alvaDesc Molecular Descriptors

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

Complete list of molecular descriptors calculated by alvaDesc:

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

1. Constitutional indices

No.	Name	Description
1	MW	molecular weight
2	AMW	average molecular weight
3	Sv	sum of atomic van der Waals volumes (scaled on Carbon atom)
4	Se	sum of atomic Sanderson electronegativities (scaled on Carbon atom)
5	Sp	sum of atomic polarizabilities (scaled on Carbon atom)
6	Si	sum of first ionization potentials (scaled on Carbon atom)
7	Mv	mean atomic van der Waals volume (scaled on Carbon atom)
8	Me	mean atomic Sanderson electronegativity (scaled on Carbon atom)
9	Mp	mean atomic polarizability (scaled on Carbon atom)
10	Mi	mean first ionization potential (scaled on Carbon atom)
11	stdMW	standard deviation of atomic weights
12	stdV	standard deviation of atomic van der Waals volume (scaled on Carbon atom)
13	stdE	standard deviation of atomic Sanderson electronegativity (scaled on Carbon atom)
14	stdP	standard deviation of atomic polarizability (scaled on Carbon atom)
15	stdI	standard deviation of first ionization potential (scaled on Carbon atom)
16	GD	graph density
17	nAT	number of atoms
18	nSK	number of non-H atoms
19	nAA	number of aromatic atoms
20	nTA	number of terminal atoms
21	nBT	number of bonds
22	nBO	number of non-H bonds
23	nBM	number of multiple bonds
24	SCBO	sum of conventional bond orders (H-depleted)
25	RBN	number of rotatable bonds
26	RBF	rotatable bond fraction
27	nDB	number of double bonds
28	nTB	number of triple bonds
29	nAB	number of aromatic bonds
30	nH	number of Hydrogen atoms
31	nC	number of Carbon atoms
32	nN	number of Nitrogen atoms
33	nO	number of Oxygen atoms
34	nP	number of Phosphorous atoms
35	nS	number of Sulfur atoms
36	nF	number of Fluorine atoms
37	nCL	number of Chlorine atoms
38	nBR	number of Bromine atoms
39	nI	number of Iodine atoms
40	nB	number of Boron atoms
41	nHM	number of heavy atoms having a principal quantum number greater than 2
42	nHet	number of heteroatoms
43	nX	number of halogen atoms
44	H%	percentage of H atoms
45	C%	percentage of C atoms
46	N%	percentage of N atoms
47	O%	percentage of O atoms
48	X%	percentage of halogen atoms
49	nCsp3	number of sp3 hybridized Carbon atoms
50	nCsp2	number of sp2 hybridized Carbon atoms
51	nCsp	number of sp hybridized Carbon atoms
52	Fsp3	number of sp3 hybridized carbons/total carbon count
53	max_conj_path	maximum number of atoms that can be in conjugation with each other
54	nStructures	number of disconnected structures
55	totalcharge	total charge
56	MWcorr	MW corrected for halogen atoms

2. Ring descriptors

No.	Name	Description
57	nCIC	number of rings (cyclomatic number)
58	nCIR	number of circuits
59	nIR	number of isolated rings
60	nFR	number of fused rings
61	TRS	total ring size
62	Rperim	ring perimeter
63	Rbrid	ring bridge count
64	MCD	molecular cyclized degree
65	RFD	ring fusion density
66	RCI	ring complexity index
67	NRS	number of ring systems
68	NNRS	normalized number of ring systems
69	nRingAtoms	number of ring atoms
70	nSpiro	number of spiro atoms
71	nBridgeHead	number of bridgehead atoms
72	nR03	number of 3-membered rings
73	nR04	number of 4-membered rings
74	nR05	number of 5-membered rings
75	nR06	number of 6-membered rings
76	nR07	number of 7-membered rings
77	nR08	number of 8-membered rings
78	nR09	number of 9-membered rings
79	nR10	number of 10-membered rings
80	nR11	number of 11-membered rings
81	nR12	number of 12-membered rings
82	nBnz	number of benzene-like rings
83	ARR	aromatic ratio
84	AP	aromatic proportion
85	D/Dtr03	distance/detour ring index of order 3
86	D/Dtr04	distance/detour ring index of order 4
87	D/Dtr05	distance/detour ring index of order 5
88	D/Dtr06	distance/detour ring index of order 6
89	D/Dtr07	distance/detour ring index of order 7
90	D/Dtr08	distance/detour ring index of order 8
91	D/Dtr09	distance/detour ring index of order 9
92	D/Dtr10	distance/detour ring index of order 10
93	D/Dtr11	distance/detour ring index of order 11
94	D/Dtr12	distance/detour ring index of order 12

3. Topological indices

No.	Name	Description
95	ZM1	first Zagreb index
96	ZM1V	first Zagreb index by valence vertex degrees
97	ZM1Kup	first Zagreb index by Kupchik vertex degrees
98	ZM1Mad	first Zagreb index by Madan vertex degrees
99	ZM1Per	first Zagreb index by perturbation vertex degrees
100	ZM1MulPer	first Zagreb index by multiplicative perturbation vertex degrees
101	ZM2	second Zagreb index
102	ZM2V	second Zagreb index by valence vertex degrees
103	ZM2Kup	second Zagreb index by Kupchik vertex degrees
104	ZM2Mad	second Zagreb index by Madan vertex degrees
105	ZM2Per	second Zagreb index by perturbation vertex degrees
106	ZM2MulPer	second Zagreb index by multiplicative perturbation vertex degrees
107	ON0	overall modified Zagreb index of order 0
108	ON0V	overall modified Zagreb index of order 0 by valence vertex degrees
109	ON1	overall modified Zagreb index of order 1
110	ON1V	overall modified Zagreb index of order 1 by valence vertex degrees
111	Qindex	quadratic index
112	BBI	Bertz branching index
113	DBI	Dragon branching index
114	SNar	Narumi simple topological index (log function)
115	HNar	Narumi harmonic topological index
116	GNar	Narumi geometric topological index
117	Xt	total structure connectivity index
118	Dz	Pogliani index
119	Ram	ramification index
120	BLI	Kier benzene-likeliness index
121	Pol	polarity number
122	LPRS	log of product of row sums (PRS)
123	MSD	mean square distance index (Balaban)
124	SPI	superpendentic index
125	PJI2	2D Petitjean shape index
126	ECC	eccentricity
127	AECC	average eccentricity
128	DECC	eccentric
129	MDDD	mean distance degree deviation
130	UNIP	unipolarity
131	CENT	centralization
132	VAR	variation
133	ICR	radial centric information index
134	MaxTD	max topological distance
135	MeanTD	mean pairwise topological distance
136	MaxDD	max detour distance
137	MeanDD	mean pairwise detour distance
138	SMTI	Schultz Molecular Topological Index (MTI)
139	SMTIV	Schultz Molecular Topological Index by valence vertex degrees
140	GMTI	Gutman Molecular Topological Index
141	GMTIV	Gutman Molecular Topological Index by valence vertex degrees
142	Xu	Xu index
143	CSI	eccentric connectivity index
144	LPI	Local Polarizability Index
145	Wap	all-path Wiener index
146	S1K	1-path Kier alpha-modified shape index
147	S2K	2-path Kier alpha-modified shape index
148	S3K	3-path Kier alpha-modified shape index
149	PHI	Kier flexibility index
150	FK	Flexibility index based on path length
151	PW2	path/walk 2 – Randic shape index
152	PW3	path/walk 3 – Randic shape index
153	PW4	path/walk 4 – Randic shape index
154	PW5	path/walk 5 – Randic shape index
155	MAXDN	maximal electrotopological negative variation
156	MAXDP	maximal electrotopological positive variation
157	DELS	molecular electrotopological variation
158	TIE	E-state topological parameter
159	Psi_i_s	intrinsic state pseudoconnectivity index – type S
160	Psi_i_A	intrinsic state pseudoconnectivity index – type S average
161	Psi_i_0	intrinsic state pseudoconnectivity index – type 0
162	Psi_i_1	intrinsic state pseudoconnectivity index – type 1
163	Psi_i_t	intrinsic state pseudoconnectivity index – type T
164	Psi_i_0d	intrinsic state pseudoconnectivity index – type 0d
165	Psi_i_1d	intrinsic state pseudoconnectivity index – type 1d
166	Psi_i_1s	intrinsic state pseudoconnectivity index – type 1s
167	Psi_e_A	electrotopological state pseudoconnectivity index – type S average
168	Psi_e_0	electrotopological state pseudoconnectivity index – type 0
169	Psi_e_1	electrotopological state pseudoconnectivity index – type 1
170	Psi_e_t	electrotopological state pseudoconnectivity index – type T
171	Psi_e_0d	electrotopological state pseudoconnectivity index – type 0d
172	Psi_e_1d	electrotopological state pseudoconnectivity index – type 1d
173	Psi_e_1s	electrotopological state pseudoconnectivity index – type 1s
174	BAC	Balaban centric index
175	LOC	lopping centric index
176	C1SP1	Sp carbon bonded to one carbon atom
177	C2SP1	Sp carbon bonded to two carbon atoms
178	C1SP2	Sp2 carbon bonded to one carbon atom
179	C2SP2	Sp2 carbon bonded to two carbon atoms
180	C3SP2	Sp2 carbon bonded to three carbon atoms
181	C1SP3	Sp3 carbon bonded to one carbon atom
182	C2SP3	Sp3 carbon bonded to two carbon atoms
183	C3SP3	Sp3 carbon bonded to three carbon atoms
184	C4SP3	Sp3 carbon bonded to four carbon atoms

4. Walk and path counts

No.	Name	Description
185	MWC01	molecular walk count of order 1
186	MWC02	molecular walk count of order 2
187	MWC03	molecular walk count of order 3
188	MWC04	molecular walk count of order 4
189	MWC05	molecular walk count of order 5
190	MWC06	molecular walk count of order 6
191	MWC07	molecular walk count of order 7
192	MWC08	molecular walk count of order 8
193	MWC09	molecular walk count of order 9
194	MWC10	molecular walk count of order 10
195	SRW02	self-returning walk count of order 2
196	SRW03	self-returning walk count of order 3
197	SRW04	self-returning walk count of order 4
198	SRW05	self-returning walk count of order 5
199	SRW06	self-returning walk count of order 6
200	SRW07	self-returning walk count of order 7
201	SRW08	self-returning walk count of order 8
202	SRW09	self-returning walk count of order 9
203	SRW10	self-returning walk count of order 10
204	MPC01	molecular path count of order 1 (no. of non-H bonds)
205	MPC02	molecular path count of order 2 (Gordon-Scantlebury index)
206	MPC03	molecular path count of order 3
207	MPC04	molecular path count of order 4
208	MPC05	molecular path count of order 5
209	MPC06	molecular path count of order 6
210	MPC07	molecular path count of order 7
211	MPC08	molecular path count of order 8
212	MPC09	molecular path count of order 9
213	MPC10	molecular path count of order 10
214	piPC01	molecular multiple path count of order 1
215	piPC02	molecular multiple path count of order 2
216	piPC03	molecular multiple path count of order 3
217	piPC04	molecular multiple path count of order 4
218	piPC05	molecular multiple path count of order 5
219	piPC06	molecular multiple path count of order 6
220	piPC07	molecular multiple path count of order 7
221	piPC08	molecular multiple path count of order 8
222	piPC09	molecular multiple path count of order 9
223	piPC10	molecular multiple path count of order 10
224	TWC	total walk count
225	TPC	total path count
226	piID	conventional bond order ID number
227	PCR	ratio of multiple path count over path count
228	PCD	difference between multiple path count and path count
229	CID	Randic ID number
230	BID	Balaban ID number

5. Connectivity indices

No.	Name	Description
231	X0	connectivity index of order 0
232	X1	connectivity index of order 1 (Randic connectivity index)
233	X2	connectivity index of order 2
234	X3	connectivity index of order 3
235	X4	connectivity index of order 4
236	X5	connectivity index of order 5
237	X0A	average connectivity index of order 0
238	X1A	average connectivity index of order 1
239	X2A	average connectivity index of order 2
240	X3A	average connectivity index of order 3
241	X4A	average connectivity index of order 4
242	X5A	average connectivity index of order 5
243	X0v	valence connectivity index of order 0
244	X1v	valence connectivity index of order 1
245	X2v	valence connectivity index of order 2
246	X3v	valence connectivity index of order 3
247	X4v	valence connectivity index of order 4
248	X5v	valence connectivity index of order 5
249	X0Av	average valence connectivity index of order 0
250	X1Av	average valence connectivity index of order 1
251	X2Av	average valence connectivity index of order 2
252	X3Av	average valence connectivity index of order 3
253	X4Av	average valence connectivity index of order 4
254	X5Av	average valence connectivity index of order 5
255	X0sol	solvation connectivity index of order 0
256	X1sol	solvation connectivity index of order 1
257	X2sol	solvation connectivity index of order 2
258	X3sol	solvation connectivity index of order 3
259	X4sol	solvation connectivity index of order 4
260	X5sol	solvation connectivity index of order 5
261	XMOD	modified Randic index
262	RDCHI	reciprocal distance sum Randic-like index
263	RDSQ	reciprocal distance sum inverse Randic-like index
264	X1Kup	Kupchik connectivity index
265	X1Mad	connectivity topochemical index
266	X1Per	perturbation connectivity index
267	X1MulPer	multiplicative perturbation connectivity index

6. Information indices

No.	Name	Description
268	ISIZ	information index on molecular size
269	IAC	total information index on atomic composition
270	AAC	mean information index on atomic composition
271	IDE	mean information content on the distance equality
272	IDM	mean information content on the distance magnitude
273	IDDE	mean information content on the distance degree equality
274	IDDM	mean information content on the distance degree magnitude
275	IDET	total information content on the distance equality
276	IDMT	total information content on the distance magnitude
277	IVDE	mean information content on the vertex degree equality
278	IVDM	mean information content on the vertex degree magnitude
279	Ges	Number of symmetry classes (based on electrotopological state)
280	rGes	Relative number of symmetry classes (based on electrotopological state)
281	S0K	Kier symmetry index
282	HVcpx	graph vertex complexity index
283	HDcpx	graph distance complexity index (log function)
284	Uindex	Balaban U index
285	Vindex	Balaban V index
286	Xindex	Balaban X index
287	Yindex	Balaban Y index
288	BertzCT	Bertz complexity index
289	IC0	Information Content index (neighborhood symmetry of 0-order)
290	IC1	Information Content index (neighborhood symmetry of 1-order)
291	IC2	Information Content index (neighborhood symmetry of 2-order)
292	IC3	Information Content index (neighborhood symmetry of 3-order)
293	IC4	Information Content index (neighborhood symmetry of 4-order)
294	IC5	Information Content index (neighborhood symmetry of 5-order)
295	TIC0	Total Information Content index (neighborhood symmetry of 0-order)
296	TIC1	Total Information Content index (neighborhood symmetry of 1-order)
297	TIC2	Total Information Content index (neighborhood symmetry of 2-order)
298	TIC3	Total Information Content index (neighborhood symmetry of 3-order)
299	TIC4	Total Information Content index (neighborhood symmetry of 4-order)
300	TIC5	Total Information Content index (neighborhood symmetry of 5-order)
301	SIC0	Structural Information Content index (neighborhood symmetry of 0-order)
302	SIC1	Structural Information Content index (neighborhood symmetry of 1-order)
303	SIC2	Structural Information Content index (neighborhood symmetry of 2-order)
304	SIC3	Structural Information Content index (neighborhood symmetry of 3-order)
305	SIC4	Structural Information Content index (neighborhood symmetry of 4-order)
306	SIC5	Structural Information Content index (neighborhood symmetry of 5-order)
307	CIC0	Complementary Information Content index (neighborhood symmetry of 0-order)
308	CIC1	Complementary Information Content index (neighborhood symmetry of 1-order)
309	CIC2	Complementary Information Content index (neighborhood symmetry of 2-order)
310	CIC3	Complementary Information Content index (neighborhood symmetry of 3-order)
311	CIC4	Complementary Information Content index (neighborhood symmetry of 4-order)
312	CIC5	Complementary Information Content index (neighborhood symmetry of 5-order)
313	BIC0	Bond Information Content index (neighborhood symmetry of 0-order)
314	BIC1	Bond Information Content index (neighborhood symmetry of 1-order)
315	BIC2	Bond Information Content index (neighborhood symmetry of 2-order)
316	BIC3	Bond Information Content index (neighborhood symmetry of 3-order)
317	BIC4	Bond Information Content index (neighborhood symmetry of 4-order)
318	BIC5	Bond Information Content index (neighborhood symmetry of 5-order)

7. 2D matrix-based descriptors

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

8. 2D autocorrelations

No.	Name	Description
927	ATS0m	Broto-Moreau autocorrelation of lag 0 (log function) weighted by mass
928	ATS1m	Broto-Moreau autocorrelation of lag 1 (log function) weighted by mass
929	ATS2m	Broto-Moreau autocorrelation of lag 2 (log function) weighted by mass
930	ATS3m	Broto-Moreau autocorrelation of lag 3 (log function) weighted by mass
931	ATS4m	Broto-Moreau autocorrelation of lag 4 (log function) weighted by mass
932	ATS5m	Broto-Moreau autocorrelation of lag 5 (log function) weighted by mass
933	ATS6m	Broto-Moreau autocorrelation of lag 6 (log function) weighted by mass
934	ATS7m	Broto-Moreau autocorrelation of lag 7 (log function) weighted by mass
935	ATS8m	Broto-Moreau autocorrelation of lag 8 (log function) weighted by mass
936	ATS0v	Broto-Moreau autocorrelation of lag 0 (log function) weighted by van der Waals volume
937	ATS1v	Broto-Moreau autocorrelation of lag 1 (log function) weighted by van der Waals volume
938	ATS2v	Broto-Moreau autocorrelation of lag 2 (log function) weighted by van der Waals volume
939	ATS3v	Broto-Moreau autocorrelation of lag 3 (log function) weighted by van der Waals volume
940	ATS4v	Broto-Moreau autocorrelation of lag 4 (log function) weighted by van der Waals volume
941	ATS5v	Broto-Moreau autocorrelation of lag 5 (log function) weighted by van der Waals volume
942	ATS6v	Broto-Moreau autocorrelation of lag 6 (log function) weighted by van der Waals volume
943	ATS7v	Broto-Moreau autocorrelation of lag 7 (log function) weighted by van der Waals volume
944	ATS8v	Broto-Moreau autocorrelation of lag 8 (log function) weighted by van der Waals volume
945	ATS0e	Broto-Moreau autocorrelation of lag 0 (log function) weighted by Sanderson electronegativity
946	ATS1e	Broto-Moreau autocorrelation of lag 1 (log function) weighted by Sanderson electronegativity
947	ATS2e	Broto-Moreau autocorrelation of lag 2 (log function) weighted by Sanderson electronegativity
948	ATS3e	Broto-Moreau autocorrelation of lag 3 (log function) weighted by Sanderson electronegativity
949	ATS4e	Broto-Moreau autocorrelation of lag 4 (log function) weighted by Sanderson electronegativity
950	ATS5e	Broto-Moreau autocorrelation of lag 5 (log function) weighted by Sanderson electronegativity
951	ATS6e	Broto-Moreau autocorrelation of lag 6 (log function) weighted by Sanderson electronegativity
952	ATS7e	Broto-Moreau autocorrelation of lag 7 (log function) weighted by Sanderson electronegativity
953	ATS8e	Broto-Moreau autocorrelation of lag 8 (log function) weighted by Sanderson electronegativity
954	ATS0p	Broto-Moreau autocorrelation of lag 0 (log function) weighted by polarizability
955	ATS1p	Broto-Moreau autocorrelation of lag 1 (log function) weighted by polarizability
956	ATS2p	Broto-Moreau autocorrelation of lag 2 (log function) weighted by polarizability
957	ATS3p	Broto-Moreau autocorrelation of lag 3 (log function) weighted by polarizability
958	ATS4p	Broto-Moreau autocorrelation of lag 4 (log function) weighted by polarizability
959	ATS5p	Broto-Moreau autocorrelation of lag 5 (log function) weighted by polarizability
960	ATS6p	Broto-Moreau autocorrelation of lag 6 (log function) weighted by polarizability
961	ATS7p	Broto-Moreau autocorrelation of lag 7 (log function) weighted by polarizability
962	ATS8p	Broto-Moreau autocorrelation of lag 8 (log function) weighted by polarizability
963	ATS0i	Broto-Moreau autocorrelation of lag 0 (log function) weighted by ionization potential
964	ATS1i	Broto-Moreau autocorrelation of lag 1 (log function) weighted by ionization potential
965	ATS2i	Broto-Moreau autocorrelation of lag 2 (log function) weighted by ionization potential
966	ATS3i	Broto-Moreau autocorrelation of lag 3 (log function) weighted by ionization potential
967	ATS4i	Broto-Moreau autocorrelation of lag 4 (log function) weighted by ionization potential
968	ATS5i	Broto-Moreau autocorrelation of lag 5 (log function) weighted by ionization potential
969	ATS6i	Broto-Moreau autocorrelation of lag 6 (log function) weighted by ionization potential
970	ATS7i	Broto-Moreau autocorrelation of lag 7 (log function) weighted by ionization potential
971	ATS8i	Broto-Moreau autocorrelation of lag 8 (log function) weighted by ionization potential
972	ATS0s	Broto-Moreau autocorrelation of lag 0 (log function) weighted by I-state
973	ATS1s	Broto-Moreau autocorrelation of lag 1 (log function) weighted by I-state
974	ATS2s	Broto-Moreau autocorrelation of lag 2 (log function) weighted by I-state
975	ATS3s	Broto-Moreau autocorrelation of lag 3 (log function) weighted by I-state
976	ATS4s	Broto-Moreau autocorrelation of lag 4 (log function) weighted by I-state
977	ATS5s	Broto-Moreau autocorrelation of lag 5 (log function) weighted by I-state
978	ATS6s	Broto-Moreau autocorrelation of lag 6 (log function) weighted by I-state
979	ATS7s	Broto-Moreau autocorrelation of lag 7 (log function) weighted by I-state
980	ATS8s	Broto-Moreau autocorrelation of lag 8 (log function) weighted by I-state
981	ATSC0m	Centred Broto-Moreau autocorrelation of lag 0 weighted by mass
982	ATSC1m	Centred Broto-Moreau autocorrelation of lag 1 weighted by mass
983	ATSC2m	Centred Broto-Moreau autocorrelation of lag 2 weighted by mass
984	ATSC3m	Centred Broto-Moreau autocorrelation of lag 3 weighted by mass
985	ATSC4m	Centred Broto-Moreau autocorrelation of lag 4 weighted by mass
986	ATSC5m	Centred Broto-Moreau autocorrelation of lag 5 weighted by mass
987	ATSC6m	Centred Broto-Moreau autocorrelation of lag 6 weighted by mass
988	ATSC7m	Centred Broto-Moreau autocorrelation of lag 7 weighted by mass
989	ATSC8m	Centred Broto-Moreau autocorrelation of lag 8 weighted by mass
990	ATSC0v	Centred Broto-Moreau autocorrelation of lag 0 weighted by van der Waals volume
991	ATSC1v	Centred Broto-Moreau autocorrelation of lag 1 weighted by van der Waals volume
992	ATSC2v	Centred Broto-Moreau autocorrelation of lag 2 weighted by van der Waals volume
993	ATSC3v	Centred Broto-Moreau autocorrelation of lag 3 weighted by van der Waals volume
994	ATSC4v	Centred Broto-Moreau autocorrelation of lag 4 weighted by van der Waals volume
995	ATSC5v	Centred Broto-Moreau autocorrelation of lag 5 weighted by van der Waals volume
996	ATSC6v	Centred Broto-Moreau autocorrelation of lag 6 weighted by van der Waals volume
997	ATSC7v	Centred Broto-Moreau autocorrelation of lag 7 weighted by van der Waals volume
998	ATSC8v	Centred Broto-Moreau autocorrelation of lag 8 weighted by van der Waals volume
999	ATSC0e	Centred Broto-Moreau autocorrelation of lag 0 weighted by Sanderson electronegativity
1000	ATSC1e	Centred Broto-Moreau autocorrelation of lag 1 weighted by Sanderson electronegativity
1001	ATSC2e	Centred Broto-Moreau autocorrelation of lag 2 weighted by Sanderson electronegativity
1002	ATSC3e	Centred Broto-Moreau autocorrelation of lag 3 weighted by Sanderson electronegativity
1003	ATSC4e	Centred Broto-Moreau autocorrelation of lag 4 weighted by Sanderson electronegativity
1004	ATSC5e	Centred Broto-Moreau autocorrelation of lag 5 weighted by Sanderson electronegativity
1005	ATSC6e	Centred Broto-Moreau autocorrelation of lag 6 weighted by Sanderson electronegativity
1006	ATSC7e	Centred Broto-Moreau autocorrelation of lag 7 weighted by Sanderson electronegativity
1007	ATSC8e	Centred Broto-Moreau autocorrelation of lag 8 weighted by Sanderson electronegativity
1008	ATSC0p	Centred Broto-Moreau autocorrelation of lag 0 weighted by polarizability
1009	ATSC1p	Centred Broto-Moreau autocorrelation of lag 1 weighted by polarizability
1010	ATSC2p	Centred Broto-Moreau autocorrelation of lag 2 weighted by polarizability
1011	ATSC3p	Centred Broto-Moreau autocorrelation of lag 3 weighted by polarizability
1012	ATSC4p	Centred Broto-Moreau autocorrelation of lag 4 weighted by polarizability
1013	ATSC5p	Centred Broto-Moreau autocorrelation of lag 5 weighted by polarizability
1014	ATSC6p	Centred Broto-Moreau autocorrelation of lag 6 weighted by polarizability
1015	ATSC7p	Centred Broto-Moreau autocorrelation of lag 7 weighted by polarizability
1016	ATSC8p	Centred Broto-Moreau autocorrelation of lag 8 weighted by polarizability
1017	ATSC0i	Centred Broto-Moreau autocorrelation of lag 0 weighted by ionization potential
1018	ATSC1i	Centred Broto-Moreau autocorrelation of lag 1 weighted by ionization potential
1019	ATSC2i	Centred Broto-Moreau autocorrelation of lag 2 weighted by ionization potential
1020	ATSC3i	Centred Broto-Moreau autocorrelation of lag 3 weighted by ionization potential
1021	ATSC4i	Centred Broto-Moreau autocorrelation of lag 4 weighted by ionization potential
1022	ATSC5i	Centred Broto-Moreau autocorrelation of lag 5 weighted by ionization potential
1023	ATSC6i	Centred Broto-Moreau autocorrelation of lag 6 weighted by ionization potential
1024	ATSC7i	Centred Broto-Moreau autocorrelation of lag 7 weighted by ionization potential
1025	ATSC8i	Centred Broto-Moreau autocorrelation of lag 8 weighted by ionization potential
1026	ATSC0s	Centred Broto-Moreau autocorrelation of lag 0 weighted by I-state
1027	ATSC1s	Centred Broto-Moreau autocorrelation of lag 1 weighted by I-state
1028	ATSC2s	Centred Broto-Moreau autocorrelation of lag 2 weighted by I-state
1029	ATSC3s	Centred Broto-Moreau autocorrelation of lag 3 weighted by I-state
1030	ATSC4s	Centred Broto-Moreau autocorrelation of lag 4 weighted by I-state
1031	ATSC5s	Centred Broto-Moreau autocorrelation of lag 5 weighted by I-state
1032	ATSC6s	Centred Broto-Moreau autocorrelation of lag 6 weighted by I-state
1033	ATSC7s	Centred Broto-Moreau autocorrelation of lag 7 weighted by I-state
1034	ATSC8s	Centred Broto-Moreau autocorrelation of lag 8 weighted by I-state
1035	MATS1m	Moran autocorrelation of lag 1 weighted by mass
1036	MATS2m	Moran autocorrelation of lag 2 weighted by mass
1037	MATS3m	Moran autocorrelation of lag 3 weighted by mass
1038	MATS4m	Moran autocorrelation of lag 4 weighted by mass
1039	MATS5m	Moran autocorrelation of lag 5 weighted by mass
1040	MATS6m	Moran autocorrelation of lag 6 weighted by mass
1041	MATS7m	Moran autocorrelation of lag 7 weighted by mass
1042	MATS8m	Moran autocorrelation of lag 8 weighted by mass
1043	MATS1v	Moran autocorrelation of lag 1 weighted by van der Waals volume
1044	MATS2v	Moran autocorrelation of lag 2 weighted by van der Waals volume
1045	MATS3v	Moran autocorrelation of lag 3 weighted by van der Waals volume
1046	MATS4v	Moran autocorrelation of lag 4 weighted by van der Waals volume
1047	MATS5v	Moran autocorrelation of lag 5 weighted by van der Waals volume
1048	MATS6v	Moran autocorrelation of lag 6 weighted by van der Waals volume
1049	MATS7v	Moran autocorrelation of lag 7 weighted by van der Waals volume
1050	MATS8v	Moran autocorrelation of lag 8 weighted by van der Waals volume
1051	MATS1e	Moran autocorrelation of lag 1 weighted by Sanderson electronegativity
1052	MATS2e	Moran autocorrelation of lag 2 weighted by Sanderson electronegativity
1053	MATS3e	Moran autocorrelation of lag 3 weighted by Sanderson electronegativity
1054	MATS4e	Moran autocorrelation of lag 4 weighted by Sanderson electronegativity
1055	MATS5e	Moran autocorrelation of lag 5 weighted by Sanderson electronegativity
1056	MATS6e	Moran autocorrelation of lag 6 weighted by Sanderson electronegativity
1057	MATS7e	Moran autocorrelation of lag 7 weighted by Sanderson electronegativity
1058	MATS8e	Moran autocorrelation of lag 8 weighted by Sanderson electronegativity
1059	MATS1p	Moran autocorrelation of lag 1 weighted by polarizability
1060	MATS2p	Moran autocorrelation of lag 2 weighted by polarizability
1061	MATS3p	Moran autocorrelation of lag 3 weighted by polarizability
1062	MATS4p	Moran autocorrelation of lag 4 weighted by polarizability
1063	MATS5p	Moran autocorrelation of lag 5 weighted by polarizability
1064	MATS6p	Moran autocorrelation of lag 6 weighted by polarizability
1065	MATS7p	Moran autocorrelation of lag 7 weighted by polarizability
1066	MATS8p	Moran autocorrelation of lag 8 weighted by polarizability
1067	MATS1i	Moran autocorrelation of lag 1 weighted by ionization potential
1068	MATS2i	Moran autocorrelation of lag 2 weighted by ionization potential
1069	MATS3i	Moran autocorrelation of lag 3 weighted by ionization potential
1070	MATS4i	Moran autocorrelation of lag 4 weighted by ionization potential
1071	MATS5i	Moran autocorrelation of lag 5 weighted by ionization potential
1072	MATS6i	Moran autocorrelation of lag 6 weighted by ionization potential
1073	MATS7i	Moran autocorrelation of lag 7 weighted by ionization potential
1074	MATS8i	Moran autocorrelation of lag 8 weighted by ionization potential
1075	MATS1s	Moran autocorrelation of lag 1 weighted by I-state
1076	MATS2s	Moran autocorrelation of lag 2 weighted by I-state
1077	MATS3s	Moran autocorrelation of lag 3 weighted by I-state
1078	MATS4s	Moran autocorrelation of lag 4 weighted by I-state
1079	MATS5s	Moran autocorrelation of lag 5 weighted by I-state
1080	MATS6s	Moran autocorrelation of lag 6 weighted by I-state
1081	MATS7s	Moran autocorrelation of lag 7 weighted by I-state
1082	MATS8s	Moran autocorrelation of lag 8 weighted by I-state
1083	GATS1m	Geary autocorrelation of lag 1 weighted by mass
1084	GATS2m	Geary autocorrelation of lag 2 weighted by mass
1085	GATS3m	Geary autocorrelation of lag 3 weighted by mass
1086	GATS4m	Geary autocorrelation of lag 4 weighted by mass
1087	GATS5m	Geary autocorrelation of lag 5 weighted by mass
1088	GATS6m	Geary autocorrelation of lag 6 weighted by mass
1089	GATS7m	Geary autocorrelation of lag 7 weighted by mass
1090	GATS8m	Geary autocorrelation of lag 8 weighted by mass
1091	GATS1v	Geary autocorrelation of lag 1 weighted by van der Waals volume
1092	GATS2v	Geary autocorrelation of lag 2 weighted by van der Waals volume
1093	GATS3v	Geary autocorrelation of lag 3 weighted by van der Waals volume
1094	GATS4v	Geary autocorrelation of lag 4 weighted by van der Waals volume
1095	GATS5v	Geary autocorrelation of lag 5 weighted by van der Waals volume
1096	GATS6v	Geary autocorrelation of lag 6 weighted by van der Waals volume
1097	GATS7v	Geary autocorrelation of lag 7 weighted by van der Waals volume
1098	GATS8v	Geary autocorrelation of lag 8 weighted by van der Waals volume
1099	GATS1e	Geary autocorrelation of lag 1 weighted by Sanderson electronegativity
1100	GATS2e	Geary autocorrelation of lag 2 weighted by Sanderson electronegativity
1101	GATS3e	Geary autocorrelation of lag 3 weighted by Sanderson electronegativity
1102	GATS4e	Geary autocorrelation of lag 4 weighted by Sanderson electronegativity
1103	GATS5e	Geary autocorrelation of lag 5 weighted by Sanderson electronegativity
1104	GATS6e	Geary autocorrelation of lag 6 weighted by Sanderson electronegativity
1105	GATS7e	Geary autocorrelation of lag 7 weighted by Sanderson electronegativity
1106	GATS8e	Geary autocorrelation of lag 8 weighted by Sanderson electronegativity
1107	GATS1p	Geary autocorrelation of lag 1 weighted by polarizability
1108	GATS2p	Geary autocorrelation of lag 2 weighted by polarizability
1109	GATS3p	Geary autocorrelation of lag 3 weighted by polarizability
1110	GATS4p	Geary autocorrelation of lag 4 weighted by polarizability
1111	GATS5p	Geary autocorrelation of lag 5 weighted by polarizability
1112	GATS6p	Geary autocorrelation of lag 6 weighted by polarizability
1113	GATS7p	Geary autocorrelation of lag 7 weighted by polarizability
1114	GATS8p	Geary autocorrelation of lag 8 weighted by polarizability
1115	GATS1i	Geary autocorrelation of lag 1 weighted by ionization potential
1116	GATS2i	Geary autocorrelation of lag 2 weighted by ionization potential
1117	GATS3i	Geary autocorrelation of lag 3 weighted by ionization potential
1118	GATS4i	Geary autocorrelation of lag 4 weighted by ionization potential
1119	GATS5i	Geary autocorrelation of lag 5 weighted by ionization potential
1120	GATS6i	Geary autocorrelation of lag 6 weighted by ionization potential
1121	GATS7i	Geary autocorrelation of lag 7 weighted by ionization potential
1122	GATS8i	Geary autocorrelation of lag 8 weighted by ionization potential
1123	GATS1s	Geary autocorrelation of lag 1 weighted by I-state
1124	GATS2s	Geary autocorrelation of lag 2 weighted by I-state
1125	GATS3s	Geary autocorrelation of lag 3 weighted by I-state
1126	GATS4s	Geary autocorrelation of lag 4 weighted by I-state
1127	GATS5s	Geary autocorrelation of lag 5 weighted by I-state
1128	GATS6s	Geary autocorrelation of lag 6 weighted by I-state
1129	GATS7s	Geary autocorrelation of lag 7 weighted by I-state
1130	GATS8s	Geary autocorrelation of lag 8 weighted by I-state
1131	GGI1	topological charge index of order 1
1132	GGI2	topological charge index of order 2
1133	GGI3	topological charge index of order 3
1134	GGI4	topological charge index of order 4
1135	GGI5	topological charge index of order 5
1136	GGI6	topological charge index of order 6
1137	GGI7	topological charge index of order 7
1138	GGI8	topological charge index of order 8
1139	GGI9	topological charge index of order 9
1140	GGI10	topological charge index of order 10
1141	JGI1	mean topological charge index of order 1
1142	JGI2	mean topological charge index of order 2
1143	JGI3	mean topological charge index of order 3
1144	JGI4	mean topological charge index of order 4
1145	JGI5	mean topological charge index of order 5
1146	JGI6	mean topological charge index of order 6
1147	JGI7	mean topological charge index of order 7
1148	JGI8	mean topological charge index of order 8
1149	JGI9	mean topological charge index of order 9
1150	JGI10	mean topological charge index of order 10
1151	JGT	global topological charge index

