alvaDesc v1 Molecular Descriptors

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

In this page you can find the complete list of molecular descriptors calculated by alvaDesc v1.0.x. Here you can find the list calculated by the latest version of alvaDesc.

Complete list of molecular descriptors calculated by alvaDesc v1.0.x:

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)