] Presence/absence of Cl – B at topological distance 1
3408 B01[Cl-Si] Presence/absence of Cl – Si at topological distance 1
3409 B01[Cl-X] Presence/absence of Cl – X at topological distance 1
3410 B01[Br-Br] Presence/absence of Br – Br at topological distance 1
3411 B01[Br-I] Presence/absence of Br – I at topological distance 1
3412 B01[Br-B] Presence/absence of Br – B at topological distance 1
3413 B01[Br-Si] Presence/absence of Br – Si at topological distance 1
3414 B01[Br-X] Presence/absence of Br – X at topological distance 1
3415 B01[I-I] Presence/absence of I – I at topological distance 1
3416 B01[I-B] Presence/absence of I – B at topological distance 1
3417 B01[I-Si] Presence/absence of I – Si at topological distance 1
3418 B01[I-X] Presence/absence of I – X at topological distance 1
3419 B01[B-B] Presence/absence of B – B at topological distance 1
3420 B01[B-Si] Presence/absence of B – Si at topological distance 1
3421 B01[B-X] Presence/absence of B – X at topological distance 1
3422 B01[Si-Si] Presence/absence of Si – Si at topological distance 1
3423 B01[Si-X] Presence/absence of Si – X at topological distance 1
3424 B01[X-X] Presence/absence of X – X at topological distance 1
3425 B02[C-C] Presence/absence of C – C at topological distance 2
3426 B02[C-N] Presence/absence of C – N at topological distance 2
3427 B02[C-O] Presence/absence of C – O at topological distance 2
3428 B02[C-S] Presence/absence of C – S at topological distance 2
3429 B02[C-P] Presence/absence of C – P at topological distance 2
3430 B02[C-F] Presence/absence of C – F at topological distance 2
3431 B02[C-Cl] Presence/absence of C – Cl at topological distance 2
3432 B02[C-Br] Presence/absence of C – Br at topological distance 2
3433 B02[C-I] Presence/absence of C – I at topological distance 2
3434 B02[C-B] Presence/absence of C – B at topological distance 2
3435 B02[C-Si] Presence/absence of C – Si at topological distance 2
3436 B02[C-X] Presence/absence of C – X at topological distance 2
3437 B02[N-N] Presence/absence of N – N at topological distance 2
3438 B02[N-O] Presence/absence of N – O at topological distance 2
3439 B02[N-S] Presence/absence of N – S at topological distance 2
3440 B02[N-P] Presence/absence of N – P at topological distance 2
3441 B02[N-F] Presence/absence of N – F at topological distance 2
3442 B02[N-Cl] Presence/absence of N – Cl at topological distance 2
3443 B02[N-Br] Presence/absence of N – Br at topological distance 2
3444 B02[N-I] Presence/absence of N – I at topological distance 2
3445 B02[N-B] Presence/absence of N – B at topological distance 2
3446 B02[N-Si] Presence/absence of N – Si at topological distance 2
3447 B02[N-X] Presence/absence of N – X at topological distance 2
3448 B02[O-O] Presence/absence of O – O at topological distance 2
3449 B02[O-S] Presence/absence of O – S at topological distance 2
3450 B02[O-P] Presence/absence of O – P at topological distance 2
3451 B02[O-F] Presence/absence of O – F at topological distance 2
3452 B02[O-Cl] Presence/absence of O – Cl at topological distance 2
3453 B02[O-Br] Presence/absence of O – Br at topological distance 2
3454 B02[O-I] Presence/absence of O – I at topological distance 2
3455 B02[O-B] Presence/absence of O – B at topological distance 2
3456 B02[O-Si] Presence/absence of O – Si at topological distance 2
3457 B02[O-X] Presence/absence of O – X at topological distance 2
3458 B02[S-S] Presence/absence of S – S at topological distance 2
3459 B02[S-P] Presence/absence of S – P at topological distance 2
3460 B02[S-F] Presence/absence of S – F at topological distance 2
3461 B02[S-Cl] Presence/absence of S – Cl at topological distance 2
3462 B02[S-Br] Presence/absence of S – Br at topological distance 2
3463 B02[S-I] Presence/absence of S – I at topological distance 2
3464 B02[S-B] Presence/absence of S – B at topological distance 2
3465 B02[S-Si] Presence/absence of S – Si at topological distance 2
3466 B02[S-X] Presence/absence of S – X at topological distance 2
3467 B02[P-P] Presence/absence of P – P at topological distance 2
3468 B02[P-F] Presence/absence of P – F at topological distance 2
3469 B02[P-Cl] Presence/absence of P – Cl at topological distance 2
3470 B02[P-Br] Presence/absence of P – Br at topological distance 2
3471 B02[P-I] Presence/absence of P – I at topological distance 2
3472 B02[P-B] Presence/absence of P – B at topological distance 2
3473 B02[P-Si] Presence/absence of P – Si at topological distance 2
3474 B02[P-X] Presence/absence of P – X at topological distance 2
3475 B02[F-F] Presence/absence of F – F at topological distance 2
3476 B02[F-Cl] Presence/absence of F – Cl at topological distance 2
3477 B02[F-Br] Presence/absence of F – Br at topological distance 2
3478 B02[F-I] Presence/absence of F – I at topological distance 2
3479 B02[F-B] Presence/absence of F – B at topological distance 2
3480 B02[F-Si] Presence/absence of F – Si at topological distance 2
3481 B02[F-X] Presence/absence of F – X at topological distance 2
3482 B02[Cl-Cl] Presence/absence of Cl – Cl at topological distance 2
3483 B02[Cl-Br] Presence/absence of Cl – Br at topological distance 2
3484 B02[Cl-I] Presence/absence of Cl – I at topological distance 2
3485 B02[Cl-B] Presence/absence of Cl – B at topological distance 2
3486 B02[Cl-Si] Presence/absence of Cl – Si at topological distance 2
3487 B02[Cl-X] Presence/absence of Cl – X at topological distance 2
3488 B02[Br-Br] Presence/absence of Br – Br at topological distance 2
3489 B02[Br-I] Presence/absence of Br – I at topological distance 2
3490 B02[Br-B] Presence/absence of Br – B at topological distance 2
3491 B02[Br-Si] Presence/absence of Br – Si at topological distance 2
3492 B02[Br-X] Presence/absence of Br – X at topological distance 2
3493 B02[I-I] Presence/absence of I – I at topological distance 2
3494 B02[I-B] Presence/absence of I – B at topological distance 2
3495 B02[I-Si] Presence/absence of I – Si at topological distance 2
3496 B02[I-X] Presence/absence of I – X at topological distance 2
3497 B02[B-B] Presence/absence of B – B at topological distance 2
3498 B02[B-Si] Presence/absence of B – Si at topological distance 2
3499 B02[B-X] Presence/absence of B – X at topological distance 2
3500 B02[Si-Si] Presence/absence of Si – Si at topological distance 2
3501 B02[Si-X] Presence/absence of Si – X at topological distance 2
3502 B02[X-X] Presence/absence of X – X at topological distance 2
3503 B03[C-C] Presence/absence of C – C at topological distance 3
3504 B03[C-N] Presence/absence of C – N at topological distance 3
3505 B03[C-O] Presence/absence of C – O at topological distance 3
3506 B03[C-S] Presence/absence of C – S at topological distance 3
3507 B03[C-P] Presence/absence of C – P at topological distance 3
3508 B03[C-F] Presence/absence of C – F at topological distance 3
3509 B03[C-Cl] Presence/absence of C – Cl at topological distance 3
3510 B03[C-Br] Presence/absence of C – Br at topological distance 3
3511 B03[C-I] Presence/absence of C – I at topological distance 3
3512 B03[C-B] Presence/absence of C – B at topological distance 3
3513 B03[C-Si] Presence/absence of C – Si at topological distance 3
3514 B03[C-X] Presence/absence of C – X at topological distance 3
3515 B03[N-N] Presence/absence of N – N at topological distance 3
3516 B03[N-O] Presence/absence of N – O at topological distance 3
3517 B03[N-S] Presence/absence of N – S at topological distance 3
3518 B03[N-P] Presence/absence of N – P at topological distance 3
3519 B03[N-F] Presence/absence of N – F at topological distance 3
3520 B03[N-Cl] Presence/absence of N – Cl at topological distance 3
3521 B03[N-Br] Presence/absence of N – Br at topological distance 3
3522 B03[N-I] Presence/absence of N – I at topological distance 3
3523 B03[N-B] Presence/absence of N – B at topological distance 3
3524 B03[N-Si] Presence/absence of N – Si at topological distance 3
3525 B03[N-X] Presence/absence of N – X at topological distance 3
3526 B03[O-O] Presence/absence of O – O at topological distance 3
3527 B03[O-S] Presence/absence of O – S at topological distance 3
3528 B03[O-P] Presence/absence of O – P at topological distance 3
3529 B03[O-F] Presence/absence of O – F at topological distance 3
3530 B03[O-Cl] Presence/absence of O – Cl at topological distance 3
3531 B03[O-Br] Presence/absence of O – Br at topological distance 3
3532 B03[O-I] Presence/absence of O – I at topological distance 3
3533 B03[O-B] Presence/absence of O – B at topological distance 3
3534 B03[O-Si] Presence/absence of O – Si at topological distance 3
3535 B03[O-X] Presence/absence of O – X at topological distance 3
3536 B03[S-S] Presence/absence of S – S at topological distance 3
3537 B03[S-P] Presence/absence of S – P at topological distance 3
3538 B03[S-F] Presence/absence of S – F at topological distance 3
3539 B03[S-Cl] Presence/absence of S – Cl at topological distance 3
3540 B03[S-Br] Presence/absence of S – Br at topological distance 3
3541 B03[S-I] Presence/absence of S – I at topological distance 3
3542 B03[S-B] Presence/absence of S – B at topological distance 3
3543 B03[S-Si] Presence/absence of S – Si at topological distance 3
3544 B03[S-X] Presence/absence of S – X at topological distance 3
3545 B03[P-P] Presence/absence of P – P at topological distance 3
3546 B03[P-F] Presence/absence of P – F at topological distance 3
3547 B03[P-Cl] Presence/absence of P – Cl at topological distance 3
3548 B03[P-Br] Presence/absence of P – Br at topological distance 3
3549 B03[P-I] Presence/absence of P – I at topological distance 3
3550 B03[P-B] Presence/absence of P – B at topological distance 3
3551 B03[P-Si] Presence/absence of P – Si at topological distance 3
3552 B03[P-X] Presence/absence of P – X at topological distance 3
3553 B03[F-F] Presence/absence of F – F at topological distance 3
3554 B03[F-Cl] Presence/absence of F – Cl at topological distance 3
3555 B03[F-Br] Presence/absence of F – Br at topological distance 3
3556 B03[F-I] Presence/absence of F – I at topological distance 3
3557 B03[F-B] Presence/absence of F – B at topological distance 3
3558 B03[F-Si] Presence/absence of F – Si at topological distance 3
3559 B03[F-X] Presence/absence of F – X at topological distance 3
3560 B03[Cl-Cl] Presence/absence of Cl – Cl at topological distance 3
3561 B03[Cl-Br] Presence/absence of Cl – Br at topological distance 3
3562 B03[Cl-I] Presence/absence of Cl – I at topological distance 3
3563 B03[Cl-B] Presence/absence of Cl – B at topological distance 3
3564 B03[Cl-Si] Presence/absence of Cl – Si at topological distance 3
3565 B03[Cl-X] Presence/absence of Cl – X at topological distance 3
3566 B03[Br-Br] Presence/absence of Br – Br at topological distance 3
3567 B03[Br-I] Presence/absence of Br – I at topological distance 3
3568 B03[Br-B] Presence/absence of Br – B at topological distance 3
3569 B03[Br-Si] Presence/absence of Br – Si at topological distance 3
3570 B03[Br-X] Presence/absence of Br – X at topological distance 3
3571 B03[I-I] Presence/absence of I – I at topological distance 3
3572 B03[I-B] Presence/absence of I – B at topological distance 3
3573 B03[I-Si] Presence/absence of I – Si at topological distance 3
3574 B03[I-X] Presence/absence of I – X at topological distance 3
3575 B03[B-B] Presence/absence of B – B at topological distance 3
3576 B03[B-Si] Presence/absence of B – Si at topological distance 3
3577 B03[B-X] Presence/absence of B – X at topological distance 3
3578 B03[Si-Si] Presence/absence of Si – Si at topological distance 3
3579 B03[Si-X] Presence/absence of Si – X at topological distance 3
3580 B03[X-X] Presence/absence of X – X at topological distance 3
3581 B04[C-C] Presence/absence of C – C at topological distance 4
3582 B04[C-N] Presence/absence of C – N at topological distance 4
3583 B04[C-O] Presence/absence of C – O at topological distance 4
3584 B04[C-S] Presence/absence of C – S at topological distance 4
3585 B04[C-P] Presence/absence of C – P at topological distance 4
3586 B04[C-F] Presence/absence of C – F at topological distance 4
3587 B04[C-Cl] Presence/absence of C – Cl at topological distance 4
3588 B04[C-Br] Presence/absence of C – Br at topological distance 4
3589 B04[C-I] Presence/absence of C – I at topological distance 4
3590 B04[C-B] Presence/absence of C – B at topological distance 4
3591 B04[C-Si] Presence/absence of C – Si at topological distance 4
3592 B04[C-X] Presence/absence of C – X at topological distance 4
3593 B04[N-N] Presence/absence of N – N at topological distance 4
3594 B04[N-O] Presence/absence of N – O at topological distance 4
3595 B04[N-S] Presence/absence of N – S at topological distance 4
3596 B04[N-P] Presence/absence of N – P at topological distance 4
3597 B04[N-F] Presence/absence of N – F at topological distance 4
3598 B04[N-Cl] Presence/absence of N – Cl at topological distance 4
3599 B04[N-Br] Presence/absence of N – Br at topological distance 4
3600 B04[N-I] Presence/absence of N – I at topological distance 4
3601 B04[N-B] Presence/absence of N – B at topological distance 4
3602 B04[N-Si] Presence/absence of N – Si at topological distance 4
3603 B04[N-X] Presence/absence of N – X at topological distance 4
3604 B04[O-O] Presence/absence of O – O at topological distance 4
3605 B04[O-S] Presence/absence of O – S at topological distance 4
3606 B04[O-P] Presence/absence of O – P at topological distance 4
3607 B04[O-F] Presence/absence of O – F at topological distance 4
3608 B04[O-Cl] Presence/absence of O – Cl at topological distance 4
3609 B04[O-Br] Presence/absence of O – Br at topological distance 4
3610 B04[O-I] Presence/absence of O – I at topological distance 4
3611 B04[O-B] Presence/absence of O – B at topological distance 4
3612 B04[O-Si] Presence/absence of O – Si at topological distance 4
3613 B04[O-X] Presence/absence of O – X at topological distance 4
3614 B04[S-S] Presence/absence of S – S at topological distance 4
3615 B04[S-P] Presence/absence of S – P at topological distance 4
3616 B04[S-F] Presence/absence of S – F at topological distance 4
3617 B04[S-Cl] Presence/absence of S – Cl at topological distance 4
3618 B04[S-Br] Presence/absence of S – Br at topological distance 4
3619 B04[S-I] Presence/absence of S – I at topological distance 4
3620 B04[S-B] Presence/absence of S – B at topological distance 4
3621 B04[S-Si] Presence/absence of S – Si at topological distance 4
3622 B04[S-X] Presence/absence of S – X at topological distance 4
3623 B04[P-P] Presence/absence of P – P at topological distance 4
3624 B04[P-F] Presence/absence of P – F at topological distance 4
3625 B04[P-Cl] Presence/absence of P – Cl at topological distance 4
3626 B04[P-Br] Presence/absence of P – Br at topological distance 4
3627 B04[P-I] Presence/absence of P – I at topological distance 4
3628 B04[P-B] Presence/absence of P – B at topological distance 4
3629 B04[P-Si] Presence/absence of P – Si at topological distance 4
3630 B04[P-X] Presence/absence of P – X at topological distance 4
3631 B04[F-F] Presence/absence of F – F at topological distance 4
3632 B04[F-Cl] Presence/absence of F – Cl at topological distance 4
3633 B04[F-Br] Presence/absence of F – Br at topological distance 4
3634 B04[F-I] Presence/absence of F – I at topological distance 4