9. Burden eigenvalues

No.	Name	Description
1152	SpMax1_Bh(m)	largest eigenvalue n. 1 of Burden matrix weighted by mass
1153	SpMax2_Bh(m)	largest eigenvalue n. 2 of Burden matrix weighted by mass
1154	SpMax3_Bh(m)	largest eigenvalue n. 3 of Burden matrix weighted by mass
1155	SpMax4_Bh(m)	largest eigenvalue n. 4 of Burden matrix weighted by mass
1156	SpMax5_Bh(m)	largest eigenvalue n. 5 of Burden matrix weighted by mass
1157	SpMax6_Bh(m)	largest eigenvalue n. 6 of Burden matrix weighted by mass
1158	SpMax7_Bh(m)	largest eigenvalue n. 7 of Burden matrix weighted by mass
1159	SpMax8_Bh(m)	largest eigenvalue n. 8 of Burden matrix weighted by mass
1160	SpMax1_Bh(v)	largest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume
1161	SpMax2_Bh(v)	largest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume
1162	SpMax3_Bh(v)	largest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume
1163	SpMax4_Bh(v)	largest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume
1164	SpMax5_Bh(v)	largest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume
1165	SpMax6_Bh(v)	largest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume
1166	SpMax7_Bh(v)	largest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume
1167	SpMax8_Bh(v)	largest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume
1168	SpMax1_Bh(e)	largest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity
1169	SpMax2_Bh(e)	largest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity
1170	SpMax3_Bh(e)	largest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity
1171	SpMax4_Bh(e)	largest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity
1172	SpMax5_Bh(e)	largest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity
1173	SpMax6_Bh(e)	largest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity
1174	SpMax7_Bh(e)	largest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity
1175	SpMax8_Bh(e)	largest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity
1176	SpMax1_Bh(p)	largest eigenvalue n. 1 of Burden matrix weighted by polarizability
1177	SpMax2_Bh(p)	largest eigenvalue n. 2 of Burden matrix weighted by polarizability
1178	SpMax3_Bh(p)	largest eigenvalue n. 3 of Burden matrix weighted by polarizability
1179	SpMax4_Bh(p)	largest eigenvalue n. 4 of Burden matrix weighted by polarizability
1180	SpMax5_Bh(p)	largest eigenvalue n. 5 of Burden matrix weighted by polarizability
1181	SpMax6_Bh(p)	largest eigenvalue n. 6 of Burden matrix weighted by polarizability
1182	SpMax7_Bh(p)	largest eigenvalue n. 7 of Burden matrix weighted by polarizability
1183	SpMax8_Bh(p)	largest eigenvalue n. 8 of Burden matrix weighted by polarizability
1184	SpMax1_Bh(i)	largest eigenvalue n. 1 of Burden matrix weighted by ionization potential
1185	SpMax2_Bh(i)	largest eigenvalue n. 2 of Burden matrix weighted by ionization potential
1186	SpMax3_Bh(i)	largest eigenvalue n. 3 of Burden matrix weighted by ionization potential
1187	SpMax4_Bh(i)	largest eigenvalue n. 4 of Burden matrix weighted by ionization potential
1188	SpMax5_Bh(i)	largest eigenvalue n. 5 of Burden matrix weighted by ionization potential
1189	SpMax6_Bh(i)	largest eigenvalue n. 6 of Burden matrix weighted by ionization potential
1190	SpMax7_Bh(i)	largest eigenvalue n. 7 of Burden matrix weighted by ionization potential
1191	SpMax8_Bh(i)	largest eigenvalue n. 8 of Burden matrix weighted by ionization potential
1192	SpMax1_Bh(s)	largest eigenvalue n. 1 of Burden matrix weighted by I-state
1193	SpMax2_Bh(s)	largest eigenvalue n. 2 of Burden matrix weighted by I-state
1194	SpMax3_Bh(s)	largest eigenvalue n. 3 of Burden matrix weighted by I-state
1195	SpMax4_Bh(s)	largest eigenvalue n. 4 of Burden matrix weighted by I-state
1196	SpMax5_Bh(s)	largest eigenvalue n. 5 of Burden matrix weighted by I-state
1197	SpMax6_Bh(s)	largest eigenvalue n. 6 of Burden matrix weighted by I-state
1198	SpMax7_Bh(s)	largest eigenvalue n. 7 of Burden matrix weighted by I-state
1199	SpMax8_Bh(s)	largest eigenvalue n. 8 of Burden matrix weighted by I-state
1200	SpMin1_Bh(m)	smallest eigenvalue n. 1 of Burden matrix weighted by mass
1201	SpMin2_Bh(m)	smallest eigenvalue n. 2 of Burden matrix weighted by mass
1202	SpMin3_Bh(m)	smallest eigenvalue n. 3 of Burden matrix weighted by mass
1203	SpMin4_Bh(m)	smallest eigenvalue n. 4 of Burden matrix weighted by mass
1204	SpMin5_Bh(m)	smallest eigenvalue n. 5 of Burden matrix weighted by mass
1205	SpMin6_Bh(m)	smallest eigenvalue n. 6 of Burden matrix weighted by mass
1206	SpMin7_Bh(m)	smallest eigenvalue n. 7 of Burden matrix weighted by mass
1207	SpMin8_Bh(m)	smallest eigenvalue n. 8 of Burden matrix weighted by mass
1208	SpMin1_Bh(v)	smallest eigenvalue n. 1 of Burden matrix weighted by van der Waals volume
1209	SpMin2_Bh(v)	smallest eigenvalue n. 2 of Burden matrix weighted by van der Waals volume
1210	SpMin3_Bh(v)	smallest eigenvalue n. 3 of Burden matrix weighted by van der Waals volume
1211	SpMin4_Bh(v)	smallest eigenvalue n. 4 of Burden matrix weighted by van der Waals volume
1212	SpMin5_Bh(v)	smallest eigenvalue n. 5 of Burden matrix weighted by van der Waals volume
1213	SpMin6_Bh(v)	smallest eigenvalue n. 6 of Burden matrix weighted by van der Waals volume
1214	SpMin7_Bh(v)	smallest eigenvalue n. 7 of Burden matrix weighted by van der Waals volume
1215	SpMin8_Bh(v)	smallest eigenvalue n. 8 of Burden matrix weighted by van der Waals volume
1216	SpMin1_Bh(e)	smallest eigenvalue n. 1 of Burden matrix weighted by Sanderson electronegativity
1217	SpMin2_Bh(e)	smallest eigenvalue n. 2 of Burden matrix weighted by Sanderson electronegativity
1218	SpMin3_Bh(e)	smallest eigenvalue n. 3 of Burden matrix weighted by Sanderson electronegativity
1219	SpMin4_Bh(e)	smallest eigenvalue n. 4 of Burden matrix weighted by Sanderson electronegativity
1220	SpMin5_Bh(e)	smallest eigenvalue n. 5 of Burden matrix weighted by Sanderson electronegativity
1221	SpMin6_Bh(e)	smallest eigenvalue n. 6 of Burden matrix weighted by Sanderson electronegativity
1222	SpMin7_Bh(e)	smallest eigenvalue n. 7 of Burden matrix weighted by Sanderson electronegativity
1223	SpMin8_Bh(e)	smallest eigenvalue n. 8 of Burden matrix weighted by Sanderson electronegativity
1224	SpMin1_Bh(p)	smallest eigenvalue n. 1 of Burden matrix weighted by polarizability
1225	SpMin2_Bh(p)	smallest eigenvalue n. 2 of Burden matrix weighted by polarizability
1226	SpMin3_Bh(p)	smallest eigenvalue n. 3 of Burden matrix weighted by polarizability
1227	SpMin4_Bh(p)	smallest eigenvalue n. 4 of Burden matrix weighted by polarizability
1228	SpMin5_Bh(p)	smallest eigenvalue n. 5 of Burden matrix weighted by polarizability
1229	SpMin6_Bh(p)	smallest eigenvalue n. 6 of Burden matrix weighted by polarizability
1230	SpMin7_Bh(p)	smallest eigenvalue n. 7 of Burden matrix weighted by polarizability
1231	SpMin8_Bh(p)	smallest eigenvalue n. 8 of Burden matrix weighted by polarizability
1232	SpMin1_Bh(i)	smallest eigenvalue n. 1 of Burden matrix weighted by ionization potential
1233	SpMin2_Bh(i)	smallest eigenvalue n. 2 of Burden matrix weighted by ionization potential
1234	SpMin3_Bh(i)	smallest eigenvalue n. 3 of Burden matrix weighted by ionization potential
1235	SpMin4_Bh(i)	smallest eigenvalue n. 4 of Burden matrix weighted by ionization potential
1236	SpMin5_Bh(i)	smallest eigenvalue n. 5 of Burden matrix weighted by ionization potential
1237	SpMin6_Bh(i)	smallest eigenvalue n. 6 of Burden matrix weighted by ionization potential
1238	SpMin7_Bh(i)	smallest eigenvalue n. 7 of Burden matrix weighted by ionization potential
1239	SpMin8_Bh(i)	smallest eigenvalue n. 8 of Burden matrix weighted by ionization potential
1240	SpMin1_Bh(s)	smallest eigenvalue n. 1 of Burden matrix weighted by I-state
1241	SpMin2_Bh(s)	smallest eigenvalue n. 2 of Burden matrix weighted by I-state
1242	SpMin3_Bh(s)	smallest eigenvalue n. 3 of Burden matrix weighted by I-state
1243	SpMin4_Bh(s)	smallest eigenvalue n. 4 of Burden matrix weighted by I-state
1244	SpMin5_Bh(s)	smallest eigenvalue n. 5 of Burden matrix weighted by I-state
1245	SpMin6_Bh(s)	smallest eigenvalue n. 6 of Burden matrix weighted by I-state
1246	SpMin7_Bh(s)	smallest eigenvalue n. 7 of Burden matrix weighted by I-state
1247	SpMin8_Bh(s)	smallest eigenvalue n. 8 of Burden matrix weighted by I-state

10. P_VSA-like descriptors

No.	Name	Description
1248	P_VSA_LogP_1	P_VSA-like on LogP, bin 1
1249	P_VSA_LogP_2	P_VSA-like on LogP, bin 2
1250	P_VSA_LogP_3	P_VSA-like on LogP, bin 3
1251	P_VSA_LogP_4	P_VSA-like on LogP, bin 4
1252	P_VSA_LogP_5	P_VSA-like on LogP, bin 5
1253	P_VSA_LogP_6	P_VSA-like on LogP, bin 6
1254	P_VSA_LogP_7	P_VSA-like on LogP, bin 7
1255	P_VSA_LogP_8	P_VSA-like on LogP, bin 8
1256	P_VSA_MR_1	P_VSA-like on Molar Refractivity, bin 1
1257	P_VSA_MR_2	P_VSA-like on Molar Refractivity, bin 2
1258	P_VSA_MR_3	P_VSA-like on Molar Refractivity, bin 3
1259	P_VSA_MR_4	P_VSA-like on Molar Refractivity, bin 4
1260	P_VSA_MR_5	P_VSA-like on Molar Refractivity, bin 5
1261	P_VSA_MR_6	P_VSA-like on Molar Refractivity, bin 6
1262	P_VSA_MR_7	P_VSA-like on Molar Refractivity, bin 7
1263	P_VSA_MR_8	P_VSA-like on Molar Refractivity, bin 8
1264	P_VSA_m_1	P_VSA-like on mass, bin 1
1265	P_VSA_m_2	P_VSA-like on mass, bin 2
1266	P_VSA_m_3	P_VSA-like on mass, bin 3
1267	P_VSA_m_4	P_VSA-like on mass, bin 4
1268	P_VSA_m_5	P_VSA-like on mass, bin 5
1269	P_VSA_v_1	P_VSA-like on van der Waals volume, bin 1
1270	P_VSA_v_2	P_VSA-like on van der Waals volume, bin 2
1271	P_VSA_v_3	P_VSA-like on van der Waals volume, bin 3
1272	P_VSA_v_4	P_VSA-like on van der Waals volume, bin 4
1273	P_VSA_e_1	P_VSA-like on Sanderson electronegativity, bin 1
1274	P_VSA_e_2	P_VSA-like on Sanderson electronegativity, bin 2
1275	P_VSA_e_3	P_VSA-like on Sanderson electronegativity, bin 3
1276	P_VSA_e_4	P_VSA-like on Sanderson electronegativity, bin 4
1277	P_VSA_e_5	P_VSA-like on Sanderson electronegativity, bin 5
1278	P_VSA_e_6	P_VSA-like on Sanderson electronegativity, bin 6
1279	P_VSA_p_1	P_VSA-like on polarizability, bin 1
1280	P_VSA_p_2	P_VSA-like on polarizability, bin 2
1281	P_VSA_p_3	P_VSA-like on polarizability, bin 3
1282	P_VSA_p_4	P_VSA-like on polarizability, bin 4
1283	P_VSA_i_1	P_VSA-like on ionization potential, bin 1
1284	P_VSA_i_2	P_VSA-like on ionization potential, bin 2
1285	P_VSA_i_3	P_VSA-like on ionization potential, bin 3
1286	P_VSA_i_4	P_VSA-like on ionization potential, bin 4
1287	P_VSA_s_1	P_VSA-like on I-state, bin 1
1288	P_VSA_s_2	P_VSA-like on I-state, bin 2
1289	P_VSA_s_3	P_VSA-like on I-state, bin 3
1290	P_VSA_s_4	P_VSA-like on I-state, bin 4
1291	P_VSA_s_5	P_VSA-like on I-state, bin 5
1292	P_VSA_s_6	P_VSA-like on I-state, bin 6
1293	P_VSA_ppp_L	P_VSA-like on potential pharmacophore points, L – lipophilic
1294	P_VSA_ppp_P	P_VSA-like on potential pharmacophore points, P – positive
1295	P_VSA_ppp_N	P_VSA-like on potential pharmacophore points, N – negative
1296	P_VSA_ppp_D	P_VSA-like on potential pharmacophore points, D – hydrogen-bond donor
1297	P_VSA_ppp_A	P_VSA-like on potential pharmacophore points, A – hydrogen-bond acceptor
1298	P_VSA_ppp_ar	P_VSA-like on potential pharmacophore points, ar – aromatic atoms
1299	P_VSA_ppp_con	P_VSA-like on potential pharmacophore points, con – conjugated atoms
1300	P_VSA_ppp_hal	P_VSA-like on potential pharmacophore points, hal – halogen atoms
1301	P_VSA_ppp_cyc	P_VSA-like on potential pharmacophore points, cyc – atoms belonging to cycles
1302	P_VSA_ppp_ter	P_VSA-like on potential pharmacophore points, ter – terminal atoms
1303	P_VSA_charge_1	P_VSA-like on partial charges, bin 1
1304	P_VSA_charge_2	P_VSA-like on partial charges, bin 2
1305	P_VSA_charge_3	P_VSA-like on partial charges, bin 3
1306	P_VSA_charge_4	P_VSA-like on partial charges, bin 4
1307	P_VSA_charge_5	P_VSA-like on partial charges, bin 5
1308	P_VSA_charge_6	P_VSA-like on partial charges, bin 6
1309	P_VSA_charge_7	P_VSA-like on partial charges, bin 7
1310	P_VSA_charge_8	P_VSA-like on partial charges, bin 8
1311	P_VSA_charge_9	P_VSA-like on partial charges, bin 9
1312	P_VSA_charge_10	P_VSA-like on partial charges, bin 10
1313	P_VSA_charge_11	P_VSA-like on partial charges, bin 11
1314	P_VSA_charge_12	P_VSA-like on partial charges, bin 12
1315	P_VSA_charge_13	P_VSA-like on partial charges, bin 13
1316	P_VSA_charge_14	P_VSA-like on partial charges, bin 14

11. ETA indices

No.	Name	Description
1317	Eta_alpha	eta core count
1318	Eta_alpha_A	eta average core count
1319	Eta_epsi	eta electronegativity measure
1320	Eta_epsi_A	eta average electronegativity measure
1321	Eta_betaS	eta sigma VEM count
1322	Eta_betaS_A	eta sigma average VEM count
1323	Eta_betaP	eta pi and lone pair VEM count
1324	Eta_betaP_A	eta pi and lone pair average VEM count
1325	Eta_beta	eta VEM count
1326	Eta_beta_A	eta average VEM count
1327	Eta_C	eta composite index
1328	Eta_C_A	eta average composite index
1329	Eta_L	eta local composite index
1330	Eta_L_A	eta average local composite index
1331	Eta_R	eta composite index for reference alkane
1332	Eta_F	eta functionality index
1333	Eta_F_A	eta average functionality index
1334	Eta_LR	eta local composite index for reference alkane
1335	Eta_FL	eta local functionality index
1336	Eta_FL_A	eta average local functionality index
1337	Eta_B	eta branching index
1338	Eta_B_A	eta average branching index
1339	Eta_sh_p	eta p shape index
1340	Eta_sh_y	eta y shape index
1341	Eta_sh_x	eta x shape index
1342	Eta_D_AlphaA	eta delta alpha a index
1343	Eta_D_AlphaB	eta delta alpha b index
1344	Eta_epsi_2	eta electronegativity measure 2
1345	Eta_epsi_3	eta electronegativity measure 3
1346	Eta_epsi_4	eta electronegativity measure 4
1347	Eta_epsi_5	eta electronegativity measure 5
1348	Eta_D_epsiA	eta measure of unsaturation and electronegative atom count
1349	Eta_D_epsiB	eta measure of unsaturation
1350	Eta_D_epsiC	eta measure of electronegativity
1351	Eta_D_epsiD	eta measure of hydrogen bond donor atoms
1352	Eta_psi1	eta measure of hydrogen bonding propensity and/or polar surface area
1353	Eta_D_psiA	eta measure of hydrogen bonding propensity
1354	Eta_D_psiB	eta measure of hydrogen bonding propensity
1355	Eta_D_beta	eta measure of electronic features
1356	Eta_D_beta_A	eta average measure of electronic features

12. Edge adjacency indices

No.	Name	Description
1357	SpMax_EA	leading eigenvalue from edge adjacency mat.
1358	SpMaxA_EA	normalized leading eigenvalue from edge adjacency mat.
1359	SpDiam_EA	spectral diameter from edge adjacency mat.
1360	SpAD_EA	spectral absolute deviation from edge adjacency mat.
1361	SpMAD_EA	spectral mean absolute deviation from edge adjacency mat.
1362	SpMax_EA(ed)	leading eigenvalue from edge adjacency mat. weighted by edge degree
1363	SpMaxA_EA(ed)	normalized leading eigenvalue from edge adjacency mat. weighted by edge degree
1364	SpDiam_EA(ed)	spectral diameter from edge adjacency mat. weighted by edge degree
1365	SpAD_EA(ed)	spectral absolute deviation from edge adjacency mat. weighted by edge degree
1366	SpMAD_EA(ed)	spectral mean absolute deviation from edge adjacency mat. weighted by edge degree
1367	SpMax_EA(bo)	leading eigenvalue from edge adjacency mat. weighted by bond order
1368	SpMaxA_EA(bo)	normalized leading eigenvalue from edge adjacency mat. weighted by bond order
1369	SpDiam_EA(bo)	spectral diameter from edge adjacency mat. weighted by bond order
1370	SpAD_EA(bo)	spectral absolute deviation from edge adjacency mat. weighted by bond order
1371	SpMAD_EA(bo)	spectral mean absolute deviation from edge adjacency mat. weighted by bond order
1372	SpMax_EA(dm)	leading eigenvalue from edge adjacency mat. weighted by dipole moment
1373	SpMaxA_EA(dm)	normalized leading eigenvalue from edge adjacency mat. weighted by dipole moment
1374	SpDiam_EA(dm)	spectral diameter from edge adjacency mat. weighted by dipole moment
1375	SpAD_EA(dm)	spectral absolute deviation from edge adjacency mat. weighted by dipole moment
1376	SpMAD_EA(dm)	spectral mean absolute deviation from edge adjacency mat. weighted by dipole moment
1377	SpMax_EA(ri)	leading eigenvalue from edge adjacency mat. weighted by resonance integral
1378	SpMaxA_EA(ri)	normalized leading eigenvalue from edge adjacency mat. weighted by resonance integral
1379	SpDiam_EA(ri)	spectral diameter from edge adjacency mat. weighted by resonance integral
1380	SpAD_EA(ri)	spectral absolute deviation from edge adjacency mat. weighted by resonance integral
1381	SpMAD_EA(ri)	spectral mean absolute deviation from edge adjacency mat. weighted by resonance integral
1382	SpMax_AEA(ed)	leading eigenvalue from augmented edge adjacency mat. weighted by edge degree
1383	SpMaxA_AEA(ed)	normalized leading eigenvalue from augmented edge adjacency mat. weighted by edge degree
1384	SpDiam_AEA(ed)	spectral diameter from augmented edge adjacency mat. weighted by edge degree
1385	SpAD_AEA(ed)	spectral absolute deviation from augmented edge adjacency mat. weighted by edge degree
1386	SpMAD_AEA(ed)	spectral mean absolute deviation from augmented edge adjacency mat. weighted by edge degree
1387	SpMax_AEA(bo)	leading eigenvalue from augmented edge adjacency mat. weighted by bond order
1388	SpMaxA_AEA(bo)	normalized leading eigenvalue from augmented edge adjacency mat. weighted by bond order
1389	SpDiam_AEA(bo)	spectral diameter from augmented edge adjacency mat. weighted by bond order
1390	SpAD_AEA(bo)	spectral absolute deviation from augmented edge adjacency mat. weighted by bond order
1391	SpMAD_AEA(bo)	spectral mean absolute deviation from augmented edge adjacency mat. weighted by bond order
1392	SpMax_AEA(dm)	leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment
1393	SpMaxA_AEA(dm)	normalized leading eigenvalue from augmented edge adjacency mat. weighted by dipole moment
1394	SpDiam_AEA(dm)	spectral diameter from augmented edge adjacency mat. weighted by dipole moment
1395	SpAD_AEA(dm)	spectral absolute deviation from augmented edge adjacency mat. weighted by dipole moment
1396	SpMAD_AEA(dm)	spectral mean absolute deviation from augmented edge adjacency mat. weighted by dipole moment
1397	SpMax_AEA(ri)	leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral
1398	SpMaxA_AEA(ri)	normalized leading eigenvalue from augmented edge adjacency mat. weighted by resonance integral
1399	SpDiam_AEA(ri)	spectral diameter from augmented edge adjacency mat. weighted by resonance integral
1400	SpAD_AEA(ri)	spectral absolute deviation from augmented edge adjacency mat. weighted by resonance integral
1401	SpMAD_AEA(ri)	spectral mean absolute deviation from augmented edge adjacency mat. weighted by resonance integral
1402	Chi0_EA	connectivity-like index of order 0 from edge adjacency mat.
1403	Chi1_EA	connectivity-like index of order 1 from edge adjacency mat.
1404	Chi0_EA(ed)	connectivity-like index of order 0 from edge adjacency mat. weighted by edge degree
1405	Chi1_EA(ed)	connectivity-like index of order 1 from edge adjacency mat. weighted by edge degree
1406	Chi0_EA(bo)	connectivity-like index of order 0 from edge adjacency mat. weighted by bond order
1407	Chi1_EA(bo)	connectivity-like index of order 1 from edge adjacency mat. weighted by bond order
1408	Chi0_EA(dm)	connectivity-like index of order 0 from edge adjacency mat. weighted by dipole moment
1409	Chi1_EA(dm)	connectivity-like index of order 1 from edge adjacency mat. weighted by dipole moment
1410	Chi0_EA(ri)	connectivity-like index of order 0 from edge adjacency mat. weighted by resonance integral
1411	Chi1_EA(ri)	connectivity-like index of order 1 from edge adjacency mat. weighted by resonance integral
1412	Chi0_AEA(ed)	connectivity-like index of order 0 from augmented edge adjacency mat. weighted by edge degree
1413	Chi1_AEA(ed)	connectivity-like index of order 1 from augmented edge adjacency mat. weighted by edge degree
1414	Chi0_AEA(bo)	connectivity-like index of order 0 from augmented edge adjacency mat. weighted by bond order
1415	Chi1_AEA(bo)	connectivity-like index of order 1 from augmented edge adjacency mat. weighted by bond order
1416	Chi0_AEA(dm)	connectivity-like index of order 0 from augmented edge adjacency mat. weighted by dipole moment
1417	Chi1_AEA(dm)	connectivity-like index of order 1 from augmented edge adjacency mat. weighted by dipole moment
1418	Chi0_AEA(ri)	connectivity-like index of order 0 from augmented edge adjacency mat. weighted by resonance integral
1419	Chi1_AEA(ri)	connectivity-like index of order 1 from augmented edge adjacency mat. weighted by resonance integral
1420	SM02_EA	spectral moment of order 2 from edge adjacency mat.
1421	SM03_EA	spectral moment of order 3 from edge adjacency mat.
1422	SM04_EA	spectral moment of order 4 from edge adjacency mat.
1423	SM05_EA	spectral moment of order 5 from edge adjacency mat.
1424	SM06_EA	spectral moment of order 6 from edge adjacency mat.
1425	SM07_EA	spectral moment of order 7 from edge adjacency mat.
1426	SM08_EA	spectral moment of order 8 from edge adjacency mat.
1427	SM09_EA	spectral moment of order 9 from edge adjacency mat.
1428	SM10_EA	spectral moment of order 10 from edge adjacency mat.
1429	SM11_EA	spectral moment of order 11 from edge adjacency mat.
1430	SM12_EA	spectral moment of order 12 from edge adjacency mat.
1431	SM13_EA	spectral moment of order 13 from edge adjacency mat.
1432	SM14_EA	spectral moment of order 14 from edge adjacency mat.
1433	SM15_EA	spectral moment of order 15 from edge adjacency mat.
1434	SM02_EA(ed)	spectral moment of order 2 from edge adjacency mat. weighted by edge degree
1435	SM03_EA(ed)	spectral moment of order 3 from edge adjacency mat. weighted by edge degree
1436	SM04_EA(ed)	spectral moment of order 4 from edge adjacency mat. weighted by edge degree
1437	SM05_EA(ed)	spectral moment of order 5 from edge adjacency mat. weighted by edge degree
1438	SM06_EA(ed)	spectral moment of order 6 from edge adjacency mat. weighted by edge degree
1439	SM07_EA(ed)	spectral moment of order 7 from edge adjacency mat. weighted by edge degree
1440	SM08_EA(ed)	spectral moment of order 8 from edge adjacency mat. weighted by edge degree
1441	SM09_EA(ed)	spectral moment of order 9 from edge adjacency mat. weighted by edge degree
1442	SM10_EA(ed)	spectral moment of order 10 from edge adjacency mat. weighted by edge degree
1443	SM11_EA(ed)	spectral moment of order 11 from edge adjacency mat. weighted by edge degree
1444	SM12_EA(ed)	spectral moment of order 12 from edge adjacency mat. weighted by edge degree
1445	SM13_EA(ed)	spectral moment of order 13 from edge adjacency mat. weighted by edge degree
1446	SM14_EA(ed)	spectral moment of order 14 from edge adjacency mat. weighted by edge degree
1447	SM15_EA(ed)	spectral moment of order 15 from edge adjacency mat. weighted by edge degree
1448	SM02_EA(bo)	spectral moment of order 2 from edge adjacency mat. weighted by bond order
1449	SM03_EA(bo)	spectral moment of order 3 from edge adjacency mat. weighted by bond order
1450	SM04_EA(bo)	spectral moment of order 4 from edge adjacency mat. weighted by bond order
1451	SM05_EA(bo)	spectral moment of order 5 from edge adjacency mat. weighted by bond order
1452	SM06_EA(bo)	spectral moment of order 6 from edge adjacency mat. weighted by bond order
1453	SM07_EA(bo)	spectral moment of order 7 from edge adjacency mat. weighted by bond order
1454	SM08_EA(bo)	spectral moment of order 8 from edge adjacency mat. weighted by bond order
1455	SM09_EA(bo)	spectral moment of order 9 from edge adjacency mat. weighted by bond order
1456	SM10_EA(bo)	spectral moment of order 10 from edge adjacency mat. weighted by bond order
1457	SM11_EA(bo)	spectral moment of order 11 from edge adjacency mat. weighted by bond order
1458	SM12_EA(bo)	spectral moment of order 12 from edge adjacency mat. weighted by bond order
1459	SM13_EA(bo)	spectral moment of order 13 from edge adjacency mat. weighted by bond order
1460	SM14_EA(bo)	spectral moment of order 14 from edge adjacency mat. weighted by bond order
1461	SM15_EA(bo)	spectral moment of order 15 from edge adjacency mat. weighted by bond order
1462	SM02_EA(dm)	spectral moment of order 2 from edge adjacency mat. weighted by dipole moment
1463	SM03_EA(dm)	spectral moment of order 3 from edge adjacency mat. weighted by dipole moment
1464	SM04_EA(dm)	spectral moment of order 4 from edge adjacency mat. weighted by dipole moment
1465	SM05_EA(dm)	spectral moment of order 5 from edge adjacency mat. weighted by dipole moment
1466	SM06_EA(dm)	spectral moment of order 6 from edge adjacency mat. weighted by dipole moment
1467	SM07_EA(dm)	spectral moment of order 7 from edge adjacency mat. weighted by dipole moment
1468	SM08_EA(dm)	spectral moment of order 8 from edge adjacency mat. weighted by dipole moment
1469	SM09_EA(dm)	spectral moment of order 9 from edge adjacency mat. weighted by dipole moment
1470	SM10_EA(dm)	spectral moment of order 10 from edge adjacency mat. weighted by dipole moment
1471	SM11_EA(dm)	spectral moment of order 11 from edge adjacency mat. weighted by dipole moment
1472	SM12_EA(dm)	spectral moment of order 12 from edge adjacency mat. weighted by dipole moment
1473	SM13_EA(dm)	spectral moment of order 13 from edge adjacency mat. weighted by dipole moment
1474	SM14_EA(dm)	spectral moment of order 14 from edge adjacency mat. weighted by dipole moment
1475	SM15_EA(dm)	spectral moment of order 15 from edge adjacency mat. weighted by dipole moment
1476	SM02_EA(ri)	spectral moment of order 2 from edge adjacency mat. weighted by resonance integral
1477	SM03_EA(ri)	spectral moment of order 3 from edge adjacency mat. weighted by resonance integral
1478	SM04_EA(ri)	spectral moment of order 4 from edge adjacency mat. weighted by resonance integral
1479	SM05_EA(ri)	spectral moment of order 5 from edge adjacency mat. weighted by resonance integral
1480	SM06_EA(ri)	spectral moment of order 6 from edge adjacency mat. weighted by resonance integral
1481	SM07_EA(ri)	spectral moment of order 7 from edge adjacency mat. weighted by resonance integral
1482	SM08_EA(ri)	spectral moment of order 8 from edge adjacency mat. weighted by resonance integral
1483	SM09_EA(ri)	spectral moment of order 9 from edge adjacency mat. weighted by resonance integral
1484	SM10_EA(ri)	spectral moment of order 10 from edge adjacency mat. weighted by resonance integral
1485	SM11_EA(ri)	spectral moment of order 11 from edge adjacency mat. weighted by resonance integral
1486	SM12_EA(ri)	spectral moment of order 12 from edge adjacency mat. weighted by resonance integral
1487	SM13_EA(ri)	spectral moment of order 13 from edge adjacency mat. weighted by resonance integral
1488	SM14_EA(ri)	spectral moment of order 14 from edge adjacency mat. weighted by resonance integral
1489	SM15_EA(ri)	spectral moment of order 15 from edge adjacency mat. weighted by resonance integral
1490	SM02_AEA(ed)	spectral moment of order 2 from augmented edge adjacency mat. weighted by edge degree
1491	SM03_AEA(ed)	spectral moment of order 3 from augmented edge adjacency mat. weighted by edge degree
1492	SM04_AEA(ed)	spectral moment of order 4 from augmented edge adjacency mat. weighted by edge degree
1493	SM05_AEA(ed)	spectral moment of order 5 from augmented edge adjacency mat. weighted by edge degree
1494	SM06_AEA(ed)	spectral moment of order 6 from augmented edge adjacency mat. weighted by edge degree
1495	SM07_AEA(ed)	spectral moment of order 7 from augmented edge adjacency mat. weighted by edge degree
1496	SM08_AEA(ed)	spectral moment of order 8 from augmented edge adjacency mat. weighted by edge degree
1497	SM09_AEA(ed)	spectral moment of order 9 from augmented edge adjacency mat. weighted by edge degree
1498	SM10_AEA(ed)	spectral moment of order 10 from augmented edge adjacency mat. weighted by edge degree
1499	SM11_AEA(ed)	spectral moment of order 11 from augmented edge adjacency mat. weighted by edge degree
1500	SM12_AEA(ed)	spectral moment of order 12 from augmented edge adjacency mat. weighted by edge degree
1501	SM13_AEA(ed)	spectral moment of order 13 from augmented edge adjacency mat. weighted by edge degree
1502	SM14_AEA(ed)	spectral moment of order 14 from augmented edge adjacency mat. weighted by edge degree
1503	SM15_AEA(ed)	spectral moment of order 15 from augmented edge adjacency mat. weighted by edge degree
1504	SM02_AEA(bo)	spectral moment of order 2 from augmented edge adjacency mat. weighted by bond order
1505	SM03_AEA(bo)	spectral moment of order 3 from augmented edge adjacency mat. weighted by bond order
1506	SM04_AEA(bo)	spectral moment of order 4 from augmented edge adjacency mat. weighted by bond order
1507	SM05_AEA(bo)	spectral moment of order 5 from augmented edge adjacency mat. weighted by bond order
1508	SM06_AEA(bo)	spectral moment of order 6 from augmented edge adjacency mat. weighted by bond order
1509	SM07_AEA(bo)	spectral moment of order 7 from augmented edge adjacency mat. weighted by bond order
1510	SM08_AEA(bo)	spectral moment of order 8 from augmented edge adjacency mat. weighted by bond order
1511	SM09_AEA(bo)	spectral moment of order 9 from augmented edge adjacency mat. weighted by bond order
1512	SM10_AEA(bo)	spectral moment of order 10 from augmented edge adjacency mat. weighted by bond order
1513	SM11_AEA(bo)	spectral moment of order 11 from augmented edge adjacency mat. weighted by bond order
1514	SM12_AEA(bo)	spectral moment of order 12 from augmented edge adjacency mat. weighted by bond order
1515	SM13_AEA(bo)	spectral moment of order 13 from augmented edge adjacency mat. weighted by bond order
1516	SM14_AEA(bo)	spectral moment of order 14 from augmented edge adjacency mat. weighted by bond order
1517	SM15_AEA(bo)	spectral moment of order 15 from augmented edge adjacency mat. weighted by bond order
1518	SM02_AEA(dm)	spectral moment of order 2 from augmented edge adjacency mat. weighted by dipole moment
1519	SM03_AEA(dm)	spectral moment of order 3 from augmented edge adjacency mat. weighted by dipole moment
1520	SM04_AEA(dm)	spectral moment of order 4 from augmented edge adjacency mat. weighted by dipole moment
1521	SM05_AEA(dm)	spectral moment of order 5 from augmented edge adjacency mat. weighted by dipole moment
1522	SM06_AEA(dm)	spectral moment of order 6 from augmented edge adjacency mat. weighted by dipole moment
1523	SM07_AEA(dm)	spectral moment of order 7 from augmented edge adjacency mat. weighted by dipole moment
1524	SM08_AEA(dm)	spectral moment of order 8 from augmented edge adjacency mat. weighted by dipole moment
1525	SM09_AEA(dm)	spectral moment of order 9 from augmented edge adjacency mat. weighted by dipole moment
1526	SM10_AEA(dm)	spectral moment of order 10 from augmented edge adjacency mat. weighted by dipole moment
1527	SM11_AEA(dm)	spectral moment of order 11 from augmented edge adjacency mat. weighted by dipole moment
1528	SM12_AEA(dm)	spectral moment of order 12 from augmented edge adjacency mat. weighted by dipole moment
1529	SM13_AEA(dm)	spectral moment of order 13 from augmented edge adjacency mat. weighted by dipole moment
1530	SM14_AEA(dm)	spectral moment of order 14 from augmented edge adjacency mat. weighted by dipole moment
1531	SM15_AEA(dm)	spectral moment of order 15 from augmented edge adjacency mat. weighted by dipole moment
1532	SM02_AEA(ri)	spectral moment of order 2 from augmented edge adjacency mat. weighted by resonance integral
1533	SM03_AEA(ri)	spectral moment of order 3 from augmented edge adjacency mat. weighted by resonance integral
1534	SM04_AEA(ri)	spectral moment of order 4 from augmented edge adjacency mat. weighted by resonance integral
1535	SM05_AEA(ri)	spectral moment of order 5 from augmented edge adjacency mat. weighted by resonance integral
1536	SM06_AEA(ri)	spectral moment of order 6 from augmented edge adjacency mat. weighted by resonance integral
1537	SM07_AEA(ri)	spectral moment of order 7 from augmented edge adjacency mat. weighted by resonance integral
1538	SM08_AEA(ri)	spectral moment of order 8 from augmented edge adjacency mat. weighted by resonance integral
1539	SM09_AEA(ri)	spectral moment of order 9 from augmented edge adjacency mat. weighted by resonance integral
1540	SM10_AEA(ri)	spectral moment of order 10 from augmented edge adjacency mat. weighted by resonance integral
1541	SM11_AEA(ri)	spectral moment of order 11 from augmented edge adjacency mat. weighted by resonance integral
1542	SM12_AEA(ri)	spectral moment of order 12 from augmented edge adjacency mat. weighted by resonance integral
1543	SM13_AEA(ri)	spectral moment of order 13 from augmented edge adjacency mat. weighted by resonance integral
1544	SM14_AEA(ri)	spectral moment of order 14 from augmented edge adjacency mat. weighted by resonance integral
1545	SM15_AEA(ri)	spectral moment of order 15 from augmented edge adjacency mat. weighted by resonance integral
1546	Eig01_EA	eigenvalue n. 1 from edge adjacency mat.
1547	Eig02_EA	eigenvalue n. 2 from edge adjacency mat.
1548	Eig03_EA	eigenvalue n. 3 from edge adjacency mat.
1549	Eig04_EA	eigenvalue n. 4 from edge adjacency mat.
1550	Eig05_EA	eigenvalue n. 5 from edge adjacency mat.
1551	Eig06_EA	eigenvalue n. 6 from edge adjacency mat.
1552	Eig07_EA	eigenvalue n. 7 from edge adjacency mat.
1553	Eig08_EA	eigenvalue n. 8 from edge adjacency mat.
1554	Eig09_EA	eigenvalue n. 9 from edge adjacency mat.
1555	Eig10_EA	eigenvalue n. 10 from edge adjacency mat.
1556	Eig11_EA	eigenvalue n. 11 from edge adjacency mat.
1557	Eig12_EA	eigenvalue n. 12 from edge adjacency mat.
1558	Eig13_EA	eigenvalue n. 13 from edge adjacency mat.
1559	Eig14_EA	eigenvalue n. 14 from edge adjacency mat.
1560	Eig15_EA	eigenvalue n. 15 from edge adjacency mat.
1561	Eig01_EA(ed)	eigenvalue n. 1 from edge adjacency mat. weighted by edge degree
1562	Eig02_EA(ed)	eigenvalue n. 2 from edge adjacency mat. weighted by edge degree
1563	Eig03_EA(ed)	eigenvalue n. 3 from edge adjacency mat. weighted by edge degree
1564	Eig04_EA(ed)	eigenvalue n. 4 from edge adjacency mat. weighted by edge degree
1565	Eig05_EA(ed)	eigenvalue n. 5 from edge adjacency mat. weighted by edge degree
1566	Eig06_EA(ed)	eigenvalue n. 6 from edge adjacency mat. weighted by edge degree
1567	Eig07_EA(ed)	eigenvalue n. 7 from edge adjacency mat. weighted by edge degree
1568	Eig08_EA(ed)	eigenvalue n. 8 from edge adjacency mat. weighted by edge degree
1569	Eig09_EA(ed)	eigenvalue n. 9 from edge adjacency mat. weighted by edge degree
1570	Eig10_EA(ed)	eigenvalue n. 10 from edge adjacency mat. weighted by edge degree
1571	Eig11_EA(ed)	eigenvalue n. 11 from edge adjacency mat. weighted by edge degree
1572	Eig12_EA(ed)	eigenvalue n. 12 from edge adjacency mat. weighted by edge degree
1573	Eig13_EA(ed)	eigenvalue n. 13 from edge adjacency mat. weighted by edge degree
1574	Eig14_EA(ed)	eigenvalue n. 14 from edge adjacency mat. weighted by edge degree
1575	Eig15_EA(ed)	eigenvalue n. 15 from edge adjacency mat. weighted by edge degree
1576	Eig01_EA(bo)	eigenvalue n. 1 from edge adjacency mat. weighted by bond order
1577	Eig02_EA(bo)	eigenvalue n. 2 from edge adjacency mat. weighted by bond order
1578	Eig03_EA(bo)	eigenvalue n. 3 from edge adjacency mat. weighted by bond order
1579	Eig04_EA(bo)	eigenvalue n. 4 from edge adjacency mat. weighted by bond order
1580	Eig05_EA(bo)	eigenvalue n. 5 from edge adjacency mat. weighted by bond order
1581	Eig06_EA(bo)	eigenvalue n. 6 from edge adjacency mat. weighted by bond order
1582	Eig07_EA(bo)	eigenvalue n. 7 from edge adjacency mat. weighted by bond order
1583	Eig08_EA(bo)	eigenvalue n. 8 from edge adjacency mat. weighted by bond order
1584	Eig09_EA(bo)	eigenvalue n. 9 from edge adjacency mat. weighted by bond order
1585	Eig10_EA(bo)	eigenvalue n. 10 from edge adjacency mat. weighted by bond order
1586	Eig11_EA(bo)	eigenvalue n. 11 from edge adjacency mat. weighted by bond order
1587	Eig12_EA(bo)	eigenvalue n. 12 from edge adjacency mat. weighted by bond order
1588	Eig13_EA(bo)	eigenvalue n. 13 from edge adjacency mat. weighted by bond order
1589	Eig14_EA(bo)	eigenvalue n. 14 from edge adjacency mat. weighted by bond order
1590	Eig15_EA(bo)	eigenvalue n. 15 from edge adjacency mat. weighted by bond order
1591	Eig01_EA(dm)	eigenvalue n. 1 from edge adjacency mat. weighted by dipole moment
1592	Eig02_EA(dm)	eigenvalue n. 2 from edge adjacency mat. weighted by dipole moment
1593	Eig03_EA(dm)	eigenvalue n. 3 from edge adjacency mat. weighted by dipole moment
1594	Eig04_EA(dm)	eigenvalue n. 4 from edge adjacency mat. weighted by dipole moment
1595	Eig05_EA(dm)	eigenvalue n. 5 from edge adjacency mat. weighted by dipole moment
1596	Eig06_EA(dm)	eigenvalue n. 6 from edge adjacency mat. weighted by dipole moment
1597	Eig07_EA(dm)	eigenvalue n. 7 from edge adjacency mat. weighted by dipole moment
1598	Eig08_EA(dm)	eigenvalue n. 8 from edge adjacency mat. weighted by dipole moment
1599	Eig09_EA(dm)	eigenvalue n. 9 from edge adjacency mat. weighted by dipole moment
1600	Eig10_EA(dm)	eigenvalue n. 10 from edge adjacency mat. weighted by dipole moment
1601	Eig11_EA(dm)	eigenvalue n. 11 from edge adjacency mat. weighted by dipole moment
1602	Eig12_EA(dm)	eigenvalue n. 12 from edge adjacency mat. weighted by dipole moment
1603	Eig13_EA(dm)	eigenvalue n. 13 from edge adjacency mat. weighted by dipole moment
1604	Eig14_EA(dm)	eigenvalue n. 14 from edge adjacency mat. weighted by dipole moment
1605	Eig15_EA(dm)	eigenvalue n. 15 from edge adjacency mat. weighted by dipole moment
1606	Eig01_EA(ri)	eigenvalue n. 1 from edge adjacency mat. weighted by resonance integral
1607	Eig02_EA(ri)	eigenvalue n. 2 from edge adjacency mat. weighted by resonance integral
1608	Eig03_EA(ri)	eigenvalue n. 3 from edge adjacency mat. weighted by resonance integral
1609	Eig04_EA(ri)	eigenvalue n. 4 from edge adjacency mat. weighted by resonance integral
1610	Eig05_EA(ri)	eigenvalue n. 5 from edge adjacency mat. weighted by resonance integral
1611	Eig06_EA(ri)	eigenvalue n. 6 from edge adjacency mat. weighted by resonance integral
1612	Eig07_EA(ri)	eigenvalue n. 7 from edge adjacency mat. weighted by resonance integral
1613	Eig08_EA(ri)	eigenvalue n. 8 from edge adjacency mat. weighted by resonance integral
1614	Eig09_EA(ri)	eigenvalue n. 9 from edge adjacency mat. weighted by resonance integral
1615	Eig10_EA(ri)	eigenvalue n. 10 from edge adjacency mat. weighted by resonance integral
1616	Eig11_EA(ri)	eigenvalue n. 11 from edge adjacency mat. weighted by resonance integral
1617	Eig12_EA(ri)	eigenvalue n. 12 from edge adjacency mat. weighted by resonance integral
1618	Eig13_EA(ri)	eigenvalue n. 13 from edge adjacency mat. weighted by resonance integral
1619	Eig14_EA(ri)	eigenvalue n. 14 from edge adjacency mat. weighted by resonance integral
1620	Eig15_EA(ri)	eigenvalue n. 15 from edge adjacency mat. weighted by resonance integral
1621	Eig01_AEA(ed)	eigenvalue n. 1 from augmented edge adjacency mat. weighted by edge degree
1622	Eig02_AEA(ed)	eigenvalue n. 2 from augmented edge adjacency mat. weighted by edge degree
1623	Eig03_AEA(ed)	eigenvalue n. 3 from augmented edge adjacency mat. weighted by edge degree
1624	Eig04_AEA(ed)	eigenvalue n. 4 from augmented edge adjacency mat. weighted by edge degree
1625	Eig05_AEA(ed)	eigenvalue n. 5 from augmented edge adjacency mat. weighted by edge degree
1626	Eig06_AEA(ed)	eigenvalue n. 6 from augmented edge adjacency mat. weighted by edge degree
1627	Eig07_AEA(ed)	eigenvalue n. 7 from augmented edge adjacency mat. weighted by edge degree
1628	Eig08_AEA(ed)	eigenvalue n. 8 from augmented edge adjacency mat. weighted by edge degree
1629	Eig09_AEA(ed)	eigenvalue n. 9 from augmented edge adjacency mat. weighted by edge degree
1630	Eig10_AEA(ed)	eigenvalue n. 10 from augmented edge adjacency mat. weighted by edge degree
1631	Eig11_AEA(ed)	eigenvalue n. 11 from augmented edge adjacency mat. weighted by edge degree
1632	Eig12_AEA(ed)	eigenvalue n. 12 from augmented edge adjacency mat. weighted by edge degree
1633	Eig13_AEA(ed)	eigenvalue n. 13 from augmented edge adjacency mat. weighted by edge degree
1634	Eig14_AEA(ed)	eigenvalue n. 14 from augmented edge adjacency mat. weighted by edge degree
1635	Eig15_AEA(ed)	eigenvalue n. 15 from augmented edge adjacency mat. weighted by edge degree
1636	Eig01_AEA(bo)	eigenvalue n. 1 from augmented edge adjacency mat. weighted by bond order
1637	Eig02_AEA(bo)	eigenvalue n. 2 from augmented edge adjacency mat. weighted by bond order
1638	Eig03_AEA(bo)	eigenvalue n. 3 from augmented edge adjacency mat. weighted by bond order
1639	Eig04_AEA(bo)	eigenvalue n. 4 from augmented edge adjacency mat. weighted by bond order
1640	Eig05_AEA(bo)	eigenvalue n. 5 from augmented edge adjacency mat. weighted by bond order
1641	Eig06_AEA(bo)	eigenvalue n. 6 from augmented edge adjacency mat. weighted by bond order
1642	Eig07_AEA(bo)	eigenvalue n. 7 from augmented edge adjacency mat. weighted by bond order
1643	Eig08_AEA(bo)	eigenvalue n. 8 from augmented edge adjacency mat. weighted by bond order
1644	Eig09_AEA(bo)	eigenvalue n. 9 from augmented edge adjacency mat. weighted by bond order
1645	Eig10_AEA(bo)	eigenvalue n. 10 from augmented edge adjacency mat. weighted by bond order
1646	Eig11_AEA(bo)	eigenvalue n. 11 from augmented edge adjacency mat. weighted by bond order
1647	Eig12_AEA(bo)	eigenvalue n. 12 from augmented edge adjacency mat. weighted by bond order
1648	Eig13_AEA(bo)	eigenvalue n. 13 from augmented edge adjacency mat. weighted by bond order
1649	Eig14_AEA(bo)	eigenvalue n. 14 from augmented edge adjacency mat. weighted by bond order
1650	Eig15_AEA(bo)	eigenvalue n. 15 from augmented edge adjacency mat. weighted by bond order
1651	Eig01_AEA(dm)	eigenvalue n. 1 from augmented edge adjacency mat. weighted by dipole moment
1652	Eig02_AEA(dm)	eigenvalue n. 2 from augmented edge adjacency mat. weighted by dipole moment
1653	Eig03_AEA(dm)	eigenvalue n. 3 from augmented edge adjacency mat. weighted by dipole moment
1654	Eig04_AEA(dm)	eigenvalue n. 4 from augmented edge adjacency mat. weighted by dipole moment
1655	Eig05_AEA(dm)	eigenvalue n. 5 from augmented edge adjacency mat. weighted by dipole moment
1656	Eig06_AEA(dm)	eigenvalue n. 6 from augmented edge adjacency mat. weighted by dipole moment
1657	Eig07_AEA(dm)	eigenvalue n. 7 from augmented edge adjacency mat. weighted by dipole moment
1658	Eig08_AEA(dm)	eigenvalue n. 8 from augmented edge adjacency mat. weighted by dipole moment
1659	Eig09_AEA(dm)	eigenvalue n. 9 from augmented edge adjacency mat. weighted by dipole moment
1660	Eig10_AEA(dm)	eigenvalue n. 10 from augmented edge adjacency mat. weighted by dipole moment
1661	Eig11_AEA(dm)	eigenvalue n. 11 from augmented edge adjacency mat. weighted by dipole moment
1662	Eig12_AEA(dm)	eigenvalue n. 12 from augmented edge adjacency mat. weighted by dipole moment
1663	Eig13_AEA(dm)	eigenvalue n. 13 from augmented edge adjacency mat. weighted by dipole moment
1664	Eig14_AEA(dm)	eigenvalue n. 14 from augmented edge adjacency mat. weighted by dipole moment
1665	Eig15_AEA(dm)	eigenvalue n. 15 from augmented edge adjacency mat. weighted by dipole moment
1666	Eig01_AEA(ri)	eigenvalue n. 1 from augmented edge adjacency mat. weighted by resonance integral
1667	Eig02_AEA(ri)	eigenvalue n. 2 from augmented edge adjacency mat. weighted by resonance integral
1668	Eig03_AEA(ri)	eigenvalue n. 3 from augmented edge adjacency mat. weighted by resonance integral
1669	Eig04_AEA(ri)	eigenvalue n. 4 from augmented edge adjacency mat. weighted by resonance integral
1670	Eig05_AEA(ri)	eigenvalue n. 5 from augmented edge adjacency mat. weighted by resonance integral
1671	Eig06_AEA(ri)	eigenvalue n. 6 from augmented edge adjacency mat. weighted by resonance integral
1672	Eig07_AEA(ri)	eigenvalue n. 7 from augmented edge adjacency mat. weighted by resonance integral
1673	Eig08_AEA(ri)	eigenvalue n. 8 from augmented edge adjacency mat. weighted by resonance integral
1674	Eig09_AEA(ri)	eigenvalue n. 9 from augmented edge adjacency mat. weighted by resonance integral
1675	Eig10_AEA(ri)	eigenvalue n. 10 from augmented edge adjacency mat. weighted by resonance integral
1676	Eig11_AEA(ri)	eigenvalue n. 11 from augmented edge adjacency mat. weighted by resonance integral
1677	Eig12_AEA(ri)	eigenvalue n. 12 from augmented edge adjacency mat. weighted by resonance integral
1678	Eig13_AEA(ri)	eigenvalue n. 13 from augmented edge adjacency mat. weighted by resonance integral
1679	Eig14_AEA(ri)	eigenvalue n. 14 from augmented edge adjacency mat. weighted by resonance integral
1680	Eig15_AEA(ri)	eigenvalue n. 15 from augmented edge adjacency mat. weighted by resonance integral

13. Geometrical descriptors

No.	Name	Description
1681	G1	gravitational index G1
1682	G2	gravitational index G2 (bond-restricted)
1683	RGyr	radius of gyration (mass weighted)
1684	SPAN	span R
1685	MaxGD	maximum intramolecular distance
1686	SPAM	average span R
1687	MEcc	molecular eccentricity
1688	SPH	spherosity
1689	ASP	asphericity
1690	PJI3	3D Petitjean shape index
1691	L/Bw	length-to-breadth ratio by WHIM
1692	HOMA	Harmonic Oscillator Model of Aromaticity index
1693	CMBL	conjugated maximum bond length
1694	AROM	aromaticity index
1695	HOMT	HOMA total
1696	DISPm	displacement value / weighted by mass
1697	QXXm	quadrupole x-component value / weighted by mass
1698	QYYm	quadrupole y-component value / weighted by mass
1699	QZZm	quadrupole z-component value / weighted by mass
1700	DISPv	displacement value / weighted by van der Waals volume
1701	QXXv	quadrupole x-component value / weighted by van der Waals volume
1702	QYYv	quadrupole y-component value / weighted by van der Waals volume
1703	QZZv	quadrupole z-component value / weighted by van der Waals volume
1704	DISPe	displacement value / weighted by Sanderson electronegativity
1705	QXXe	quadrupole x-component value / weighted by Sanderson electronegativity
1706	QYYe	quadrupole y-component value / weighted by Sanderson electronegativity
1707	QZZe	quadrupole z-component value / weighted by Sanderson electronegativity
1708	DISPp	displacement value / weighted by polarizability
1709	QXXp	quadrupole x-component value / weighted by polarizability
1710	QYYp	quadrupole y-component value / weighted by polarizability
1711	QZZp	quadrupole z-component value / weighted by polarizability
1712	DISPi	displacement value / weighted by ionization potential
1713	QXXi	quadrupole x-component value / weighted by ionization potential
1714	QYYi	quadrupole y-component value / weighted by ionization potential
1715	QZZi	quadrupole z-component value / weighted by ionization potential
1716	DISPs	displacement value / weighted by I-state
1717	QXXs	quadrupole x-component value / weighted by I-state
1718	QYYs	quadrupole y-component value / weighted by I-state
1719	QZZs	quadrupole z-component value / weighted by I-state