3635 B04[F-B] Presence/absence of F – B at topological distance 4
3636 B04[F-Si] Presence/absence of F – Si at topological distance 4
3637 B04[F-X] Presence/absence of F – X at topological distance 4
3638 B04[Cl-Cl] Presence/absence of Cl – Cl at topological distance 4
3639 B04[Cl-Br] Presence/absence of Cl – Br at topological distance 4
3640 B04[Cl-I] Presence/absence of Cl – I at topological distance 4
3641 B04[Cl-B] Presence/absence of Cl – B at topological distance 4
3642 B04[Cl-Si] Presence/absence of Cl – Si at topological distance 4
3643 B04[Cl-X] Presence/absence of Cl – X at topological distance 4
3644 B04[Br-Br] Presence/absence of Br – Br at topological distance 4
3645 B04[Br-I] Presence/absence of Br – I at topological distance 4
3646 B04[Br-B] Presence/absence of Br – B at topological distance 4
3647 B04[Br-Si] Presence/absence of Br – Si at topological distance 4
3648 B04[Br-X] Presence/absence of Br – X at topological distance 4
3649 B04[I-I] Presence/absence of I – I at topological distance 4
3650 B04[I-B] Presence/absence of I – B at topological distance 4
3651 B04[I-Si] Presence/absence of I – Si at topological distance 4
3652 B04[I-X] Presence/absence of I – X at topological distance 4
3653 B04[B-B] Presence/absence of B – B at topological distance 4
3654 B04[B-Si] Presence/absence of B – Si at topological distance 4
3655 B04[B-X] Presence/absence of B – X at topological distance 4
3656 B04[Si-Si] Presence/absence of Si – Si at topological distance 4
3657 B04[Si-X] Presence/absence of Si – X at topological distance 4
3658 B04[X-X] Presence/absence of X – X at topological distance 4
3659 B05[C-C] Presence/absence of C – C at topological distance 5
3660 B05[C-N] Presence/absence of C – N at topological distance 5
3661 B05[C-O] Presence/absence of C – O at topological distance 5
3662 B05[C-S] Presence/absence of C – S at topological distance 5
3663 B05[C-P] Presence/absence of C – P at topological distance 5
3664 B05[C-F] Presence/absence of C – F at topological distance 5
3665 B05[C-Cl] Presence/absence of C – Cl at topological distance 5
3666 B05[C-Br] Presence/absence of C – Br at topological distance 5
3667 B05[C-I] Presence/absence of C – I at topological distance 5
3668 B05[C-B] Presence/absence of C – B at topological distance 5
3669 B05[C-Si] Presence/absence of C – Si at topological distance 5
3670 B05[C-X] Presence/absence of C – X at topological distance 5
3671 B05[N-N] Presence/absence of N – N at topological distance 5
3672 B05[N-O] Presence/absence of N – O at topological distance 5
3673 B05[N-S] Presence/absence of N – S at topological distance 5
3674 B05[N-P] Presence/absence of N – P at topological distance 5
3675 B05[N-F] Presence/absence of N – F at topological distance 5
3676 B05[N-Cl] Presence/absence of N – Cl at topological distance 5
3677 B05[N-Br] Presence/absence of N – Br at topological distance 5
3678 B05[N-I] Presence/absence of N – I at topological distance 5
3679 B05[N-B] Presence/absence of N – B at topological distance 5
3680 B05[N-Si] Presence/absence of N – Si at topological distance 5
3681 B05[N-X] Presence/absence of N – X at topological distance 5
3682 B05[O-O] Presence/absence of O – O at topological distance 5
3683 B05[O-S] Presence/absence of O – S at topological distance 5
3684 B05[O-P] Presence/absence of O – P at topological distance 5
3685 B05[O-F] Presence/absence of O – F at topological distance 5
3686 B05[O-Cl] Presence/absence of O – Cl at topological distance 5
3687 B05[O-Br] Presence/absence of O – Br at topological distance 5
3688 B05[O-I] Presence/absence of O – I at topological distance 5
3689 B05[O-B] Presence/absence of O – B at topological distance 5
3690 B05[O-Si] Presence/absence of O – Si at topological distance 5
3691 B05[O-X] Presence/absence of O – X at topological distance 5
3692 B05[S-S] Presence/absence of S – S at topological distance 5
3693 B05[S-P] Presence/absence of S – P at topological distance 5
3694 B05[S-F] Presence/absence of S – F at topological distance 5
3695 B05[S-Cl] Presence/absence of S – Cl at topological distance 5
3696 B05[S-Br] Presence/absence of S – Br at topological distance 5
3697 B05[S-I] Presence/absence of S – I at topological distance 5
3698 B05[S-B] Presence/absence of S – B at topological distance 5
3699 B05[S-Si] Presence/absence of S – Si at topological distance 5
3700 B05[S-X] Presence/absence of S – X at topological distance 5
3701 B05[P-P] Presence/absence of P – P at topological distance 5
3702 B05[P-F] Presence/absence of P – F at topological distance 5
3703 B05[P-Cl] Presence/absence of P – Cl at topological distance 5
3704 B05[P-Br] Presence/absence of P – Br at topological distance 5
3705 B05[P-I] Presence/absence of P – I at topological distance 5
3706 B05[P-B] Presence/absence of P – B at topological distance 5
3707 B05[P-Si] Presence/absence of P – Si at topological distance 5
3708 B05[P-X] Presence/absence of P – X at topological distance 5
3709 B05[F-F] Presence/absence of F – F at topological distance 5
3710 B05[F-Cl] Presence/absence of F – Cl at topological distance 5
3711 B05[F-Br] Presence/absence of F – Br at topological distance 5
3712 B05[F-I] Presence/absence of F – I at topological distance 5
3713 B05[F-B] Presence/absence of F – B at topological distance 5
3714 B05[F-Si] Presence/absence of F – Si at topological distance 5
3715 B05[F-X] Presence/absence of F – X at topological distance 5
3716 B05[Cl-Cl] Presence/absence of Cl – Cl at topological distance 5
3717 B05[Cl-Br] Presence/absence of Cl – Br at topological distance 5
3718 B05[Cl-I] Presence/absence of Cl – I at topological distance 5
3719 B05[Cl-B] Presence/absence of Cl – B at topological distance 5
3720 B05[Cl-Si] Presence/absence of Cl – Si at topological distance 5
3721 B05[Cl-X] Presence/absence of Cl – X at topological distance 5
3722 B05[Br-Br] Presence/absence of Br – Br at topological distance 5
3723 B05[Br-I] Presence/absence of Br – I at topological distance 5
3724 B05[Br-B] Presence/absence of Br – B at topological distance 5
3725 B05[Br-Si] Presence/absence of Br – Si at topological distance 5
3726 B05[Br-X] Presence/absence of Br – X at topological distance 5
3727 B05[I-I] Presence/absence of I – I at topological distance 5
3728 B05[I-B] Presence/absence of I – B at topological distance 5
3729 B05[I-Si] Presence/absence of I – Si at topological distance 5
3730 B05[I-X] Presence/absence of I – X at topological distance 5
3731 B05[B-B] Presence/absence of B – B at topological distance 5
3732 B05[B-Si] Presence/absence of B – Si at topological distance 5
3733 B05[B-X] Presence/absence of B – X at topological distance 5
3734 B05[Si-Si] Presence/absence of Si – Si at topological distance 5
3735 B05[Si-X] Presence/absence of Si – X at topological distance 5
3736 B05[X-X] Presence/absence of X – X at topological distance 5
3737 B06[C-C] Presence/absence of C – C at topological distance 6
3738 B06[C-N] Presence/absence of C – N at topological distance 6
3739 B06[C-O] Presence/absence of C – O at topological distance 6
3740 B06[C-S] Presence/absence of C – S at topological distance 6
3741 B06[C-P] Presence/absence of C – P at topological distance 6
3742 B06[C-F] Presence/absence of C – F at topological distance 6
3743 B06[C-Cl] Presence/absence of C – Cl at topological distance 6
3744 B06[C-Br] Presence/absence of C – Br at topological distance 6
3745 B06[C-I] Presence/absence of C – I at topological distance 6
3746 B06[C-B] Presence/absence of C – B at topological distance 6
3747 B06[C-Si] Presence/absence of C – Si at topological distance 6
3748 B06[C-X] Presence/absence of C – X at topological distance 6
3749 B06[N-N] Presence/absence of N – N at topological distance 6
3750 B06[N-O] Presence/absence of N – O at topological distance 6
3751 B06[N-S] Presence/absence of N – S at topological distance 6
3752 B06[N-P] Presence/absence of N – P at topological distance 6
3753 B06[N-F] Presence/absence of N – F at topological distance 6
3754 B06[N-Cl] Presence/absence of N – Cl at topological distance 6
3755 B06[N-Br] Presence/absence of N – Br at topological distance 6
3756 B06[N-I] Presence/absence of N – I at topological distance 6
3757 B06[N-B] Presence/absence of N – B at topological distance 6
3758 B06[N-Si] Presence/absence of N – Si at topological distance 6
3759 B06[N-X] Presence/absence of N – X at topological distance 6
3760 B06[O-O] Presence/absence of O – O at topological distance 6
3761 B06[O-S] Presence/absence of O – S at topological distance 6
3762 B06[O-P] Presence/absence of O – P at topological distance 6
3763 B06[O-F] Presence/absence of O – F at topological distance 6
3764 B06[O-Cl] Presence/absence of O – Cl at topological distance 6
3765 B06[O-Br] Presence/absence of O – Br at topological distance 6
3766 B06[O-I] Presence/absence of O – I at topological distance 6
3767 B06[O-B] Presence/absence of O – B at topological distance 6
3768 B06[O-Si] Presence/absence of O – Si at topological distance 6
3769 B06[O-X] Presence/absence of O – X at topological distance 6
3770 B06[S-S] Presence/absence of S – S at topological distance 6
3771 B06[S-P] Presence/absence of S – P at topological distance 6
3772 B06[S-F] Presence/absence of S – F at topological distance 6
3773 B06[S-Cl] Presence/absence of S – Cl at topological distance 6
3774 B06[S-Br] Presence/absence of S – Br at topological distance 6
3775 B06[S-I] Presence/absence of S – I at topological distance 6
3776 B06[S-B] Presence/absence of S – B at topological distance 6
3777 B06[S-Si] Presence/absence of S – Si at topological distance 6
3778 B06[S-X] Presence/absence of S – X at topological distance 6
3779 B06[P-P] Presence/absence of P – P at topological distance 6
3780 B06[P-F] Presence/absence of P – F at topological distance 6
3781 B06[P-Cl] Presence/absence of P – Cl at topological distance 6
3782 B06[P-Br] Presence/absence of P – Br at topological distance 6
3783 B06[P-I] Presence/absence of P – I at topological distance 6
3784 B06[P-B] Presence/absence of P – B at topological distance 6
3785 B06[P-Si] Presence/absence of P – Si at topological distance 6
3786 B06[P-X] Presence/absence of P – X at topological distance 6
3787 B06[F-F] Presence/absence of F – F at topological distance 6
3788 B06[F-Cl] Presence/absence of F – Cl at topological distance 6
3789 B06[F-Br] Presence/absence of F – Br at topological distance 6
3790 B06[F-I] Presence/absence of F – I at topological distance 6
3791 B06[F-B] Presence/absence of F – B at topological distance 6
3792 B06[F-Si] Presence/absence of F – Si at topological distance 6
3793 B06[F-X] Presence/absence of F – X at topological distance 6
3794 B06[Cl-Cl] Presence/absence of Cl – Cl at topological distance 6
3795 B06[Cl-Br] Presence/absence of Cl – Br at topological distance 6
3796 B06[Cl-I] Presence/absence of Cl – I at topological distance 6
3797 B06[Cl-B] Presence/absence of Cl – B at topological distance 6
3798 B06[Cl-Si] Presence/absence of Cl – Si at topological distance 6
3799 B06[Cl-X] Presence/absence of Cl – X at topological distance 6
3800 B06[Br-Br] Presence/absence of Br – Br at topological distance 6
3801 B06[Br-I] Presence/absence of Br – I at topological distance 6
3802 B06[Br-B] Presence/absence of Br – B at topological distance 6
3803 B06[Br-Si] Presence/absence of Br – Si at topological distance 6
3804 B06[Br-X] Presence/absence of Br – X at topological distance 6
3805 B06[I-I] Presence/absence of I – I at topological distance 6
3806 B06[I-B] Presence/absence of I – B at topological distance 6
3807 B06[I-Si] Presence/absence of I – Si at topological distance 6
3808 B06[I-X] Presence/absence of I – X at topological distance 6
3809 B06[B-B] Presence/absence of B – B at topological distance 6
3810 B06[B-Si] Presence/absence of B – Si at topological distance 6
3811 B06[B-X] Presence/absence of B – X at topological distance 6
3812 B06[Si-Si] Presence/absence of Si – Si at topological distance 6
3813 B06[Si-X] Presence/absence of Si – X at topological distance 6
3814 B06[X-X] Presence/absence of X – X at topological distance 6
3815 B07[C-C] Presence/absence of C – C at topological distance 7
3816 B07[C-N] Presence/absence of C – N at topological distance 7
3817 B07[C-O] Presence/absence of C – O at topological distance 7
3818 B07[C-S] Presence/absence of C – S at topological distance 7
3819 B07[C-P] Presence/absence of C – P at topological distance 7
3820 B07[C-F] Presence/absence of C – F at topological distance 7
3821 B07[C-Cl] Presence/absence of C – Cl at topological distance 7
3822 B07[C-Br] Presence/absence of C – Br at topological distance 7
3823 B07[C-I] Presence/absence of C – I at topological distance 7
3824 B07[C-B] Presence/absence of C – B at topological distance 7
3825 B07[C-Si] Presence/absence of C – Si at topological distance 7
3826 B07[C-X] Presence/absence of C – X at topological distance 7
3827 B07[N-N] Presence/absence of N – N at topological distance 7
3828 B07[N-O] Presence/absence of N – O at topological distance 7
3829 B07[N-S] Presence/absence of N – S at topological distance 7
3830 B07[N-P] Presence/absence of N – P at topological distance 7
3831 B07[N-F] Presence/absence of N – F at topological distance 7
3832 B07[N-Cl] Presence/absence of N – Cl at topological distance 7
3833 B07[N-Br] Presence/absence of N – Br at topological distance 7
3834 B07[N-I] Presence/absence of N – I at topological distance 7
3835 B07[N-B] Presence/absence of N – B at topological distance 7
3836 B07[N-Si] Presence/absence of N – Si at topological distance 7
3837 B07[N-X] Presence/absence of N – X at topological distance 7
3838 B07[O-O] Presence/absence of O – O at topological distance 7
3839 B07[O-S] Presence/absence of O – S at topological distance 7
3840 B07[O-P] Presence/absence of O – P at topological distance 7
3841 B07[O-F] Presence/absence of O – F at topological distance 7
3842 B07[O-Cl] Presence/absence of O – Cl at topological distance 7
3843 B07[O-Br] Presence/absence of O – Br at topological distance 7
3844 B07[O-I] Presence/absence of O – I at topological distance 7
3845 B07[O-B] Presence/absence of O – B at topological distance 7
3846 B07[O-Si] Presence/absence of O – Si at topological distance 7
3847 B07[O-X] Presence/absence of O – X at topological distance 7
3848 B07[S-S] Presence/absence of S – S at topological distance 7
3849 B07[S-P] Presence/absence of S – P at topological distance 7
3850 B07[S-F] Presence/absence of S – F at topological distance 7
3851 B07[S-Cl] Presence/absence of S – Cl at topological distance 7
3852 B07[S-Br] Presence/absence of S – Br at topological distance 7
3853 B07[S-I] Presence/absence of S – I at topological distance 7
3854 B07[S-B] Presence/absence of S – B at topological distance 7
3855 B07[S-Si] Presence/absence of S – Si at topological distance 7
3856 B07[S-X] Presence/absence of S – X at topological distance 7
3857 B07[P-P] Presence/absence of P – P at topological distance 7
3858 B07[P-F] Presence/absence of P – F at topological distance 7
3859 B07[P-Cl] Presence/absence of P – Cl at topological distance 7
3860 B07[P-Br] Presence/absence of P – Br at topological distance 7
3861 B07[P-I] Presence/absence of P – I at topological distance 7