14. 3D matrix-based descriptors

No.	Name	Description
1720	Wi_G	Wiener-like index from geometrical matrix
1721	WiA_G	average Wiener-like index from geometrical matrix
1722	AVS_G	average vertex sum from geometrical matrix
1723	H_G	Harary-like index from geometrical matrix
1724	Chi_G	Randic-like index from geometrical matrix
1725	ChiA_G	average Randic-like index from geometrical matrix
1726	J_G	Balaban-like index from geometrical matrix
1727	HyWi_G	hyper-Wiener-like index from geometrical matrix
1728	SpAbs_G	graph energy from geometrical matrix
1729	SpPos_G	spectral positive sum from geometrical matrix
1730	SpPosA_G	normalized spectral positive sum from geometrical matrix
1731	SpPosLog_G	logarithmic spectral positive sum from geometrical matrix
1732	SpMax_G	leading eigenvalue from geometrical matrix
1733	SpMaxA_G	normalized leading eigenvalue from geometrical matrix
1734	SpDiam_G	spectral diameter from geometrical matrix
1735	SpAD_G	spectral absolute deviation from geometrical matrix
1736	SpMAD_G	spectral mean absolute deviation from geometrical matrix
1737	Ho_G	Hosoya-like index (log function) from geometrical matrix
1738	EE_G	Estrada-like index (log function) from geometrical matrix
1739	SM2_G	spectral moment of order 2 from geometrical matrix
1740	SM3_G	spectral moment of order 3 from geometrical matrix
1741	SM4_G	spectral moment of order 4 from geometrical matrix
1742	SM5_G	spectral moment of order 5 from geometrical matrix
1743	SM6_G	spectral moment of order 6 from geometrical matrix
1744	VE1_G	coefficient sum of the last eigenvector (absolute values) from geometrical matrix
1745	VE2_G	average coefficient of the last eigenvector (absolute values) from geometrical matrix
1746	VE3_G	logarithmic coefficient sum of the last eigenvector (absolute values) from geometrical matrix
1747	VE1sign_G	coefficient sum of the last eigenvector from geometrical matrix
1748	VE2sign_G	average coefficient of the last eigenvector from geometrical matrix
1749	VE3sign_G	logarithmic coefficient sum of the last eigenvector from geometrical matrix
1750	VR1_G	Randic-like eigenvector-based index from geometrical matrix
1751	VR2_G	normalized Randic-like eigenvector-based index from geometrical matrix
1752	VR3_G	logarithmic Randic-like eigenvector-based index from geometrical matrix
1753	Wi_RG	Wiener-like index from reciprocal squared geometrical matrix
1754	WiA_RG	average Wiener-like index from reciprocal squared geometrical matrix
1755	AVS_RG	average vertex sum from reciprocal squared geometrical matrix
1756	H_RG	Harary-like index from reciprocal squared geometrical matrix
1757	Chi_RG	Randic-like index from reciprocal squared geometrical matrix
1758	ChiA_RG	average Randic-like index from reciprocal squared geometrical matrix
1759	J_RG	Balaban-like index from reciprocal squared geometrical matrix
1760	HyWi_RG	hyper-Wiener-like index from reciprocal squared geometrical matrix
1761	SpAbs_RG	graph energy from reciprocal squared geometrical matrix
1762	SpPos_RG	spectral positive sum from reciprocal squared geometrical matrix
1763	SpPosA_RG	normalized spectral positive sum from reciprocal squared geometrical matrix
1764	SpPosLog_RG	logarithmic spectral positive sum from reciprocal squared geometrical matrix
1765	SpMax_RG	leading eigenvalue from reciprocal squared geometrical matrix
1766	SpMaxA_RG	normalized leading eigenvalue from reciprocal squared geometrical matrix
1767	SpDiam_RG	spectral diameter from reciprocal squared geometrical matrix
1768	SpAD_RG	spectral absolute deviation from reciprocal squared geometrical matrix
1769	SpMAD_RG	spectral mean absolute deviation from reciprocal squared geometrical matrix
1770	Ho_RG	Hosoya-like index (log function) from reciprocal squared geometrical matrix
1771	EE_RG	Estrada-like index (log function) from reciprocal squared geometrical matrix
1772	SM2_RG	spectral moment of order 2 from reciprocal squared geometrical matrix
1773	SM3_RG	spectral moment of order 3 from reciprocal squared geometrical matrix
1774	SM4_RG	spectral moment of order 4 from reciprocal squared geometrical matrix
1775	SM5_RG	spectral moment of order 5 from reciprocal squared geometrical matrix
1776	SM6_RG	spectral moment of order 6 from reciprocal squared geometrical matrix
1777	VE1_RG	coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1778	VE2_RG	average coefficient of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1779	VE3_RG	logarithmic coefficient sum of the last eigenvector (absolute values) from reciprocal squared geometrical matrix
1780	VE1sign_RG	coefficient sum of the last eigenvector from reciprocal squared geometrical matrix
1781	VE2sign_RG	average coefficient of the last eigenvector from reciprocal squared geometrical matrix
1782	VE3sign_RG	logarithmic coefficient sum of the last eigenvector from reciprocal squared geometrical matrix
1783	VR1_RG	Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1784	VR2_RG	normalized Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1785	VR3_RG	logarithmic Randic-like eigenvector-based index from reciprocal squared geometrical matrix
1786	Wi_G/D	Wiener-like index from distance/distance matrix
1787	WiA_G/D	average Wiener-like index from distance/distance matrix
1788	AVS_G/D	average vertex sum from distance/distance matrix
1789	H_G/D	Harary-like index from distance/distance matrix
1790	Chi_G/D	Randic-like index from distance/distance matrix
1791	ChiA_G/D	average Randic-like index from distance/distance matrix
1792	J_G/D	Balaban-like index from distance/distance matrix
1793	HyWi_G/D	hyper-Wiener-like index from distance/distance matrix
1794	SpAbs_G/D	graph energy from distance/distance matrix
1795	SpPos_G/D	spectral positive sum from distance/distance matrix
1796	SpPosA_G/D	normalized spectral positive sum from distance/distance matrix
1797	SpPosLog_G/D	logarithmic spectral positive sum from distance/distance matrix
1798	SpMax_G/D	leading eigenvalue from distance/distance matrix
1799	SpMaxA_G/D	normalized leading eigenvalue from distance/distance matrix (folding degree index)
1800	SpDiam_G/D	spectral diameter from distance/distance matrix
1801	SpAD_G/D	spectral absolute deviation from distance/distance matrix
1802	SpMAD_G/D	spectral mean absolute deviation from distance/distance matrix
1803	Ho_G/D	Hosoya-like index (log function) from distance/distance matrix
1804	EE_G/D	Estrada-like index (log function) from distance/distance matrix
1805	SM2_G/D	spectral moment of order 2 from distance/distance matrix
1806	SM3_G/D	spectral moment of order 3 from distance/distance matrix
1807	SM4_G/D	spectral moment of order 4 from distance/distance matrix
1808	SM5_G/D	spectral moment of order 5 from distance/distance matrix
1809	SM6_G/D	spectral moment of order 6 from distance/distance matrix
1810	VE1_G/D	coefficient sum of the last eigenvector (absolute values) from distance/distance matrix
1811	VE2_G/D	average coefficient of the last eigenvector (absolute values) from distance/distance matrix
1812	VE3_G/D	logarithmic coefficient sum of the last eigenvector (absolute values) from distance/distance matrix
1813	VE1sign_G/D	coefficient sum of the last eigenvector from distance/distance matrix
1814	VE2sign_G/D	average coefficient of the last eigenvector from distance/distance matrix
1815	VE3sign_G/D	logarithmic coefficient sum of the last eigenvector from distance/distance matrix
1816	VR1_G/D	Randic-like eigenvector-based index from distance/distance matrix
1817	VR2_G/D	normalized Randic-like eigenvector-based index from distance/distance matrix
1818	VR3_G/D	logarithmic Randic-like eigenvector-based index from distance/distance matrix
1819	Wi_Coulomb	Wiener-like index from Coulomb matrix
1820	WiA_Coulomb	average Wiener-like index from Coulomb matrix
1821	AVS_Coulomb	average vertex sum from Coulomb matrix
1822	H_Coulomb	Harary-like index from Coulomb matrix
1823	Chi_Coulomb	Randic-like index from Coulomb matrix
1824	ChiA_Coulomb	average Randic-like index from Coulomb matrix
1825	J_Coulomb	Balaban-like index from Coulomb matrix
1826	HyWi_Coulomb	hyper-Wiener-like index from Coulomb matrix
1827	SpAbs_Coulomb	graph energy from Coulomb matrix
1828	SpPos_Coulomb	spectral positive sum from Coulomb matrix
1829	SpPosA_Coulomb	normalized spectral positive sum from Coulomb matrix
1830	SpPosLog_Coulomb	logarithmic spectral positive sum from Coulomb matrix
1831	SpMax_Coulomb	leading eigenvalue from Coulomb matrix
1832	SpMaxA_Coulomb	normalized leading eigenvalue from Coulomb matrix
1833	SpDiam_Coulomb	spectral diameter from Coulomb matrix
1834	SpAD_Coulomb	spectral absolute deviation from Coulomb matrix
1835	SpMAD_Coulomb	spectral mean absolute deviation from Coulomb matrix
1836	Ho_Coulomb	Hosoya-like index (log function) from Coulomb matrix
1837	EE_Coulomb	Estrada-like index (log function) from Coulomb matrix
1838	SM2_Coulomb	spectral moment of order 2 from Coulomb matrix
1839	SM3_Coulomb	spectral moment of order 3 from Coulomb matrix
1840	SM4_Coulomb	spectral moment of order 4 from Coulomb matrix
1841	SM5_Coulomb	spectral moment of order 5 from Coulomb matrix
1842	SM6_Coulomb	spectral moment of order 6 from Coulomb matrix
1843	VE1_Coulomb	coefficient sum of the last eigenvector (absolute values) from Coulomb matrix
1844	VE2_Coulomb	average coefficient of the last eigenvector (absolute values) from Coulomb matrix
1845	VE3_Coulomb	logarithmic coefficient sum of the last eigenvector (absolute values) from Coulomb matrix
1846	VE1sign_Coulomb	coefficient sum of the last eigenvector from Coulomb matrix
1847	VE2sign_Coulomb	average coefficient of the last eigenvector from Coulomb matrix
1848	VE3sign_Coulomb	logarithmic coefficient sum of the last eigenvector from Coulomb matrix
1849	VR1_Coulomb	Randic-like eigenvector-based index from Coulomb matrix
1850	VR2_Coulomb	normalized Randic-like eigenvector-based index from Coulomb matrix
1851	VR3_Coulomb	logarithmic Randic-like eigenvector-based index from Coulomb matrix

15. 3D autocorrelations

No.	Name	Description
1852	TDB01u	3D Topological distance based descriptors – lag 1 unweighted
1853	TDB02u	3D Topological distance based descriptors – lag 2 unweighted
1854	TDB03u	3D Topological distance based descriptors – lag 3 unweighted
1855	TDB04u	3D Topological distance based descriptors – lag 4 unweighted
1856	TDB05u	3D Topological distance based descriptors – lag 5 unweighted
1857	TDB06u	3D Topological distance based descriptors – lag 6 unweighted
1858	TDB07u	3D Topological distance based descriptors – lag 7 unweighted
1859	TDB08u	3D Topological distance based descriptors – lag 8 unweighted
1860	TDB09u	3D Topological distance based descriptors – lag 9 unweighted
1861	TDB10u	3D Topological distance based descriptors – lag 10 unweighted
1862	TDB01m	3D Topological distance based descriptors – lag 1 weighted by mass
1863	TDB02m	3D Topological distance based descriptors – lag 2 weighted by mass
1864	TDB03m	3D Topological distance based descriptors – lag 3 weighted by mass
1865	TDB04m	3D Topological distance based descriptors – lag 4 weighted by mass
1866	TDB05m	3D Topological distance based descriptors – lag 5 weighted by mass
1867	TDB06m	3D Topological distance based descriptors – lag 6 weighted by mass
1868	TDB07m	3D Topological distance based descriptors – lag 7 weighted by mass
1869	TDB08m	3D Topological distance based descriptors – lag 8 weighted by mass
1870	TDB09m	3D Topological distance based descriptors – lag 9 weighted by mass
1871	TDB10m	3D Topological distance based descriptors – lag 10 weighted by mass
1872	TDB01v	3D Topological distance based descriptors – lag 1 weighted by van der Waals volume
1873	TDB02v	3D Topological distance based descriptors – lag 2 weighted by van der Waals volume
1874	TDB03v	3D Topological distance based descriptors – lag 3 weighted by van der Waals volume
1875	TDB04v	3D Topological distance based descriptors – lag 4 weighted by van der Waals volume
1876	TDB05v	3D Topological distance based descriptors – lag 5 weighted by van der Waals volume
1877	TDB06v	3D Topological distance based descriptors – lag 6 weighted by van der Waals volume
1878	TDB07v	3D Topological distance based descriptors – lag 7 weighted by van der Waals volume
1879	TDB08v	3D Topological distance based descriptors – lag 8 weighted by van der Waals volume
1880	TDB09v	3D Topological distance based descriptors – lag 9 weighted by van der Waals volume
1881	TDB10v	3D Topological distance based descriptors – lag 10 weighted by van der Waals volume
1882	TDB01e	3D Topological distance based descriptors – lag 1 weighted by Sanderson electronegativity
1883	TDB02e	3D Topological distance based descriptors – lag 2 weighted by Sanderson electronegativity
1884	TDB03e	3D Topological distance based descriptors – lag 3 weighted by Sanderson electronegativity
1885	TDB04e	3D Topological distance based descriptors – lag 4 weighted by Sanderson electronegativity
1886	TDB05e	3D Topological distance based descriptors – lag 5 weighted by Sanderson electronegativity
1887	TDB06e	3D Topological distance based descriptors – lag 6 weighted by Sanderson electronegativity
1888	TDB07e	3D Topological distance based descriptors – lag 7 weighted by Sanderson electronegativity
1889	TDB08e	3D Topological distance based descriptors – lag 8 weighted by Sanderson electronegativity
1890	TDB09e	3D Topological distance based descriptors – lag 9 weighted by Sanderson electronegativity
1891	TDB10e	3D Topological distance based descriptors – lag 10 weighted by Sanderson electronegativity
1892	TDB01p	3D Topological distance based descriptors – lag 1 weighted by polarizability
1893	TDB02p	3D Topological distance based descriptors – lag 2 weighted by polarizability
1894	TDB03p	3D Topological distance based descriptors – lag 3 weighted by polarizability
1895	TDB04p	3D Topological distance based descriptors – lag 4 weighted by polarizability
1896	TDB05p	3D Topological distance based descriptors – lag 5 weighted by polarizability
1897	TDB06p	3D Topological distance based descriptors – lag 6 weighted by polarizability
1898	TDB07p	3D Topological distance based descriptors – lag 7 weighted by polarizability
1899	TDB08p	3D Topological distance based descriptors – lag 8 weighted by polarizability
1900	TDB09p	3D Topological distance based descriptors – lag 9 weighted by polarizability
1901	TDB10p	3D Topological distance based descriptors – lag 10 weighted by polarizability
1902	TDB01i	3D Topological distance based descriptors – lag 1 weighted by ionization potential
1903	TDB02i	3D Topological distance based descriptors – lag 2 weighted by ionization potential
1904	TDB03i	3D Topological distance based descriptors – lag 3 weighted by ionization potential
1905	TDB04i	3D Topological distance based descriptors – lag 4 weighted by ionization potential
1906	TDB05i	3D Topological distance based descriptors – lag 5 weighted by ionization potential
1907	TDB06i	3D Topological distance based descriptors – lag 6 weighted by ionization potential
1908	TDB07i	3D Topological distance based descriptors – lag 7 weighted by ionization potential
1909	TDB08i	3D Topological distance based descriptors – lag 8 weighted by ionization potential
1910	TDB09i	3D Topological distance based descriptors – lag 9 weighted by ionization potential
1911	TDB10i	3D Topological distance based descriptors – lag 10 weighted by ionization potential
1912	TDB01s	3D Topological distance based descriptors – lag 1 weighted by I-state
1913	TDB02s	3D Topological distance based descriptors – lag 2 weighted by I-state
1914	TDB03s	3D Topological distance based descriptors – lag 3 weighted by I-state
1915	TDB04s	3D Topological distance based descriptors – lag 4 weighted by I-state
1916	TDB05s	3D Topological distance based descriptors – lag 5 weighted by I-state
1917	TDB06s	3D Topological distance based descriptors – lag 6 weighted by I-state
1918	TDB07s	3D Topological distance based descriptors – lag 7 weighted by I-state
1919	TDB08s	3D Topological distance based descriptors – lag 8 weighted by I-state
1920	TDB09s	3D Topological distance based descriptors – lag 9 weighted by I-state
1921	TDB10s	3D Topological distance based descriptors – lag 10 weighted by I-state
1922	TDB01r	3D Topological distance based descriptors – lag 1 weighted by covalent radius
1923	TDB02r	3D Topological distance based descriptors – lag 2 weighted by covalent radius
1924	TDB03r	3D Topological distance based descriptors – lag 3 weighted by covalent radius
1925	TDB04r	3D Topological distance based descriptors – lag 4 weighted by covalent radius
1926	TDB05r	3D Topological distance based descriptors – lag 5 weighted by covalent radius
1927	TDB06r	3D Topological distance based descriptors – lag 6 weighted by covalent radius
1928	TDB07r	3D Topological distance based descriptors – lag 7 weighted by covalent radius
1929	TDB08r	3D Topological distance based descriptors – lag 8 weighted by covalent radius
1930	TDB09r	3D Topological distance based descriptors – lag 9 weighted by covalent radius
1931	TDB10r	3D Topological distance based descriptors – lag 10 weighted by covalent radius

16. RDF descriptors

No.	Name	Description
1932	RDF010u	Radial Distribution Function – 010 / unweighted
1933	RDF015u	Radial Distribution Function – 015 / unweighted
1934	RDF020u	Radial Distribution Function – 020 / unweighted
1935	RDF025u	Radial Distribution Function – 025 / unweighted
1936	RDF030u	Radial Distribution Function – 030 / unweighted
1937	RDF035u	Radial Distribution Function – 035 / unweighted
1938	RDF040u	Radial Distribution Function – 040 / unweighted
1939	RDF045u	Radial Distribution Function – 045 / unweighted
1940	RDF050u	Radial Distribution Function – 050 / unweighted
1941	RDF055u	Radial Distribution Function – 055 / unweighted
1942	RDF060u	Radial Distribution Function – 060 / unweighted
1943	RDF065u	Radial Distribution Function – 065 / unweighted
1944	RDF070u	Radial Distribution Function – 070 / unweighted
1945	RDF075u	Radial Distribution Function – 075 / unweighted
1946	RDF080u	Radial Distribution Function – 080 / unweighted
1947	RDF085u	Radial Distribution Function – 085 / unweighted
1948	RDF090u	Radial Distribution Function – 090 / unweighted
1949	RDF095u	Radial Distribution Function – 095 / unweighted
1950	RDF100u	Radial Distribution Function – 100 / unweighted
1951	RDF105u	Radial Distribution Function – 105 / unweighted
1952	RDF110u	Radial Distribution Function – 110 / unweighted
1953	RDF115u	Radial Distribution Function – 115 / unweighted
1954	RDF120u	Radial Distribution Function – 120 / unweighted
1955	RDF125u	Radial Distribution Function – 125 / unweighted
1956	RDF130u	Radial Distribution Function – 130 / unweighted
1957	RDF135u	Radial Distribution Function – 135 / unweighted
1958	RDF140u	Radial Distribution Function – 140 / unweighted
1959	RDF145u	Radial Distribution Function – 145 / unweighted
1960	RDF150u	Radial Distribution Function – 150 / unweighted
1961	RDF155u	Radial Distribution Function – 155 / unweighted
1962	RDF010m	Radial Distribution Function – 010 / weighted by mass
1963	RDF015m	Radial Distribution Function – 015 / weighted by mass
1964	RDF020m	Radial Distribution Function – 020 / weighted by mass
1965	RDF025m	Radial Distribution Function – 025 / weighted by mass
1966	RDF030m	Radial Distribution Function – 030 / weighted by mass
1967	RDF035m	Radial Distribution Function – 035 / weighted by mass
1968	RDF040m	Radial Distribution Function – 040 / weighted by mass
1969	RDF045m	Radial Distribution Function – 045 / weighted by mass
1970	RDF050m	Radial Distribution Function – 050 / weighted by mass
1971	RDF055m	Radial Distribution Function – 055 / weighted by mass
1972	RDF060m	Radial Distribution Function – 060 / weighted by mass
1973	RDF065m	Radial Distribution Function – 065 / weighted by mass
1974	RDF070m	Radial Distribution Function – 070 / weighted by mass
1975	RDF075m	Radial Distribution Function – 075 / weighted by mass
1976	RDF080m	Radial Distribution Function – 080 / weighted by mass
1977	RDF085m	Radial Distribution Function – 085 / weighted by mass
1978	RDF090m	Radial Distribution Function – 090 / weighted by mass
1979	RDF095m	Radial Distribution Function – 095 / weighted by mass
1980	RDF100m	Radial Distribution Function – 100 / weighted by mass
1981	RDF105m	Radial Distribution Function – 105 / weighted by mass
1982	RDF110m	Radial Distribution Function – 110 / weighted by mass
1983	RDF115m	Radial Distribution Function – 115 / weighted by mass
1984	RDF120m	Radial Distribution Function – 120 / weighted by mass
1985	RDF125m	Radial Distribution Function – 125 / weighted by mass
1986	RDF130m	Radial Distribution Function – 130 / weighted by mass
1987	RDF135m	Radial Distribution Function – 135 / weighted by mass
1988	RDF140m	Radial Distribution Function – 140 / weighted by mass
1989	RDF145m	Radial Distribution Function – 145 / weighted by mass
1990	RDF150m	Radial Distribution Function – 150 / weighted by mass
1991	RDF155m	Radial Distribution Function – 155 / weighted by mass
1992	RDF010v	Radial Distribution Function – 010 / weighted by van der Waals volume
1993	RDF015v	Radial Distribution Function – 015 / weighted by van der Waals volume
1994	RDF020v	Radial Distribution Function – 020 / weighted by van der Waals volume
1995	RDF025v	Radial Distribution Function – 025 / weighted by van der Waals volume
1996	RDF030v	Radial Distribution Function – 030 / weighted by van der Waals volume
1997	RDF035v	Radial Distribution Function – 035 / weighted by van der Waals volume
1998	RDF040v	Radial Distribution Function – 040 / weighted by van der Waals volume
1999	RDF045v	Radial Distribution Function – 045 / weighted by van der Waals volume
2000	RDF050v	Radial Distribution Function – 050 / weighted by van der Waals volume
2001	RDF055v	Radial Distribution Function – 055 / weighted by van der Waals volume
2002	RDF060v	Radial Distribution Function – 060 / weighted by van der Waals volume
2003	RDF065v	Radial Distribution Function – 065 / weighted by van der Waals volume
2004	RDF070v	Radial Distribution Function – 070 / weighted by van der Waals volume
2005	RDF075v	Radial Distribution Function – 075 / weighted by van der Waals volume
2006	RDF080v	Radial Distribution Function – 080 / weighted by van der Waals volume
2007	RDF085v	Radial Distribution Function – 085 / weighted by van der Waals volume
2008	RDF090v	Radial Distribution Function – 090 / weighted by van der Waals volume
2009	RDF095v	Radial Distribution Function – 095 / weighted by van der Waals volume
2010	RDF100v	Radial Distribution Function – 100 / weighted by van der Waals volume
2011	RDF105v	Radial Distribution Function – 105 / weighted by van der Waals volume
2012	RDF110v	Radial Distribution Function – 110 / weighted by van der Waals volume
2013	RDF115v	Radial Distribution Function – 115 / weighted by van der Waals volume
2014	RDF120v	Radial Distribution Function – 120 / weighted by van der Waals volume
2015	RDF125v	Radial Distribution Function – 125 / weighted by van der Waals volume
2016	RDF130v	Radial Distribution Function – 130 / weighted by van der Waals volume
2017	RDF135v	Radial Distribution Function – 135 / weighted by van der Waals volume
2018	RDF140v	Radial Distribution Function – 140 / weighted by van der Waals volume
2019	RDF145v	Radial Distribution Function – 145 / weighted by van der Waals volume
2020	RDF150v	Radial Distribution Function – 150 / weighted by van der Waals volume
2021	RDF155v	Radial Distribution Function – 155 / weighted by van der Waals volume
2022	RDF010e	Radial Distribution Function – 010 / weighted by Sanderson electronegativity
2023	RDF015e	Radial Distribution Function – 015 / weighted by Sanderson electronegativity
2024	RDF020e	Radial Distribution Function – 020 / weighted by Sanderson electronegativity
2025	RDF025e	Radial Distribution Function – 025 / weighted by Sanderson electronegativity
2026	RDF030e	Radial Distribution Function – 030 / weighted by Sanderson electronegativity
2027	RDF035e	Radial Distribution Function – 035 / weighted by Sanderson electronegativity
2028	RDF040e	Radial Distribution Function – 040 / weighted by Sanderson electronegativity
2029	RDF045e	Radial Distribution Function – 045 / weighted by Sanderson electronegativity
2030	RDF050e	Radial Distribution Function – 050 / weighted by Sanderson electronegativity
2031	RDF055e	Radial Distribution Function – 055 / weighted by Sanderson electronegativity
2032	RDF060e	Radial Distribution Function – 060 / weighted by Sanderson electronegativity
2033	RDF065e	Radial Distribution Function – 065 / weighted by Sanderson electronegativity
2034	RDF070e	Radial Distribution Function – 070 / weighted by Sanderson electronegativity
2035	RDF075e	Radial Distribution Function – 075 / weighted by Sanderson electronegativity
2036	RDF080e	Radial Distribution Function – 080 / weighted by Sanderson electronegativity
2037	RDF085e	Radial Distribution Function – 085 / weighted by Sanderson electronegativity
2038	RDF090e	Radial Distribution Function – 090 / weighted by Sanderson electronegativity
2039	RDF095e	Radial Distribution Function – 095 / weighted by Sanderson electronegativity
2040	RDF100e	Radial Distribution Function – 100 / weighted by Sanderson electronegativity
2041	RDF105e	Radial Distribution Function – 105 / weighted by Sanderson electronegativity
2042	RDF110e	Radial Distribution Function – 110 / weighted by Sanderson electronegativity
2043	RDF115e	Radial Distribution Function – 115 / weighted by Sanderson electronegativity
2044	RDF120e	Radial Distribution Function – 120 / weighted by Sanderson electronegativity
2045	RDF125e	Radial Distribution Function – 125 / weighted by Sanderson electronegativity
2046	RDF130e	Radial Distribution Function – 130 / weighted by Sanderson electronegativity
2047	RDF135e	Radial Distribution Function – 135 / weighted by Sanderson electronegativity
2048	RDF140e	Radial Distribution Function – 140 / weighted by Sanderson electronegativity
2049	RDF145e	Radial Distribution Function – 145 / weighted by Sanderson electronegativity
2050	RDF150e	Radial Distribution Function – 150 / weighted by Sanderson electronegativity
2051	RDF155e	Radial Distribution Function – 155 / weighted by Sanderson electronegativity
2052	RDF010p	Radial Distribution Function – 010 / weighted by polarizability
2053	RDF015p	Radial Distribution Function – 015 / weighted by polarizability
2054	RDF020p	Radial Distribution Function – 020 / weighted by polarizability
2055	RDF025p	Radial Distribution Function – 025 / weighted by polarizability
2056	RDF030p	Radial Distribution Function – 030 / weighted by polarizability
2057	RDF035p	Radial Distribution Function – 035 / weighted by polarizability
2058	RDF040p	Radial Distribution Function – 040 / weighted by polarizability
2059	RDF045p	Radial Distribution Function – 045 / weighted by polarizability
2060	RDF050p	Radial Distribution Function – 050 / weighted by polarizability
2061	RDF055p	Radial Distribution Function – 055 / weighted by polarizability
2062	RDF060p	Radial Distribution Function – 060 / weighted by polarizability
2063	RDF065p	Radial Distribution Function – 065 / weighted by polarizability
2064	RDF070p	Radial Distribution Function – 070 / weighted by polarizability
2065	RDF075p	Radial Distribution Function – 075 / weighted by polarizability
2066	RDF080p	Radial Distribution Function – 080 / weighted by polarizability
2067	RDF085p	Radial Distribution Function – 085 / weighted by polarizability
2068	RDF090p	Radial Distribution Function – 090 / weighted by polarizability
2069	RDF095p	Radial Distribution Function – 095 / weighted by polarizability
2070	RDF100p	Radial Distribution Function – 100 / weighted by polarizability
2071	RDF105p	Radial Distribution Function – 105 / weighted by polarizability
2072	RDF110p	Radial Distribution Function – 110 / weighted by polarizability
2073	RDF115p	Radial Distribution Function – 115 / weighted by polarizability
2074	RDF120p	Radial Distribution Function – 120 / weighted by polarizability
2075	RDF125p	Radial Distribution Function – 125 / weighted by polarizability
2076	RDF130p	Radial Distribution Function – 130 / weighted by polarizability
2077	RDF135p	Radial Distribution Function – 135 / weighted by polarizability
2078	RDF140p	Radial Distribution Function – 140 / weighted by polarizability
2079	RDF145p	Radial Distribution Function – 145 / weighted by polarizability
2080	RDF150p	Radial Distribution Function – 150 / weighted by polarizability
2081	RDF155p	Radial Distribution Function – 155 / weighted by polarizability
2082	RDF010i	Radial Distribution Function – 010 / weighted by ionization potential
2083	RDF015i	Radial Distribution Function – 015 / weighted by ionization potential
2084	RDF020i	Radial Distribution Function – 020 / weighted by ionization potential
2085	RDF025i	Radial Distribution Function – 025 / weighted by ionization potential
2086	RDF030i	Radial Distribution Function – 030 / weighted by ionization potential
2087	RDF035i	Radial Distribution Function – 035 / weighted by ionization potential
2088	RDF040i	Radial Distribution Function – 040 / weighted by ionization potential
2089	RDF045i	Radial Distribution Function – 045 / weighted by ionization potential
2090	RDF050i	Radial Distribution Function – 050 / weighted by ionization potential
2091	RDF055i	Radial Distribution Function – 055 / weighted by ionization potential
2092	RDF060i	Radial Distribution Function – 060 / weighted by ionization potential
2093	RDF065i	Radial Distribution Function – 065 / weighted by ionization potential
2094	RDF070i	Radial Distribution Function – 070 / weighted by ionization potential
2095	RDF075i	Radial Distribution Function – 075 / weighted by ionization potential
2096	RDF080i	Radial Distribution Function – 080 / weighted by ionization potential
2097	RDF085i	Radial Distribution Function – 085 / weighted by ionization potential
2098	RDF090i	Radial Distribution Function – 090 / weighted by ionization potential
2099	RDF095i	Radial Distribution Function – 095 / weighted by ionization potential
2100	RDF100i	Radial Distribution Function – 100 / weighted by ionization potential
2101	RDF105i	Radial Distribution Function – 105 / weighted by ionization potential
2102	RDF110i	Radial Distribution Function – 110 / weighted by ionization potential
2103	RDF115i	Radial Distribution Function – 115 / weighted by ionization potential
2104	RDF120i	Radial Distribution Function – 120 / weighted by ionization potential
2105	RDF125i	Radial Distribution Function – 125 / weighted by ionization potential
2106	RDF130i	Radial Distribution Function – 130 / weighted by ionization potential
2107	RDF135i	Radial Distribution Function – 135 / weighted by ionization potential
2108	RDF140i	Radial Distribution Function – 140 / weighted by ionization potential
2109	RDF145i	Radial Distribution Function – 145 / weighted by ionization potential
2110	RDF150i	Radial Distribution Function – 150 / weighted by ionization potential
2111	RDF155i	Radial Distribution Function – 155 / weighted by ionization potential
2112	RDF010s	Radial Distribution Function – 010 / weighted by I-state
2113	RDF015s	Radial Distribution Function – 015 / weighted by I-state
2114	RDF020s	Radial Distribution Function – 020 / weighted by I-state
2115	RDF025s	Radial Distribution Function – 025 / weighted by I-state
2116	RDF030s	Radial Distribution Function – 030 / weighted by I-state
2117	RDF035s	Radial Distribution Function – 035 / weighted by I-state
2118	RDF040s	Radial Distribution Function – 040 / weighted by I-state
2119	RDF045s	Radial Distribution Function – 045 / weighted by I-state
2120	RDF050s	Radial Distribution Function – 050 / weighted by I-state
2121	RDF055s	Radial Distribution Function – 055 / weighted by I-state
2122	RDF060s	Radial Distribution Function – 060 / weighted by I-state
2123	RDF065s	Radial Distribution Function – 065 / weighted by I-state
2124	RDF070s	Radial Distribution Function – 070 / weighted by I-state
2125	RDF075s	Radial Distribution Function – 075 / weighted by I-state
2126	RDF080s	Radial Distribution Function – 080 / weighted by I-state
2127	RDF085s	Radial Distribution Function – 085 / weighted by I-state
2128	RDF090s	Radial Distribution Function – 090 / weighted by I-state
2129	RDF095s	Radial Distribution Function – 095 / weighted by I-state
2130	RDF100s	Radial Distribution Function – 100 / weighted by I-state
2131	RDF105s	Radial Distribution Function – 105 / weighted by I-state
2132	RDF110s	Radial Distribution Function – 110 / weighted by I-state
2133	RDF115s	Radial Distribution Function – 115 / weighted by I-state
2134	RDF120s	Radial Distribution Function – 120 / weighted by I-state
2135	RDF125s	Radial Distribution Function – 125 / weighted by I-state
2136	RDF130s	Radial Distribution Function – 130 / weighted by I-state
2137	RDF135s	Radial Distribution Function – 135 / weighted by I-state
2138	RDF140s	Radial Distribution Function – 140 / weighted by I-state
2139	RDF145s	Radial Distribution Function – 145 / weighted by I-state
2140	RDF150s	Radial Distribution Function – 150 / weighted by I-state
2141	RDF155s	Radial Distribution Function – 155 / weighted by I-state
2142	RDF010charge	Radial Distribution Function – 010 / weighted by partial charge
2143	RDF015charge	Radial Distribution Function – 015 / weighted by partial charge
2144	RDF020charge	Radial Distribution Function – 020 / weighted by partial charge
2145	RDF025charge	Radial Distribution Function – 025 / weighted by partial charge
2146	RDF030charge	Radial Distribution Function – 030 / weighted by partial charge
2147	RDF035charge	Radial Distribution Function – 035 / weighted by partial charge
2148	RDF040charge	Radial Distribution Function – 040 / weighted by partial charge
2149	RDF045charge	Radial Distribution Function – 045 / weighted by partial charge
2150	RDF050charge	Radial Distribution Function – 050 / weighted by partial charge
2151	RDF055charge	Radial Distribution Function – 055 / weighted by partial charge
2152	RDF060charge	Radial Distribution Function – 060 / weighted by partial charge
2153	RDF065charge	Radial Distribution Function – 065 / weighted by partial charge
2154	RDF070charge	Radial Distribution Function – 070 / weighted by partial charge
2155	RDF075charge	Radial Distribution Function – 075 / weighted by partial charge
2156	RDF080charge	Radial Distribution Function – 080 / weighted by partial charge
2157	RDF085charge	Radial Distribution Function – 085 / weighted by partial charge
2158	RDF090charge	Radial Distribution Function – 090 / weighted by partial charge
2159	RDF095charge	Radial Distribution Function – 095 / weighted by partial charge
2160	RDF100charge	Radial Distribution Function – 100 / weighted by partial charge
2161	RDF105charge	Radial Distribution Function – 105 / weighted by partial charge
2162	RDF110charge	Radial Distribution Function – 110 / weighted by partial charge
2163	RDF115charge	Radial Distribution Function – 115 / weighted by partial charge
2164	RDF120charge	Radial Distribution Function – 120 / weighted by partial charge
2165	RDF125charge	Radial Distribution Function – 125 / weighted by partial charge
2166	RDF130charge	Radial Distribution Function – 130 / weighted by partial charge
2167	RDF135charge	Radial Distribution Function – 135 / weighted by partial charge
2168	RDF140charge	Radial Distribution Function – 140 / weighted by partial charge
2169	RDF145charge	Radial Distribution Function – 145 / weighted by partial charge
2170	RDF150charge	Radial Distribution Function – 150 / weighted by partial charge
2171	RDF155charge	Radial Distribution Function – 155 / weighted by partial charge