3862 B07[P-B] Presence/absence of P – B at topological distance 7
3863 B07[P-Si] Presence/absence of P – Si at topological distance 7
3864 B07[P-X] Presence/absence of P – X at topological distance 7
3865 B07[F-F] Presence/absence of F – F at topological distance 7
3866 B07[F-Cl] Presence/absence of F – Cl at topological distance 7
3867 B07[F-Br] Presence/absence of F – Br at topological distance 7
3868 B07[F-I] Presence/absence of F – I at topological distance 7
3869 B07[F-B] Presence/absence of F – B at topological distance 7
3870 B07[F-Si] Presence/absence of F – Si at topological distance 7
3871 B07[F-X] Presence/absence of F – X at topological distance 7
3872 B07[Cl-Cl] Presence/absence of Cl – Cl at topological distance 7
3873 B07[Cl-Br] Presence/absence of Cl – Br at topological distance 7
3874 B07[Cl-I] Presence/absence of Cl – I at topological distance 7
3875 B07[Cl-B] Presence/absence of Cl – B at topological distance 7
3876 B07[Cl-Si] Presence/absence of Cl – Si at topological distance 7
3877 B07[Cl-X] Presence/absence of Cl – X at topological distance 7
3878 B07[Br-Br] Presence/absence of Br – Br at topological distance 7
3879 B07[Br-I] Presence/absence of Br – I at topological distance 7
3880 B07[Br-B] Presence/absence of Br – B at topological distance 7
3881 B07[Br-Si] Presence/absence of Br – Si at topological distance 7
3882 B07[Br-X] Presence/absence of Br – X at topological distance 7
3883 B07[I-I] Presence/absence of I – I at topological distance 7
3884 B07[I-B] Presence/absence of I – B at topological distance 7
3885 B07[I-Si] Presence/absence of I – Si at topological distance 7
3886 B07[I-X] Presence/absence of I – X at topological distance 7
3887 B07[B-B] Presence/absence of B – B at topological distance 7
3888 B07[B-Si] Presence/absence of B – Si at topological distance 7
3889 B07[B-X] Presence/absence of B – X at topological distance 7
3890 B07[Si-Si] Presence/absence of Si – Si at topological distance 7
3891 B07[Si-X] Presence/absence of Si – X at topological distance 7
3892 B07[X-X] Presence/absence of X – X at topological distance 7
3893 B08[C-C] Presence/absence of C – C at topological distance 8
3894 B08[C-N] Presence/absence of C – N at topological distance 8
3895 B08[C-O] Presence/absence of C – O at topological distance 8
3896 B08[C-S] Presence/absence of C – S at topological distance 8
3897 B08[C-P] Presence/absence of C – P at topological distance 8
3898 B08[C-F] Presence/absence of C – F at topological distance 8
3899 B08[C-Cl] Presence/absence of C – Cl at topological distance 8
3900 B08[C-Br] Presence/absence of C – Br at topological distance 8
3901 B08[C-I] Presence/absence of C – I at topological distance 8
3902 B08[C-B] Presence/absence of C – B at topological distance 8
3903 B08[C-Si] Presence/absence of C – Si at topological distance 8
3904 B08[C-X] Presence/absence of C – X at topological distance 8
3905 B08[N-N] Presence/absence of N – N at topological distance 8
3906 B08[N-O] Presence/absence of N – O at topological distance 8
3907 B08[N-S] Presence/absence of N – S at topological distance 8
3908 B08[N-P] Presence/absence of N – P at topological distance 8
3909 B08[N-F] Presence/absence of N – F at topological distance 8
3910 B08[N-Cl] Presence/absence of N – Cl at topological distance 8
3911 B08[N-Br] Presence/absence of N – Br at topological distance 8
3912 B08[N-I] Presence/absence of N – I at topological distance 8
3913 B08[N-B] Presence/absence of N – B at topological distance 8
3914 B08[N-Si] Presence/absence of N – Si at topological distance 8
3915 B08[N-X] Presence/absence of N – X at topological distance 8
3916 B08[O-O] Presence/absence of O – O at topological distance 8
3917 B08[O-S] Presence/absence of O – S at topological distance 8
3918 B08[O-P] Presence/absence of O – P at topological distance 8
3919 B08[O-F] Presence/absence of O – F at topological distance 8
3920 B08[O-Cl] Presence/absence of O – Cl at topological distance 8
3921 B08[O-Br] Presence/absence of O – Br at topological distance 8
3922 B08[O-I] Presence/absence of O – I at topological distance 8
3923 B08[O-B] Presence/absence of O – B at topological distance 8
3924 B08[O-Si] Presence/absence of O – Si at topological distance 8
3925 B08[O-X] Presence/absence of O – X at topological distance 8
3926 B08[S-S] Presence/absence of S – S at topological distance 8
3927 B08[S-P] Presence/absence of S – P at topological distance 8
3928 B08[S-F] Presence/absence of S – F at topological distance 8
3929 B08[S-Cl] Presence/absence of S – Cl at topological distance 8
3930 B08[S-Br] Presence/absence of S – Br at topological distance 8
3931 B08[S-I] Presence/absence of S – I at topological distance 8
3932 B08[S-B] Presence/absence of S – B at topological distance 8
3933 B08[S-Si] Presence/absence of S – Si at topological distance 8
3934 B08[S-X] Presence/absence of S – X at topological distance 8
3935 B08[P-P] Presence/absence of P – P at topological distance 8
3936 B08[P-F] Presence/absence of P – F at topological distance 8
3937 B08[P-Cl] Presence/absence of P – Cl at topological distance 8
3938 B08[P-Br] Presence/absence of P – Br at topological distance 8
3939 B08[P-I] Presence/absence of P – I at topological distance 8
3940 B08[P-B] Presence/absence of P – B at topological distance 8
3941 B08[P-Si] Presence/absence of P – Si at topological distance 8
3942 B08[P-X] Presence/absence of P – X at topological distance 8
3943 B08[F-F] Presence/absence of F – F at topological distance 8
3944 B08[F-Cl] Presence/absence of F – Cl at topological distance 8
3945 B08[F-Br] Presence/absence of F – Br at topological distance 8
3946 B08[F-I] Presence/absence of F – I at topological distance 8
3947 B08[F-B] Presence/absence of F – B at topological distance 8
3948 B08[F-Si] Presence/absence of F – Si at topological distance 8
3949 B08[F-X] Presence/absence of F – X at topological distance 8
3950 B08[Cl-Cl] Presence/absence of Cl – Cl at topological distance 8
3951 B08[Cl-Br] Presence/absence of Cl – Br at topological distance 8
3952 B08[Cl-I] Presence/absence of Cl – I at topological distance 8
3953 B08[Cl-B] Presence/absence of Cl – B at topological distance 8
3954 B08[Cl-Si] Presence/absence of Cl – Si at topological distance 8
3955 B08[Cl-X] Presence/absence of Cl – X at topological distance 8
3956 B08[Br-Br] Presence/absence of Br – Br at topological distance 8
3957 B08[Br-I] Presence/absence of Br – I at topological distance 8
3958 B08[Br-B] Presence/absence of Br – B at topological distance 8
3959 B08[Br-Si] Presence/absence of Br – Si at topological distance 8
3960 B08[Br-X] Presence/absence of Br – X at topological distance 8
3961 B08[I-I] Presence/absence of I – I at topological distance 8
3962 B08[I-B] Presence/absence of I – B at topological distance 8
3963 B08[I-Si] Presence/absence of I – Si at topological distance 8
3964 B08[I-X] Presence/absence of I – X at topological distance 8
3965 B08[B-B] Presence/absence of B – B at topological distance 8
3966 B08[B-Si] Presence/absence of B – Si at topological distance 8
3967 B08[B-X] Presence/absence of B – X at topological distance 8
3968 B08[Si-Si] Presence/absence of Si – Si at topological distance 8
3969 B08[Si-X] Presence/absence of Si – X at topological distance 8
3970 B08[X-X] Presence/absence of X – X at topological distance 8
3971 B09[C-C] Presence/absence of C – C at topological distance 9
3972 B09[C-N] Presence/absence of C – N at topological distance 9
3973 B09[C-O] Presence/absence of C – O at topological distance 9
3974 B09[C-S] Presence/absence of C – S at topological distance 9
3975 B09[C-P] Presence/absence of C – P at topological distance 9
3976 B09[C-F] Presence/absence of C – F at topological distance 9
3977 B09[C-Cl] Presence/absence of C – Cl at topological distance 9
3978 B09[C-Br] Presence/absence of C – Br at topological distance 9
3979 B09[C-I] Presence/absence of C – I at topological distance 9
3980 B09[C-B] Presence/absence of C – B at topological distance 9
3981 B09[C-Si] Presence/absence of C – Si at topological distance 9
3982 B09[C-X] Presence/absence of C – X at topological distance 9
3983 B09[N-N] Presence/absence of N – N at topological distance 9
3984 B09[N-O] Presence/absence of N – O at topological distance 9
3985 B09[N-S] Presence/absence of N – S at topological distance 9
3986 B09[N-P] Presence/absence of N – P at topological distance 9
3987 B09[N-F] Presence/absence of N – F at topological distance 9
3988 B09[N-Cl] Presence/absence of N – Cl at topological distance 9
3989 B09[N-Br] Presence/absence of N – Br at topological distance 9
3990 B09[N-I] Presence/absence of N – I at topological distance 9
3991 B09[N-B] Presence/absence of N – B at topological distance 9
3992 B09[N-Si] Presence/absence of N – Si at topological distance 9
3993 B09[N-X] Presence/absence of N – X at topological distance 9
3994 B09[O-O] Presence/absence of O – O at topological distance 9
3995 B09[O-S] Presence/absence of O – S at topological distance 9
3996 B09[O-P] Presence/absence of O – P at topological distance 9
3997 B09[O-F] Presence/absence of O – F at topological distance 9
3998 B09[O-Cl] Presence/absence of O – Cl at topological distance 9
3999 B09[O-Br] Presence/absence of O – Br at topological distance 9
4000 B09[O-I] Presence/absence of O – I at topological distance 9
4001 B09[O-B] Presence/absence of O – B at topological distance 9
4002 B09[O-Si] Presence/absence of O – Si at topological distance 9
4003 B09[O-X] Presence/absence of O – X at topological distance 9
4004 B09[S-S] Presence/absence of S – S at topological distance 9
4005 B09[S-P] Presence/absence of S – P at topological distance 9
4006 B09[S-F] Presence/absence of S – F at topological distance 9
4007 B09[S-Cl] Presence/absence of S – Cl at topological distance 9
4008 B09[S-Br] Presence/absence of S – Br at topological distance 9
4009 B09[S-I] Presence/absence of S – I at topological distance 9
4010 B09[S-B] Presence/absence of S – B at topological distance 9
4011 B09[S-Si] Presence/absence of S – Si at topological distance 9
4012 B09[S-X] Presence/absence of S – X at topological distance 9
4013 B09[P-P] Presence/absence of P – P at topological distance 9
4014 B09[P-F] Presence/absence of P – F at topological distance 9
4015 B09[P-Cl] Presence/absence of P – Cl at topological distance 9
4016 B09[P-Br] Presence/absence of P – Br at topological distance 9
4017 B09[P-I] Presence/absence of P – I at topological distance 9
4018 B09[P-B] Presence/absence of P – B at topological distance 9
4019 B09[P-Si] Presence/absence of P – Si at topological distance 9
4020 B09[P-X] Presence/absence of P – X at topological distance 9
4021 B09[F-F] Presence/absence of F – F at topological distance 9
4022 B09[F-Cl] Presence/absence of F – Cl at topological distance 9
4023 B09[F-Br] Presence/absence of F – Br at topological distance 9
4024 B09[F-I] Presence/absence of F – I at topological distance 9
4025 B09[F-B] Presence/absence of F – B at topological distance 9
4026 B09[F-Si] Presence/absence of F – Si at topological distance 9
4027 B09[F-X] Presence/absence of F – X at topological distance 9
4028 B09[Cl-Cl] Presence/absence of Cl – Cl at topological distance 9
4029 B09[Cl-Br] Presence/absence of Cl – Br at topological distance 9
4030 B09[Cl-I] Presence/absence of Cl – I at topological distance 9
4031 B09[Cl-B] Presence/absence of Cl – B at topological distance 9
4032 B09[Cl-Si] Presence/absence of Cl – Si at topological distance 9
4033 B09[Cl-X] Presence/absence of Cl – X at topological distance 9
4034 B09[Br-Br] Presence/absence of Br – Br at topological distance 9
4035 B09[Br-I] Presence/absence of Br – I at topological distance 9
4036 B09[Br-B] Presence/absence of Br – B at topological distance 9
4037 B09[Br-Si] Presence/absence of Br – Si at topological distance 9
4038 B09[Br-X] Presence/absence of Br – X at topological distance 9
4039 B09[I-I] Presence/absence of I – I at topological distance 9
4040 B09[I-B] Presence/absence of I – B at topological distance 9
4041 B09[I-Si] Presence/absence of I – Si at topological distance 9
4042 B09[I-X] Presence/absence of I – X at topological distance 9
4043 B09[B-B] Presence/absence of B – B at topological distance 9
4044 B09[B-Si] Presence/absence of B – Si at topological distance 9
4045 B09[B-X] Presence/absence of B – X at topological distance 9
4046 B09[Si-Si] Presence/absence of Si – Si at topological distance 9
4047 B09[Si-X] Presence/absence of Si – X at topological distance 9
4048 B09[X-X] Presence/absence of X – X at topological distance 9
4049 B10[C-C] Presence/absence of C – C at topological distance 10
4050 B10[C-N] Presence/absence of C – N at topological distance 10
4051 B10[C-O] Presence/absence of C – O at topological distance 10
4052 B10[C-S] Presence/absence of C – S at topological distance 10
4053 B10[C-P] Presence/absence of C – P at topological distance 10
4054 B10[C-F] Presence/absence of C – F at topological distance 10
4055 B10[C-Cl] Presence/absence of C – Cl at topological distance 10
4056 B10[C-Br] Presence/absence of C – Br at topological distance 10
4057 B10[C-I] Presence/absence of C – I at topological distance 10
4058 B10[C-B] Presence/absence of C – B at topological distance 10
4059 B10[C-Si] Presence/absence of C – Si at topological distance 10
4060 B10[C-X] Presence/absence of C – X at topological distance 10
4061 B10[N-N] Presence/absence of N – N at topological distance 10
4062 B10[N-O] Presence/absence of N – O at topological distance 10
4063 B10[N-S] Presence/absence of N – S at topological distance 10
4064 B10[N-P] Presence/absence of N – P at topological distance 10
4065 B10[N-F] Presence/absence of N – F at topological distance 10
4066 B10[N-Cl] Presence/absence of N – Cl at topological distance 10
4067 B10[N-Br] Presence/absence of N – Br at topological distance 10
4068 B10[N-I] Presence/absence of N – I at topological distance 10
4069 B10[N-B] Presence/absence of N – B at topological distance 10
4070 B10[N-Si] Presence/absence of N – Si at topological distance 10
4071 B10[N-X] Presence/absence of N – X at topological distance 10
4072 B10[O-O] Presence/absence of O – O at topological distance 10
4073 B10[O-S] Presence/absence of O – S at topological distance 10
4074 B10[O-P] Presence/absence of O – P at topological distance 10
4075 B10[O-F] Presence/absence of O – F at topological distance 10
4076 B10[O-Cl] Presence/absence of O – Cl at topological distance 10
4077 B10[O-Br] Presence/absence of O – Br at topological distance 10
4078 B10[O-I] Presence/absence of O – I at topological distance 10
4079 B10[O-B] Presence/absence of O – B at topological distance 10
4080 B10[O-Si] Presence/absence of O – Si at topological distance 10
4081 B10[O-X] Presence/absence of O – X at topological distance 10
4082 B10[S-S] Presence/absence of S – S at topological distance 10
4083 B10[S-P] Presence/absence of S – P at topological distance 10
4084 B10[S-F] Presence/absence of S – F at topological distance 10
4085 B10[S-Cl] Presence/absence of S – Cl at topological distance 10
4086 B10[S-Br] Presence/absence of S – Br at topological distance 10
4087 B10[S-I] Presence/absence of S – I at topological distance 10
4088 B10[S-B] Presence/absence of S – B at topological distance 10
4089 B10[S-Si] Presence/absence of S – Si at topological distance 10
4090 B10[S-X] Presence/absence of S – X at topological distance 10
4091 B10[P-P] Presence/absence of P – P at topological distance 10
4092 B10[P-F] Presence/absence of P – F at topological distance 10
4093 B10[P-Cl] Presence/absence of P – Cl at topological distance 10
4094 B10[P-Br] Presence/absence of P – Br at topological distance 10
4095 B10[P-I] Presence/absence of P – I at topological distance 10
4096 B10[P-B] Presence/absence of P – B at topological distance 10
4097 B10[P-Si] Presence/absence of P – Si at topological distance 10
4098 B10[P-X] Presence/absence of P – X at topological distance 10
4099 B10[F-F] Presence/absence of F – F at topological distance 10
4100 B10[F-Cl] Presence/absence of F – Cl at topological distance 10
4101 B10[F-Br] Presence/absence of F – Br at topological distance 10
4102 B10[F-I] Presence/absence of F – I at topological distance 10
4103 B10[F-B] Presence/absence of F – B at topological distance 10
4104 B10[F-Si] Presence/absence of F – Si at topological distance 10
4105 B10[F-X] Presence/absence of F – X at topological distance 10
4106 B10[Cl-Cl] Presence/absence of Cl – Cl at topological distance 10
4107 B10[Cl-Br] Presence/absence of Cl – Br at topological distance 10
4108 B10[Cl-I] Presence/absence of Cl – I at topological distance 10
4109 B10[Cl-B] Presence/absence of Cl – B at topological distance 10
4110 B10[Cl-Si] Presence/absence of Cl – Si at topological distance 10
4111 B10[Cl-X] Presence/absence of Cl – X at topological distance 10
4112 B10[Br-Br] Presence/absence of Br – Br at topological distance 10
4113 B10[Br-I] Presence/absence of Br – I at topological distance 10
4114 B10[Br-B] Presence/absence of Br – B at topological distance 10
4115 B10[Br-Si] Presence/absence of Br – Si at topological distance 10
4116 B10[Br-X] Presence/absence of Br – X at topological distance 10
4117 B10[I-I] Presence/absence of I – I at topological distance 10
4118 B10[I-B] Presence/absence of I – B at topological distance 10
4119 B10[I-Si] Presence/absence of I – Si at topological distance 10
4120 B10[I-X] Presence/absence of I – X at topological distance 10
4121 B10[B-B] Presence/absence of B – B at topological distance 10
4122 B10[B-Si] Presence/absence of B – Si at topological distance 10
4123 B10[B-X] Presence/absence of B – X at topological distance 10
4124 B10[Si-Si] Presence/absence of Si – Si at topological distance 10
4125 B10[Si-X] Presence/absence of Si – X at topological distance 10
4126 B10[X-X] Presence/absence of X – X at topological distance 10
4127 F01[C-C] Frequency of C – C at topological distance 1
4128 F01[C-N] Frequency of C – N at topological distance 1
4129 F01[C-O] Frequency of C – O at topological distance 1
4130 F01[C-S] Frequency of C – S at topological distance 1
4131 F01[C-P] Frequency of C – P at topological distance 1
4132 F01[C-F] Frequency of C – F at topological distance 1
4133 F01[C-Cl] Frequency of C – Cl at topological distance 1
4134 F01[C-Br] Frequency of C – Br at topological distance 1
4135 F01[C-I] Frequency of C – I at topological distance 1
4136 F01[C-B] Frequency of C – B at topological distance 1
4137 F01[C-Si] Frequency of C – Si at topological distance 1
4138 F01[C-X] Frequency of C – X at topological distance 1
4139 F01[N-N] Frequency of N – N at topological distance 1
4140 F01[N-O] Frequency of N – O at topological distance 1
4141 F01[N-S] Frequency of N – S at topological distance 1
4142 F01[N-P] Frequency of N – P at topological distance 1
4143 F01[N-F] Frequency of N – F at topological distance 1
4144 F01[N-Cl] Frequency of N – Cl at topological distance 1
4145 F01[N-Br] Frequency of N – Br at topological distance 1
4146 F01[N-I] Frequency of N – I at topological distance 1
4147 F01[N-B] Frequency of N – B at topological distance 1
4148 F01[N-Si] Frequency of N – Si at topological distance 1
4149 F01[N-X] Frequency of N – X at topological distance 1
4150 F01[O-O] Frequency of O – O at topological distance 1
4151 F01[O-S] Frequency of O – S at topological distance 1
4152 F01[O-P] Frequency of O – P at topological distance 1
4153 F01[O-F] Frequency of O – F at topological distance 1
4154 F01[O-Cl] Frequency of O – Cl at topological distance 1
4155 F01[O-Br] Frequency of O – Br at topological distance 1
4156 F01[O-I] Frequency of O – I at topological distance 1
4157 F01[O-B] Frequency of O – B at topological distance 1
4158 F01[O-Si] Frequency of O – Si at topological distance 1
4159 F01[O-X] Frequency of O – X at topological distance 1
4160 F01[S-S] Frequency of S – S at topological distance 1
4161 F01[S-P] Frequency of S – P at topological distance 1
4162 F01[S-F] Frequency of S – F at topological distance 1
4163 F01[S-Cl] Frequency of S – Cl at topological distance 1
4164 F01[S-Br] Frequency of S – Br at topological distance 1
4165 F01[S-I] Frequency of S – I at topological distance 1
4166 F01[S-B] Frequency of S – B at topological distance 1
4167 F01[S-Si] Frequency of S – Si at topological distance 1
4168 F01[S-X] Frequency of S – X at topological distance 1
4169 F01[P-P] Frequency of P – P at topological distance 1
4170 F01[P-F] Frequency of P – F at topological distance 1
4171 F01[P-Cl] Frequency of P – Cl at topological distance 1
4172 F01[P-Br] Frequency of P – Br at topological distance 1
4173 F01[P-I] Frequency of P – I at topological distance 1
4174 F01[P-B] Frequency of P – B at topological distance 1
4175 F01[P-Si] Frequency of P – Si at topological distance 1
4176 F01[P-X] Frequency of P – X at topological distance 1
4177 F01[F-F] Frequency of F – F at topological distance 1
4178 F01[F-Cl] Frequency of F – Cl at topological distance 1
4179 F01[F-Br] Frequency of F – Br at topological distance 1
4180 F01[F-I] Frequency of F – I at topological distance 1
4181 F01[F-B] Frequency of F – B at topological distance 1
4182 F01[F-Si] Frequency of F – Si at topological distance 1
4183 F01[F-X] Frequency of F – X at topological distance 1
4184 F01[Cl-Cl] Frequency of Cl – Cl at topological distance 1
4185 F01[Cl-Br] Frequency of Cl – Br at topological distance 1
4186 F01[Cl-I] Frequency of Cl – I at topological distance 1
4187 F01[Cl-B] Frequency of Cl – B at topological distance 1
4188 F01[Cl-Si] Frequency of Cl – Si at topological distance 1
4189 F01[Cl-X] Frequency of Cl – X at topological distance 1
4190 F01[Br-Br] Frequency of Br – Br at topological distance 1
4191 F01[Br-I] Frequency of Br – I at topological distance 1
4192 F01[Br-B] Frequency of Br – B at topological distance 1
4193 F01[Br-Si] Frequency of Br – Si at topological distance 1
4194 F01[Br-X] Frequency of Br – X at topological distance 1
4195 F01[I-I] Frequency of I – I at topological distance 1
4196 F01[I-B] Frequency of I – B at topological distance 1
4197 F01[I-Si] Frequency of I – Si at topological distance 1
4198 F01[I-X] Frequency of I – X at topological distance 1
4199 F01[B-B] Frequency of B – B at topological distance 1
4200 F01[B-Si] Frequency of B – Si at topological distance 1
4201 F01[B-X] Frequency of B – X at topological distance 1
4202 F01[Si-Si] Frequency of Si – Si at topological distance 1
4203 F01[Si-X] Frequency of Si – X at topological distance 1
4204 F01[X-X] Frequency of X – X at topological distance 1
4205 F02[C-C] Frequency of C – C at topological distance 2
4206 F02[C-N] Frequency of C – N at topological distance 2
4207 F02[C-O] Frequency of C – O at topological distance 2
4208 F02[C-S] Frequency of C – S at topological distance 2
4209 F02[C-P] Frequency of C – P at topological distance 2
4210 F02[C-F] Frequency of C – F at topological distance 2
4211 F02[C-Cl] Frequency of C – Cl at topological distance 2
4212 F02[C-Br] Frequency of C – Br at topological distance 2
4213 F02[C-I] Frequency of C – I at topological distance 2
4214 F02[C-B] Frequency of C – B at topological distance 2
4215 F02[C-Si] Frequency of C – Si at topological distance 2
4216 F02[C-X] Frequency of C – X at topological distance 2
4217 F02[N-N] Frequency of N – N at topological distance 2
4218 F02[N-O] Frequency of N – O at topological distance 2
4219 F02[N-S] Frequency of N – S at topological distance 2
4220 F02[N-P] Frequency of N – P at topological distance 2
4221 F02[N-F] Frequency of N – F at topological distance 2
4222 F02[N-Cl] Frequency of N – Cl at topological distance 2
4223 F02[N-Br] Frequency of N – Br at topological distance 2
4224 F02[N-I] Frequency of N – I at topological distance 2
4225 F02[N-B] Frequency of N – B at topological distance 2
4226 F02[N-Si] Frequency of N – Si at topological distance 2
4227 F02[N-X] Frequency of N – X at topological distance 2
4228 F02[O-O] Frequency of O – O at topological distance 2
4229 F02[O-S] Frequency of O – S at topological distance 2
4230 F02[O-P] Frequency of O – P at topological distance 2
4231 F02[O-F] Frequency of O – F at topological distance 2
4232 F02[O-Cl] Frequency of O – Cl at topological distance 2
4233 F02[O-Br] Frequency of O – Br at topological distance 2
4234 F02[O-I] Frequency of O – I at topological distance 2
4235 F02[O-B] Frequency of O – B at topological distance 2
4236 F02[O-Si] Frequency of O – Si at topological distance 2
4237 F02[O-X] Frequency of O – X at topological distance 2
4238 F02[S-S] Frequency of S – S at topological distance 2
4239 F02[S-P] Frequency of S – P at topological distance 2
4240 F02[S-F] Frequency of S – F at topological distance 2
4241 F02[S-Cl] Frequency of S – Cl at topological distance 2
4242 F02[S-Br] Frequency of S – Br at topological distance 2
4243 F02[S-I] Frequency of S – I at topological distance 2
4244 F02[S-B] Frequency of S – B at topological distance 2
4245 F02[S-Si] Frequency of S – Si at topological distance 2
4246 F02[S-X] Frequency of S – X at topological distance 2
4247 F02[P-P] Frequency of P – P at topological distance 2
4248 F02[P-F] Frequency of P – F at topological distance 2
4249 F02[P-Cl] Frequency of P – Cl at topological distance 2
4250 F02[P-Br] Frequency of P – Br at topological distance 2
4251 F02[P-I] Frequency of P – I at topological distance 2
4252 F02[P-B] Frequency of P – B at topological distance 2
4253 F02[P-Si] Frequency of P – Si at topological distance 2
4254 F02[P-X] Frequency of P – X at topological distance 2
4255 F02[F-F] Frequency of F – F at topological distance 2
4256 F02[F-Cl] Frequency of F – Cl at topological distance 2
4257 F02[F-Br] Frequency of F – Br at topological distance 2
4258 F02[F-I] Frequency of F – I at topological distance 2
4259 F02[F-B] Frequency of F – B at topological distance 2
4260 F02[F-Si] Frequency of F – Si at topological distance 2
4261 F02[F-X] Frequency of F – X at topological distance 2
4262 F02[Cl-Cl] Frequency of Cl – Cl at topological distance 2
4263 F02[Cl-Br] Frequency of Cl – Br at topological distance 2
4264 F02[Cl-I] Frequency of Cl – I at topological distance 2
4265 F02[Cl-B] Frequency of Cl – B at topological distance 2
4266 F02[Cl-Si] Frequency of Cl – Si at topological distance 2
4267 F02[Cl-X] Frequency of Cl – X at topological distance 2
4268 F02[Br-Br] Frequency of Br – Br at topological distance 2
4269 F02[Br-I] Frequency of Br – I at topological distance 2
4270 F02[Br-B] Frequency of Br – B at topological distance 2
4271 F02[Br-Si] Frequency of Br – Si at topological distance 2
4272 F02[Br-X] Frequency of Br – X at topological distance 2
4273 F02[I-I] Frequency of I – I at topological distance 2
4274 F02[I-B] Frequency of I – B at topological distance 2
4275 F02[I-Si] Frequency of I – Si at topological distance 2
4276 F02[I-X] Frequency of I – X at topological distance 2
4277 F02[B-B] Frequency of B – B at topological distance 2
4278 F02[B-Si] Frequency of B – Si at topological distance 2
4279 F02[B-X] Frequency of B – X at topological distance 2
4280 F02[Si-Si] Frequency of Si – Si at topological distance 2
4281 F02[Si-X] Frequency of Si – X at topological distance 2
4282 F02[X-X] Frequency of X – X at topological distance 2
4283 F03[C-C] Frequency of C – C at topological distance 3
4284 F03[C-N] Frequency of C – N at topological distance 3
4285 F03[C-O] Frequency of C – O at topological distance 3
4286 F03[C-S] Frequency of C – S at topological distance 3
4287 F03[C-P] Frequency of C – P at topological distance 3
4288 F03[C-F] Frequency of C – F at topological distance 3
4289 F03[C-Cl] Frequency of C – Cl at topological distance 3
4290 F03[C-Br] Frequency of C – Br at topological distance 3
4291 F03[C-I] Frequency of C – I at topological distance 3
4292 F03[C-B] Frequency of C – B at topological distance 3
4293 F03[C-Si] Frequency of C – Si at topological distance 3
4294 F03[C-X] Frequency of C – X at topological distance 3
4295 F03[N-N] Frequency of N – N at topological distance 3
4296 F03[N-O] Frequency of N – O at topological distance 3
4297 F03[N-S] Frequency of N – S at topological distance 3
4298 F03[N-P] Frequency of N – P at topological distance 3
4299 F03[N-F] Frequency of N – F at topological distance 3
4300 F03[N-Cl] Frequency of N – Cl at topological distance 3
4301 F03[N-Br] Frequency of N – Br at topological distance 3
4302 F03[N-I] Frequency of N – I at topological distance 3
4303 F03[N-B] Frequency of N – B at topological distance 3
4304 F03[N-Si] Frequency of N – Si at topological distance 3
4305 F03[N-X] Frequency of N – X at topological distance 3
4306 F03[O-O] Frequency of O – O at topological distance 3
4307 F03[O-S] Frequency of O – S at topological distance 3
4308 F03[O-P] Frequency of O – P at topological distance 3
4309 F03[O-F] Frequency of O – F at topological distance 3
4310 F03[O-Cl] Frequency of O – Cl at topological distance 3
4311 F03[O-Br] Frequency of O – Br at topological distance 3
4312 F03[O-I] Frequency of O – I at topological distance 3
4313 F03[O-B] Frequency of O – B at topological distance 3
4314 F03[O-Si] Frequency of O – Si at topological distance 3
4315 F03[O-X] Frequency of O – X at topological distance 3
4316 F03[S-S] Frequency of S – S at topological distance 3
4317 F03[S-P] Frequency of S – P at topological distance 3
4318 F03[S-F] Frequency of S – F at topological distance 3
4319 F03[S-Cl] Frequency of S – Cl at topological distance 3
4320 F03[S-Br] Frequency of S – Br at topological distance 3
4321 F03[S-I] Frequency of S – I at topological distance 3
4322 F03[S-B] Frequency of S – B at topological distance 3
4323 F03[S-Si] Frequency of S – Si at topological distance 3
4324 F03[S-X] Frequency of S – X at topological distance 3
4325 F03[P-P] Frequency of P – P at topological distance 3
4326 F03[P-F] Frequency of P – F at topological distance 3
4327 F03[P-Cl] Frequency of P – Cl at topological distance 3
4328 F03[P-Br] Frequency of P – Br at topological distance 3
4329 F03[P-I] Frequency of P – I at topological distance 3
4330 F03[P-B] Frequency of P – B at topological distance 3
4331 F03[P-Si] Frequency of P – Si at topological distance 3
4332 F03[P-X] Frequency of P – X at topological distance 3
4333 F03[F-F] Frequency of F – F at topological distance 3
4334 F03[F-Cl] Frequency of F – Cl at topological distance 3
4335 F03[F-Br] Frequency of F – Br at topological distance 3
4336 F03[F-I] Frequency of F – I at topological distance 3
4337 F03[F-B] Frequency of F – B at topological distance 3