17. 3D-MoRSE descriptors

No.	Name	Description
2172	Mor01u	signal 01 / unweighted
2173	Mor02u	signal 02 / unweighted
2174	Mor03u	signal 03 / unweighted
2175	Mor04u	signal 04 / unweighted
2176	Mor05u	signal 05 / unweighted
2177	Mor06u	signal 06 / unweighted
2178	Mor07u	signal 07 / unweighted
2179	Mor08u	signal 08 / unweighted
2180	Mor09u	signal 09 / unweighted
2181	Mor10u	signal 10 / unweighted
2182	Mor11u	signal 11 / unweighted
2183	Mor12u	signal 12 / unweighted
2184	Mor13u	signal 13 / unweighted
2185	Mor14u	signal 14 / unweighted
2186	Mor15u	signal 15 / unweighted
2187	Mor16u	signal 16 / unweighted
2188	Mor17u	signal 17 / unweighted
2189	Mor18u	signal 18 / unweighted
2190	Mor19u	signal 19 / unweighted
2191	Mor20u	signal 20 / unweighted
2192	Mor21u	signal 21 / unweighted
2193	Mor22u	signal 22 / unweighted
2194	Mor23u	signal 23 / unweighted
2195	Mor24u	signal 24 / unweighted
2196	Mor25u	signal 25 / unweighted
2197	Mor26u	signal 26 / unweighted
2198	Mor27u	signal 27 / unweighted
2199	Mor28u	signal 28 / unweighted
2200	Mor29u	signal 29 / unweighted
2201	Mor30u	signal 30 / unweighted
2202	Mor31u	signal 31 / unweighted
2203	Mor32u	signal 32 / unweighted
2204	Mor01m	signal 01 / weighted by mass
2205	Mor02m	signal 02 / weighted by mass
2206	Mor03m	signal 03 / weighted by mass
2207	Mor04m	signal 04 / weighted by mass
2208	Mor05m	signal 05 / weighted by mass
2209	Mor06m	signal 06 / weighted by mass
2210	Mor07m	signal 07 / weighted by mass
2211	Mor08m	signal 08 / weighted by mass
2212	Mor09m	signal 09 / weighted by mass
2213	Mor10m	signal 10 / weighted by mass
2214	Mor11m	signal 11 / weighted by mass
2215	Mor12m	signal 12 / weighted by mass
2216	Mor13m	signal 13 / weighted by mass
2217	Mor14m	signal 14 / weighted by mass
2218	Mor15m	signal 15 / weighted by mass
2219	Mor16m	signal 16 / weighted by mass
2220	Mor17m	signal 17 / weighted by mass
2221	Mor18m	signal 18 / weighted by mass
2222	Mor19m	signal 19 / weighted by mass
2223	Mor20m	signal 20 / weighted by mass
2224	Mor21m	signal 21 / weighted by mass
2225	Mor22m	signal 22 / weighted by mass
2226	Mor23m	signal 23 / weighted by mass
2227	Mor24m	signal 24 / weighted by mass
2228	Mor25m	signal 25 / weighted by mass
2229	Mor26m	signal 26 / weighted by mass
2230	Mor27m	signal 27 / weighted by mass
2231	Mor28m	signal 28 / weighted by mass
2232	Mor29m	signal 29 / weighted by mass
2233	Mor30m	signal 30 / weighted by mass
2234	Mor31m	signal 31 / weighted by mass
2235	Mor32m	signal 32 / weighted by mass
2236	Mor01v	signal 01 / weighted by van der Waals volume
2237	Mor02v	signal 02 / weighted by van der Waals volume
2238	Mor03v	signal 03 / weighted by van der Waals volume
2239	Mor04v	signal 04 / weighted by van der Waals volume
2240	Mor05v	signal 05 / weighted by van der Waals volume
2241	Mor06v	signal 06 / weighted by van der Waals volume
2242	Mor07v	signal 07 / weighted by van der Waals volume
2243	Mor08v	signal 08 / weighted by van der Waals volume
2244	Mor09v	signal 09 / weighted by van der Waals volume
2245	Mor10v	signal 10 / weighted by van der Waals volume
2246	Mor11v	signal 11 / weighted by van der Waals volume
2247	Mor12v	signal 12 / weighted by van der Waals volume
2248	Mor13v	signal 13 / weighted by van der Waals volume
2249	Mor14v	signal 14 / weighted by van der Waals volume
2250	Mor15v	signal 15 / weighted by van der Waals volume
2251	Mor16v	signal 16 / weighted by van der Waals volume
2252	Mor17v	signal 17 / weighted by van der Waals volume
2253	Mor18v	signal 18 / weighted by van der Waals volume
2254	Mor19v	signal 19 / weighted by van der Waals volume
2255	Mor20v	signal 20 / weighted by van der Waals volume
2256	Mor21v	signal 21 / weighted by van der Waals volume
2257	Mor22v	signal 22 / weighted by van der Waals volume
2258	Mor23v	signal 23 / weighted by van der Waals volume
2259	Mor24v	signal 24 / weighted by van der Waals volume
2260	Mor25v	signal 25 / weighted by van der Waals volume
2261	Mor26v	signal 26 / weighted by van der Waals volume
2262	Mor27v	signal 27 / weighted by van der Waals volume
2263	Mor28v	signal 28 / weighted by van der Waals volume
2264	Mor29v	signal 29 / weighted by van der Waals volume
2265	Mor30v	signal 30 / weighted by van der Waals volume
2266	Mor31v	signal 31 / weighted by van der Waals volume
2267	Mor32v	signal 32 / weighted by van der Waals volume
2268	Mor01e	signal 01 / weighted by Sanderson electronegativity
2269	Mor02e	signal 02 / weighted by Sanderson electronegativity
2270	Mor03e	signal 03 / weighted by Sanderson electronegativity
2271	Mor04e	signal 04 / weighted by Sanderson electronegativity
2272	Mor05e	signal 05 / weighted by Sanderson electronegativity
2273	Mor06e	signal 06 / weighted by Sanderson electronegativity
2274	Mor07e	signal 07 / weighted by Sanderson electronegativity
2275	Mor08e	signal 08 / weighted by Sanderson electronegativity
2276	Mor09e	signal 09 / weighted by Sanderson electronegativity
2277	Mor10e	signal 10 / weighted by Sanderson electronegativity
2278	Mor11e	signal 11 / weighted by Sanderson electronegativity
2279	Mor12e	signal 12 / weighted by Sanderson electronegativity
2280	Mor13e	signal 13 / weighted by Sanderson electronegativity
2281	Mor14e	signal 14 / weighted by Sanderson electronegativity
2282	Mor15e	signal 15 / weighted by Sanderson electronegativity
2283	Mor16e	signal 16 / weighted by Sanderson electronegativity
2284	Mor17e	signal 17 / weighted by Sanderson electronegativity
2285	Mor18e	signal 18 / weighted by Sanderson electronegativity
2286	Mor19e	signal 19 / weighted by Sanderson electronegativity
2287	Mor20e	signal 20 / weighted by Sanderson electronegativity
2288	Mor21e	signal 21 / weighted by Sanderson electronegativity
2289	Mor22e	signal 22 / weighted by Sanderson electronegativity
2290	Mor23e	signal 23 / weighted by Sanderson electronegativity
2291	Mor24e	signal 24 / weighted by Sanderson electronegativity
2292	Mor25e	signal 25 / weighted by Sanderson electronegativity
2293	Mor26e	signal 26 / weighted by Sanderson electronegativity
2294	Mor27e	signal 27 / weighted by Sanderson electronegativity
2295	Mor28e	signal 28 / weighted by Sanderson electronegativity
2296	Mor29e	signal 29 / weighted by Sanderson electronegativity
2297	Mor30e	signal 30 / weighted by Sanderson electronegativity
2298	Mor31e	signal 31 / weighted by Sanderson electronegativity
2299	Mor32e	signal 32 / weighted by Sanderson electronegativity
2300	Mor01p	signal 01 / weighted by polarizability
2301	Mor02p	signal 02 / weighted by polarizability
2302	Mor03p	signal 03 / weighted by polarizability
2303	Mor04p	signal 04 / weighted by polarizability
2304	Mor05p	signal 05 / weighted by polarizability
2305	Mor06p	signal 06 / weighted by polarizability
2306	Mor07p	signal 07 / weighted by polarizability
2307	Mor08p	signal 08 / weighted by polarizability
2308	Mor09p	signal 09 / weighted by polarizability
2309	Mor10p	signal 10 / weighted by polarizability
2310	Mor11p	signal 11 / weighted by polarizability
2311	Mor12p	signal 12 / weighted by polarizability
2312	Mor13p	signal 13 / weighted by polarizability
2313	Mor14p	signal 14 / weighted by polarizability
2314	Mor15p	signal 15 / weighted by polarizability
2315	Mor16p	signal 16 / weighted by polarizability
2316	Mor17p	signal 17 / weighted by polarizability
2317	Mor18p	signal 18 / weighted by polarizability
2318	Mor19p	signal 19 / weighted by polarizability
2319	Mor20p	signal 20 / weighted by polarizability
2320	Mor21p	signal 21 / weighted by polarizability
2321	Mor22p	signal 22 / weighted by polarizability
2322	Mor23p	signal 23 / weighted by polarizability
2323	Mor24p	signal 24 / weighted by polarizability
2324	Mor25p	signal 25 / weighted by polarizability
2325	Mor26p	signal 26 / weighted by polarizability
2326	Mor27p	signal 27 / weighted by polarizability
2327	Mor28p	signal 28 / weighted by polarizability
2328	Mor29p	signal 29 / weighted by polarizability
2329	Mor30p	signal 30 / weighted by polarizability
2330	Mor31p	signal 31 / weighted by polarizability
2331	Mor32p	signal 32 / weighted by polarizability
2332	Mor01i	signal 01 / weighted by ionization potential
2333	Mor02i	signal 02 / weighted by ionization potential
2334	Mor03i	signal 03 / weighted by ionization potential
2335	Mor04i	signal 04 / weighted by ionization potential
2336	Mor05i	signal 05 / weighted by ionization potential
2337	Mor06i	signal 06 / weighted by ionization potential
2338	Mor07i	signal 07 / weighted by ionization potential
2339	Mor08i	signal 08 / weighted by ionization potential
2340	Mor09i	signal 09 / weighted by ionization potential
2341	Mor10i	signal 10 / weighted by ionization potential
2342	Mor11i	signal 11 / weighted by ionization potential
2343	Mor12i	signal 12 / weighted by ionization potential
2344	Mor13i	signal 13 / weighted by ionization potential
2345	Mor14i	signal 14 / weighted by ionization potential
2346	Mor15i	signal 15 / weighted by ionization potential
2347	Mor16i	signal 16 / weighted by ionization potential
2348	Mor17i	signal 17 / weighted by ionization potential
2349	Mor18i	signal 18 / weighted by ionization potential
2350	Mor19i	signal 19 / weighted by ionization potential
2351	Mor20i	signal 20 / weighted by ionization potential
2352	Mor21i	signal 21 / weighted by ionization potential
2353	Mor22i	signal 22 / weighted by ionization potential
2354	Mor23i	signal 23 / weighted by ionization potential
2355	Mor24i	signal 24 / weighted by ionization potential
2356	Mor25i	signal 25 / weighted by ionization potential
2357	Mor26i	signal 26 / weighted by ionization potential
2358	Mor27i	signal 27 / weighted by ionization potential
2359	Mor28i	signal 28 / weighted by ionization potential
2360	Mor29i	signal 29 / weighted by ionization potential
2361	Mor30i	signal 30 / weighted by ionization potential
2362	Mor31i	signal 31 / weighted by ionization potential
2363	Mor32i	signal 32 / weighted by ionization potential
2364	Mor01s	signal 01 / weighted by I-state
2365	Mor02s	signal 02 / weighted by I-state
2366	Mor03s	signal 03 / weighted by I-state
2367	Mor04s	signal 04 / weighted by I-state
2368	Mor05s	signal 05 / weighted by I-state
2369	Mor06s	signal 06 / weighted by I-state
2370	Mor07s	signal 07 / weighted by I-state
2371	Mor08s	signal 08 / weighted by I-state
2372	Mor09s	signal 09 / weighted by I-state
2373	Mor10s	signal 10 / weighted by I-state
2374	Mor11s	signal 11 / weighted by I-state
2375	Mor12s	signal 12 / weighted by I-state
2376	Mor13s	signal 13 / weighted by I-state
2377	Mor14s	signal 14 / weighted by I-state
2378	Mor15s	signal 15 / weighted by I-state
2379	Mor16s	signal 16 / weighted by I-state
2380	Mor17s	signal 17 / weighted by I-state
2381	Mor18s	signal 18 / weighted by I-state
2382	Mor19s	signal 19 / weighted by I-state
2383	Mor20s	signal 20 / weighted by I-state
2384	Mor21s	signal 21 / weighted by I-state
2385	Mor22s	signal 22 / weighted by I-state
2386	Mor23s	signal 23 / weighted by I-state
2387	Mor24s	signal 24 / weighted by I-state
2388	Mor25s	signal 25 / weighted by I-state
2389	Mor26s	signal 26 / weighted by I-state
2390	Mor27s	signal 27 / weighted by I-state
2391	Mor28s	signal 28 / weighted by I-state
2392	Mor29s	signal 29 / weighted by I-state
2393	Mor30s	signal 30 / weighted by I-state
2394	Mor31s	signal 31 / weighted by I-state
2395	Mor32s	signal 32 / weighted by I-state
2396	Mor01charge	signal 01 / weighted by partial charge
2397	Mor02charge	signal 02 / weighted by partial charge
2398	Mor03charge	signal 03 / weighted by partial charge
2399	Mor04charge	signal 04 / weighted by partial charge
2400	Mor05charge	signal 05 / weighted by partial charge
2401	Mor06charge	signal 06 / weighted by partial charge
2402	Mor07charge	signal 07 / weighted by partial charge
2403	Mor08charge	signal 08 / weighted by partial charge
2404	Mor09charge	signal 09 / weighted by partial charge
2405	Mor10charge	signal 10 / weighted by partial charge
2406	Mor11charge	signal 11 / weighted by partial charge
2407	Mor12charge	signal 12 / weighted by partial charge
2408	Mor13charge	signal 13 / weighted by partial charge
2409	Mor14charge	signal 14 / weighted by partial charge
2410	Mor15charge	signal 15 / weighted by partial charge
2411	Mor16charge	signal 16 / weighted by partial charge
2412	Mor17charge	signal 17 / weighted by partial charge
2413	Mor18charge	signal 18 / weighted by partial charge
2414	Mor19charge	signal 19 / weighted by partial charge
2415	Mor20charge	signal 20 / weighted by partial charge
2416	Mor21charge	signal 21 / weighted by partial charge
2417	Mor22charge	signal 22 / weighted by partial charge
2418	Mor23charge	signal 23 / weighted by partial charge
2419	Mor24charge	signal 24 / weighted by partial charge
2420	Mor25charge	signal 25 / weighted by partial charge
2421	Mor26charge	signal 26 / weighted by partial charge
2422	Mor27charge	signal 27 / weighted by partial charge
2423	Mor28charge	signal 28 / weighted by partial charge
2424	Mor29charge	signal 29 / weighted by partial charge
2425	Mor30charge	signal 30 / weighted by partial charge
2426	Mor31charge	signal 31 / weighted by partial charge
2427	Mor32charge	signal 32 / weighted by partial charge

18. WHIM descriptors

No.	Name	Description
2428	L1u	1st component size directional WHIM index / unweighted
2429	L2u	2nd component size directional WHIM index / unweighted
2430	L3u	3rd component size directional WHIM index / unweighted
2431	P1u	1st component shape directional WHIM index / unweighted
2432	P2u	2nd component shape directional WHIM index / unweighted
2433	G1u	1st component symmetry directional WHIM index / unweighted
2434	G2u	2nd component symmetry directional WHIM index / unweighted
2435	G3u	3rd component symmetry directional WHIM index / unweighted
2436	E1u	1st component accessibility directional WHIM index / unweighted
2437	E2u	2nd component accessibility directional WHIM index / unweighted
2438	E3u	3rd component accessibility directional WHIM index / unweighted
2439	L1m	1st component size directional WHIM index / weighted by mass
2440	L2m	2nd component size directional WHIM index / weighted by mass
2441	L3m	3rd component size directional WHIM index / weighted by mass
2442	P1m	1st component shape directional WHIM index / weighted by mass
2443	P2m	2nd component shape directional WHIM index / weighted by mass
2444	G1m	1st component symmetry directional WHIM index / weighted by mass
2445	G2m	2nd component symmetry directional WHIM index / weighted by mass
2446	G3m	3rd component symmetry directional WHIM index / weighted by mass
2447	E1m	1st component accessibility directional WHIM index / weighted by mass
2448	E2m	2nd component accessibility directional WHIM index / weighted by mass
2449	E3m	3rd component accessibility directional WHIM index / weighted by mass
2450	L1v	1st component size directional WHIM index / weighted by van der Waals volume
2451	L2v	2nd component size directional WHIM index / weighted by van der Waals volume
2452	L3v	3rd component size directional WHIM index / weighted by van der Waals volume
2453	P1v	1st component shape directional WHIM index / weighted by van der Waals volume
2454	P2v	2nd component shape directional WHIM index / weighted by van der Waals volume
2455	G1v	1st component symmetry directional WHIM index / weighted by van der Waals volume
2456	G2v	2nd component symmetry directional WHIM index / weighted by van der Waals volume
2457	G3v	3rd component symmetry directional WHIM index / weighted by van der Waals volume
2458	E1v	1st component accessibility directional WHIM index / weighted by van der Waals volume
2459	E2v	2nd component accessibility directional WHIM index / weighted by van der Waals volume
2460	E3v	3rd component accessibility directional WHIM index / weighted by van der Waals volume
2461	L1e	1st component size directional WHIM index / weighted by Sanderson electronegativity
2462	L2e	2nd component size directional WHIM index / weighted by Sanderson electronegativity
2463	L3e	3rd component size directional WHIM index / weighted by Sanderson electronegativity
2464	P1e	1st component shape directional WHIM index / weighted by Sanderson electronegativity
2465	P2e	2nd component shape directional WHIM index / weighted by Sanderson electronegativity
2466	G1e	1st component symmetry directional WHIM index / weighted by Sanderson electronegativity
2467	G2e	2nd component symmetry directional WHIM index / weighted by Sanderson electronegativity
2468	G3e	3rd component symmetry directional WHIM index / weighted by Sanderson electronegativity
2469	E1e	1st component accessibility directional WHIM index / weighted by Sanderson electronegativity
2470	E2e	2nd component accessibility directional WHIM index / weighted by Sanderson electronegativity
2471	E3e	3rd component accessibility directional WHIM index / weighted by Sanderson electronegativity
2472	L1p	1st component size directional WHIM index / weighted by polarizability
2473	L2p	2nd component size directional WHIM index / weighted by polarizability
2474	L3p	3rd component size directional WHIM index / weighted by polarizability
2475	P1p	1st component shape directional WHIM index / weighted by polarizability
2476	P2p	2nd component shape directional WHIM index / weighted by polarizability
2477	G1p	1st component symmetry directional WHIM index / weighted by polarizability
2478	G2p	2nd component symmetry directional WHIM index / weighted by polarizability
2479	G3p	3rd component symmetry directional WHIM index / weighted by polarizability
2480	E1p	1st component accessibility directional WHIM index / weighted by polarizability
2481	E2p	2nd component accessibility directional WHIM index / weighted by polarizability
2482	E3p	3rd component accessibility directional WHIM index / weighted by polarizability
2483	L1i	1st component size directional WHIM index / weighted by ionization potential
2484	L2i	2nd component size directional WHIM index / weighted by ionization potential
2485	L3i	3rd component size directional WHIM index / weighted by ionization potential
2486	P1i	1st component shape directional WHIM index / weighted by ionization potential
2487	P2i	2nd component shape directional WHIM index / weighted by ionization potential
2488	G1i	1st component symmetry directional WHIM index / weighted by ionization potential
2489	G2i	2nd component symmetry directional WHIM index / weighted by ionization potential
2490	G3i	3rd component symmetry directional WHIM index / weighted by ionization potential
2491	E1i	1st component accessibility directional WHIM index / weighted by ionization potential
2492	E2i	2nd component accessibility directional WHIM index / weighted by ionization potential
2493	E3i	3rd component accessibility directional WHIM index / weighted by ionization potential
2494	L1s	1st component size directional WHIM index / weighted by I-state
2495	L2s	2nd component size directional WHIM index / weighted by I-state
2496	L3s	3rd component size directional WHIM index / weighted by I-state
2497	P1s	1st component shape directional WHIM index / weighted by I-state
2498	P2s	2nd component shape directional WHIM index / weighted by I-state
2499	G1s	1st component symmetry directional WHIM index / weighted by I-state
2500	G2s	2nd component symmetry directional WHIM index / weighted by I-state
2501	G3s	3rd component symmetry directional WHIM index / weighted by I-state
2502	E1s	1st component accessibility directional WHIM index / weighted by I-state
2503	E2s	2nd component accessibility directional WHIM index / weighted by I-state
2504	E3s	3rd component accessibility directional WHIM index / weighted by I-state
2505	Tu	T total size index / unweighted
2506	Tm	T total size index / weighted by mass
2507	Tv	T total size index / weighted by van der Waals volume
2508	Te	T total size index / weighted by Sanderson electronegativity
2509	Tp	T total size index / weighted by polarizability
2510	Ti	T total size index / weighted by ionization potential
2511	Ts	T total size index / weighted by I-state
2512	Au	A total size index / unweighted
2513	Am	A total size index / weighted by mass
2514	Av	A total size index / weighted by van der Waals volume
2515	Ae	A total size index / weighted by Sanderson electronegativity
2516	Ap	A total size index / weighted by polarizability
2517	Ai	A total size index / weighted by ionization potential
2518	As	A total size index / weighted by I-state
2519	Gu	total symmetry index / unweighted
2520	Gm	total symmetry index / weighted by mass
2521	Ku	K global shape index / unweighted
2522	Km	K global shape index / weighted by mass
2523	Kv	K global shape index / weighted by van der Waals volume
2524	Ke	K global shape index / weighted by Sanderson electronegativity
2525	Kp	K global shape index / weighted by polarizability
2526	Ki	K global shape index / weighted by ionization potential
2527	Ks	K global shape index / weighted by I-state
2528	Du	D total accessibility index / unweighted
2529	Dm	D total accessibility index / weighted by mass
2530	Dv	D total accessibility index / weighted by van der Waals volume
2531	De	D total accessibility index / weighted by Sanderson electronegativity
2532	Dp	D total accessibility index / weighted by polarizability
2533	Di	D total accessibility index / weighted by ionization potential
2534	Ds	D total accessibility index / weighted by I-state
2535	Vu	V total size index / unweighted
2536	Vm	V total size index / weighted by mass
2537	Vv	V total size index / weighted by van der Waals volume
2538	Ve	V total size index / weighted by Sanderson electronegativity
2539	Vp	V total size index / weighted by polarizability
2540	Vi	V total size index / weighted by ionization potential
2541	Vs	V total size index / weighted by I-state