4338 F03[F-Si] Frequency of F – Si at topological distance 3
4339 F03[F-X] Frequency of F – X at topological distance 3
4340 F03[Cl-Cl] Frequency of Cl – Cl at topological distance 3
4341 F03[Cl-Br] Frequency of Cl – Br at topological distance 3
4342 F03[Cl-I] Frequency of Cl – I at topological distance 3
4343 F03[Cl-B] Frequency of Cl – B at topological distance 3
4344 F03[Cl-Si] Frequency of Cl – Si at topological distance 3
4345 F03[Cl-X] Frequency of Cl – X at topological distance 3
4346 F03[Br-Br] Frequency of Br – Br at topological distance 3
4347 F03[Br-I] Frequency of Br – I at topological distance 3
4348 F03[Br-B] Frequency of Br – B at topological distance 3
4349 F03[Br-Si] Frequency of Br – Si at topological distance 3
4350 F03[Br-X] Frequency of Br – X at topological distance 3
4351 F03[I-I] Frequency of I – I at topological distance 3
4352 F03[I-B] Frequency of I – B at topological distance 3
4353 F03[I-Si] Frequency of I – Si at topological distance 3
4354 F03[I-X] Frequency of I – X at topological distance 3
4355 F03[B-B] Frequency of B – B at topological distance 3
4356 F03[B-Si] Frequency of B – Si at topological distance 3
4357 F03[B-X] Frequency of B – X at topological distance 3
4358 F03[Si-Si] Frequency of Si – Si at topological distance 3
4359 F03[Si-X] Frequency of Si – X at topological distance 3
4360 F03[X-X] Frequency of X – X at topological distance 3
4361 F04[C-C] Frequency of C – C at topological distance 4
4362 F04[C-N] Frequency of C – N at topological distance 4
4363 F04[C-O] Frequency of C – O at topological distance 4
4364 F04[C-S] Frequency of C – S at topological distance 4
4365 F04[C-P] Frequency of C – P at topological distance 4
4366 F04[C-F] Frequency of C – F at topological distance 4
4367 F04[C-Cl] Frequency of C – Cl at topological distance 4
4368 F04[C-Br] Frequency of C – Br at topological distance 4
4369 F04[C-I] Frequency of C – I at topological distance 4
4370 F04[C-B] Frequency of C – B at topological distance 4
4371 F04[C-Si] Frequency of C – Si at topological distance 4
4372 F04[C-X] Frequency of C – X at topological distance 4
4373 F04[N-N] Frequency of N – N at topological distance 4
4374 F04[N-O] Frequency of N – O at topological distance 4
4375 F04[N-S] Frequency of N – S at topological distance 4
4376 F04[N-P] Frequency of N – P at topological distance 4
4377 F04[N-F] Frequency of N – F at topological distance 4
4378 F04[N-Cl] Frequency of N – Cl at topological distance 4
4379 F04[N-Br] Frequency of N – Br at topological distance 4
4380 F04[N-I] Frequency of N – I at topological distance 4
4381 F04[N-B] Frequency of N – B at topological distance 4
4382 F04[N-Si] Frequency of N – Si at topological distance 4
4383 F04[N-X] Frequency of N – X at topological distance 4
4384 F04[O-O] Frequency of O – O at topological distance 4
4385 F04[O-S] Frequency of O – S at topological distance 4
4386 F04[O-P] Frequency of O – P at topological distance 4
4387 F04[O-F] Frequency of O – F at topological distance 4
4388 F04[O-Cl] Frequency of O – Cl at topological distance 4
4389 F04[O-Br] Frequency of O – Br at topological distance 4
4390 F04[O-I] Frequency of O – I at topological distance 4
4391 F04[O-B] Frequency of O – B at topological distance 4
4392 F04[O-Si] Frequency of O – Si at topological distance 4
4393 F04[O-X] Frequency of O – X at topological distance 4
4394 F04[S-S] Frequency of S – S at topological distance 4
4395 F04[S-P] Frequency of S – P at topological distance 4
4396 F04[S-F] Frequency of S – F at topological distance 4
4397 F04[S-Cl] Frequency of S – Cl at topological distance 4
4398 F04[S-Br] Frequency of S – Br at topological distance 4
4399 F04[S-I] Frequency of S – I at topological distance 4
4400 F04[S-B] Frequency of S – B at topological distance 4
4401 F04[S-Si] Frequency of S – Si at topological distance 4
4402 F04[S-X] Frequency of S – X at topological distance 4
4403 F04[P-P] Frequency of P – P at topological distance 4
4404 F04[P-F] Frequency of P – F at topological distance 4
4405 F04[P-Cl] Frequency of P – Cl at topological distance 4
4406 F04[P-Br] Frequency of P – Br at topological distance 4
4407 F04[P-I] Frequency of P – I at topological distance 4
4408 F04[P-B] Frequency of P – B at topological distance 4
4409 F04[P-Si] Frequency of P – Si at topological distance 4
4410 F04[P-X] Frequency of P – X at topological distance 4
4411 F04[F-F] Frequency of F – F at topological distance 4
4412 F04[F-Cl] Frequency of F – Cl at topological distance 4
4413 F04[F-Br] Frequency of F – Br at topological distance 4
4414 F04[F-I] Frequency of F – I at topological distance 4
4415 F04[F-B] Frequency of F – B at topological distance 4
4416 F04[F-Si] Frequency of F – Si at topological distance 4
4417 F04[F-X] Frequency of F – X at topological distance 4
4418 F04[Cl-Cl] Frequency of Cl – Cl at topological distance 4
4419 F04[Cl-Br] Frequency of Cl – Br at topological distance 4
4420 F04[Cl-I] Frequency of Cl – I at topological distance 4
4421 F04[Cl-B] Frequency of Cl – B at topological distance 4
4422 F04[Cl-Si] Frequency of Cl – Si at topological distance 4
4423 F04[Cl-X] Frequency of Cl – X at topological distance 4
4424 F04[Br-Br] Frequency of Br – Br at topological distance 4
4425 F04[Br-I] Frequency of Br – I at topological distance 4
4426 F04[Br-B] Frequency of Br – B at topological distance 4
4427 F04[Br-Si] Frequency of Br – Si at topological distance 4
4428 F04[Br-X] Frequency of Br – X at topological distance 4
4429 F04[I-I] Frequency of I – I at topological distance 4
4430 F04[I-B] Frequency of I – B at topological distance 4
4431 F04[I-Si] Frequency of I – Si at topological distance 4
4432 F04[I-X] Frequency of I – X at topological distance 4
4433 F04[B-B] Frequency of B – B at topological distance 4
4434 F04[B-Si] Frequency of B – Si at topological distance 4
4435 F04[B-X] Frequency of B – X at topological distance 4
4436 F04[Si-Si] Frequency of Si – Si at topological distance 4
4437 F04[Si-X] Frequency of Si – X at topological distance 4
4438 F04[X-X] Frequency of X – X at topological distance 4
4439 F05[C-C] Frequency of C – C at topological distance 5
4440 F05[C-N] Frequency of C – N at topological distance 5
4441 F05[C-O] Frequency of C – O at topological distance 5
4442 F05[C-S] Frequency of C – S at topological distance 5
4443 F05[C-P] Frequency of C – P at topological distance 5
4444 F05[C-F] Frequency of C – F at topological distance 5
4445 F05[C-Cl] Frequency of C – Cl at topological distance 5
4446 F05[C-Br] Frequency of C – Br at topological distance 5
4447 F05[C-I] Frequency of C – I at topological distance 5
4448 F05[C-B] Frequency of C – B at topological distance 5
4449 F05[C-Si] Frequency of C – Si at topological distance 5
4450 F05[C-X] Frequency of C – X at topological distance 5
4451 F05[N-N] Frequency of N – N at topological distance 5
4452 F05[N-O] Frequency of N – O at topological distance 5
4453 F05[N-S] Frequency of N – S at topological distance 5
4454 F05[N-P] Frequency of N – P at topological distance 5
4455 F05[N-F] Frequency of N – F at topological distance 5
4456 F05[N-Cl] Frequency of N – Cl at topological distance 5
4457 F05[N-Br] Frequency of N – Br at topological distance 5
4458 F05[N-I] Frequency of N – I at topological distance 5
4459 F05[N-B] Frequency of N – B at topological distance 5
4460 F05[N-Si] Frequency of N – Si at topological distance 5
4461 F05[N-X] Frequency of N – X at topological distance 5
4462 F05[O-O] Frequency of O – O at topological distance 5
4463 F05[O-S] Frequency of O – S at topological distance 5
4464 F05[O-P] Frequency of O – P at topological distance 5
4465 F05[O-F] Frequency of O – F at topological distance 5
4466 F05[O-Cl] Frequency of O – Cl at topological distance 5
4467 F05[O-Br] Frequency of O – Br at topological distance 5
4468 F05[O-I] Frequency of O – I at topological distance 5
4469 F05[O-B] Frequency of O – B at topological distance 5
4470 F05[O-Si] Frequency of O – Si at topological distance 5
4471 F05[O-X] Frequency of O – X at topological distance 5
4472 F05[S-S] Frequency of S – S at topological distance 5
4473 F05[S-P] Frequency of S – P at topological distance 5
4474 F05[S-F] Frequency of S – F at topological distance 5
4475 F05[S-Cl] Frequency of S – Cl at topological distance 5
4476 F05[S-Br] Frequency of S – Br at topological distance 5
4477 F05[S-I] Frequency of S – I at topological distance 5
4478 F05[S-B] Frequency of S – B at topological distance 5
4479 F05[S-Si] Frequency of S – Si at topological distance 5
4480 F05[S-X] Frequency of S – X at topological distance 5
4481 F05[P-P] Frequency of P – P at topological distance 5
4482 F05[P-F] Frequency of P – F at topological distance 5
4483 F05[P-Cl] Frequency of P – Cl at topological distance 5
4484 F05[P-Br] Frequency of P – Br at topological distance 5
4485 F05[P-I] Frequency of P – I at topological distance 5
4486 F05[P-B] Frequency of P – B at topological distance 5
4487 F05[P-Si] Frequency of P – Si at topological distance 5
4488 F05[P-X] Frequency of P – X at topological distance 5
4489 F05[F-F] Frequency of F – F at topological distance 5
4490 F05[F-Cl] Frequency of F – Cl at topological distance 5
4491 F05[F-Br] Frequency of F – Br at topological distance 5
4492 F05[F-I] Frequency of F – I at topological distance 5
4493 F05[F-B] Frequency of F – B at topological distance 5
4494 F05[F-Si] Frequency of F – Si at topological distance 5
4495 F05[F-X] Frequency of F – X at topological distance 5
4496 F05[Cl-Cl] Frequency of Cl – Cl at topological distance 5
4497 F05[Cl-Br] Frequency of Cl – Br at topological distance 5
4498 F05[Cl-I] Frequency of Cl – I at topological distance 5
4499 F05[Cl-B] Frequency of Cl – B at topological distance 5
4500 F05[Cl-Si] Frequency of Cl – Si at topological distance 5
4501 F05[Cl-X] Frequency of Cl – X at topological distance 5
4502 F05[Br-Br] Frequency of Br – Br at topological distance 5
4503 F05[Br-I] Frequency of Br – I at topological distance 5
4504 F05[Br-B] Frequency of Br – B at topological distance 5
4505 F05[Br-Si] Frequency of Br – Si at topological distance 5
4506 F05[Br-X] Frequency of Br – X at topological distance 5
4507 F05[I-I] Frequency of I – I at topological distance 5
4508 F05[I-B] Frequency of I – B at topological distance 5
4509 F05[I-Si] Frequency of I – Si at topological distance 5
4510 F05[I-X] Frequency of I – X at topological distance 5
4511 F05[B-B] Frequency of B – B at topological distance 5
4512 F05[B-Si] Frequency of B – Si at topological distance 5
4513 F05[B-X] Frequency of B – X at topological distance 5
4514 F05[Si-Si] Frequency of Si – Si at topological distance 5
4515 F05[Si-X] Frequency of Si – X at topological distance 5
4516 F05[X-X] Frequency of X – X at topological distance 5
4517 F06[C-C] Frequency of C – C at topological distance 6
4518 F06[C-N] Frequency of C – N at topological distance 6
4519 F06[C-O] Frequency of C – O at topological distance 6
4520 F06[C-S] Frequency of C – S at topological distance 6
4521 F06[C-P] Frequency of C – P at topological distance 6
4522 F06[C-F] Frequency of C – F at topological distance 6
4523 F06[C-Cl] Frequency of C – Cl at topological distance 6
4524 F06[C-Br] Frequency of C – Br at topological distance 6
4525 F06[C-I] Frequency of C – I at topological distance 6
4526 F06[C-B] Frequency of C – B at topological distance 6
4527 F06[C-Si] Frequency of C – Si at topological distance 6
4528 F06[C-X] Frequency of C – X at topological distance 6
4529 F06[N-N] Frequency of N – N at topological distance 6
4530 F06[N-O] Frequency of N – O at topological distance 6
4531 F06[N-S] Frequency of N – S at topological distance 6
4532 F06[N-P] Frequency of N – P at topological distance 6
4533 F06[N-F] Frequency of N – F at topological distance 6
4534 F06[N-Cl] Frequency of N – Cl at topological distance 6
4535 F06[N-Br] Frequency of N – Br at topological distance 6
4536 F06[N-I] Frequency of N – I at topological distance 6
4537 F06[N-B] Frequency of N – B at topological distance 6
4538 F06[N-Si] Frequency of N – Si at topological distance 6
4539 F06[N-X] Frequency of N – X at topological distance 6
4540 F06[O-O] Frequency of O – O at topological distance 6
4541 F06[O-S] Frequency of O – S at topological distance 6
4542 F06[O-P] Frequency of O – P at topological distance 6
4543 F06[O-F] Frequency of O – F at topological distance 6
4544 F06[O-Cl] Frequency of O – Cl at topological distance 6
4545 F06[O-Br] Frequency of O – Br at topological distance 6
4546 F06[O-I] Frequency of O – I at topological distance 6
4547 F06[O-B] Frequency of O – B at topological distance 6
4548 F06[O-Si] Frequency of O – Si at topological distance 6
4549 F06[O-X] Frequency of O – X at topological distance 6
4550 F06[S-S] Frequency of S – S at topological distance 6
4551 F06[S-P] Frequency of S – P at topological distance 6
4552 F06[S-F] Frequency of S – F at topological distance 6
4553 F06[S-Cl] Frequency of S – Cl at topological distance 6
4554 F06[S-Br] Frequency of S – Br at topological distance 6
4555 F06[S-I] Frequency of S – I at topological distance 6
4556 F06[S-B] Frequency of S – B at topological distance 6
4557 F06[S-Si] Frequency of S – Si at topological distance 6
4558 F06[S-X] Frequency of S – X at topological distance 6
4559 F06[P-P] Frequency of P – P at topological distance 6
4560 F06[P-F] Frequency of P – F at topological distance 6
4561 F06[P-Cl] Frequency of P – Cl at topological distance 6
4562 F06[P-Br] Frequency of P – Br at topological distance 6
4563 F06[P-I] Frequency of P – I at topological distance 6
4564 F06[P-B] Frequency of P – B at topological distance 6
4565 F06[P-Si] Frequency of P – Si at topological distance 6
4566 F06[P-X] Frequency of P – X at topological distance 6
4567 F06[F-F] Frequency of F – F at topological distance 6
4568 F06[F-Cl] Frequency of F – Cl at topological distance 6
4569 F06[F-Br] Frequency of F – Br at topological distance 6
4570 F06[F-I] Frequency of F – I at topological distance 6
4571 F06[F-B] Frequency of F – B at topological distance 6
4572 F06[F-Si] Frequency of F – Si at topological distance 6
4573 F06[F-X] Frequency of F – X at topological distance 6
4574 F06[Cl-Cl] Frequency of Cl – Cl at topological distance 6
4575 F06[Cl-Br] Frequency of Cl – Br at topological distance 6
4576 F06[Cl-I] Frequency of Cl – I at topological distance 6
4577 F06[Cl-B] Frequency of Cl – B at topological distance 6
4578 F06[Cl-Si] Frequency of Cl – Si at topological distance 6
4579 F06[Cl-X] Frequency of Cl – X at topological distance 6
4580 F06[Br-Br] Frequency of Br – Br at topological distance 6
4581 F06[Br-I] Frequency of Br – I at topological distance 6
4582 F06[Br-B] Frequency of Br – B at topological distance 6
4583 F06[Br-Si] Frequency of Br – Si at topological distance 6
4584 F06[Br-X] Frequency of Br – X at topological distance 6
4585 F06[I-I] Frequency of I – I at topological distance 6
4586 F06[I-B] Frequency of I – B at topological distance 6
4587 F06[I-Si] Frequency of I – Si at topological distance 6
4588 F06[I-X] Frequency of I – X at topological distance 6
4589 F06[B-B] Frequency of B – B at topological distance 6
4590 F06[B-Si] Frequency of B – Si at topological distance 6
4591 F06[B-X] Frequency of B – X at topological distance 6
4592 F06[Si-Si] Frequency of Si – Si at topological distance 6
4593 F06[Si-X] Frequency of Si – X at topological distance 6
4594 F06[X-X] Frequency of X – X at topological distance 6
4595 F07[C-C] Frequency of C – C at topological distance 7
4596 F07[C-N] Frequency of C – N at topological distance 7
4597 F07[C-O] Frequency of C – O at topological distance 7
4598 F07[C-S] Frequency of C – S at topological distance 7
4599 F07[C-P] Frequency of C – P at topological distance 7
4600 F07[C-F] Frequency of C – F at topological distance 7
4601 F07[C-Cl] Frequency of C – Cl at topological distance 7
4602 F07[C-Br] Frequency of C – Br at topological distance 7
4603 F07[C-I] Frequency of C – I at topological distance 7
4604 F07[C-B] Frequency of C – B at topological distance 7
4605 F07[C-Si] Frequency of C – Si at topological distance 7
4606 F07[C-X] Frequency of C – X at topological distance 7
4607 F07[N-N] Frequency of N – N at topological distance 7
4608 F07[N-O] Frequency of N – O at topological distance 7
4609 F07[N-S] Frequency of N – S at topological distance 7
4610 F07[N-P] Frequency of N – P at topological distance 7
4611 F07[N-F] Frequency of N – F at topological distance 7
4612 F07[N-Cl] Frequency of N – Cl at topological distance 7
4613 F07[N-Br] Frequency of N – Br at topological distance 7
4614 F07[N-I] Frequency of N – I at topological distance 7
4615 F07[N-B] Frequency of N – B at topological distance 7
4616 F07[N-Si] Frequency of N – Si at topological distance 7
4617 F07[N-X] Frequency of N – X at topological distance 7
4618 F07[O-O] Frequency of O – O at topological distance 7
4619 F07[O-S] Frequency of O – S at topological distance 7
4620 F07[O-P] Frequency of O – P at topological distance 7
4621 F07[O-F] Frequency of O – F at topological distance 7
4622 F07[O-Cl] Frequency of O – Cl at topological distance 7
4623 F07[O-Br] Frequency of O – Br at topological distance 7
4624 F07[O-I] Frequency of O – I at topological distance 7
4625 F07[O-B] Frequency of O – B at topological distance 7
4626 F07[O-Si] Frequency of O – Si at topological distance 7
4627 F07[O-X] Frequency of O – X at topological distance 7
4628 F07[S-S] Frequency of S – S at topological distance 7
4629 F07[S-P] Frequency of S – P at topological distance 7
4630 F07[S-F] Frequency of S – F at topological distance 7
4631 F07[S-Cl] Frequency of S – Cl at topological distance 7
4632 F07[S-Br] Frequency of S – Br at topological distance 7
4633 F07[S-I] Frequency of S – I at topological distance 7
4634 F07[S-B] Frequency of S – B at topological distance 7
4635 F07[S-Si] Frequency of S – Si at topological distance 7
4636 F07[S-X] Frequency of S – X at topological distance 7
4637 F07[P-P] Frequency of P – P at topological distance 7
4638 F07[P-F] Frequency of P – F at topological distance 7
4639 F07[P-Cl] Frequency of P – Cl at topological distance 7
4640 F07[P-Br] Frequency of P – Br at topological distance 7
4641 F07[P-I] Frequency of P – I at topological distance 7
4642 F07[P-B] Frequency of P – B at topological distance 7
4643 F07[P-Si] Frequency of P – Si at topological distance 7
4644 F07[P-X] Frequency of P – X at topological distance 7
4645 F07[F-F] Frequency of F – F at topological distance 7
4646 F07[F-Cl] Frequency of F – Cl at topological distance 7
4647 F07[F-Br] Frequency of F – Br at topological distance 7
4648 F07[F-I] Frequency of F – I at topological distance 7
4649 F07[F-B] Frequency of F – B at topological distance 7
4650 F07[F-Si] Frequency of F – Si at topological distance 7
4651 F07[F-X] Frequency of F – X at topological distance 7
4652 F07[Cl-Cl] Frequency of Cl – Cl at topological distance 7
4653 F07[Cl-Br] Frequency of Cl – Br at topological distance 7
4654 F07[Cl-I] Frequency of Cl – I at topological distance 7
4655 F07[Cl-B] Frequency of Cl – B at topological distance 7
4656 F07[Cl-Si] Frequency of Cl – Si at topological distance 7
4657 F07[Cl-X] Frequency of Cl – X at topological distance 7
4658 F07[Br-Br] Frequency of Br – Br at topological distance 7
4659 F07[Br-I] Frequency of Br – I at topological distance 7
4660 F07[Br-B] Frequency of Br – B at topological distance 7
4661 F07[Br-Si] Frequency of Br – Si at topological distance 7
4662 F07[Br-X] Frequency of Br – X at topological distance 7
4663 F07[I-I] Frequency of I – I at topological distance 7
4664 F07[I-B] Frequency of I – B at topological distance 7
4665 F07[I-Si] Frequency of I – Si at topological distance 7
4666 F07[I-X] Frequency of I – X at topological distance 7
4667 F07[B-B] Frequency of B – B at topological distance 7
4668 F07[B-Si] Frequency of B – Si at topological distance 7
4669 F07[B-X] Frequency of B – X at topological distance 7
4670 F07[Si-Si] Frequency of Si – Si at topological distance 7
4671 F07[Si-X] Frequency of Si – X at topological distance 7
4672 F07[X-X] Frequency of X – X at topological distance 7
4673 F08[C-C] Frequency of C – C at topological distance 8
4674 F08[C-N] Frequency of C – N at topological distance 8
4675 F08[C-O] Frequency of C – O at topological distance 8
4676 F08[C-S] Frequency of C – S at topological distance 8
4677 F08[C-P] Frequency of C – P at topological distance 8
4678 F08[C-F] Frequency of C – F at topological distance 8
4679 F08[C-Cl] Frequency of C – Cl at topological distance 8
4680 F08[C-Br] Frequency of C – Br at topological distance 8
4681 F08[C-I] Frequency of C – I at topological distance 8
4682 F08[C-B] Frequency of C – B at topological distance 8
4683 F08[C-Si] Frequency of C – Si at topological distance 8
4684 F08[C-X] Frequency of C – X at topological distance 8
4685 F08[N-N] Frequency of N – N at topological distance 8
4686 F08[N-O] Frequency of N – O at topological distance 8
4687 F08[N-S] Frequency of N – S at topological distance 8
4688 F08[N-P] Frequency of N – P at topological distance 8
4689 F08[N-F] Frequency of N – F at topological distance 8
4690 F08[N-Cl] Frequency of N – Cl at topological distance 8
4691 F08[N-Br] Frequency of N – Br at topological distance 8
4692 F08[N-I] Frequency of N – I at topological distance 8
4693 F08[N-B] Frequency of N – B at topological distance 8
4694 F08[N-Si] Frequency of N – Si at topological distance 8
4695 F08[N-X] Frequency of N – X at topological distance 8
4696 F08[O-O] Frequency of O – O at topological distance 8
4697 F08[O-S] Frequency of O – S at topological distance 8
4698 F08[O-P] Frequency of O – P at topological distance 8
4699 F08[O-F] Frequency of O – F at topological distance 8
4700 F08[O-Cl] Frequency of O – Cl at topological distance 8
4701 F08[O-Br] Frequency of O – Br at topological distance 8
4702 F08[O-I] Frequency of O – I at topological distance 8
4703 F08[O-B] Frequency of O – B at topological distance 8
4704 F08[O-Si] Frequency of O – Si at topological distance 8
4705 F08[O-X] Frequency of O – X at topological distance 8
4706 F08[S-S] Frequency of S – S at topological distance 8
4707 F08[S-P] Frequency of S – P at topological distance 8
4708 F08[S-F] Frequency of S – F at topological distance 8
4709 F08[S-Cl] Frequency of S – Cl at topological distance 8
4710 F08[S-Br] Frequency of S – Br at topological distance 8
4711 F08[S-I] Frequency of S – I at topological distance 8
4712 F08[S-B] Frequency of S – B at topological distance 8
4713 F08[S-Si] Frequency of S – Si at topological distance 8
4714 F08[S-X] Frequency of S – X at topological distance 8
4715 F08[P-P] Frequency of P – P at topological distance 8
4716 F08[P-F] Frequency of P – F at topological distance 8
4717 F08[P-Cl] Frequency of P – Cl at topological distance 8
4718 F08[P-Br] Frequency of P – Br at topological distance 8
4719 F08[P-I] Frequency of P – I at topological distance 8
4720 F08[P-B] Frequency of P – B at topological distance 8
4721 F08[P-Si] Frequency of P – Si at topological distance 8
4722 F08[P-X] Frequency of P – X at topological distance 8
4723 F08[F-F] Frequency of F – F at topological distance 8
4724 F08[F-Cl] Frequency of F – Cl at topological distance 8
4725 F08[F-Br] Frequency of F – Br at topological distance 8
4726 F08[F-I] Frequency of F – I at topological distance 8
4727 F08[F-B] Frequency of F – B at topological distance 8
4728 F08[F-Si] Frequency of F – Si at topological distance 8
4729 F08[F-X] Frequency of F – X at topological distance 8
4730 F08[Cl-Cl] Frequency of Cl – Cl at topological distance 8
4731 F08[Cl-Br] Frequency of Cl – Br at topological distance 8
4732 F08[Cl-I] Frequency of Cl – I at topological distance 8
4733 F08[Cl-B] Frequency of Cl – B at topological distance 8
4734 F08[Cl-Si] Frequency of Cl – Si at topological distance 8
4735 F08[Cl-X] Frequency of Cl – X at topological distance 8
4736 F08[Br-Br] Frequency of Br – Br at topological distance 8
4737 F08[Br-I] Frequency of Br – I at topological distance 8
4738 F08[Br-B] Frequency of Br – B at topological distance 8
4739 F08[Br-Si] Frequency of Br – Si at topological distance 8
4740 F08[Br-X] Frequency of Br – X at topological distance 8
4741 F08[I-I] Frequency of I – I at topological distance 8
4742 F08[I-B] Frequency of I – B at topological distance 8
4743 F08[I-Si] Frequency of I – Si at topological distance 8
4744 F08[I-X] Frequency of I – X at topological distance 8
4745 F08[B-B] Frequency of B – B at topological distance 8
4746 F08[B-Si] Frequency of B – Si at topological distance 8
4747 F08[B-X] Frequency of B – X at topological distance 8
4748 F08[Si-Si] Frequency of Si – Si at topological distance 8
4749 F08[Si-X] Frequency of Si – X at topological distance 8
4750 F08[X-X] Frequency of X – X at topological distance 8
4751 F09[C-C] Frequency of C – C at topological distance 9
4752 F09[C-N] Frequency of C – N at topological distance 9
4753 F09[C-O] Frequency of C – O at topological distance 9
4754 F09[C-S] Frequency of C – S at topological distance 9
4755 F09[C-P] Frequency of C – P at topological distance 9
4756 F09[C-F] Frequency of C – F at topological distance 9
4757 F09[C-Cl] Frequency of C – Cl at topological distance 9
4758 F09[C-Br] Frequency of C – Br at topological distance 9
4759 F09[C-I] Frequency of C – I at topological distance 9
4760 F09[C-B] Frequency of C – B at topological distance 9
4761 F09[C-Si] Frequency of C – Si at topological distance 9
4762 F09[C-X] Frequency of C – X at topological distance 9
4763 F09[N-N] Frequency of N – N at topological distance 9
4764 F09[N-O] Frequency of N – O at topological distance 9
4765 F09[N-S] Frequency of N – S at topological distance 9
4766 F09[N-P] Frequency of N – P at topological distance 9
4767 F09[N-F] Frequency of N – F at topological distance 9
4768 F09[N-Cl] Frequency of N – Cl at topological distance 9
4769 F09[N-Br] Frequency of N – Br at topological distance 9
4770 F09[N-I] Frequency of N – I at topological distance 9
4771 F09[N-B] Frequency of N – B at topological distance 9
4772 F09[N-Si] Frequency of N – Si at topological distance 9
4773 F09[N-X] Frequency of N – X at topological distance 9
4774 F09[O-O] Frequency of O – O at topological distance 9
4775 F09[O-S] Frequency of O – S at topological distance 9
4776 F09[O-P] Frequency of O – P at topological distance 9
4777 F09[O-F] Frequency of O – F at topological distance 9
4778 F09[O-Cl] Frequency of O – Cl at topological distance 9
4779 F09[O-Br] Frequency of O – Br at topological distance 9
4780 F09[O-I] Frequency of O – I at topological distance 9
4781 F09[O-B] Frequency of O – B at topological distance 9
4782 F09[O-Si] Frequency of O – Si at topological distance 9
4783 F09[O-X] Frequency of O – X at topological distance 9
4784 F09[S-S] Frequency of S – S at topological distance 9
4785 F09[S-P] Frequency of S – P at topological distance 9
4786 F09[S-F] Frequency of S – F at topological distance 9
4787 F09[S-Cl] Frequency of S – Cl at topological distance 9
4788 F09[S-Br] Frequency of S – Br at topological distance 9
4789 F09[S-I] Frequency of S – I at topological distance 9
4790 F09[S-B] Frequency of S – B at topological distance 9
4791 F09[S-Si] Frequency of S – Si at topological distance 9
4792 F09[S-X] Frequency of S – X at topological distance 9
4793 F09[P-P] Frequency of P – P at topological distance 9
4794 F09[P-F] Frequency of P – F at topological distance 9
4795 F09[P-Cl] Frequency of P – Cl at topological distance 9
4796 F09[P-Br] Frequency of P – Br at topological distance 9
4797 F09[P-I] Frequency of P – I at topological distance 9
4798 F09[P-B] Frequency of P – B at topological distance 9
4799 F09[P-Si] Frequency of P – Si at topological distance 9
4800 F09[P-X] Frequency of P – X at topological distance 9
4801 F09[F-F] Frequency of F – F at topological distance 9
4802 F09[F-Cl] Frequency of F – Cl at topological distance 9
4803 F09[F-Br] Frequency of F – Br at topological distance 9
4804 F09[F-I] Frequency of F – I at topological distance 9
4805 F09[F-B] Frequency of F – B at topological distance 9
4806 F09[F-Si] Frequency of F – Si at topological distance 9
4807 F09[F-X] Frequency of F – X at topological distance 9
4808 F09[Cl-Cl] Frequency of Cl – Cl at topological distance 9
4809 F09[Cl-Br] Frequency of Cl – Br at topological distance 9
4810 F09[Cl-I] Frequency of Cl – I at topological distance 9
4811 F09[Cl-B] Frequency of Cl – B at topological distance 9
4812 F09[Cl-Si] Frequency of Cl – Si at topological distance 9
4813 F09[Cl-X] Frequency of Cl – X at topological distance 9
4814 F09[Br-Br] Frequency of Br – Br at topological distance 9
4815 F09[Br-I] Frequency of Br – I at topological distance 9
4816 F09[Br-B] Frequency of Br – B at topological distance 9
4817 F09[Br-Si] Frequency of Br – Si at topological distance 9
4818 F09[Br-X] Frequency of Br – X at topological distance 9
4819 F09[I-I] Frequency of I – I at topological distance 9
4820 F09[I-B] Frequency of I – B at topological distance 9
4821 F09[I-Si] Frequency of I – Si at topological distance 9
4822 F09[I-X] Frequency of I – X at topological distance 9
4823 F09[B-B] Frequency of B – B at topological distance 9
4824 F09[B-Si] Frequency of B – Si at topological distance 9
4825 F09[B-X] Frequency of B – X at topological distance 9
4826 F09[Si-Si] Frequency of Si – Si at topological distance 9
4827 F09[Si-X] Frequency of Si – X at topological distance 9
4828 F09[X-X] Frequency of X – X at topological distance 9
4829 F10[C-C] Frequency of C – C at topological distance 10
4830 F10[C-N] Frequency of C – N at topological distance 10
4831 F10[C-O] Frequency of C – O at topological distance 10
4832 F10[C-S] Frequency of C – S at topological distance 10
4833 F10[C-P] Frequency of C – P at topological distance 10
4834 F10[C-F] Frequency of C – F at topological distance 10
4835 F10[C-Cl] Frequency of C – Cl at topological distance 10
4836 F10[C-Br] Frequency of C – Br at topological distance 10
4837 F10[C-I] Frequency of C – I at topological distance 10
4838 F10[C-B] Frequency of C – B at topological distance 10
4839 F10[C-Si] Frequency of C – Si at topological distance 10
4840 F10[C-X] Frequency of C – X at topological distance 10
4841 F10[N-N] Frequency of N – N at topological distance 10
4842 F10[N-O] Frequency of N – O at topological distance 10
4843 F10[N-S] Frequency of N – S at topological distance 10
4844 F10[N-P] Frequency of N – P at topological distance 10