19. GETAWAY descriptors

No.	Name	Description
2542	ITH	total information content on the leverage equality
2543	ISH	standardized information content on the leverage equality
2544	HIC	mean information content on the leverage magnitude
2545	HGM	geometric mean on the leverage magnitude
2546	H0u	H autocorrelation of lag 0 / unweighted
2547	H1u	H autocorrelation of lag 1 / unweighted
2548	H2u	H autocorrelation of lag 2 / unweighted
2549	H3u	H autocorrelation of lag 3 / unweighted
2550	H4u	H autocorrelation of lag 4 / unweighted
2551	H5u	H autocorrelation of lag 5 / unweighted
2552	H6u	H autocorrelation of lag 6 / unweighted
2553	H7u	H autocorrelation of lag 7 / unweighted
2554	H8u	H autocorrelation of lag 8 / unweighted
2555	HTu	H total index / unweighted
2556	HATS0u	leverage-weighted autocorrelation of lag 0 / unweighted
2557	HATS1u	leverage-weighted autocorrelation of lag 1 / unweighted
2558	HATS2u	leverage-weighted autocorrelation of lag 2 / unweighted
2559	HATS3u	leverage-weighted autocorrelation of lag 3 / unweighted
2560	HATS4u	leverage-weighted autocorrelation of lag 4 / unweighted
2561	HATS5u	leverage-weighted autocorrelation of lag 5 / unweighted
2562	HATS6u	leverage-weighted autocorrelation of lag 6 / unweighted
2563	HATS7u	leverage-weighted autocorrelation of lag 7 / unweighted
2564	HATS8u	leverage-weighted autocorrelation of lag 8 / unweighted
2565	HATSu	leverage-weighted total index / unweighted
2566	H0m	H autocorrelation of lag 0 / weighted by mass
2567	H1m	H autocorrelation of lag 1 / weighted by mass
2568	H2m	H autocorrelation of lag 2 / weighted by mass
2569	H3m	H autocorrelation of lag 3 / weighted by mass
2570	H4m	H autocorrelation of lag 4 / weighted by mass
2571	H5m	H autocorrelation of lag 5 / weighted by mass
2572	H6m	H autocorrelation of lag 6 / weighted by mass
2573	H7m	H autocorrelation of lag 7 / weighted by mass
2574	H8m	H autocorrelation of lag 8 / weighted by mass
2575	HTm	H total index / weighted by mass
2576	HATS0m	leverage-weighted autocorrelation of lag 0 / weighted by mass
2577	HATS1m	leverage-weighted autocorrelation of lag 1 / weighted by mass
2578	HATS2m	leverage-weighted autocorrelation of lag 2 / weighted by mass
2579	HATS3m	leverage-weighted autocorrelation of lag 3 / weighted by mass
2580	HATS4m	leverage-weighted autocorrelation of lag 4 / weighted by mass
2581	HATS5m	leverage-weighted autocorrelation of lag 5 / weighted by mass
2582	HATS6m	leverage-weighted autocorrelation of lag 6 / weighted by mass
2583	HATS7m	leverage-weighted autocorrelation of lag 7 / weighted by mass
2584	HATS8m	leverage-weighted autocorrelation of lag 8 / weighted by mass
2585	HATSm	leverage-weighted total index / weighted by mass
2586	H0v	H autocorrelation of lag 0 / weighted by van der Waals volume
2587	H1v	H autocorrelation of lag 1 / weighted by van der Waals volume
2588	H2v	H autocorrelation of lag 2 / weighted by van der Waals volume
2589	H3v	H autocorrelation of lag 3 / weighted by van der Waals volume
2590	H4v	H autocorrelation of lag 4 / weighted by van der Waals volume
2591	H5v	H autocorrelation of lag 5 / weighted by van der Waals volume
2592	H6v	H autocorrelation of lag 6 / weighted by van der Waals volume
2593	H7v	H autocorrelation of lag 7 / weighted by van der Waals volume
2594	H8v	H autocorrelation of lag 8 / weighted by van der Waals volume
2595	HTv	H total index / weighted by van der Waals volume
2596	HATS0v	leverage-weighted autocorrelation of lag 0 / weighted by van der Waals volume
2597	HATS1v	leverage-weighted autocorrelation of lag 1 / weighted by van der Waals volume
2598	HATS2v	leverage-weighted autocorrelation of lag 2 / weighted by van der Waals volume
2599	HATS3v	leverage-weighted autocorrelation of lag 3 / weighted by van der Waals volume
2600	HATS4v	leverage-weighted autocorrelation of lag 4 / weighted by van der Waals volume
2601	HATS5v	leverage-weighted autocorrelation of lag 5 / weighted by van der Waals volume
2602	HATS6v	leverage-weighted autocorrelation of lag 6 / weighted by van der Waals volume
2603	HATS7v	leverage-weighted autocorrelation of lag 7 / weighted by van der Waals volume
2604	HATS8v	leverage-weighted autocorrelation of lag 8 / weighted by van der Waals volume
2605	HATSv	leverage-weighted total index / weighted by van der Waals volume
2606	H0e	H autocorrelation of lag 0 / weighted by Sanderson electronegativity
2607	H1e	H autocorrelation of lag 1 / weighted by Sanderson electronegativity
2608	H2e	H autocorrelation of lag 2 / weighted by Sanderson electronegativity
2609	H3e	H autocorrelation of lag 3 / weighted by Sanderson electronegativity
2610	H4e	H autocorrelation of lag 4 / weighted by Sanderson electronegativity
2611	H5e	H autocorrelation of lag 5 / weighted by Sanderson electronegativity
2612	H6e	H autocorrelation of lag 6 / weighted by Sanderson electronegativity
2613	H7e	H autocorrelation of lag 7 / weighted by Sanderson electronegativity
2614	H8e	H autocorrelation of lag 8 / weighted by Sanderson electronegativity
2615	HTe	H total index / weighted by Sanderson electronegativity
2616	HATS0e	leverage-weighted autocorrelation of lag 0 / weighted by Sanderson electronegativity
2617	HATS1e	leverage-weighted autocorrelation of lag 1 / weighted by Sanderson electronegativity
2618	HATS2e	leverage-weighted autocorrelation of lag 2 / weighted by Sanderson electronegativity
2619	HATS3e	leverage-weighted autocorrelation of lag 3 / weighted by Sanderson electronegativity
2620	HATS4e	leverage-weighted autocorrelation of lag 4 / weighted by Sanderson electronegativity
2621	HATS5e	leverage-weighted autocorrelation of lag 5 / weighted by Sanderson electronegativity
2622	HATS6e	leverage-weighted autocorrelation of lag 6 / weighted by Sanderson electronegativity
2623	HATS7e	leverage-weighted autocorrelation of lag 7 / weighted by Sanderson electronegativity
2624	HATS8e	leverage-weighted autocorrelation of lag 8 / weighted by Sanderson electronegativity
2625	HATSe	leverage-weighted total index / weighted by Sanderson electronegativity
2626	H0p	H autocorrelation of lag 0 / weighted by polarizability
2627	H1p	H autocorrelation of lag 1 / weighted by polarizability
2628	H2p	H autocorrelation of lag 2 / weighted by polarizability
2629	H3p	H autocorrelation of lag 3 / weighted by polarizability
2630	H4p	H autocorrelation of lag 4 / weighted by polarizability
2631	H5p	H autocorrelation of lag 5 / weighted by polarizability
2632	H6p	H autocorrelation of lag 6 / weighted by polarizability
2633	H7p	H autocorrelation of lag 7 / weighted by polarizability
2634	H8p	H autocorrelation of lag 8 / weighted by polarizability
2635	HTp	H total index / weighted by polarizability
2636	HATS0p	leverage-weighted autocorrelation of lag 0 / weighted by polarizability
2637	HATS1p	leverage-weighted autocorrelation of lag 1 / weighted by polarizability
2638	HATS2p	leverage-weighted autocorrelation of lag 2 / weighted by polarizability
2639	HATS3p	leverage-weighted autocorrelation of lag 3 / weighted by polarizability
2640	HATS4p	leverage-weighted autocorrelation of lag 4 / weighted by polarizability
2641	HATS5p	leverage-weighted autocorrelation of lag 5 / weighted by polarizability
2642	HATS6p	leverage-weighted autocorrelation of lag 6 / weighted by polarizability
2643	HATS7p	leverage-weighted autocorrelation of lag 7 / weighted by polarizability
2644	HATS8p	leverage-weighted autocorrelation of lag 8 / weighted by polarizability
2645	HATSp	leverage-weighted total index / weighted by polarizability
2646	H0i	H autocorrelation of lag 0 / weighted by ionization potential
2647	H1i	H autocorrelation of lag 1 / weighted by ionization potential
2648	H2i	H autocorrelation of lag 2 / weighted by ionization potential
2649	H3i	H autocorrelation of lag 3 / weighted by ionization potential
2650	H4i	H autocorrelation of lag 4 / weighted by ionization potential
2651	H5i	H autocorrelation of lag 5 / weighted by ionization potential
2652	H6i	H autocorrelation of lag 6 / weighted by ionization potential
2653	H7i	H autocorrelation of lag 7 / weighted by ionization potential
2654	H8i	H autocorrelation of lag 8 / weighted by ionization potential
2655	HTi	H total index / weighted by ionization potential
2656	HATS0i	leverage-weighted autocorrelation of lag 0 / weighted by ionization potential
2657	HATS1i	leverage-weighted autocorrelation of lag 1 / weighted by ionization potential
2658	HATS2i	leverage-weighted autocorrelation of lag 2 / weighted by ionization potential
2659	HATS3i	leverage-weighted autocorrelation of lag 3 / weighted by ionization potential
2660	HATS4i	leverage-weighted autocorrelation of lag 4 / weighted by ionization potential
2661	HATS5i	leverage-weighted autocorrelation of lag 5 / weighted by ionization potential
2662	HATS6i	leverage-weighted autocorrelation of lag 6 / weighted by ionization potential
2663	HATS7i	leverage-weighted autocorrelation of lag 7 / weighted by ionization potential
2664	HATS8i	leverage-weighted autocorrelation of lag 8 / weighted by ionization potential
2665	HATSi	leverage-weighted total index / weighted by ionization potential
2666	H0s	H autocorrelation of lag 0 / weighted by I-state
2667	H1s	H autocorrelation of lag 1 / weighted by I-state
2668	H2s	H autocorrelation of lag 2 / weighted by I-state
2669	H3s	H autocorrelation of lag 3 / weighted by I-state
2670	H4s	H autocorrelation of lag 4 / weighted by I-state
2671	H5s	H autocorrelation of lag 5 / weighted by I-state
2672	H6s	H autocorrelation of lag 6 / weighted by I-state
2673	H7s	H autocorrelation of lag 7 / weighted by I-state
2674	H8s	H autocorrelation of lag 8 / weighted by I-state
2675	HTs	H total index / weighted by I-state
2676	HATS0s	leverage-weighted autocorrelation of lag 0 / weighted by I-state
2677	HATS1s	leverage-weighted autocorrelation of lag 1 / weighted by I-state
2678	HATS2s	leverage-weighted autocorrelation of lag 2 / weighted by I-state
2679	HATS3s	leverage-weighted autocorrelation of lag 3 / weighted by I-state
2680	HATS4s	leverage-weighted autocorrelation of lag 4 / weighted by I-state
2681	HATS5s	leverage-weighted autocorrelation of lag 5 / weighted by I-state
2682	HATS6s	leverage-weighted autocorrelation of lag 6 / weighted by I-state
2683	HATS7s	leverage-weighted autocorrelation of lag 7 / weighted by I-state
2684	HATS8s	leverage-weighted autocorrelation of lag 8 / weighted by I-state
2685	HATSs	leverage-weighted total index / weighted by I-state
2686	RCON	Randic-type R matrix connectivity
2687	RARS	R matrix average row sum
2688	REIG	first eigenvalue of the R matrix
2689	R1u	R autocorrelation of lag 1 / unweighted
2690	R2u	R autocorrelation of lag 2 / unweighted
2691	R3u	R autocorrelation of lag 3 / unweighted
2692	R4u	R autocorrelation of lag 4 / unweighted
2693	R5u	R autocorrelation of lag 5 / unweighted
2694	R6u	R autocorrelation of lag 6 / unweighted
2695	R7u	R autocorrelation of lag 7 / unweighted
2696	R8u	R autocorrelation of lag 8 / unweighted
2697	RTu	R total index / unweighted
2698	R1u+	R maximal autocorrelation of lag 1 / unweighted
2699	R2u+	R maximal autocorrelation of lag 2 / unweighted
2700	R3u+	R maximal autocorrelation of lag 3 / unweighted
2701	R4u+	R maximal autocorrelation of lag 4 / unweighted
2702	R5u+	R maximal autocorrelation of lag 5 / unweighted
2703	R6u+	R maximal autocorrelation of lag 6 / unweighted
2704	R7u+	R maximal autocorrelation of lag 7 / unweighted
2705	R8u+	R maximal autocorrelation of lag 8 / unweighted
2706	RTu+	R maximal index / unweighted
2707	R1m	R autocorrelation of lag 1 / weighted by mass
2708	R2m	R autocorrelation of lag 2 / weighted by mass
2709	R3m	R autocorrelation of lag 3 / weighted by mass
2710	R4m	R autocorrelation of lag 4 / weighted by mass
2711	R5m	R autocorrelation of lag 5 / weighted by mass
2712	R6m	R autocorrelation of lag 6 / weighted by mass
2713	R7m	R autocorrelation of lag 7 / weighted by mass
2714	R8m	R autocorrelation of lag 8 / weighted by mass
2715	RTm	R total index / weighted by mass
2716	R1m+	R maximal autocorrelation of lag 1 / weighted by mass
2717	R2m+	R maximal autocorrelation of lag 2 / weighted by mass
2718	R3m+	R maximal autocorrelation of lag 3 / weighted by mass
2719	R4m+	R maximal autocorrelation of lag 4 / weighted by mass
2720	R5m+	R maximal autocorrelation of lag 5 / weighted by mass
2721	R6m+	R maximal autocorrelation of lag 6 / weighted by mass
2722	R7m+	R maximal autocorrelation of lag 7 / weighted by mass
2723	R8m+	R maximal autocorrelation of lag 8 / weighted by mass
2724	RTm+	R maximal index / weighted by mass
2725	R1v	R autocorrelation of lag 1 / weighted by van der Waals volume
2726	R2v	R autocorrelation of lag 2 / weighted by van der Waals volume
2727	R3v	R autocorrelation of lag 3 / weighted by van der Waals volume
2728	R4v	R autocorrelation of lag 4 / weighted by van der Waals volume
2729	R5v	R autocorrelation of lag 5 / weighted by van der Waals volume
2730	R6v	R autocorrelation of lag 6 / weighted by van der Waals volume
2731	R7v	R autocorrelation of lag 7 / weighted by van der Waals volume
2732	R8v	R autocorrelation of lag 8 / weighted by van der Waals volume
2733	RTv	R total index / weighted by van der Waals volume
2734	R1v+	R maximal autocorrelation of lag 1 / weighted by van der Waals volume
2735	R2v+	R maximal autocorrelation of lag 2 / weighted by van der Waals volume
2736	R3v+	R maximal autocorrelation of lag 3 / weighted by van der Waals volume
2737	R4v+	R maximal autocorrelation of lag 4 / weighted by van der Waals volume
2738	R5v+	R maximal autocorrelation of lag 5 / weighted by van der Waals volume
2739	R6v+	R maximal autocorrelation of lag 6 / weighted by van der Waals volume
2740	R7v+	R maximal autocorrelation of lag 7 / weighted by van der Waals volume
2741	R8v+	R maximal autocorrelation of lag 8 / weighted by van der Waals volume
2742	RTv+	R maximal index / weighted by van der Waals volume
2743	R1e	R autocorrelation of lag 1 / weighted by Sanderson electronegativity
2744	R2e	R autocorrelation of lag 2 / weighted by Sanderson electronegativity
2745	R3e	R autocorrelation of lag 3 / weighted by Sanderson electronegativity
2746	R4e	R autocorrelation of lag 4 / weighted by Sanderson electronegativity
2747	R5e	R autocorrelation of lag 5 / weighted by Sanderson electronegativity
2748	R6e	R autocorrelation of lag 6 / weighted by Sanderson electronegativity
2749	R7e	R autocorrelation of lag 7 / weighted by Sanderson electronegativity
2750	R8e	R autocorrelation of lag 8 / weighted by Sanderson electronegativity
2751	RTe	R total index / weighted by Sanderson electronegativity
2752	R1e+	R maximal autocorrelation of lag 1 / weighted by Sanderson electronegativity
2753	R2e+	R maximal autocorrelation of lag 2 / weighted by Sanderson electronegativity
2754	R3e+	R maximal autocorrelation of lag 3 / weighted by Sanderson electronegativity
2755	R4e+	R maximal autocorrelation of lag 4 / weighted by Sanderson electronegativity
2756	R5e+	R maximal autocorrelation of lag 5 / weighted by Sanderson electronegativity
2757	R6e+	R maximal autocorrelation of lag 6 / weighted by Sanderson electronegativity
2758	R7e+	R maximal autocorrelation of lag 7 / weighted by Sanderson electronegativity
2759	R8e+	R maximal autocorrelation of lag 8 / weighted by Sanderson electronegativity
2760	RTe+	R maximal index / weighted by Sanderson electronegativity
2761	R1p	R autocorrelation of lag 1 / weighted by polarizability
2762	R2p	R autocorrelation of lag 2 / weighted by polarizability
2763	R3p	R autocorrelation of lag 3 / weighted by polarizability
2764	R4p	R autocorrelation of lag 4 / weighted by polarizability
2765	R5p	R autocorrelation of lag 5 / weighted by polarizability
2766	R6p	R autocorrelation of lag 6 / weighted by polarizability
2767	R7p	R autocorrelation of lag 7 / weighted by polarizability
2768	R8p	R autocorrelation of lag 8 / weighted by polarizability
2769	RTp	R total index / weighted by polarizability
2770	R1p+	R maximal autocorrelation of lag 1 / weighted by polarizability
2771	R2p+	R maximal autocorrelation of lag 2 / weighted by polarizability
2772	R3p+	R maximal autocorrelation of lag 3 / weighted by polarizability
2773	R4p+	R maximal autocorrelation of lag 4 / weighted by polarizability
2774	R5p+	R maximal autocorrelation of lag 5 / weighted by polarizability
2775	R6p+	R maximal autocorrelation of lag 6 / weighted by polarizability
2776	R7p+	R maximal autocorrelation of lag 7 / weighted by polarizability
2777	R8p+	R maximal autocorrelation of lag 8 / weighted by polarizability
2778	RTp+	R maximal index / weighted by polarizability
2779	R1i	R autocorrelation of lag 1 / weighted by ionization potential
2780	R2i	R autocorrelation of lag 2 / weighted by ionization potential
2781	R3i	R autocorrelation of lag 3 / weighted by ionization potential
2782	R4i	R autocorrelation of lag 4 / weighted by ionization potential
2783	R5i	R autocorrelation of lag 5 / weighted by ionization potential
2784	R6i	R autocorrelation of lag 6 / weighted by ionization potential
2785	R7i	R autocorrelation of lag 7 / weighted by ionization potential
2786	R8i	R autocorrelation of lag 8 / weighted by ionization potential
2787	RTi	R total index / weighted by ionization potential
2788	R1i+	R maximal autocorrelation of lag 1 / weighted by ionization potential
2789	R2i+	R maximal autocorrelation of lag 2 / weighted by ionization potential
2790	R3i+	R maximal autocorrelation of lag 3 / weighted by ionization potential
2791	R4i+	R maximal autocorrelation of lag 4 / weighted by ionization potential
2792	R5i+	R maximal autocorrelation of lag 5 / weighted by ionization potential
2793	R6i+	R maximal autocorrelation of lag 6 / weighted by ionization potential
2794	R7i+	R maximal autocorrelation of lag 7 / weighted by ionization potential
2795	R8i+	R maximal autocorrelation of lag 8 / weighted by ionization potential
2796	RTi+	R maximal index / weighted by ionization potential
2797	R1s	R autocorrelation of lag 1 / weighted by I-state
2798	R2s	R autocorrelation of lag 2 / weighted by I-state
2799	R3s	R autocorrelation of lag 3 / weighted by I-state
2800	R4s	R autocorrelation of lag 4 / weighted by I-state
2801	R5s	R autocorrelation of lag 5 / weighted by I-state
2802	R6s	R autocorrelation of lag 6 / weighted by I-state
2803	R7s	R autocorrelation of lag 7 / weighted by I-state
2804	R8s	R autocorrelation of lag 8 / weighted by I-state
2805	RTs	R total index / weighted by I-state
2806	R1s+	R maximal autocorrelation of lag 1 / weighted by I-state
2807	R2s+	R maximal autocorrelation of lag 2 / weighted by I-state
2808	R3s+	R maximal autocorrelation of lag 3 / weighted by I-state
2809	R4s+	R maximal autocorrelation of lag 4 / weighted by I-state
2810	R5s+	R maximal autocorrelation of lag 5 / weighted by I-state
2811	R6s+	R maximal autocorrelation of lag 6 / weighted by I-state
2812	R7s+	R maximal autocorrelation of lag 7 / weighted by I-state
2813	R8s+	R maximal autocorrelation of lag 8 / weighted by I-state
2814	RTs+	R maximal index / weighted by I-state

20. Randic molecular profiles

No.	Name	Description
2815	DP01	molecular profile no. 1
2816	DP02	molecular profile no. 2
2817	DP03	molecular profile no. 3
2818	DP04	molecular profile no. 4
2819	DP05	molecular profile no. 5
2820	DP06	molecular profile no. 6
2821	DP07	molecular profile no. 7
2822	DP08	molecular profile no. 8
2823	DP09	molecular profile no. 9
2824	DP10	molecular profile no. 10
2825	DP11	molecular profile no. 11
2826	DP12	molecular profile no. 12
2827	DP13	molecular profile no. 13
2828	DP14	molecular profile no. 14
2829	DP15	molecular profile no. 15
2830	DP16	molecular profile no. 16
2831	DP17	molecular profile no. 17
2832	DP18	molecular profile no. 18
2833	DP19	molecular profile no. 19
2834	DP20	molecular profile no. 20
2835	SP01	shape profile no. 1
2836	SP02	shape profile no. 2
2837	SP03	shape profile no. 3
2838	SP04	shape profile no. 4
2839	SP05	shape profile no. 5
2840	SP06	shape profile no. 6
2841	SP07	shape profile no. 7
2842	SP08	shape profile no. 8
2843	SP09	shape profile no. 9
2844	SP10	shape profile no. 10
2845	SP11	shape profile no. 11
2846	SP12	shape profile no. 12
2847	SP13	shape profile no. 13
2848	SP14	shape profile no. 14
2849	SP15	shape profile no. 15
2850	SP16	shape profile no. 16
2851	SP17	shape profile no. 17
2852	SP18	shape profile no. 18
2853	SP19	shape profile no. 19
2854	SP20	shape profile no. 20
2855	SHP2	average shape profile index of order 2

21. Functional group counts

No.	Name	Description
2856	nCp	number of terminal primary C(sp3)
2857	nCs	number of total secondary C(sp3)
2858	nCt	number of total tertiary C(sp3)
2859	nCq	number of total quaternary C(sp3)
2860	nCrs	number of ring secondary C(sp3)
2861	nCrt	number of ring tertiary C(sp3)
2862	nCrq	number of ring quaternary C(sp3)
2863	nCar	number of aromatic C(sp2)
2864	nCbH	number of unsubstituted benzene C(sp2)
2865	nCb-	number of substituted benzene C(sp2)
2866	nCconj	number of non-aromatic conjugated C(sp2)
2867	nR=Cp	number of terminal primary C(sp2)
2868	nR=Cs	number of aliphatic secondary C(sp2)
2869	nR=Ct	number of aliphatic tertiary C(sp2)
2870	n=C=	number of allenes groups
2871	nR#CH/X	number of terminal C(sp)
2872	nR#C-	number of non-terminal C(sp)
2873	nROCN	number of cyanates (aliphatic)
2874	nArOCN	number of cyanates (aromatic)
2875	nRNCO	number of isocyanates (aliphatic)
2876	nArNCO	number of isocyanates (aromatic)
2877	nRSCN	number of thiocyanates (aliphatic)
2878	nArSCN	number of thiocyanates (aromatic)
2879	nRNCS	number of isothiocyanates (aliphatic)
2880	nArNCS	number of isothiocyanates (aromatic)
2881	nRCOOH	number of carboxylic acids (aliphatic)
2882	nArCOOH	number of carboxylic acids (aromatic)
2883	nRCOOR	number of esters (aliphatic)
2884	nArCOOR	number of esters (aromatic)
2885	nRCONH2	number of primary amides (aliphatic)
2886	nArCONH2	number of primary amides (aromatic)
2887	nRCONHR	number of secondary amides (aliphatic)
2888	nArCONHR	number of secondary amides (aromatic)
2889	nRCONR2	number of tertiary amides (aliphatic)
2890	nArCONR2	number of tertiary amides (aromatic)
2891	nROCON	number of (thio-) carbamates (aliphatic)
2892	nArOCON	number of (thio-) carbamates (aromatic)
2893	nRCOX	number of acyl halogenides (aliphatic)
2894	nArCOX	number of acyl halogenides (aromatic)
2895	nRCSOH	number of thioacids (aliphatic)
2896	nArCSOH	number of thioacids (aromatic)
2897	nRCSSH	number of dithioacids (aliphatic)
2898	nArCSSH	number of dithioacids (aromatic)
2899	nRCOSR	number of thioesters (aliphatic)
2900	nArCOSR	number of thioesters (aromatic)
2901	nRCSSR	number of dithioesters (aliphatic)
2902	nArCSSR	number of dithioesters (aromatic)
2903	nRCHO	number of aldehydes (aliphatic)
2904	nArCHO	number of aldehydes (aromatic)
2905	nRCO	number of ketones (aliphatic)
2906	nArCO	number of ketones (aromatic)
2907	nCONN	number of urea (-thio) derivatives
2908	nC=O(O)2	number of carbonate (-thio) derivatives
2909	nN=C-N<	number of amidine derivatives
2910	nC(=N)N2	number of guanidine derivatives
2911	nRC=N	number of imines (aliphatic)
2912	nArC=N	number of imines (aromatic)
2913	nRCNO	number of oximes (aliphatic)
2914	nArCNO	number of oximes (aromatic)
2915	nRNH2	number of primary amines (aliphatic)
2916	nArNH2	number of primary amines (aromatic)
2917	nRNHR	number of secondary amines (aliphatic)
2918	nArNHR	number of secondary amines (aromatic)
2919	nRNR2	number of tertiary amines (aliphatic)
2920	nArNR2	number of tertiary amines (aromatic)
2921	nN-N	number of N hydrazines
2922	nN=N	number of N azo-derivatives
2923	nRCN	number of nitriles (aliphatic)
2924	nArCN	number of nitriles (aromatic)
2925	nN+	number of positively charged N
2926	nNq	number of quaternary N
2927	nRNHO	number of hydroxylamines (aliphatic)
2928	nArNHO	number of hydroxylamines (aromatic)
2929	nRNNOx	number of N-nitroso groups (aliphatic)
2930	nArNNOx	number of N-nitroso groups (aromatic)
2931	nRNO	number of nitroso groups (aliphatic)
2932	nArNO	number of nitroso groups (aromatic)
2933	nRNO2	number of nitro groups (aliphatic)
2934	nArNO2	number of nitro groups (aromatic)
2935	nN(CO)2	number of imides (-thio)
2936	nC=N-N<	number of hydrazones
2937	nROH	number of hydroxyl groups
2938	nArOH	number of aromatic hydroxyls
2939	nOHp	number of primary alcohols
2940	nOHs	number of secondary alcohols
2941	nOHt	number of tertiary alcohols
2942	nROR	number of ethers (aliphatic)
2943	nArOR	number of ethers (aromatic)
2944	nROX	number of hypohalogenides (aliphatic)
2945	nArOX	number of hypohalogenides (aromatic)
2946	nO(C=O)2	number of anhydrides (-thio)
2947	nH2O	number of water molecules
2948	nSH	number of thiols
2949	nC=S	number of thioketones
2950	nRSR	number of sulfides
2951	nRSSR	number of disulfides
2952	nSO	number of sulfoxides
2953	nS(=O)2	number of sulfones
2954	nSOH	number of sulfenic (thio-) acids
2955	nSOOH	number of sulfinic (thio-/dithio-) acids
2956	nSO2OH	number of sulfonic (thio-/dithio-) acids
2957	nSO3OH	number of sulfuric (thio-/dithio-) acids
2958	nSO2	number of sulfites (thio-/dithio-)
2959	nSO3	number of sulfonates (thio-/dithio-)
2960	nSO4	number of sulfates (thio-/dithio-)
2961	nSO2N	number of sulfonamides (thio-/dithio-)
2962	nPO3	number of phosphites/thiophosphites
2963	nPO4	number of phosphates/thiophosphates
2964	nPR3	number of phosphanes
2965	nP(=O)O2R	number of phosphonates (thio-)
2966	nP(=O)R3/nPR5	number of phosphoranes (thio-)
2967	nCH2RX	number of CH2RX
2968	nCHR2X	number of CHR2X
2969	nCR3X	number of CR3X
2970	nR=CHX	number of R=CHX
2971	nR=CRX	number of R=CRX
2972	nR#CX	number of R#CX
2973	nCHRX2	number of CHRX2
2974	nCR2X2	number of CR2X2
2975	nR=CX2	number of R=CX2
2976	nCRX3	number of CRX3
2977	nArX	number of X on aromatic ring
2978	nCXr	number of X on ring C(sp3)
2979	nCXr=	number of X on ring C(sp2)
2980	nCconjX	number of X on exo-conjugated C
2981	nAziridines	number of Aziridines
2982	nOxiranes	number of Oxiranes
2983	nThiranes	number of Thiranes
2984	nAzetidines	number of Azetidines
2985	nOxetanes	number of Oxetanes
2986	nThioethanes	number of Thioethanes
2987	nBeta-Lactams	number of Beta-Lactams
2988	nPyrrolidines	number of Pyrrolidines
2989	nOxolanes	number of Oxolanes
2990	ntH-Thiophenes	number of tetrahydro-thiophenes
2991	nPyrroles	number of Pyrroles
2992	nPyrazoles	number of Pyrazoles
2993	nImidazoles	number of Imidazoles
2994	nFuranes	number of Furanes
2995	nThiophenes	number of Thiophenes
2996	nOxazoles	number of Oxazoles
2997	nIsoxazoles	number of Isoxazoles
2998	nThiazoles	number of Thiazoles
2999	nIsothiazoles	number of Isothiazoles
3000	nTriazoles	number of Triazoles
3001	nPyridines	number of Pyridines
3002	nPyridazines	number of Pyridazines
3003	nPyrimidines	number of Pyrimidines
3004	nPyrazines	number of Pyrazines
3005	n135-Triazines	number of 1-3-5-Triazines
3006	n124-Triazines	number of 1-2-4-Triazines
3007	nHDon	number of donor atoms for H-bonds (N and O)
3008	nHAcc	number of acceptor atoms for H-bonds (N,O,F)
3009	nHBonds	number of intramolecular H-bonds (with N,O,F)

22. Atom-centred fragments

No.	Name	Description
3010	C-001	CH3R / CH4
3011	C-002	CH2R2
3012	C-003	CHR3
3013	C-004	CR4
3014	C-005	CH3X
3015	C-006	CH2RX
3016	C-007	CH2X2
3017	C-008	CHR2X
3018	C-009	CHRX2
3019	C-010	CHX3
3020	C-011	CR3X
3021	C-012	CR2X2
3022	C-013	CRX3
3023	C-014	CX4
3024	C-015	=CH2
3025	C-016	=CHR
3026	C-017	=CR2
3027	C-018	=CHX
3028	C-019	=CRX
3029	C-020	=CX2
3030	C-021	#CH
3031	C-022	#CR / R=C=R
3032	C-023	#CX
3033	C-024	R–CH–R
3034	C-025	R–CR–R
3035	C-026	R–CX–R
3036	C-027	R–CH–X
3037	C-028	R–CR–X
3038	C-029	R–CX–X
3039	C-030	X–CH–X
3040	C-031	X–CR–X
3041	C-032	X–CX–X
3042	C-033	R–CH..X
3043	C-034	R–CR..X
3044	C-035	R–CX..X
3045	C-036	Al-CH=X
3046	C-037	Ar-CH=X
3047	C-038	Al-C(=X)-Al
3048	C-039	Ar-C(=X)-R
3049	C-040	R-C(=X)-X / R-C#X / X=C=X
3050	C-041	X-C(=X)-X
3051	C-042	X–CH..X
3052	C-043	X–CR..X
3053	C-044	X–CX..X
3054	H-046	H attached to C0(sp3) no X attached to next C
3055	H-047	H attached to C1(sp3)/C0(sp2)
3056	H-048	H attached to C2(sp3)/C1(sp2)/C0(sp)
3057	H-049	H attached to C3(sp3)/C2(sp2)/C3(sp2)/C3(sp)
3058	H-050	H attached to heteroatom
3059	H-051	H attached to alpha-C
3060	H-052	H attached to C0(sp3) with 1X attached to next C
3061	H-053	H attached to C0(sp3) with 2X attached to next C
3062	H-054	H attached to C0(sp3) with 3X attached to next C
3063	H-055	H attached to C0(sp3) with 4X attached to next C
3064	O-056	alcohol
3065	O-057	phenol / enol / carboxyl OH
3066	O-058	=O
3067	O-059	Al-O-Al
3068	O-060	Al-O-Ar / Ar-O-Ar / R..O..R / R-O-C=X
3069	O-061	O–
3070	O-062	O- (negatively charged)
3071	O-063	R-O-O-R
3072	Se-064	Any-Se-Any
3073	Se-065	=Se
3074	N-066	Al-NH2
3075	N-067	Al2-NH
3076	N-068	Al3-N
3077	N-069	Ar-NH2 / X-NH2
3078	N-070	Ar-NH-Al
3079	N-071	Ar-NAl2
3080	N-072	RCO-N< / >N-X=X
3081	N-073	Ar2NH / Ar3N / Ar2N-Al / R..N..R
3082	N-074	R#N / R=N-
3083	N-075	R–N–R / R–N–X
3084	N-076	Ar-NO2 / R–N(–R)–O / RO-NO
3085	N-077	Al-NO2
3086	N-078	Ar-N=X / X-N=X
3087	N-079	N+ (positively charged)
3088	F-081	F attached to C1(sp3)
3089	F-082	F attached to C2(sp3)
3090	F-083	F attached to C3(sp3)
3091	F-084	F attached to C1(sp2)
3092	F-085	F attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X
3093	Cl-086	Cl attached to C1(sp3)
3094	Cl-087	Cl attached to C2(sp3)
3095	Cl-088	Cl attached to C3(sp3)
3096	Cl-089	Cl attached to C1(sp2)
3097	Cl-090	Cl attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X
3098	Br-091	Br attached to C1(sp3)
3099	Br-092	Br attached to C2(sp3)
3100	Br-093	Br attached to C3(sp3)
3101	Br-094	Br attached to C1(sp2)
3102	Br-095	Br attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X
3103	I-096	I attached to C1(sp3)
3104	I-097	I attached to C2(sp3)
3105	I-098	I attached to C3(sp3)
3106	I-099	I attached to C1(sp2)
3107	I-100	I attached to C2(sp2)-C4(sp2)/C1(sp)/C4(sp3)/X
3108	F-101	fluoride ion
3109	Cl-102	chloride ion
3110	Br-103	bromide ion
3111	I-104	iodide ion
3112	S-106	R-SH
3113	S-107	R2S / RS-SR
3114	S-108	R=S
3115	S-109	R-SO-R
3116	S-110	R-SO2-R
3117	Si-111	>Si<
3118	B-112	>B- as in boranes
3119	P-115	P ylids
3120	P-116	R3-P=X
3121	P-117	X3-P=X (phosphate)
3122	P-118	PX3 (phosphite)
3123	P-119	PR3 (phosphine)
3124	P-120	C-P(X)2=X (phosphonate)