4845 F10[N-F] Frequency of N – F at topological distance 10
4846 F10[N-Cl] Frequency of N – Cl at topological distance 10
4847 F10[N-Br] Frequency of N – Br at topological distance 10
4848 F10[N-I] Frequency of N – I at topological distance 10
4849 F10[N-B] Frequency of N – B at topological distance 10
4850 F10[N-Si] Frequency of N – Si at topological distance 10
4851 F10[N-X] Frequency of N – X at topological distance 10
4852 F10[O-O] Frequency of O – O at topological distance 10
4853 F10[O-S] Frequency of O – S at topological distance 10
4854 F10[O-P] Frequency of O – P at topological distance 10
4855 F10[O-F] Frequency of O – F at topological distance 10
4856 F10[O-Cl] Frequency of O – Cl at topological distance 10
4857 F10[O-Br] Frequency of O – Br at topological distance 10
4858 F10[O-I] Frequency of O – I at topological distance 10
4859 F10[O-B] Frequency of O – B at topological distance 10
4860 F10[O-Si] Frequency of O – Si at topological distance 10
4861 F10[O-X] Frequency of O – X at topological distance 10
4862 F10[S-S] Frequency of S – S at topological distance 10
4863 F10[S-P] Frequency of S – P at topological distance 10
4864 F10[S-F] Frequency of S – F at topological distance 10
4865 F10[S-Cl] Frequency of S – Cl at topological distance 10
4866 F10[S-Br] Frequency of S – Br at topological distance 10
4867 F10[S-I] Frequency of S – I at topological distance 10
4868 F10[S-B] Frequency of S – B at topological distance 10
4869 F10[S-Si] Frequency of S – Si at topological distance 10
4870 F10[S-X] Frequency of S – X at topological distance 10
4871 F10[P-P] Frequency of P – P at topological distance 10
4872 F10[P-F] Frequency of P – F at topological distance 10
4873 F10[P-Cl] Frequency of P – Cl at topological distance 10
4874 F10[P-Br] Frequency of P – Br at topological distance 10
4875 F10[P-I] Frequency of P – I at topological distance 10
4876 F10[P-B] Frequency of P – B at topological distance 10
4877 F10[P-Si] Frequency of P – Si at topological distance 10
4878 F10[P-X] Frequency of P – X at topological distance 10
4879 F10[F-F] Frequency of F – F at topological distance 10
4880 F10[F-Cl] Frequency of F – Cl at topological distance 10
4881 F10[F-Br] Frequency of F – Br at topological distance 10
4882 F10[F-I] Frequency of F – I at topological distance 10
4883 F10[F-B] Frequency of F – B at topological distance 10
4884 F10[F-Si] Frequency of F – Si at topological distance 10
4885 F10[F-X] Frequency of F – X at topological distance 10
4886 F10[Cl-Cl] Frequency of Cl – Cl at topological distance 10
4887 F10[Cl-Br] Frequency of Cl – Br at topological distance 10
4888 F10[Cl-I] Frequency of Cl – I at topological distance 10
4889 F10[Cl-B] Frequency of Cl – B at topological distance 10
4890 F10[Cl-Si] Frequency of Cl – Si at topological distance 10
4891 F10[Cl-X] Frequency of Cl – X at topological distance 10
4892 F10[Br-Br] Frequency of Br – Br at topological distance 10
4893 F10[Br-I] Frequency of Br – I at topological distance 10
4894 F10[Br-B] Frequency of Br – B at topological distance 10
4895 F10[Br-Si] Frequency of Br – Si at topological distance 10
4896 F10[Br-X] Frequency of Br – X at topological distance 10
4897 F10[I-I] Frequency of I – I at topological distance 10
4898 F10[I-B] Frequency of I – B at topological distance 10
4899 F10[I-Si] Frequency of I – Si at topological distance 10
4900 F10[I-X] Frequency of I – X at topological distance 10
4901 F10[B-B] Frequency of B – B at topological distance 10
4902 F10[B-Si] Frequency of B – Si at topological distance 10
4903 F10[B-X] Frequency of B – X at topological distance 10
4904 F10[Si-Si] Frequency of Si – Si at topological distance 10
4905 F10[Si-X] Frequency of Si – X at topological distance 10
4906 F10[X-X] Frequency of X – X at topological distance 10

3D Atom Pairs

No. Name Description
4907 G(N..N) sum of geometrical distances between N..N
4908 G(N..O) sum of geometrical distances between N..O
4909 G(N..S) sum of geometrical distances between N..S
4910 G(N..P) sum of geometrical distances between N..P
4911 G(N..F) sum of geometrical distances between N..F
4912 G(N..Cl) sum of geometrical distances between N..Cl
4913 G(N..Br) sum of geometrical distances between N..Br
4914 G(N..I) sum of geometrical distances between N..I
4915 G(O..O) sum of geometrical distances between O..O
4916 G(O..S) sum of geometrical distances between O..S
4917 G(O..P) sum of geometrical distances between O..P
4918 G(O..F) sum of geometrical distances between O..F
4919 G(O..Cl) sum of geometrical distances between O..Cl
4920 G(O..Br) sum of geometrical distances between O..Br
4921 G(O..I) sum of geometrical distances between O..I
4922 G(S..S) sum of geometrical distances between S..S
4923 G(S..P) sum of geometrical distances between S..P
4924 G(S..F) sum of geometrical distances between S..F
4925 G(S..Cl) sum of geometrical distances between S..Cl
4926 G(S..Br) sum of geometrical distances between S..Br
4927 G(S..I) sum of geometrical distances between S..I
4928 G(P..P) sum of geometrical distances between P..P
4929 G(P..F) sum of geometrical distances between P..F
4930 G(P..Cl) sum of geometrical distances between P..Cl
4931 G(P..Br) sum of geometrical distances between P..Br
4932 G(P..I) sum of geometrical distances between P..I
4933 G(F..F) sum of geometrical distances between F..F
4934 G(F..Cl) sum of geometrical distances between F..Cl
4935 G(F..Br) sum of geometrical distances between F..Br
4936 G(F..I) sum of geometrical distances between F..I
4937 G(Cl..Cl) sum of geometrical distances between Cl..Cl
4938 G(Cl..Br) sum of geometrical distances between Cl..Br
4939 G(Cl..I) sum of geometrical distances between Cl..I
4940 G(Br..Br) sum of geometrical distances between Br..Br
4941 G(Br..I) sum of geometrical distances between Br..I
4942 G(I..I) sum of geometrical distances between I..I

Charge descriptors

No. Name Description
4943 qpmax maximum positive charge
4944 qnmax maximum negative charge
4945 Qpos total positive charge
4946 Qneg total negative charge
4947 Qtot total absolute charge (electronic charge index – ECI)
4948 Qmean mean absolute charge (charge polarization)
4949 Q2 total squared charge
4950 RPCG relative positive charge
4951 RNCG relative negative charge
4952 SPP submolecular polarity parameter
4953 TE1 topographic electronic descriptor
4954 TE2 topographic electronic descriptor (bond resctricted)
4955 PCWTE1 partial charge weighted topological electronic index
4956 PCWTE2 partial charge weighted topological electronic index (bond resctricted)
4957 LDI local dipole index

Molecular properties

No. Name Description
4958 Uc unsaturation count Molecular properties
4959 Ui unsaturation index Molecular properties
4960 Hy hydrophilic factor Molecular properties
4961 AMR Ghose-Crippen molar refractivity Molecular properties
4962 TPSA(NO) topological polar surface area using N,O polar contributions Molecular properties
4963 TPSA(Tot) topological polar surface area using N,O,S,P polar contributions Molecular properties
4964 MLOGP Moriguchi octanol-water partition coeff. (logP) Molecular properties
4965 MLOGP2 squared Moriguchi octanol-water partition coeff. (logP^2) Molecular properties
4966 ALOGP Ghose-Crippen octanol-water partition coeff. (logP) Molecular properties
4967 ALOGP2 squared Ghose-Crippen octanol-water partition coeff. (logP^2) Molecular properties
4968 SAtot total surface area from P_VSA-like descriptors Molecular properties
4969 SAacc surface area of acceptor atoms from P_VSA-like descriptors Molecular properties
4970 SAdon surface area of donor atoms from P_VSA-like descriptors Molecular properties
4971 Vx McGowan volume Molecular properties
4972 VvdwMG van der Waals volume from McGowan volume Molecular properties
4973 VvdwZAZ van der Waals volume from Zhao-Abraham-Zissimos equation Molecular properties
4974 PDI packing density index Molecular properties
4975 BLTF96 Verhaar Fish base-line toxicity from MLOGP (mmol/l) Molecular properties
4976 BLTD48 Verhaar Daphnia base-line toxicity from MLOGP (mmol/l) Molecular properties
4977 BLTA96 Verhaar Algae base-line toxicity from MLOGP (mmol/l) Molecular properties

Drug-like indices

No. Name Description
4978 Ro5 Lipinski Rule of 5
4979 cRo5 Complementary Lipinski Alert index
4980 DLS_01 modified drug-like score from Lipinski (4 rules)
4981 DLS_02 modified drug-like score from Oprea et al. (6 rules)
4982 DLS_03 modified drug-like score from Walters et al. (6 rules)
4983 DLS_04 modified drug-like score from Chen et al. (7 rules)
4984 DLS_05 modified drug-like score from Zheng et al. (2 rules)
4985 DLS_06 modified drug-like score from Rishton (6 rules)
4986 DLS_07 modified drug-like score from Veber et al. (2 rules)
4987 DLS_cons DRAGON consensus drug-like score
4988 LLS_01 modified lead-like score from Congreve et al. (6 rules)
4989 LLS_02 modified lead-like score from Monge et al. (8 rules)
4990 CMC-80 Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80%
4991 CMC-50 Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50%
4992 Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
4993 Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
4994 Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
4995 Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
4996 Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
4997 Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
4998 Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
4999 Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
5000 Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
5001 Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
5002 Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
5003 Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
5004 Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
5005 Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%

CATS 3D descriptors

No. Name Description
5006 CATS3D_00_DD CATS3D Donor-Donor BIN 00 (0.000 – 1.000 Å)
5007 CATS3D_01_DD CATS3D Donor-Donor BIN 01 (1.000 – 2.000 Å)
5008 CATS3D_02_DD CATS3D Donor-Donor BIN 02 (2.000 – 3.000 Å)
5009 CATS3D_03_DD CATS3D Donor-Donor BIN 03 (3.000 – 4.000 Å)
5010 CATS3D_04_DD CATS3D Donor-Donor BIN 04 (4.000 – 5.000 Å)
5011 CATS3D_05_DD CATS3D Donor-Donor BIN 05 (5.000 – 6.000 Å)
5012 CATS3D_06_DD CATS3D Donor-Donor BIN 06 (6.000 – 7.000 Å)
5013 CATS3D_07_DD CATS3D Donor-Donor BIN 07 (7.000 – 8.000 Å)
5014 CATS3D_08_DD CATS3D Donor-Donor BIN 08 (8.000 – 9.000 Å)
5015 CATS3D_09_DD CATS3D Donor-Donor BIN 09 (9.000 – 10.000 Å)
5016 CATS3D_10_DD CATS3D Donor-Donor BIN 10 (10.000 – 11.000 Å)
5017 CATS3D_11_DD CATS3D Donor-Donor BIN 11 (11.000 – 12.000 Å)
5018 CATS3D_12_DD CATS3D Donor-Donor BIN 12 (12.000 – 13.000 Å)
5019 CATS3D_13_DD CATS3D Donor-Donor BIN 13 (13.000 – 14.000 Å)
5020 CATS3D_14_DD CATS3D Donor-Donor BIN 14 (14.000 – 15.000 Å)
5021 CATS3D_15_DD CATS3D Donor-Donor BIN 15 (15.000 – 16.000 Å)
5022 CATS3D_16_DD CATS3D Donor-Donor BIN 16 (16.000 – 17.000 Å)
5023 CATS3D_17_DD CATS3D Donor-Donor BIN 17 (17.000 – 18.000 Å)
5024 CATS3D_18_DD CATS3D Donor-Donor BIN 18 (18.000 – 19.000 Å)
5025 CATS3D_19_DD CATS3D Donor-Donor BIN 19 (19.000 – 20.000 Å)
5026 CATS3D_00_DA CATS3D Donor-Acceptor BIN 00 (0.000 – 1.000 Å)
5027 CATS3D_01_DA CATS3D Donor-Acceptor BIN 01 (1.000 – 2.000 Å)
5028 CATS3D_02_DA CATS3D Donor-Acceptor BIN 02 (2.000 – 3.000 Å)
5029 CATS3D_03_DA CATS3D Donor-Acceptor BIN 03 (3.000 – 4.000 Å)
5030 CATS3D_04_DA CATS3D Donor-Acceptor BIN 04 (4.000 – 5.000 Å)
5031 CATS3D_05_DA CATS3D Donor-Acceptor BIN 05 (5.000 – 6.000 Å)
5032 CATS3D_06_DA CATS3D Donor-Acceptor BIN 06 (6.000 – 7.000 Å)
5033 CATS3D_07_DA CATS3D Donor-Acceptor BIN 07 (7.000 – 8.000 Å)
5034 CATS3D_08_DA CATS3D Donor-Acceptor BIN 08 (8.000 – 9.000 Å)
5035 CATS3D_09_DA CATS3D Donor-Acceptor BIN 09 (9.000 – 10.000 Å)
5036 CATS3D_10_DA CATS3D Donor-Acceptor BIN 10 (10.000 – 11.000 Å)
5037 CATS3D_11_DA CATS3D Donor-Acceptor BIN 11 (11.000 – 12.000 Å)
5038 CATS3D_12_DA CATS3D Donor-Acceptor BIN 12 (12.000 – 13.000 Å)
5039 CATS3D_13_DA CATS3D Donor-Acceptor BIN 13 (13.000 – 14.000 Å)
5040 CATS3D_14_DA CATS3D Donor-Acceptor BIN 14 (14.000 – 15.000 Å)
5041 CATS3D_15_DA CATS3D Donor-Acceptor BIN 15 (15.000 – 16.000 Å)
5042 CATS3D_16_DA CATS3D Donor-Acceptor BIN 16 (16.000 – 17.000 Å)
5043 CATS3D_17_DA CATS3D Donor-Acceptor BIN 17 (17.000 – 18.000 Å)
5044 CATS3D_18_DA CATS3D Donor-Acceptor BIN 18 (18.000 – 19.000 Å)
5045 CATS3D_19_DA CATS3D Donor-Acceptor BIN 19 (19.000 – 20.000 Å)
5046 CATS3D_00_DP CATS3D Donor-Positive BIN 00 (0.000 – 1.000 Å)
5047 CATS3D_01_DP CATS3D Donor-Positive BIN 01 (1.000 – 2.000 Å)
5048 CATS3D_02_DP CATS3D Donor-Positive BIN 02 (2.000 – 3.000 Å)
5049 CATS3D_03_DP CATS3D Donor-Positive BIN 03 (3.000 – 4.000 Å)
5050 CATS3D_04_DP CATS3D Donor-Positive BIN 04 (4.000 – 5.000 Å)
5051 CATS3D_05_DP CATS3D Donor-Positive BIN 05 (5.000 – 6.000 Å)
5052 CATS3D_06_DP CATS3D Donor-Positive BIN 06 (6.000 – 7.000 Å)
5053 CATS3D_07_DP CATS3D Donor-Positive BIN 07 (7.000 – 8.000 Å)
5054 CATS3D_08_DP CATS3D Donor-Positive BIN 08 (8.000 – 9.000 Å)
5055 CATS3D_09_DP CATS3D Donor-Positive BIN 09 (9.000 – 10.000 Å)
5056 CATS3D_10_DP CATS3D Donor-Positive BIN 10 (10.000 – 11.000 Å)
5057 CATS3D_11_DP CATS3D Donor-Positive BIN 11 (11.000 – 12.000 Å)
5058 CATS3D_12_DP CATS3D Donor-Positive BIN 12 (12.000 – 13.000 Å)
5059 CATS3D_13_DP CATS3D Donor-Positive BIN 13 (13.000 – 14.000 Å)
5060 CATS3D_14_DP CATS3D Donor-Positive BIN 14 (14.000 – 15.000 Å)
5061 CATS3D_15_DP CATS3D Donor-Positive BIN 15 (15.000 – 16.000 Å)
5062 CATS3D_16_DP CATS3D Donor-Positive BIN 16 (16.000 – 17.000 Å)
5063 CATS3D_17_DP CATS3D Donor-Positive BIN 17 (17.000 – 18.000 Å)
5064 CATS3D_18_DP CATS3D Donor-Positive BIN 18 (18.000 – 19.000 Å)
5065 CATS3D_19_DP CATS3D Donor-Positive BIN 19 (19.000 – 20.000 Å)
5066 CATS3D_00_DN CATS3D Donor-Negative BIN 00 (0.000 – 1.000 Å)
5067 CATS3D_01_DN CATS3D Donor-Negative BIN 01 (1.000 – 2.000 Å)
5068 CATS3D_02_DN CATS3D Donor-Negative BIN 02 (2.000 – 3.000 Å)
5069 CATS3D_03_DN CATS3D Donor-Negative BIN 03 (3.000 – 4.000 Å)
5070 CATS3D_04_DN CATS3D Donor-Negative BIN 04 (4.000 – 5.000 Å)
5071 CATS3D_05_DN CATS3D Donor-Negative BIN 05 (5.000 – 6.000 Å)
5072 CATS3D_06_DN CATS3D Donor-Negative BIN 06 (6.000 – 7.000 Å)
5073 CATS3D_07_DN CATS3D Donor-Negative BIN 07 (7.000 – 8.000 Å)
5074 CATS3D_08_DN CATS3D Donor-Negative BIN 08 (8.000 – 9.000 Å)
5075 CATS3D_09_DN CATS3D Donor-Negative BIN 09 (9.000 – 10.000 Å)
5076 CATS3D_10_DN CATS3D Donor-Negative BIN 10 (10.000 – 11.000 Å)
5077 CATS3D_11_DN CATS3D Donor-Negative BIN 11 (11.000 – 12.000 Å)
5078 CATS3D_12_DN CATS3D Donor-Negative BIN 12 (12.000 – 13.000 Å)
5079 CATS3D_13_DN CATS3D Donor-Negative BIN 13 (13.000 – 14.000 Å)
5080 CATS3D_14_DN CATS3D Donor-Negative BIN 14 (14.000 – 15.000 Å)
5081 CATS3D_15_DN CATS3D Donor-Negative BIN 15 (15.000 – 16.000 Å)
5082 CATS3D_16_DN CATS3D Donor-Negative BIN 16 (16.000 – 17.000 Å)
5083 CATS3D_17_DN CATS3D Donor-Negative BIN 17 (17.000 – 18.000 Å)
5084 CATS3D_18_DN CATS3D Donor-Negative BIN 18 (18.000 – 19.000 Å)
5085 CATS3D_19_DN CATS3D Donor-Negative BIN 19 (19.000 – 20.000 Å)
5086 CATS3D_00_DL CATS3D Donor-Lipophilic BIN 00 (0.000 – 1.000 Å)
5087 CATS3D_01_DL CATS3D Donor-Lipophilic BIN 01 (1.000 – 2.000 Å)