23. Atom-type E-state indices

No.	Name	Description
3125	SsCH3	Sum of sCH3 E-states
3126	SdCH2	Sum of dCH2 E-states
3127	SssCH2	Sum of ssCH2 E-states
3128	StCH	Sum of tCH E-states
3129	SdsCH	Sum of dsCH E-states
3130	SaaCH	Sum of aaCH E-states
3131	SsssCH	Sum of sssCH E-states
3132	SddC	Sum of ddC E-states
3133	StsC	Sum of tsC E-states
3134	SdssC	Sum of dssC E-states
3135	SaasC	Sum of aasC E-states
3136	SaaaC	Sum of aaaC E-states
3137	SssssC	Sum of ssssC E-states
3138	SsNH2	Sum of sNH2 E-states
3139	SssNH	Sum of ssNH E-states
3140	SdNH	Sum of dNH E-states
3141	SsssN	Sum of sssN E-states
3142	SdsN	Sum of dsN E-states
3143	SaaN	Sum of aaN E-states
3144	StN	Sum of tN E-states
3145	SsNH3+	Sum of sNH3+ E-states
3146	SssNH2+	Sum of ssNH2+ E-states
3147	SdNH2+	Sum of dNH2+ E-states
3148	SsssNH+	Sum of sssNH+ E-states
3149	SssssN+	Sum of ssssN+ E-states
3150	SddsN	Sum of ddsN E-states
3151	SaadN	Sum of aadN E-states
3152	SaasN	Sum of aasN E-states
3153	SaaNH	Sum of aaNH E-states
3154	SsOH	Sum of sOH E-states
3155	SdO	Sum of dO E-states
3156	SssO	Sum of ssO E-states
3157	SaaO	Sum of aaO E-states
3158	SsPH2	Sum of sPH2 E-states
3159	SssPH	Sum of ssPH E-states
3160	SsssP	Sum of sssP E-states
3161	SdsssP	Sum of dsssP E-states
3162	SddsP	Sum of ddsP E-states
3163	SsssssP	Sum of sssssP E-states
3164	SsSH	Sum of sSH E-states
3165	SdS	Sum of dS E-states
3166	SssS	Sum of ssS E-states
3167	SaaS	Sum of aaS E-states
3168	SdssS	Sum of dssS E-states
3169	SddssS	Sum of ddssS E-states
3170	SssssssS	Sum of ssssssS E-states
3171	SsF	Sum of sF E-states
3172	SsCl	Sum of sCl E-states
3173	SsBr	Sum of sBr E-states
3174	SsI	Sum of sI E-states
3175	SsLi	Sum of sLi E-states
3176	SssBe	Sum of ssBe E-states
3177	SssssBe-	Sum of ssssBe- E-states
3178	SsBH2	Sum of sBH2 E-states
3179	SssBH	Sum of ssBH E-states
3180	SsssB	Sum of sssB E-states
3181	SssssB-	Sum of ssssB- E-states
3182	SsGeH3	Sum of sGeH3 E-states
3183	SssGeH2	Sum of ssGeH2 E-states
3184	SsssGeH	Sum of sssGeH E-states
3185	SssssGe	Sum of ssssGe E-states
3186	SsAsH2	Sum of sAsH2 E-states
3187	SssAsH	Sum of ssAsH E-states
3188	SsssAs	Sum of sssAs E-states
3189	SsssssAs	Sum of sssssAs E-states
3190	SdsssAs	Sum of dsssAs E-states
3191	SddsAs	Sum of ddsAs E-states
3192	SsSeH	Sum of sSeH E-states
3193	SdSe	Sum of dSe E-states
3194	SssSe	Sum of ssSe E-states
3195	SaaSe	Sum of aaSe E-states
3196	SdssSe	Sum of dssSe E-states
3197	SssssssSe	Sum of ssssssSe E-states
3198	SddssSe	Sum of ddssSe E-states
3199	SsSnH3	Sum of sSnH3 E-states
3200	SssSnH2	Sum of ssSnH2 E-states
3201	SsssSnH	Sum of sssSnH E-states
3202	SssssSn	Sum of ssssSn E-states
3203	SsPbH3	Sum of sPbH3 E-states
3204	SssPbH2	Sum of ssPbH2 E-states
3205	SsssPbH	Sum of sssPbH E-states
3206	SssssPb	Sum of ssssPb E-states
3207	SsSiH3	Sum of sSiH3 E-states
3208	SssSiH2	Sum of ssSiH2 E-states
3209	SsssSiH	Sum of sssSiH E-states
3210	SssssSi	Sum of ssssSi E-states
3211	NsCH3	Number of atoms of type sCH3
3212	NdCH2	Number of atoms of type dCH2
3213	NssCH2	Number of atoms of type ssCH2
3214	NtCH	Number of atoms of type tCH
3215	NdsCH	Number of atoms of type dsCH
3216	NaaCH	Number of atoms of type aaCH
3217	NsssCH	Number of atoms of type sssCH
3218	NddC	Number of atoms of type ddC
3219	NtsC	Number of atoms of type tsC
3220	NdssC	Number of atoms of type dssC
3221	NaasC	Number of atoms of type aasC
3222	NaaaC	Number of atoms of type aaaC
3223	NssssC	Number of atoms of type ssssC
3224	NsNH2	Number of atoms of type sNH2
3225	NssNH	Number of atoms of type ssNH
3226	NdNH	Number of atoms of type dNH
3227	NsssN	Number of atoms of type sssN
3228	NdsN	Number of atoms of type dsN
3229	NaaN	Number of atoms of type aaN
3230	NtN	Number of atoms of type tN
3231	NsNH3+	Number of atoms of type sNH3+
3232	NssNH2+	Number of atoms of type ssNH2+
3233	NdNH2+	Number of atoms of type dNH2+
3234	NsssNH+	Number of atoms of type sssNH+
3235	NssssN+	Number of atoms of type ssssN+
3236	NddsN	Number of atoms of type ddsN
3237	NaadN	Number of atoms of type aadN
3238	NaasN	Number of atoms of type aasN
3239	NaaNH	Number of atoms of type aaNH
3240	NsOH	Number of atoms of type sOH
3241	NdO	Number of atoms of type dO
3242	NssO	Number of atoms of type ssO
3243	NaaO	Number of atoms of type aaO
3244	NsPH2	Number of atoms of type sPH2
3245	NssPH	Number of atoms of type ssPH
3246	NsssP	Number of atoms of type sssP
3247	NdsssP	Number of atoms of type dsssP
3248	NddsP	Number of atoms of type ddsP
3249	NsssssP	Number of atoms of type sssssP
3250	NsSH	Number of atoms of type sSH
3251	NdS	Number of atoms of type dS
3252	NssS	Number of atoms of type ssS
3253	NaaS	Number of atoms of type aaS
3254	NdssS	Number of atoms of type dssS
3255	NddssS	Number of atoms of type ddssS
3256	NssssssS	Number of atoms of type ssssssS
3257	NsF	Number of atoms of type sF
3258	NsCl	Number of atoms of type sCl
3259	NsBr	Number of atoms of type sBr
3260	NsI	Number of atoms of type sI
3261	NsLi	Number of atoms of type sLi
3262	NssBe	Number of atoms of type ssBe
3263	NssssBe-	Number of atoms of type ssssBe-
3264	NsBH2	Number of atoms of type sBH2
3265	NssBH	Number of atoms of type ssBH
3266	NsssB	Number of atoms of type sssB
3267	NssssB-	Number of atoms of type ssssB-
3268	NsGeH3	Number of atoms of type sGeH3
3269	NssGeH2	Number of atoms of type ssGeH2
3270	NsssGeH	Number of atoms of type sssGeH
3271	NssssGe	Number of atoms of type ssssGe
3272	NsAsH2	Number of atoms of type sAsH2
3273	NssAsH	Number of atoms of type ssAsH
3274	NsssAs	Number of atoms of type sssAs
3275	NsssssAs	Number of atoms of type sssssAs
3276	NdsssAs	Number of atoms of type dsssAs
3277	NddsAs	Number of atoms of type ddsAs
3278	NsSeH	Number of atoms of type sSeH
3279	NdSe	Number of atoms of type dSe
3280	NssSe	Number of atoms of type ssSe
3281	NaaSe	Number of atoms of type aaSe
3282	NdssSe	Number of atoms of type dssSe
3283	NssssssSe	Number of atoms of type ssssssSe
3284	NddssSe	Number of atoms of type ddssSe
3285	NsSnH3	Number of atoms of type sSnH3
3286	NssSnH2	Number of atoms of type ssSnH2
3287	NsssSnH	Number of atoms of type sssSnH
3288	NssssSn	Number of atoms of type ssssSn
3289	NsPbH3	Number of atoms of type sPbH3
3290	NssPbH2	Number of atoms of type ssPbH2
3291	NsssPbH	Number of atoms of type sssPbH
3292	NssssPb	Number of atoms of type ssssPb
3293	NsSiH3	Number of atoms of type sSiH3
3294	NssSiH2	Number of atoms of type ssSiH2
3295	NsssSiH	Number of atoms of type sssSiH
3296	NssssSi	Number of atoms of type ssssSi
3297	minsCH3	Mimimum sCH3
3298	mindCH2	Mimimum dCH2
3299	minssCH2	Mimimum ssCH2
3300	mintCH	Mimimum tCH
3301	mindsCH	Mimimum dsCH
3302	minaaCH	Mimimum aaCH
3303	minsssCH	Mimimum sssCH
3304	minddC	Mimimum ddC
3305	mintsC	Mimimum tsC
3306	mindssC	Mimimum dssC
3307	minaasC	Mimimum aasC
3308	minaaaC	Mimimum aaaC
3309	minssssC	Mimimum ssssC
3310	minsNH2	Mimimum sNH2
3311	minssNH	Mimimum ssNH
3312	mindNH	Mimimum dNH
3313	minsssN	Mimimum sssN
3314	mindsN	Mimimum dsN
3315	minaaN	Mimimum aaN
3316	mintN	Mimimum tN
3317	minsNH3+	Mimimum sNH3+
3318	minssNH2+	Mimimum ssNH2+
3319	mindNH2+	Mimimum dNH2+
3320	minsssNH+	Mimimum sssNH+
3321	minssssN+	Mimimum ssssN+
3322	minddsN	Mimimum ddsN
3323	minaadN	Mimimum aadN
3324	minaasN	Mimimum aasN
3325	minaaNH	Mimimum aaNH
3326	minsOH	Mimimum sOH
3327	mindO	Mimimum dO
3328	minssO	Mimimum ssO
3329	minaaO	Mimimum aaO
3330	minsPH2	Mimimum sPH2
3331	minssPH	Mimimum ssPH
3332	minsssP	Mimimum sssP
3333	mindsssP	Mimimum dsssP
3334	minddsP	Mimimum ddsP
3335	minsssssP	Mimimum sssssP
3336	minsSH	Mimimum sSH
3337	mindS	Mimimum dS
3338	minssS	Mimimum ssS
3339	minaaS	Mimimum aaS
3340	mindssS	Mimimum dssS
3341	minddssS	Mimimum ddssS
3342	minssssssS	Mimimum ssssssS
3343	minsF	Mimimum sF
3344	minsCl	Mimimum sCl
3345	minsBr	Mimimum sBr
3346	minsI	Mimimum sI
3347	minsLi	Mimimum sLi
3348	minssBe	Mimimum ssBe
3349	minssssBe-	Mimimum ssssBe-
3350	minsBH2	Mimimum sBH2
3351	minssBH	Mimimum ssBH
3352	minsssB	Mimimum sssB
3353	minssssB-	Mimimum ssssB-
3354	minsGeH3	Mimimum sGeH3
3355	minssGeH2	Mimimum ssGeH2
3356	minsssGeH	Mimimum sssGeH
3357	minssssGe	Mimimum ssssGe
3358	minsAsH2	Mimimum sAsH2
3359	minssAsH	Mimimum ssAsH
3360	minsssAs	Mimimum sssAs
3361	minsssssAs	Mimimum sssssAs
3362	mindsssAs	Mimimum dsssAs
3363	minddsAs	Mimimum ddsAs
3364	minsSeH	Mimimum sSeH
3365	mindSe	Mimimum dSe
3366	minssSe	Mimimum ssSe
3367	minaaSe	Mimimum aaSe
3368	mindssSe	Mimimum dssSe
3369	minssssssSe	Mimimum ssssssSe
3370	minddssSe	Mimimum ddssSe
3371	minsSnH3	Mimimum sSnH3
3372	minssSnH2	Mimimum ssSnH2
3373	minsssSnH	Mimimum sssSnH
3374	minssssSn	Mimimum ssssSn
3375	minsPbH3	Mimimum sPbH3
3376	minssPbH2	Mimimum ssPbH2
3377	minsssPbH	Mimimum sssPbH
3378	minssssPb	Mimimum ssssPb
3379	minsSiH3	Mimimum sSiH3
3380	minssSiH2	Mimimum ssSiH2
3381	minsssSiH	Mimimum sssSiH
3382	minssssSi	Mimimum ssssSi
3383	gmin	Mimimum atom E-state value in a molecule
3384	MaxsCH3	Maximum sCH3
3385	MaxdCH2	Maximum dCH2
3386	MaxssCH2	Maximum ssCH2
3387	MaxtCH	Maximum tCH
3388	MaxdsCH	Maximum dsCH
3389	MaxaaCH	Maximum aaCH
3390	MaxsssCH	Maximum sssCH
3391	MaxddC	Maximum ddC
3392	MaxtsC	Maximum tsC
3393	MaxdssC	Maximum dssC
3394	MaxaasC	Maximum aasC
3395	MaxaaaC	Maximum aaaC
3396	MaxssssC	Maximum ssssC
3397	MaxsNH2	Maximum sNH2
3398	MaxssNH	Maximum ssNH
3399	MaxdNH	Maximum dNH
3400	MaxsssN	Maximum sssN
3401	MaxdsN	Maximum dsN
3402	MaxaaN	Maximum aaN
3403	MaxtN	Maximum tN
3404	MaxsNH3+	Maximum sNH3+
3405	MaxssNH2+	Maximum ssNH2+
3406	MaxdNH2+	Maximum dNH2+
3407	MaxsssNH+	Maximum sssNH+
3408	MaxssssN+	Maximum ssssN+
3409	MaxddsN	Maximum ddsN
3410	MaxaadN	Maximum aadN
3411	MaxaasN	Maximum aasN
3412	MaxaaNH	Maximum aaNH
3413	MaxsOH	Maximum sOH
3414	MaxdO	Maximum dO
3415	MaxssO	Maximum ssO
3416	MaxaaO	Maximum aaO
3417	MaxsPH2	Maximum sPH2
3418	MaxssPH	Maximum ssPH
3419	MaxsssP	Maximum sssP
3420	MaxdsssP	Maximum dsssP
3421	MaxddsP	Maximum ddsP
3422	MaxsssssP	Maximum sssssP
3423	MaxsSH	Maximum sSH
3424	MaxdS	Maximum dS
3425	MaxssS	Maximum ssS
3426	MaxaaS	Maximum aaS
3427	MaxdssS	Maximum dssS
3428	MaxddssS	Maximum ddssS
3429	MaxssssssS	Maximum ssssssS
3430	MaxsF	Maximum sF
3431	MaxsCl	Maximum sCl
3432	MaxsBr	Maximum sBr
3433	MaxsI	Maximum sI
3434	MaxsLi	Maximum sLi
3435	MaxssBe	Maximum ssBe
3436	MaxssssBe-	Maximum ssssBe-
3437	MaxsBH2	Maximum sBH2
3438	MaxssBH	Maximum ssBH
3439	MaxsssB	Maximum sssB
3440	MaxssssB-	Maximum ssssB-
3441	MaxsGeH3	Maximum sGeH3
3442	MaxssGeH2	Maximum ssGeH2
3443	MaxsssGeH	Maximum sssGeH
3444	MaxssssGe	Maximum ssssGe
3445	MaxsAsH2	Maximum sAsH2
3446	MaxssAsH	Maximum ssAsH
3447	MaxsssAs	Maximum sssAs
3448	MaxsssssAs	Maximum sssssAs
3449	MaxdsssAs	Maximum dsssAs
3450	MaxddsAs	Maximum ddsAs
3451	MaxsSeH	Maximum sSeH
3452	MaxdSe	Maximum dSe
3453	MaxssSe	Maximum ssSe
3454	MaxaaSe	Maximum aaSe
3455	MaxdssSe	Maximum dssSe
3456	MaxssssssSe	Maximum ssssssSe
3457	MaxddssSe	Maximum ddssSe
3458	MaxsSnH3	Maximum sSnH3
3459	MaxssSnH2	Maximum ssSnH2
3460	MaxsssSnH	Maximum sssSnH
3461	MaxssssSn	Maximum ssssSn
3462	MaxsPbH3	Maximum sPbH3
3463	MaxssPbH2	Maximum ssPbH2
3464	MaxsssPbH	Maximum sssPbH
3465	MaxssssPb	Maximum ssssPb
3466	MaxsSiH3	Maximum sSiH3
3467	MaxssSiH2	Maximum ssSiH2
3468	MaxsssSiH	Maximum sssSiH
3469	MaxssssSi	Maximum ssssSi
3470	gmax	Maximum atom E-state value in a molecule

24. Pharmacophore descriptors

No.	Name	Description
3471	CATS2D_00_DD	CATS2D Donor-Donor at lag 00 (number of H bond donor atoms)
3472	CATS2D_01_DD	CATS2D Donor-Donor at lag 01
3473	CATS2D_02_DD	CATS2D Donor-Donor at lag 02
3474	CATS2D_03_DD	CATS2D Donor-Donor at lag 03
3475	CATS2D_04_DD	CATS2D Donor-Donor at lag 04
3476	CATS2D_05_DD	CATS2D Donor-Donor at lag 05
3477	CATS2D_06_DD	CATS2D Donor-Donor at lag 06
3478	CATS2D_07_DD	CATS2D Donor-Donor at lag 07
3479	CATS2D_08_DD	CATS2D Donor-Donor at lag 08
3480	CATS2D_09_DD	CATS2D Donor-Donor at lag 09
3481	CATS2D_00_DA	CATS2D Donor-Acceptor at lag 00 (number of donor-acceptor atoms)
3482	CATS2D_01_DA	CATS2D Donor-Acceptor at lag 01
3483	CATS2D_02_DA	CATS2D Donor-Acceptor at lag 02
3484	CATS2D_03_DA	CATS2D Donor-Acceptor at lag 03
3485	CATS2D_04_DA	CATS2D Donor-Acceptor at lag 04
3486	CATS2D_05_DA	CATS2D Donor-Acceptor at lag 05
3487	CATS2D_06_DA	CATS2D Donor-Acceptor at lag 06
3488	CATS2D_07_DA	CATS2D Donor-Acceptor at lag 07
3489	CATS2D_08_DA	CATS2D Donor-Acceptor at lag 08
3490	CATS2D_09_DA	CATS2D Donor-Acceptor at lag 09
3491	CATS2D_00_DP	CATS2D Donor-Positive at lag 00 (number of donor-positive atoms)
3492	CATS2D_01_DP	CATS2D Donor-Positive at lag 01
3493	CATS2D_02_DP	CATS2D Donor-Positive at lag 02
3494	CATS2D_03_DP	CATS2D Donor-Positive at lag 03
3495	CATS2D_04_DP	CATS2D Donor-Positive at lag 04
3496	CATS2D_05_DP	CATS2D Donor-Positive at lag 05
3497	CATS2D_06_DP	CATS2D Donor-Positive at lag 06
3498	CATS2D_07_DP	CATS2D Donor-Positive at lag 07
3499	CATS2D_08_DP	CATS2D Donor-Positive at lag 08
3500	CATS2D_09_DP	CATS2D Donor-Positive at lag 09
3501	CATS2D_00_DN	CATS2D Donor-Negative at lag 00 (number of donor-negative atoms)
3502	CATS2D_01_DN	CATS2D Donor-Negative at lag 01
3503	CATS2D_02_DN	CATS2D Donor-Negative at lag 02
3504	CATS2D_03_DN	CATS2D Donor-Negative at lag 03
3505	CATS2D_04_DN	CATS2D Donor-Negative at lag 04
3506	CATS2D_05_DN	CATS2D Donor-Negative at lag 05
3507	CATS2D_06_DN	CATS2D Donor-Negative at lag 06
3508	CATS2D_07_DN	CATS2D Donor-Negative at lag 07
3509	CATS2D_08_DN	CATS2D Donor-Negative at lag 08
3510	CATS2D_09_DN	CATS2D Donor-Negative at lag 09
3511	CATS2D_00_DL	CATS2D Donor-Lipophilic at lag 00 (number of donor-lipohilic atoms)
3512	CATS2D_01_DL	CATS2D Donor-Lipophilic at lag 01
3513	CATS2D_02_DL	CATS2D Donor-Lipophilic at lag 02
3514	CATS2D_03_DL	CATS2D Donor-Lipophilic at lag 03
3515	CATS2D_04_DL	CATS2D Donor-Lipophilic at lag 04
3516	CATS2D_05_DL	CATS2D Donor-Lipophilic at lag 05
3517	CATS2D_06_DL	CATS2D Donor-Lipophilic at lag 06
3518	CATS2D_07_DL	CATS2D Donor-Lipophilic at lag 07
3519	CATS2D_08_DL	CATS2D Donor-Lipophilic at lag 08
3520	CATS2D_09_DL	CATS2D Donor-Lipophilic at lag 09
3521	CATS2D_00_AA	CATS2D Acceptor-Acceptor at lag 00 (number of H bond acceptor atom)
3522	CATS2D_01_AA	CATS2D Acceptor-Acceptor at lag 01
3523	CATS2D_02_AA	CATS2D Acceptor-Acceptor at lag 02
3524	CATS2D_03_AA	CATS2D Acceptor-Acceptor at lag 03
3525	CATS2D_04_AA	CATS2D Acceptor-Acceptor at lag 04
3526	CATS2D_05_AA	CATS2D Acceptor-Acceptor at lag 05
3527	CATS2D_06_AA	CATS2D Acceptor-Acceptor at lag 06
3528	CATS2D_07_AA	CATS2D Acceptor-Acceptor at lag 07
3529	CATS2D_08_AA	CATS2D Acceptor-Acceptor at lag 08
3530	CATS2D_09_AA	CATS2D Acceptor-Acceptor at lag 09
3531	CATS2D_00_AP	CATS2D Acceptor-Positive at lag 00 (number of acceptor-positive atoms)
3532	CATS2D_01_AP	CATS2D Acceptor-Positive at lag 01
3533	CATS2D_02_AP	CATS2D Acceptor-Positive at lag 02
3534	CATS2D_03_AP	CATS2D Acceptor-Positive at lag 03
3535	CATS2D_04_AP	CATS2D Acceptor-Positive at lag 04
3536	CATS2D_05_AP	CATS2D Acceptor-Positive at lag 05
3537	CATS2D_06_AP	CATS2D Acceptor-Positive at lag 06
3538	CATS2D_07_AP	CATS2D Acceptor-Positive at lag 07
3539	CATS2D_08_AP	CATS2D Acceptor-Positive at lag 08
3540	CATS2D_09_AP	CATS2D Acceptor-Positive at lag 09
3541	CATS2D_00_AN	CATS2D Acceptor-Negative at lag 00 (number of acceptor-negative atoms)
3542	CATS2D_01_AN	CATS2D Acceptor-Negative at lag 01
3543	CATS2D_02_AN	CATS2D Acceptor-Negative at lag 02
3544	CATS2D_03_AN	CATS2D Acceptor-Negative at lag 03
3545	CATS2D_04_AN	CATS2D Acceptor-Negative at lag 04
3546	CATS2D_05_AN	CATS2D Acceptor-Negative at lag 05
3547	CATS2D_06_AN	CATS2D Acceptor-Negative at lag 06
3548	CATS2D_07_AN	CATS2D Acceptor-Negative at lag 07
3549	CATS2D_08_AN	CATS2D Acceptor-Negative at lag 08
3550	CATS2D_09_AN	CATS2D Acceptor-Negative at lag 09
3551	CATS2D_00_AL	CATS2D Acceptor-Lipophilic at lag 00 (number of acceptor-lipophilic atoms)
3552	CATS2D_01_AL	CATS2D Acceptor-Lipophilic at lag 01
3553	CATS2D_02_AL	CATS2D Acceptor-Lipophilic at lag 02
3554	CATS2D_03_AL	CATS2D Acceptor-Lipophilic at lag 03
3555	CATS2D_04_AL	CATS2D Acceptor-Lipophilic at lag 04
3556	CATS2D_05_AL	CATS2D Acceptor-Lipophilic at lag 05
3557	CATS2D_06_AL	CATS2D Acceptor-Lipophilic at lag 06
3558	CATS2D_07_AL	CATS2D Acceptor-Lipophilic at lag 07
3559	CATS2D_08_AL	CATS2D Acceptor-Lipophilic at lag 08
3560	CATS2D_09_AL	CATS2D Acceptor-Lipophilic at lag 09
3561	CATS2D_00_PP	CATS2D Positive-Positive at lag 00 (number of positive atoms)
3562	CATS2D_01_PP	CATS2D Positive-Positive at lag 01
3563	CATS2D_02_PP	CATS2D Positive-Positive at lag 02
3564	CATS2D_03_PP	CATS2D Positive-Positive at lag 03
3565	CATS2D_04_PP	CATS2D Positive-Positive at lag 04
3566	CATS2D_05_PP	CATS2D Positive-Positive at lag 05
3567	CATS2D_06_PP	CATS2D Positive-Positive at lag 06
3568	CATS2D_07_PP	CATS2D Positive-Positive at lag 07
3569	CATS2D_08_PP	CATS2D Positive-Positive at lag 08
3570	CATS2D_09_PP	CATS2D Positive-Positive at lag 09
3571	CATS2D_00_PN	CATS2D Positive-Negative at lag 00 (number of positive-negative atoms)
3572	CATS2D_01_PN	CATS2D Positive-Negative at lag 01
3573	CATS2D_02_PN	CATS2D Positive-Negative at lag 02
3574	CATS2D_03_PN	CATS2D Positive-Negative at lag 03
3575	CATS2D_04_PN	CATS2D Positive-Negative at lag 04
3576	CATS2D_05_PN	CATS2D Positive-Negative at lag 05
3577	CATS2D_06_PN	CATS2D Positive-Negative at lag 06
3578	CATS2D_07_PN	CATS2D Positive-Negative at lag 07
3579	CATS2D_08_PN	CATS2D Positive-Negative at lag 08
3580	CATS2D_09_PN	CATS2D Positive-Negative at lag 09
3581	CATS2D_00_PL	CATS2D Positive-Lipophilic at lag 00 (number of positive-lipophilic atoms)
3582	CATS2D_01_PL	CATS2D Positive-Lipophilic at lag 01
3583	CATS2D_02_PL	CATS2D Positive-Lipophilic at lag 02
3584	CATS2D_03_PL	CATS2D Positive-Lipophilic at lag 03
3585	CATS2D_04_PL	CATS2D Positive-Lipophilic at lag 04
3586	CATS2D_05_PL	CATS2D Positive-Lipophilic at lag 05
3587	CATS2D_06_PL	CATS2D Positive-Lipophilic at lag 06
3588	CATS2D_07_PL	CATS2D Positive-Lipophilic at lag 07
3589	CATS2D_08_PL	CATS2D Positive-Lipophilic at lag 08
3590	CATS2D_09_PL	CATS2D Positive-Lipophilic at lag 09
3591	CATS2D_00_NN	CATS2D Negative-Negative at lag 00 (number of negative atoms)
3592	CATS2D_01_NN	CATS2D Negative-Negative at lag 01
3593	CATS2D_02_NN	CATS2D Negative-Negative at lag 02
3594	CATS2D_03_NN	CATS2D Negative-Negative at lag 03
3595	CATS2D_04_NN	CATS2D Negative-Negative at lag 04
3596	CATS2D_05_NN	CATS2D Negative-Negative at lag 05
3597	CATS2D_06_NN	CATS2D Negative-Negative at lag 06
3598	CATS2D_07_NN	CATS2D Negative-Negative at lag 07
3599	CATS2D_08_NN	CATS2D Negative-Negative at lag 08
3600	CATS2D_09_NN	CATS2D Negative-Negative at lag 09
3601	CATS2D_00_NL	CATS2D Negative-Lipophilic at lag 00 (number of negative-lipophilic atoms)
3602	CATS2D_01_NL	CATS2D Negative-Lipophilic at lag 01
3603	CATS2D_02_NL	CATS2D Negative-Lipophilic at lag 02
3604	CATS2D_03_NL	CATS2D Negative-Lipophilic at lag 03
3605	CATS2D_04_NL	CATS2D Negative-Lipophilic at lag 04
3606	CATS2D_05_NL	CATS2D Negative-Lipophilic at lag 05
3607	CATS2D_06_NL	CATS2D Negative-Lipophilic at lag 06
3608	CATS2D_07_NL	CATS2D Negative-Lipophilic at lag 07
3609	CATS2D_08_NL	CATS2D Negative-Lipophilic at lag 08
3610	CATS2D_09_NL	CATS2D Negative-Lipophilic at lag 09
3611	CATS2D_00_LL	CATS2D Lipophilic-Lipophilic at lag 00 (number of lipohilic atoms)
3612	CATS2D_01_LL	CATS2D Lipophilic-Lipophilic at lag 01
3613	CATS2D_02_LL	CATS2D Lipophilic-Lipophilic at lag 02
3614	CATS2D_03_LL	CATS2D Lipophilic-Lipophilic at lag 03
3615	CATS2D_04_LL	CATS2D Lipophilic-Lipophilic at lag 04
3616	CATS2D_05_LL	CATS2D Lipophilic-Lipophilic at lag 05
3617	CATS2D_06_LL	CATS2D Lipophilic-Lipophilic at lag 06
3618	CATS2D_07_LL	CATS2D Lipophilic-Lipophilic at lag 07
3619	CATS2D_08_LL	CATS2D Lipophilic-Lipophilic at lag 08
3620	CATS2D_09_LL	CATS2D Lipophilic-Lipophilic at lag 09
3621	SHED_DD	SHED Donor-Donor
3622	SHED_DA	SHED Donor-Acceptor
3623	SHED_DP	SHED Donor-Positive
3624	SHED_DN	SHED Donor-Negative
3625	SHED_DL	SHED Donor-Lipophilic
3626	SHED_AA	SHED Acceptor-Acceptor
3627	SHED_AP	SHED Acceptor-Positive
3628	SHED_AN	SHED Acceptor-Negative
3629	SHED_AL	SHED Acceptor-Lipophilic
3630	SHED_PP	SHED Positive-Positive
3631	SHED_PN	SHED Positive-Negative
3632	SHED_PL	SHED Positive-Lipophilic
3633	SHED_NN	SHED Negative-Negative
3634	SHED_NL	SHED Negative-Lipophilic
3635	SHED_LL	SHED Lipophilic-Lipophilic