5088 CATS3D_02_DL CATS3D Donor-Lipophilic BIN 02 (2.000 – 3.000 Å)
5089 CATS3D_03_DL CATS3D Donor-Lipophilic BIN 03 (3.000 – 4.000 Å)
5090 CATS3D_04_DL CATS3D Donor-Lipophilic BIN 04 (4.000 – 5.000 Å)
5091 CATS3D_05_DL CATS3D Donor-Lipophilic BIN 05 (5.000 – 6.000 Å)
5092 CATS3D_06_DL CATS3D Donor-Lipophilic BIN 06 (6.000 – 7.000 Å)
5093 CATS3D_07_DL CATS3D Donor-Lipophilic BIN 07 (7.000 – 8.000 Å)
5094 CATS3D_08_DL CATS3D Donor-Lipophilic BIN 08 (8.000 – 9.000 Å)
5095 CATS3D_09_DL CATS3D Donor-Lipophilic BIN 09 (9.000 – 10.000 Å)
5096 CATS3D_10_DL CATS3D Donor-Lipophilic BIN 10 (10.000 – 11.000 Å)
5097 CATS3D_11_DL CATS3D Donor-Lipophilic BIN 11 (11.000 – 12.000 Å)
5098 CATS3D_12_DL CATS3D Donor-Lipophilic BIN 12 (12.000 – 13.000 Å)
5099 CATS3D_13_DL CATS3D Donor-Lipophilic BIN 13 (13.000 – 14.000 Å)
5100 CATS3D_14_DL CATS3D Donor-Lipophilic BIN 14 (14.000 – 15.000 Å)
5101 CATS3D_15_DL CATS3D Donor-Lipophilic BIN 15 (15.000 – 16.000 Å)
5102 CATS3D_16_DL CATS3D Donor-Lipophilic BIN 16 (16.000 – 17.000 Å)
5103 CATS3D_17_DL CATS3D Donor-Lipophilic BIN 17 (17.000 – 18.000 Å)
5104 CATS3D_18_DL CATS3D Donor-Lipophilic BIN 18 (18.000 – 19.000 Å)
5105 CATS3D_19_DL CATS3D Donor-Lipophilic BIN 19 (19.000 – 20.000 Å)
5106 CATS3D_00_AA CATS3D Acceptor-Acceptor BIN 00 (0.000 – 1.000 Å)
5107 CATS3D_01_AA CATS3D Acceptor-Acceptor BIN 01 (1.000 – 2.000 Å)
5108 CATS3D_02_AA CATS3D Acceptor-Acceptor BIN 02 (2.000 – 3.000 Å)
5109 CATS3D_03_AA CATS3D Acceptor-Acceptor BIN 03 (3.000 – 4.000 Å)
5110 CATS3D_04_AA CATS3D Acceptor-Acceptor BIN 04 (4.000 – 5.000 Å)
5111 CATS3D_05_AA CATS3D Acceptor-Acceptor BIN 05 (5.000 – 6.000 Å)
5112 CATS3D_06_AA CATS3D Acceptor-Acceptor BIN 06 (6.000 – 7.000 Å)
5113 CATS3D_07_AA CATS3D Acceptor-Acceptor BIN 07 (7.000 – 8.000 Å)
5114 CATS3D_08_AA CATS3D Acceptor-Acceptor BIN 08 (8.000 – 9.000 Å)
5115 CATS3D_09_AA CATS3D Acceptor-Acceptor BIN 09 (9.000 – 10.000 Å)
5116 CATS3D_10_AA CATS3D Acceptor-Acceptor BIN 10 (10.000 – 11.000 Å)
5117 CATS3D_11_AA CATS3D Acceptor-Acceptor BIN 11 (11.000 – 12.000 Å)
5118 CATS3D_12_AA CATS3D Acceptor-Acceptor BIN 12 (12.000 – 13.000 Å)
5119 CATS3D_13_AA CATS3D Acceptor-Acceptor BIN 13 (13.000 – 14.000 Å)
5120 CATS3D_14_AA CATS3D Acceptor-Acceptor BIN 14 (14.000 – 15.000 Å)
5121 CATS3D_15_AA CATS3D Acceptor-Acceptor BIN 15 (15.000 – 16.000 Å)
5122 CATS3D_16_AA CATS3D Acceptor-Acceptor BIN 16 (16.000 – 17.000 Å)
5123 CATS3D_17_AA CATS3D Acceptor-Acceptor BIN 17 (17.000 – 18.000 Å)
5124 CATS3D_18_AA CATS3D Acceptor-Acceptor BIN 18 (18.000 – 19.000 Å)
5125 CATS3D_19_AA CATS3D Acceptor-Acceptor BIN 19 (19.000 – 20.000 Å)
5126 CATS3D_00_AP CATS3D Acceptor-Positive BIN 00 (0.000 – 1.000 Å)
5127 CATS3D_01_AP CATS3D Acceptor-Positive BIN 01 (1.000 – 2.000 Å)
5128 CATS3D_02_AP CATS3D Acceptor-Positive BIN 02 (2.000 – 3.000 Å)
5129 CATS3D_03_AP CATS3D Acceptor-Positive BIN 03 (3.000 – 4.000 Å)
5130 CATS3D_04_AP CATS3D Acceptor-Positive BIN 04 (4.000 – 5.000 Å)
5131 CATS3D_05_AP CATS3D Acceptor-Positive BIN 05 (5.000 – 6.000 Å)
5132 CATS3D_06_AP CATS3D Acceptor-Positive BIN 06 (6.000 – 7.000 Å)
5133 CATS3D_07_AP CATS3D Acceptor-Positive BIN 07 (7.000 – 8.000 Å)
5134 CATS3D_08_AP CATS3D Acceptor-Positive BIN 08 (8.000 – 9.000 Å)
5135 CATS3D_09_AP CATS3D Acceptor-Positive BIN 09 (9.000 – 10.000 Å)
5136 CATS3D_10_AP CATS3D Acceptor-Positive BIN 10 (10.000 – 11.000 Å)
5137 CATS3D_11_AP CATS3D Acceptor-Positive BIN 11 (11.000 – 12.000 Å)
5138 CATS3D_12_AP CATS3D Acceptor-Positive BIN 12 (12.000 – 13.000 Å)
5139 CATS3D_13_AP CATS3D Acceptor-Positive BIN 13 (13.000 – 14.000 Å)
5140 CATS3D_14_AP CATS3D Acceptor-Positive BIN 14 (14.000 – 15.000 Å)
5141 CATS3D_15_AP CATS3D Acceptor-Positive BIN 15 (15.000 – 16.000 Å)
5142 CATS3D_16_AP CATS3D Acceptor-Positive BIN 16 (16.000 – 17.000 Å)
5143 CATS3D_17_AP CATS3D Acceptor-Positive BIN 17 (17.000 – 18.000 Å)
5144 CATS3D_18_AP CATS3D Acceptor-Positive BIN 18 (18.000 – 19.000 Å)
5145 CATS3D_19_AP CATS3D Acceptor-Positive BIN 19 (19.000 – 20.000 Å)
5146 CATS3D_00_AN CATS3D Acceptor-Negative BIN 00 (0.000 – 1.000 Å)
5147 CATS3D_01_AN CATS3D Acceptor-Negative BIN 01 (1.000 – 2.000 Å)
5148 CATS3D_02_AN CATS3D Acceptor-Negative BIN 02 (2.000 – 3.000 Å)
5149 CATS3D_03_AN CATS3D Acceptor-Negative BIN 03 (3.000 – 4.000 Å)
5150 CATS3D_04_AN CATS3D Acceptor-Negative BIN 04 (4.000 – 5.000 Å)
5151 CATS3D_05_AN CATS3D Acceptor-Negative BIN 05 (5.000 – 6.000 Å)
5152 CATS3D_06_AN CATS3D Acceptor-Negative BIN 06 (6.000 – 7.000 Å)
5153 CATS3D_07_AN CATS3D Acceptor-Negative BIN 07 (7.000 – 8.000 Å)
5154 CATS3D_08_AN CATS3D Acceptor-Negative BIN 08 (8.000 – 9.000 Å)
5155 CATS3D_09_AN CATS3D Acceptor-Negative BIN 09 (9.000 – 10.000 Å)
5156 CATS3D_10_AN CATS3D Acceptor-Negative BIN 10 (10.000 – 11.000 Å)
5157 CATS3D_11_AN CATS3D Acceptor-Negative BIN 11 (11.000 – 12.000 Å)
5158 CATS3D_12_AN CATS3D Acceptor-Negative BIN 12 (12.000 – 13.000 Å)
5159 CATS3D_13_AN CATS3D Acceptor-Negative BIN 13 (13.000 – 14.000 Å)
5160 CATS3D_14_AN CATS3D Acceptor-Negative BIN 14 (14.000 – 15.000 Å)
5161 CATS3D_15_AN CATS3D Acceptor-Negative BIN 15 (15.000 – 16.000 Å)
5162 CATS3D_16_AN CATS3D Acceptor-Negative BIN 16 (16.000 – 17.000 Å)
5163 CATS3D_17_AN CATS3D Acceptor-Negative BIN 17 (17.000 – 18.000 Å)
5164 CATS3D_18_AN CATS3D Acceptor-Negative BIN 18 (18.000 – 19.000 Å)
5165 CATS3D_19_AN CATS3D Acceptor-Negative BIN 19 (19.000 – 20.000 Å)
5166 CATS3D_00_AL CATS3D Acceptor-Lipophilic BIN 00 (0.000 – 1.000 Å)
5167 CATS3D_01_AL CATS3D Acceptor-Lipophilic BIN 01 (1.000 – 2.000 Å)
5168 CATS3D_02_AL CATS3D Acceptor-Lipophilic BIN 02 (2.000 – 3.000 Å)
5169 CATS3D_03_AL CATS3D Acceptor-Lipophilic BIN 03 (3.000 – 4.000 Å)
5170 CATS3D_04_AL CATS3D Acceptor-Lipophilic BIN 04 (4.000 – 5.000 Å)
5171 CATS3D_05_AL CATS3D Acceptor-Lipophilic BIN 05 (5.000 – 6.000 Å)
5172 CATS3D_06_AL CATS3D Acceptor-Lipophilic BIN 06 (6.000 – 7.000 Å)
5173 CATS3D_07_AL CATS3D Acceptor-Lipophilic BIN 07 (7.000 – 8.000 Å)
5174 CATS3D_08_AL CATS3D Acceptor-Lipophilic BIN 08 (8.000 – 9.000 Å)
5175 CATS3D_09_AL CATS3D Acceptor-Lipophilic BIN 09 (9.000 – 10.000 Å)
5176 CATS3D_10_AL CATS3D Acceptor-Lipophilic BIN 10 (10.000 – 11.000 Å)
5177 CATS3D_11_AL CATS3D Acceptor-Lipophilic BIN 11 (11.000 – 12.000 Å)
5178 CATS3D_12_AL CATS3D Acceptor-Lipophilic BIN 12 (12.000 – 13.000 Å)
5179 CATS3D_13_AL CATS3D Acceptor-Lipophilic BIN 13 (13.000 – 14.000 Å)
5180 CATS3D_14_AL CATS3D Acceptor-Lipophilic BIN 14 (14.000 – 15.000 Å)
5181 CATS3D_15_AL CATS3D Acceptor-Lipophilic BIN 15 (15.000 – 16.000 Å)
5182 CATS3D_16_AL CATS3D Acceptor-Lipophilic BIN 16 (16.000 – 17.000 Å)
5183 CATS3D_17_AL CATS3D Acceptor-Lipophilic BIN 17 (17.000 – 18.000 Å)
5184 CATS3D_18_AL CATS3D Acceptor-Lipophilic BIN 18 (18.000 – 19.000 Å)
5185 CATS3D_19_AL CATS3D Acceptor-Lipophilic BIN 19 (19.000 – 20.000 Å)
5186 CATS3D_00_PP CATS3D Positive-Positive BIN 00 (0.000 – 1.000 Å)
5187 CATS3D_01_PP CATS3D Positive-Positive BIN 01 (1.000 – 2.000 Å)
5188 CATS3D_02_PP CATS3D Positive-Positive BIN 02 (2.000 – 3.000 Å)
5189 CATS3D_03_PP CATS3D Positive-Positive BIN 03 (3.000 – 4.000 Å)
5190 CATS3D_04_PP CATS3D Positive-Positive BIN 04 (4.000 – 5.000 Å)
5191 CATS3D_05_PP CATS3D Positive-Positive BIN 05 (5.000 – 6.000 Å)
5192 CATS3D_06_PP CATS3D Positive-Positive BIN 06 (6.000 – 7.000 Å)
5193 CATS3D_07_PP CATS3D Positive-Positive BIN 07 (7.000 – 8.000 Å)
5194 CATS3D_08_PP CATS3D Positive-Positive BIN 08 (8.000 – 9.000 Å)
5195 CATS3D_09_PP CATS3D Positive-Positive BIN 09 (9.000 – 10.000 Å)
5196 CATS3D_10_PP CATS3D Positive-Positive BIN 10 (10.000 – 11.000 Å)
5197 CATS3D_11_PP CATS3D Positive-Positive BIN 11 (11.000 – 12.000 Å)
5198 CATS3D_12_PP CATS3D Positive-Positive BIN 12 (12.000 – 13.000 Å)
5199 CATS3D_13_PP CATS3D Positive-Positive BIN 13 (13.000 – 14.000 Å)
5200 CATS3D_14_PP CATS3D Positive-Positive BIN 14 (14.000 – 15.000 Å)
5201 CATS3D_15_PP CATS3D Positive-Positive BIN 15 (15.000 – 16.000 Å)
5202 CATS3D_16_PP CATS3D Positive-Positive BIN 16 (16.000 – 17.000 Å)
5203 CATS3D_17_PP CATS3D Positive-Positive BIN 17 (17.000 – 18.000 Å)
5204 CATS3D_18_PP CATS3D Positive-Positive BIN 18 (18.000 – 19.000 Å)
5205 CATS3D_19_PP CATS3D Positive-Positive BIN 19 (19.000 – 20.000 Å)
5206 CATS3D_00_PN CATS3D Positive-Negative BIN 00 (0.000 – 1.000 Å)
5207 CATS3D_01_PN CATS3D Positive-Negative BIN 01 (1.000 – 2.000 Å)
5208 CATS3D_02_PN CATS3D Positive-Negative BIN 02 (2.000 – 3.000 Å)
5209 CATS3D_03_PN CATS3D Positive-Negative BIN 03 (3.000 – 4.000 Å)
5210 CATS3D_04_PN CATS3D Positive-Negative BIN 04 (4.000 – 5.000 Å)
5211 CATS3D_05_PN CATS3D Positive-Negative BIN 05 (5.000 – 6.000 Å)
5212 CATS3D_06_PN CATS3D Positive-Negative BIN 06 (6.000 – 7.000 Å)
5213 CATS3D_07_PN CATS3D Positive-Negative BIN 07 (7.000 – 8.000 Å)
5214 CATS3D_08_PN CATS3D Positive-Negative BIN 08 (8.000 – 9.000 Å)
5215 CATS3D_09_PN CATS3D Positive-Negative BIN 09 (9.000 – 10.000 Å)
5216 CATS3D_10_PN CATS3D Positive-Negative BIN 10 (10.000 – 11.000 Å)
5217 CATS3D_11_PN CATS3D Positive-Negative BIN 11 (11.000 – 12.000 Å)
5218 CATS3D_12_PN CATS3D Positive-Negative BIN 12 (12.000 – 13.000 Å)
5219 CATS3D_13_PN CATS3D Positive-Negative BIN 13 (13.000 – 14.000 Å)
5220 CATS3D_14_PN CATS3D Positive-Negative BIN 14 (14.000 – 15.000 Å)
5221 CATS3D_15_PN CATS3D Positive-Negative BIN 15 (15.000 – 16.000 Å)
5222 CATS3D_16_PN CATS3D Positive-Negative BIN 16 (16.000 – 17.000 Å)
5223 CATS3D_17_PN CATS3D Positive-Negative BIN 17 (17.000 – 18.000 Å)
5224 CATS3D_18_PN CATS3D Positive-Negative BIN 18 (18.000 – 19.000 Å)
5225 CATS3D_19_PN CATS3D Positive-Negative BIN 19 (19.000 – 20.000 Å)
5226 CATS3D_00_PL CATS3D Positive-Lipophilic BIN 00 (0.000 – 1.000 Å)
5227 CATS3D_01_PL CATS3D Positive-Lipophilic BIN 01 (1.000 – 2.000 Å)
5228 CATS3D_02_PL CATS3D Positive-Lipophilic BIN 02 (2.000 – 3.000 Å)
5229 CATS3D_03_PL CATS3D Positive-Lipophilic BIN 03 (3.000 – 4.000 Å)
5230 CATS3D_04_PL CATS3D Positive-Lipophilic BIN 04 (4.000 – 5.000 Å)
5231 CATS3D_05_PL CATS3D Positive-Lipophilic BIN 05 (5.000 – 6.000 Å)
5232 CATS3D_06_PL CATS3D Positive-Lipophilic BIN 06 (6.000 – 7.000 Å)
5233 CATS3D_07_PL CATS3D Positive-Lipophilic BIN 07 (7.000 – 8.000 Å)
5234 CATS3D_08_PL CATS3D Positive-Lipophilic BIN 08 (8.000 – 9.000 Å)
5235 CATS3D_09_PL CATS3D Positive-Lipophilic BIN 09 (9.000 – 10.000 Å)
5236 CATS3D_10_PL CATS3D Positive-Lipophilic BIN 10 (10.000 – 11.000 Å)
5237 CATS3D_11_PL CATS3D Positive-Lipophilic BIN 11 (11.000 – 12.000 Å)
5238 CATS3D_12_PL CATS3D Positive-Lipophilic BIN 12 (12.000 – 13.000 Å)
5239 CATS3D_13_PL CATS3D Positive-Lipophilic BIN 13 (13.000 – 14.000 Å)
5240 CATS3D_14_PL CATS3D Positive-Lipophilic BIN 14 (14.000 – 15.000 Å)
5241 CATS3D_15_PL CATS3D Positive-Lipophilic BIN 15 (15.000 – 16.000 Å)
5242 CATS3D_16_PL CATS3D Positive-Lipophilic BIN 16 (16.000 – 17.000 Å)
5243 CATS3D_17_PL CATS3D Positive-Lipophilic BIN 17 (17.000 – 18.000 Å)
5244 CATS3D_18_PL CATS3D Positive-Lipophilic BIN 18 (18.000 – 19.000 Å)
5245 CATS3D_19_PL CATS3D Positive-Lipophilic BIN 19 (19.000 – 20.000 Å)
5246 CATS3D_00_NN CATS3D Negative-Negative BIN 00 (0.000 – 1.000 Å)
5247 CATS3D_01_NN CATS3D Negative-Negative BIN 01 (1.000 – 2.000 Å)
5248 CATS3D_02_NN CATS3D Negative-Negative BIN 02 (2.000 – 3.000 Å)
5249 CATS3D_03_NN CATS3D Negative-Negative BIN 03 (3.000 – 4.000 Å)
5250 CATS3D_04_NN CATS3D Negative-Negative BIN 04 (4.000 – 5.000 Å)
5251 CATS3D_05_NN CATS3D Negative-Negative BIN 05 (5.000 – 6.000 Å)
5252 CATS3D_06_NN CATS3D Negative-Negative BIN 06 (6.000 – 7.000 Å)
5253 CATS3D_07_NN CATS3D Negative-Negative BIN 07 (7.000 – 8.000 Å)
5254 CATS3D_08_NN CATS3D Negative-Negative BIN 08 (8.000 – 9.000 Å)
5255 CATS3D_09_NN CATS3D Negative-Negative BIN 09 (9.000 – 10.000 Å)
5256 CATS3D_10_NN CATS3D Negative-Negative BIN 10 (10.000 – 11.000 Å)
5257 CATS3D_11_NN CATS3D Negative-Negative BIN 11 (11.000 – 12.000 Å)
5258 CATS3D_12_NN CATS3D Negative-Negative BIN 12 (12.000 – 13.000 Å)
5259 CATS3D_13_NN CATS3D Negative-Negative BIN 13 (13.000 – 14.000 Å)
5260 CATS3D_14_NN CATS3D Negative-Negative BIN 14 (14.000 – 15.000 Å)
5261 CATS3D_15_NN CATS3D Negative-Negative BIN 15 (15.000 – 16.000 Å)
5262 CATS3D_16_NN CATS3D Negative-Negative BIN 16 (16.000 – 17.000 Å)
5263 CATS3D_17_NN CATS3D Negative-Negative BIN 17 (17.000 – 18.000 Å)
5264 CATS3D_18_NN CATS3D Negative-Negative BIN 18 (18.000 – 19.000 Å)
5265 CATS3D_19_NN CATS3D Negative-Negative BIN 19 (19.000 – 20.000 Å)
5266 CATS3D_00_NL CATS3D Negative-Lipophilic BIN 00 (0.000 – 1.000 Å)
5267 CATS3D_01_NL CATS3D Negative-Lipophilic BIN 01 (1.000 – 2.000 Å)
5268 CATS3D_02_NL CATS3D Negative-Lipophilic BIN 02 (2.000 – 3.000 Å)
5269 CATS3D_03_NL CATS3D Negative-Lipophilic BIN 03 (3.000 – 4.000 Å)
5270 CATS3D_04_NL CATS3D Negative-Lipophilic BIN 04 (4.000 – 5.000 Å)
5271 CATS3D_05_NL CATS3D Negative-Lipophilic BIN 05 (5.000 – 6.000 Å)
5272 CATS3D_06_NL CATS3D Negative-Lipophilic BIN 06 (6.000 – 7.000 Å)
5273 CATS3D_07_NL CATS3D Negative-Lipophilic BIN 07 (7.000 – 8.000 Å)
5274 CATS3D_08_NL CATS3D Negative-Lipophilic BIN 08 (8.000 – 9.000 Å)
5275 CATS3D_09_NL CATS3D Negative-Lipophilic BIN 09 (9.000 – 10.000 Å)
5276 CATS3D_10_NL CATS3D Negative-Lipophilic BIN 10 (10.000 – 11.000 Å)
5277 CATS3D_11_NL CATS3D Negative-Lipophilic BIN 11 (11.000 – 12.000 Å)
5278 CATS3D_12_NL CATS3D Negative-Lipophilic BIN 12 (12.000 – 13.000 Å)
5279 CATS3D_13_NL CATS3D Negative-Lipophilic BIN 13 (13.000 – 14.000 Å)
5280 CATS3D_14_NL CATS3D Negative-Lipophilic BIN 14 (14.000 – 15.000 Å)
5281 CATS3D_15_NL CATS3D Negative-Lipophilic BIN 15 (15.000 – 16.000 Å)
5282 CATS3D_16_NL CATS3D Negative-Lipophilic BIN 16 (16.000 – 17.000 Å)
5283 CATS3D_17_NL CATS3D Negative-Lipophilic BIN 17 (17.000 – 18.000 Å)
5284 CATS3D_18_NL CATS3D Negative-Lipophilic BIN 18 (18.000 – 19.000 Å)
5285 CATS3D_19_NL CATS3D Negative-Lipophilic BIN 19 (19.000 – 20.000 Å)
5286 CATS3D_00_LL CATS3D Lipophilic-Lipophilic BIN 00 (0.000 – 1.000 Å)
5287 CATS3D_01_LL CATS3D Lipophilic-Lipophilic BIN 01 (1.000 – 2.000 Å)
5288 CATS3D_02_LL CATS3D Lipophilic-Lipophilic BIN 02 (2.000 – 3.000 Å)
5289 CATS3D_03_LL CATS3D Lipophilic-Lipophilic BIN 03 (3.000 – 4.000 Å)
5290 CATS3D_04_LL CATS3D Lipophilic-Lipophilic BIN 04 (4.000 – 5.000 Å)
5291 CATS3D_05_LL CATS3D Lipophilic-Lipophilic BIN 05 (5.000 – 6.000 Å)
5292 CATS3D_06_LL CATS3D Lipophilic-Lipophilic BIN 06 (6.000 – 7.000 Å)
5293 CATS3D_07_LL CATS3D Lipophilic-Lipophilic BIN 07 (7.000 – 8.000 Å)
5294 CATS3D_08_LL CATS3D Lipophilic-Lipophilic BIN 08 (8.000 – 9.000 Å)
5295 CATS3D_09_LL CATS3D Lipophilic-Lipophilic BIN 09 (9.000 – 10.000 Å)
5296 CATS3D_10_LL CATS3D Lipophilic-Lipophilic BIN 10 (10.000 – 11.000 Å)
5297 CATS3D_11_LL CATS3D Lipophilic-Lipophilic BIN 11 (11.000 – 12.000 Å)
5298 CATS3D_12_LL CATS3D Lipophilic-Lipophilic BIN 12 (12.000 – 13.000 Å)
5299 CATS3D_13_LL CATS3D Lipophilic-Lipophilic BIN 13 (13.000 – 14.000 Å)
5300 CATS3D_14_LL CATS3D Lipophilic-Lipophilic BIN 14 (14.000 – 15.000 Å)
5301 CATS3D_15_LL CATS3D Lipophilic-Lipophilic BIN 15 (15.000 – 16.000 Å)
5302 CATS3D_16_LL CATS3D Lipophilic-Lipophilic BIN 16 (16.000 – 17.000 Å)
5303 CATS3D_17_LL CATS3D Lipophilic-Lipophilic BIN 17 (17.000 – 18.000 Å)
5304 CATS3D_18_LL CATS3D Lipophilic-Lipophilic BIN 18 (18.000 – 19.000 Å)
5305 CATS3D_19_LL CATS3D Lipophilic-Lipophilic BIN 19 (19.000 – 20.000 Å)