25. 2D Atom Pairs

No.	Name	Description
3636	T(N..N)	sum of topological distances between N..N
3637	T(N..O)	sum of topological distances between N..O
3638	T(N..S)	sum of topological distances between N..S
3639	T(N..P)	sum of topological distances between N..P
3640	T(N..F)	sum of topological distances between N..F
3641	T(N..Cl)	sum of topological distances between N..Cl
3642	T(N..Br)	sum of topological distances between N..Br
3643	T(N..I)	sum of topological distances between N..I
3644	T(O..O)	sum of topological distances between O..O
3645	T(O..S)	sum of topological distances between O..S
3646	T(O..P)	sum of topological distances between O..P
3647	T(O..F)	sum of topological distances between O..F
3648	T(O..Cl)	sum of topological distances between O..Cl
3649	T(O..Br)	sum of topological distances between O..Br
3650	T(O..I)	sum of topological distances between O..I
3651	T(S..S)	sum of topological distances between S..S
3652	T(S..P)	sum of topological distances between S..P
3653	T(S..F)	sum of topological distances between S..F
3654	T(S..Cl)	sum of topological distances between S..Cl
3655	T(S..Br)	sum of topological distances between S..Br
3656	T(S..I)	sum of topological distances between S..I
3657	T(P..P)	sum of topological distances between P..P
3658	T(P..F)	sum of topological distances between P..F
3659	T(P..Cl)	sum of topological distances between P..Cl
3660	T(P..Br)	sum of topological distances between P..Br
3661	T(P..I)	sum of topological distances between P..I
3662	T(F..F)	sum of topological distances between F..F
3663	T(F..Cl)	sum of topological distances between F..Cl
3664	T(F..Br)	sum of topological distances between F..Br
3665	T(F..I)	sum of topological distances between F..I
3666	T(Cl..Cl)	sum of topological distances between Cl..Cl
3667	T(Cl..Br)	sum of topological distances between Cl..Br
3668	T(Cl..I)	sum of topological distances between Cl..I
3669	T(Br..Br)	sum of topological distances between Br..Br
3670	T(Br..I)	sum of topological distances between Br..I
3671	T(I..I)	sum of topological distances between I..I
3672	B01[C-C]	Presence/absence of C – C at topological distance 1
3673	B01[C-N]	Presence/absence of C – N at topological distance 1
3674	B01[C-O]	Presence/absence of C – O at topological distance 1
3675	B01[C-S]	Presence/absence of C – S at topological distance 1
3676	B01[C-P]	Presence/absence of C – P at topological distance 1
3677	B01[C-F]	Presence/absence of C – F at topological distance 1
3678	B01[C-Cl]	Presence/absence of C – Cl at topological distance 1
3679	B01[C-Br]	Presence/absence of C – Br at topological distance 1
3680	B01[C-I]	Presence/absence of C – I at topological distance 1
3681	B01[C-B]	Presence/absence of C – B at topological distance 1
3682	B01[C-Si]	Presence/absence of C – Si at topological distance 1
3683	B01[C-X]	Presence/absence of C – X at topological distance 1
3684	B01[N-N]	Presence/absence of N – N at topological distance 1
3685	B01[N-O]	Presence/absence of N – O at topological distance 1
3686	B01[N-S]	Presence/absence of N – S at topological distance 1
3687	B01[N-P]	Presence/absence of N – P at topological distance 1
3688	B01[N-F]	Presence/absence of N – F at topological distance 1
3689	B01[N-Cl]	Presence/absence of N – Cl at topological distance 1
3690	B01[N-Br]	Presence/absence of N – Br at topological distance 1
3691	B01[N-I]	Presence/absence of N – I at topological distance 1
3692	B01[N-B]	Presence/absence of N – B at topological distance 1
3693	B01[N-Si]	Presence/absence of N – Si at topological distance 1
3694	B01[N-X]	Presence/absence of N – X at topological distance 1
3695	B01[O-O]	Presence/absence of O – O at topological distance 1
3696	B01[O-S]	Presence/absence of O – S at topological distance 1
3697	B01[O-P]	Presence/absence of O – P at topological distance 1
3698	B01[O-F]	Presence/absence of O – F at topological distance 1
3699	B01[O-Cl]	Presence/absence of O – Cl at topological distance 1
3700	B01[O-Br]	Presence/absence of O – Br at topological distance 1
3701	B01[O-I]	Presence/absence of O – I at topological distance 1
3702	B01[O-B]	Presence/absence of O – B at topological distance 1
3703	B01[O-Si]	Presence/absence of O – Si at topological distance 1
3704	B01[O-X]	Presence/absence of O – X at topological distance 1
3705	B01[S-S]	Presence/absence of S – S at topological distance 1
3706	B01[S-P]	Presence/absence of S – P at topological distance 1
3707	B01[S-F]	Presence/absence of S – F at topological distance 1
3708	B01[S-Cl]	Presence/absence of S – Cl at topological distance 1
3709	B01[S-Br]	Presence/absence of S – Br at topological distance 1
3710	B01[S-I]	Presence/absence of S – I at topological distance 1
3711	B01[S-B]	Presence/absence of S – B at topological distance 1
3712	B01[S-Si]	Presence/absence of S – Si at topological distance 1
3713	B01[S-X]	Presence/absence of S – X at topological distance 1
3714	B01[P-P]	Presence/absence of P – P at topological distance 1
3715	B01[P-F]	Presence/absence of P – F at topological distance 1
3716	B01[P-Cl]	Presence/absence of P – Cl at topological distance 1
3717	B01[P-Br]	Presence/absence of P – Br at topological distance 1
3718	B01[P-I]	Presence/absence of P – I at topological distance 1
3719	B01[P-B]	Presence/absence of P – B at topological distance 1
3720	B01[P-Si]	Presence/absence of P – Si at topological distance 1
3721	B01[P-X]	Presence/absence of P – X at topological distance 1
3722	B01[F-F]	Presence/absence of F – F at topological distance 1
3723	B01[F-Cl]	Presence/absence of F – Cl at topological distance 1
3724	B01[F-Br]	Presence/absence of F – Br at topological distance 1
3725	B01[F-I]	Presence/absence of F – I at topological distance 1
3726	B01[F-B]	Presence/absence of F – B at topological distance 1
3727	B01[F-Si]	Presence/absence of F – Si at topological distance 1
3728	B01[F-X]	Presence/absence of F – X at topological distance 1
3729	B01[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 1
3730	B01[Cl-Br]	Presence/absence of Cl – Br at topological distance 1
3731	B01[Cl-I]	Presence/absence of Cl – I at topological distance 1
3732	B01[Cl-B]	Presence/absence of Cl – B at topological distance 1
3733	B01[Cl-Si]	Presence/absence of Cl – Si at topological distance 1
3734	B01[Cl-X]	Presence/absence of Cl – X at topological distance 1
3735	B01[Br-Br]	Presence/absence of Br – Br at topological distance 1
3736	B01[Br-I]	Presence/absence of Br – I at topological distance 1
3737	B01[Br-B]	Presence/absence of Br – B at topological distance 1
3738	B01[Br-Si]	Presence/absence of Br – Si at topological distance 1
3739	B01[Br-X]	Presence/absence of Br – X at topological distance 1
3740	B01[I-I]	Presence/absence of I – I at topological distance 1
3741	B01[I-B]	Presence/absence of I – B at topological distance 1
3742	B01[I-Si]	Presence/absence of I – Si at topological distance 1
3743	B01[I-X]	Presence/absence of I – X at topological distance 1
3744	B01[B-B]	Presence/absence of B – B at topological distance 1
3745	B01[B-Si]	Presence/absence of B – Si at topological distance 1
3746	B01[B-X]	Presence/absence of B – X at topological distance 1
3747	B01[Si-Si]	Presence/absence of Si – Si at topological distance 1
3748	B01[Si-X]	Presence/absence of Si – X at topological distance 1
3749	B01[X-X]	Presence/absence of X – X at topological distance 1
3750	B02[C-C]	Presence/absence of C – C at topological distance 2
3751	B02[C-N]	Presence/absence of C – N at topological distance 2
3752	B02[C-O]	Presence/absence of C – O at topological distance 2
3753	B02[C-S]	Presence/absence of C – S at topological distance 2
3754	B02[C-P]	Presence/absence of C – P at topological distance 2
3755	B02[C-F]	Presence/absence of C – F at topological distance 2
3756	B02[C-Cl]	Presence/absence of C – Cl at topological distance 2
3757	B02[C-Br]	Presence/absence of C – Br at topological distance 2
3758	B02[C-I]	Presence/absence of C – I at topological distance 2
3759	B02[C-B]	Presence/absence of C – B at topological distance 2
3760	B02[C-Si]	Presence/absence of C – Si at topological distance 2
3761	B02[C-X]	Presence/absence of C – X at topological distance 2
3762	B02[N-N]	Presence/absence of N – N at topological distance 2
3763	B02[N-O]	Presence/absence of N – O at topological distance 2
3764	B02[N-S]	Presence/absence of N – S at topological distance 2
3765	B02[N-P]	Presence/absence of N – P at topological distance 2
3766	B02[N-F]	Presence/absence of N – F at topological distance 2
3767	B02[N-Cl]	Presence/absence of N – Cl at topological distance 2
3768	B02[N-Br]	Presence/absence of N – Br at topological distance 2
3769	B02[N-I]	Presence/absence of N – I at topological distance 2
3770	B02[N-B]	Presence/absence of N – B at topological distance 2
3771	B02[N-Si]	Presence/absence of N – Si at topological distance 2
3772	B02[N-X]	Presence/absence of N – X at topological distance 2
3773	B02[O-O]	Presence/absence of O – O at topological distance 2
3774	B02[O-S]	Presence/absence of O – S at topological distance 2
3775	B02[O-P]	Presence/absence of O – P at topological distance 2
3776	B02[O-F]	Presence/absence of O – F at topological distance 2
3777	B02[O-Cl]	Presence/absence of O – Cl at topological distance 2
3778	B02[O-Br]	Presence/absence of O – Br at topological distance 2
3779	B02[O-I]	Presence/absence of O – I at topological distance 2
3780	B02[O-B]	Presence/absence of O – B at topological distance 2
3781	B02[O-Si]	Presence/absence of O – Si at topological distance 2
3782	B02[O-X]	Presence/absence of O – X at topological distance 2
3783	B02[S-S]	Presence/absence of S – S at topological distance 2
3784	B02[S-P]	Presence/absence of S – P at topological distance 2
3785	B02[S-F]	Presence/absence of S – F at topological distance 2
3786	B02[S-Cl]	Presence/absence of S – Cl at topological distance 2
3787	B02[S-Br]	Presence/absence of S – Br at topological distance 2
3788	B02[S-I]	Presence/absence of S – I at topological distance 2
3789	B02[S-B]	Presence/absence of S – B at topological distance 2
3790	B02[S-Si]	Presence/absence of S – Si at topological distance 2
3791	B02[S-X]	Presence/absence of S – X at topological distance 2
3792	B02[P-P]	Presence/absence of P – P at topological distance 2
3793	B02[P-F]	Presence/absence of P – F at topological distance 2
3794	B02[P-Cl]	Presence/absence of P – Cl at topological distance 2
3795	B02[P-Br]	Presence/absence of P – Br at topological distance 2
3796	B02[P-I]	Presence/absence of P – I at topological distance 2
3797	B02[P-B]	Presence/absence of P – B at topological distance 2
3798	B02[P-Si]	Presence/absence of P – Si at topological distance 2
3799	B02[P-X]	Presence/absence of P – X at topological distance 2
3800	B02[F-F]	Presence/absence of F – F at topological distance 2
3801	B02[F-Cl]	Presence/absence of F – Cl at topological distance 2
3802	B02[F-Br]	Presence/absence of F – Br at topological distance 2
3803	B02[F-I]	Presence/absence of F – I at topological distance 2
3804	B02[F-B]	Presence/absence of F – B at topological distance 2
3805	B02[F-Si]	Presence/absence of F – Si at topological distance 2
3806	B02[F-X]	Presence/absence of F – X at topological distance 2
3807	B02[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 2
3808	B02[Cl-Br]	Presence/absence of Cl – Br at topological distance 2
3809	B02[Cl-I]	Presence/absence of Cl – I at topological distance 2
3810	B02[Cl-B]	Presence/absence of Cl – B at topological distance 2
3811	B02[Cl-Si]	Presence/absence of Cl – Si at topological distance 2
3812	B02[Cl-X]	Presence/absence of Cl – X at topological distance 2
3813	B02[Br-Br]	Presence/absence of Br – Br at topological distance 2
3814	B02[Br-I]	Presence/absence of Br – I at topological distance 2
3815	B02[Br-B]	Presence/absence of Br – B at topological distance 2
3816	B02[Br-Si]	Presence/absence of Br – Si at topological distance 2
3817	B02[Br-X]	Presence/absence of Br – X at topological distance 2
3818	B02[I-I]	Presence/absence of I – I at topological distance 2
3819	B02[I-B]	Presence/absence of I – B at topological distance 2
3820	B02[I-Si]	Presence/absence of I – Si at topological distance 2
3821	B02[I-X]	Presence/absence of I – X at topological distance 2
3822	B02[B-B]	Presence/absence of B – B at topological distance 2
3823	B02[B-Si]	Presence/absence of B – Si at topological distance 2
3824	B02[B-X]	Presence/absence of B – X at topological distance 2
3825	B02[Si-Si]	Presence/absence of Si – Si at topological distance 2
3826	B02[Si-X]	Presence/absence of Si – X at topological distance 2
3827	B02[X-X]	Presence/absence of X – X at topological distance 2
3828	B03[C-C]	Presence/absence of C – C at topological distance 3
3829	B03[C-N]	Presence/absence of C – N at topological distance 3
3830	B03[C-O]	Presence/absence of C – O at topological distance 3
3831	B03[C-S]	Presence/absence of C – S at topological distance 3
3832	B03[C-P]	Presence/absence of C – P at topological distance 3
3833	B03[C-F]	Presence/absence of C – F at topological distance 3
3834	B03[C-Cl]	Presence/absence of C – Cl at topological distance 3
3835	B03[C-Br]	Presence/absence of C – Br at topological distance 3
3836	B03[C-I]	Presence/absence of C – I at topological distance 3
3837	B03[C-B]	Presence/absence of C – B at topological distance 3
3838	B03[C-Si]	Presence/absence of C – Si at topological distance 3
3839	B03[C-X]	Presence/absence of C – X at topological distance 3
3840	B03[N-N]	Presence/absence of N – N at topological distance 3
3841	B03[N-O]	Presence/absence of N – O at topological distance 3
3842	B03[N-S]	Presence/absence of N – S at topological distance 3
3843	B03[N-P]	Presence/absence of N – P at topological distance 3
3844	B03[N-F]	Presence/absence of N – F at topological distance 3
3845	B03[N-Cl]	Presence/absence of N – Cl at topological distance 3
3846	B03[N-Br]	Presence/absence of N – Br at topological distance 3
3847	B03[N-I]	Presence/absence of N – I at topological distance 3
3848	B03[N-B]	Presence/absence of N – B at topological distance 3
3849	B03[N-Si]	Presence/absence of N – Si at topological distance 3
3850	B03[N-X]	Presence/absence of N – X at topological distance 3
3851	B03[O-O]	Presence/absence of O – O at topological distance 3
3852	B03[O-S]	Presence/absence of O – S at topological distance 3
3853	B03[O-P]	Presence/absence of O – P at topological distance 3
3854	B03[O-F]	Presence/absence of O – F at topological distance 3
3855	B03[O-Cl]	Presence/absence of O – Cl at topological distance 3
3856	B03[O-Br]	Presence/absence of O – Br at topological distance 3
3857	B03[O-I]	Presence/absence of O – I at topological distance 3
3858	B03[O-B]	Presence/absence of O – B at topological distance 3
3859	B03[O-Si]	Presence/absence of O – Si at topological distance 3
3860	B03[O-X]	Presence/absence of O – X at topological distance 3
3861	B03[S-S]	Presence/absence of S – S at topological distance 3
3862	B03[S-P]	Presence/absence of S – P at topological distance 3
3863	B03[S-F]	Presence/absence of S – F at topological distance 3
3864	B03[S-Cl]	Presence/absence of S – Cl at topological distance 3
3865	B03[S-Br]	Presence/absence of S – Br at topological distance 3
3866	B03[S-I]	Presence/absence of S – I at topological distance 3
3867	B03[S-B]	Presence/absence of S – B at topological distance 3
3868	B03[S-Si]	Presence/absence of S – Si at topological distance 3
3869	B03[S-X]	Presence/absence of S – X at topological distance 3
3870	B03[P-P]	Presence/absence of P – P at topological distance 3
3871	B03[P-F]	Presence/absence of P – F at topological distance 3
3872	B03[P-Cl]	Presence/absence of P – Cl at topological distance 3
3873	B03[P-Br]	Presence/absence of P – Br at topological distance 3
3874	B03[P-I]	Presence/absence of P – I at topological distance 3
3875	B03[P-B]	Presence/absence of P – B at topological distance 3
3876	B03[P-Si]	Presence/absence of P – Si at topological distance 3
3877	B03[P-X]	Presence/absence of P – X at topological distance 3
3878	B03[F-F]	Presence/absence of F – F at topological distance 3
3879	B03[F-Cl]	Presence/absence of F – Cl at topological distance 3
3880	B03[F-Br]	Presence/absence of F – Br at topological distance 3
3881	B03[F-I]	Presence/absence of F – I at topological distance 3
3882	B03[F-B]	Presence/absence of F – B at topological distance 3
3883	B03[F-Si]	Presence/absence of F – Si at topological distance 3
3884	B03[F-X]	Presence/absence of F – X at topological distance 3
3885	B03[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 3
3886	B03[Cl-Br]	Presence/absence of Cl – Br at topological distance 3
3887	B03[Cl-I]	Presence/absence of Cl – I at topological distance 3
3888	B03[Cl-B]	Presence/absence of Cl – B at topological distance 3
3889	B03[Cl-Si]	Presence/absence of Cl – Si at topological distance 3
3890	B03[Cl-X]	Presence/absence of Cl – X at topological distance 3
3891	B03[Br-Br]	Presence/absence of Br – Br at topological distance 3
3892	B03[Br-I]	Presence/absence of Br – I at topological distance 3
3893	B03[Br-B]	Presence/absence of Br – B at topological distance 3
3894	B03[Br-Si]	Presence/absence of Br – Si at topological distance 3
3895	B03[Br-X]	Presence/absence of Br – X at topological distance 3
3896	B03[I-I]	Presence/absence of I – I at topological distance 3
3897	B03[I-B]	Presence/absence of I – B at topological distance 3
3898	B03[I-Si]	Presence/absence of I – Si at topological distance 3
3899	B03[I-X]	Presence/absence of I – X at topological distance 3
3900	B03[B-B]	Presence/absence of B – B at topological distance 3
3901	B03[B-Si]	Presence/absence of B – Si at topological distance 3
3902	B03[B-X]	Presence/absence of B – X at topological distance 3
3903	B03[Si-Si]	Presence/absence of Si – Si at topological distance 3
3904	B03[Si-X]	Presence/absence of Si – X at topological distance 3
3905	B03[X-X]	Presence/absence of X – X at topological distance 3
3906	B04[C-C]	Presence/absence of C – C at topological distance 4
3907	B04[C-N]	Presence/absence of C – N at topological distance 4
3908	B04[C-O]	Presence/absence of C – O at topological distance 4
3909	B04[C-S]	Presence/absence of C – S at topological distance 4
3910	B04[C-P]	Presence/absence of C – P at topological distance 4
3911	B04[C-F]	Presence/absence of C – F at topological distance 4
3912	B04[C-Cl]	Presence/absence of C – Cl at topological distance 4
3913	B04[C-Br]	Presence/absence of C – Br at topological distance 4
3914	B04[C-I]	Presence/absence of C – I at topological distance 4
3915	B04[C-B]	Presence/absence of C – B at topological distance 4
3916	B04[C-Si]	Presence/absence of C – Si at topological distance 4
3917	B04[C-X]	Presence/absence of C – X at topological distance 4
3918	B04[N-N]	Presence/absence of N – N at topological distance 4
3919	B04[N-O]	Presence/absence of N – O at topological distance 4
3920	B04[N-S]	Presence/absence of N – S at topological distance 4
3921	B04[N-P]	Presence/absence of N – P at topological distance 4
3922	B04[N-F]	Presence/absence of N – F at topological distance 4
3923	B04[N-Cl]	Presence/absence of N – Cl at topological distance 4
3924	B04[N-Br]	Presence/absence of N – Br at topological distance 4
3925	B04[N-I]	Presence/absence of N – I at topological distance 4
3926	B04[N-B]	Presence/absence of N – B at topological distance 4
3927	B04[N-Si]	Presence/absence of N – Si at topological distance 4
3928	B04[N-X]	Presence/absence of N – X at topological distance 4
3929	B04[O-O]	Presence/absence of O – O at topological distance 4
3930	B04[O-S]	Presence/absence of O – S at topological distance 4
3931	B04[O-P]	Presence/absence of O – P at topological distance 4
3932	B04[O-F]	Presence/absence of O – F at topological distance 4
3933	B04[O-Cl]	Presence/absence of O – Cl at topological distance 4
3934	B04[O-Br]	Presence/absence of O – Br at topological distance 4
3935	B04[O-I]	Presence/absence of O – I at topological distance 4
3936	B04[O-B]	Presence/absence of O – B at topological distance 4
3937	B04[O-Si]	Presence/absence of O – Si at topological distance 4
3938	B04[O-X]	Presence/absence of O – X at topological distance 4
3939	B04[S-S]	Presence/absence of S – S at topological distance 4
3940	B04[S-P]	Presence/absence of S – P at topological distance 4
3941	B04[S-F]	Presence/absence of S – F at topological distance 4
3942	B04[S-Cl]	Presence/absence of S – Cl at topological distance 4
3943	B04[S-Br]	Presence/absence of S – Br at topological distance 4
3944	B04[S-I]	Presence/absence of S – I at topological distance 4
3945	B04[S-B]	Presence/absence of S – B at topological distance 4
3946	B04[S-Si]	Presence/absence of S – Si at topological distance 4
3947	B04[S-X]	Presence/absence of S – X at topological distance 4
3948	B04[P-P]	Presence/absence of P – P at topological distance 4
3949	B04[P-F]	Presence/absence of P – F at topological distance 4
3950	B04[P-Cl]	Presence/absence of P – Cl at topological distance 4
3951	B04[P-Br]	Presence/absence of P – Br at topological distance 4
3952	B04[P-I]	Presence/absence of P – I at topological distance 4
3953	B04[P-B]	Presence/absence of P – B at topological distance 4
3954	B04[P-Si]	Presence/absence of P – Si at topological distance 4
3955	B04[P-X]	Presence/absence of P – X at topological distance 4
3956	B04[F-F]	Presence/absence of F – F at topological distance 4
3957	B04[F-Cl]	Presence/absence of F – Cl at topological distance 4
3958	B04[F-Br]	Presence/absence of F – Br at topological distance 4
3959	B04[F-I]	Presence/absence of F – I at topological distance 4
3960	B04[F-B]	Presence/absence of F – B at topological distance 4
3961	B04[F-Si]	Presence/absence of F – Si at topological distance 4
3962	B04[F-X]	Presence/absence of F – X at topological distance 4
3963	B04[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 4
3964	B04[Cl-Br]	Presence/absence of Cl – Br at topological distance 4
3965	B04[Cl-I]	Presence/absence of Cl – I at topological distance 4
3966	B04[Cl-B]	Presence/absence of Cl – B at topological distance 4
3967	B04[Cl-Si]	Presence/absence of Cl – Si at topological distance 4
3968	B04[Cl-X]	Presence/absence of Cl – X at topological distance 4
3969	B04[Br-Br]	Presence/absence of Br – Br at topological distance 4
3970	B04[Br-I]	Presence/absence of Br – I at topological distance 4
3971	B04[Br-B]	Presence/absence of Br – B at topological distance 4
3972	B04[Br-Si]	Presence/absence of Br – Si at topological distance 4
3973	B04[Br-X]	Presence/absence of Br – X at topological distance 4
3974	B04[I-I]	Presence/absence of I – I at topological distance 4
3975	B04[I-B]	Presence/absence of I – B at topological distance 4
3976	B04[I-Si]	Presence/absence of I – Si at topological distance 4
3977	B04[I-X]	Presence/absence of I – X at topological distance 4
3978	B04[B-B]	Presence/absence of B – B at topological distance 4
3979	B04[B-Si]	Presence/absence of B – Si at topological distance 4
3980	B04[B-X]	Presence/absence of B – X at topological distance 4
3981	B04[Si-Si]	Presence/absence of Si – Si at topological distance 4
3982	B04[Si-X]	Presence/absence of Si – X at topological distance 4
3983	B04[X-X]	Presence/absence of X – X at topological distance 4
3984	B05[C-C]	Presence/absence of C – C at topological distance 5
3985	B05[C-N]	Presence/absence of C – N at topological distance 5
3986	B05[C-O]	Presence/absence of C – O at topological distance 5
3987	B05[C-S]	Presence/absence of C – S at topological distance 5
3988	B05[C-P]	Presence/absence of C – P at topological distance 5
3989	B05[C-F]	Presence/absence of C – F at topological distance 5
3990	B05[C-Cl]	Presence/absence of C – Cl at topological distance 5
3991	B05[C-Br]	Presence/absence of C – Br at topological distance 5
3992	B05[C-I]	Presence/absence of C – I at topological distance 5
3993	B05[C-B]	Presence/absence of C – B at topological distance 5
3994	B05[C-Si]	Presence/absence of C – Si at topological distance 5
3995	B05[C-X]	Presence/absence of C – X at topological distance 5
3996	B05[N-N]	Presence/absence of N – N at topological distance 5
3997	B05[N-O]	Presence/absence of N – O at topological distance 5
3998	B05[N-S]	Presence/absence of N – S at topological distance 5
3999	B05[N-P]	Presence/absence of N – P at topological distance 5
4000	B05[N-F]	Presence/absence of N – F at topological distance 5
4001	B05[N-Cl]	Presence/absence of N – Cl at topological distance 5
4002	B05[N-Br]	Presence/absence of N – Br at topological distance 5
4003	B05[N-I]	Presence/absence of N – I at topological distance 5
4004	B05[N-B]	Presence/absence of N – B at topological distance 5
4005	B05[N-Si]	Presence/absence of N – Si at topological distance 5
4006	B05[N-X]	Presence/absence of N – X at topological distance 5
4007	B05[O-O]	Presence/absence of O – O at topological distance 5
4008	B05[O-S]	Presence/absence of O – S at topological distance 5
4009	B05[O-P]	Presence/absence of O – P at topological distance 5
4010	B05[O-F]	Presence/absence of O – F at topological distance 5
4011	B05[O-Cl]	Presence/absence of O – Cl at topological distance 5
4012	B05[O-Br]	Presence/absence of O – Br at topological distance 5
4013	B05[O-I]	Presence/absence of O – I at topological distance 5
4014	B05[O-B]	Presence/absence of O – B at topological distance 5
4015	B05[O-Si]	Presence/absence of O – Si at topological distance 5
4016	B05[O-X]	Presence/absence of O – X at topological distance 5
4017	B05[S-S]	Presence/absence of S – S at topological distance 5
4018	B05[S-P]	Presence/absence of S – P at topological distance 5
4019	B05[S-F]	Presence/absence of S – F at topological distance 5
4020	B05[S-Cl]	Presence/absence of S – Cl at topological distance 5
4021	B05[S-Br]	Presence/absence of S – Br at topological distance 5
4022	B05[S-I]	Presence/absence of S – I at topological distance 5
4023	B05[S-B]	Presence/absence of S – B at topological distance 5
4024	B05[S-Si]	Presence/absence of S – Si at topological distance 5
4025	B05[S-X]	Presence/absence of S – X at topological distance 5
4026	B05[P-P]	Presence/absence of P – P at topological distance 5
4027	B05[P-F]	Presence/absence of P – F at topological distance 5
4028	B05[P-Cl]	Presence/absence of P – Cl at topological distance 5
4029	B05[P-Br]	Presence/absence of P – Br at topological distance 5
4030	B05[P-I]	Presence/absence of P – I at topological distance 5
4031	B05[P-B]	Presence/absence of P – B at topological distance 5
4032	B05[P-Si]	Presence/absence of P – Si at topological distance 5
4033	B05[P-X]	Presence/absence of P – X at topological distance 5
4034	B05[F-F]	Presence/absence of F – F at topological distance 5
4035	B05[F-Cl]	Presence/absence of F – Cl at topological distance 5
4036	B05[F-Br]	Presence/absence of F – Br at topological distance 5
4037	B05[F-I]	Presence/absence of F – I at topological distance 5
4038	B05[F-B]	Presence/absence of F – B at topological distance 5
4039	B05[F-Si]	Presence/absence of F – Si at topological distance 5
4040	B05[F-X]	Presence/absence of F – X at topological distance 5
4041	B05[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 5
4042	B05[Cl-Br]	Presence/absence of Cl – Br at topological distance 5
4043	B05[Cl-I]	Presence/absence of Cl – I at topological distance 5
4044	B05[Cl-B]	Presence/absence of Cl – B at topological distance 5
4045	B05[Cl-Si]	Presence/absence of Cl – Si at topological distance 5
4046	B05[Cl-X]	Presence/absence of Cl – X at topological distance 5
4047	B05[Br-Br]	Presence/absence of Br – Br at topological distance 5
4048	B05[Br-I]	Presence/absence of Br – I at topological distance 5
4049	B05[Br-B]	Presence/absence of Br – B at topological distance 5
4050	B05[Br-Si]	Presence/absence of Br – Si at topological distance 5
4051	B05[Br-X]	Presence/absence of Br – X at topological distance 5
4052	B05[I-I]	Presence/absence of I – I at topological distance 5
4053	B05[I-B]	Presence/absence of I – B at topological distance 5
4054	B05[I-Si]	Presence/absence of I – Si at topological distance 5
4055	B05[I-X]	Presence/absence of I – X at topological distance 5
4056	B05[B-B]	Presence/absence of B – B at topological distance 5
4057	B05[B-Si]	Presence/absence of B – Si at topological distance 5
4058	B05[B-X]	Presence/absence of B – X at topological distance 5
4059	B05[Si-Si]	Presence/absence of Si – Si at topological distance 5
4060	B05[Si-X]	Presence/absence of Si – X at topological distance 5
4061	B05[X-X]	Presence/absence of X – X at topological distance 5
4062	B06[C-C]	Presence/absence of C – C at topological distance 6
4063	B06[C-N]	Presence/absence of C – N at topological distance 6
4064	B06[C-O]	Presence/absence of C – O at topological distance 6
4065	B06[C-S]	Presence/absence of C – S at topological distance 6
4066	B06[C-P]	Presence/absence of C – P at topological distance 6
4067	B06[C-F]	Presence/absence of C – F at topological distance 6
4068	B06[C-Cl]	Presence/absence of C – Cl at topological distance 6
4069	B06[C-Br]	Presence/absence of C – Br at topological distance 6
4070	B06[C-I]	Presence/absence of C – I at topological distance 6
4071	B06[C-B]	Presence/absence of C – B at topological distance 6
4072	B06[C-Si]	Presence/absence of C – Si at topological distance 6
4073	B06[C-X]	Presence/absence of C – X at topological distance 6
4074	B06[N-N]	Presence/absence of N – N at topological distance 6
4075	B06[N-O]	Presence/absence of N – O at topological distance 6
4076	B06[N-S]	Presence/absence of N – S at topological distance 6
4077	B06[N-P]	Presence/absence of N – P at topological distance 6
4078	B06[N-F]	Presence/absence of N – F at topological distance 6
4079	B06[N-Cl]	Presence/absence of N – Cl at topological distance 6
4080	B06[N-Br]	Presence/absence of N – Br at topological distance 6
4081	B06[N-I]	Presence/absence of N – I at topological distance 6
4082	B06[N-B]	Presence/absence of N – B at topological distance 6
4083	B06[N-Si]	Presence/absence of N – Si at topological distance 6
4084	B06[N-X]	Presence/absence of N – X at topological distance 6
4085	B06[O-O]	Presence/absence of O – O at topological distance 6
4086	B06[O-S]	Presence/absence of O – S at topological distance 6
4087	B06[O-P]	Presence/absence of O – P at topological distance 6
4088	B06[O-F]	Presence/absence of O – F at topological distance 6
4089	B06[O-Cl]	Presence/absence of O – Cl at topological distance 6
4090	B06[O-Br]	Presence/absence of O – Br at topological distance 6
4091	B06[O-I]	Presence/absence of O – I at topological distance 6
4092	B06[O-B]	Presence/absence of O – B at topological distance 6
4093	B06[O-Si]	Presence/absence of O – Si at topological distance 6
4094	B06[O-X]	Presence/absence of O – X at topological distance 6
4095	B06[S-S]	Presence/absence of S – S at topological distance 6
4096	B06[S-P]	Presence/absence of S – P at topological distance 6
4097	B06[S-F]	Presence/absence of S – F at topological distance 6
4098	B06[S-Cl]	Presence/absence of S – Cl at topological distance 6
4099	B06[S-Br]	Presence/absence of S – Br at topological distance 6
4100	B06[S-I]	Presence/absence of S – I at topological distance 6
4101	B06[S-B]	Presence/absence of S – B at topological distance 6
4102	B06[S-Si]	Presence/absence of S – Si at topological distance 6
4103	B06[S-X]	Presence/absence of S – X at topological distance 6
4104	B06[P-P]	Presence/absence of P – P at topological distance 6
4105	B06[P-F]	Presence/absence of P – F at topological distance 6
4106	B06[P-Cl]	Presence/absence of P – Cl at topological distance 6
4107	B06[P-Br]	Presence/absence of P – Br at topological distance 6
4108	B06[P-I]	Presence/absence of P – I at topological distance 6
4109	B06[P-B]	Presence/absence of P – B at topological distance 6
4110	B06[P-Si]	Presence/absence of P – Si at topological distance 6
4111	B06[P-X]	Presence/absence of P – X at topological distance 6
4112	B06[F-F]	Presence/absence of F – F at topological distance 6
4113	B06[F-Cl]	Presence/absence of F – Cl at topological distance 6
4114	B06[F-Br]	Presence/absence of F – Br at topological distance 6
4115	B06[F-I]	Presence/absence of F – I at topological distance 6
4116	B06[F-B]	Presence/absence of F – B at topological distance 6
4117	B06[F-Si]	Presence/absence of F – Si at topological distance 6
4118	B06[F-X]	Presence/absence of F – X at topological distance 6
4119	B06[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 6
4120	B06[Cl-Br]	Presence/absence of Cl – Br at topological distance 6
4121	B06[Cl-I]	Presence/absence of Cl – I at topological distance 6
4122	B06[Cl-B]	Presence/absence of Cl – B at topological distance 6
4123	B06[Cl-Si]	Presence/absence of Cl – Si at topological distance 6
4124	B06[Cl-X]	Presence/absence of Cl – X at topological distance 6
4125	B06[Br-Br]	Presence/absence of Br – Br at topological distance 6
4126	B06[Br-I]	Presence/absence of Br – I at topological distance 6
4127	B06[Br-B]	Presence/absence of Br – B at topological distance 6
4128	B06[Br-Si]	Presence/absence of Br – Si at topological distance 6
4129	B06[Br-X]	Presence/absence of Br – X at topological distance 6
4130	B06[I-I]	Presence/absence of I – I at topological distance 6
4131	B06[I-B]	Presence/absence of I – B at topological distance 6
4132	B06[I-Si]	Presence/absence of I – Si at topological distance 6
4133	B06[I-X]	Presence/absence of I – X at topological distance 6
4134	B06[B-B]	Presence/absence of B – B at topological distance 6
4135	B06[B-Si]	Presence/absence of B – Si at topological distance 6
4136	B06[B-X]	Presence/absence of B – X at topological distance 6
4137	B06[Si-Si]	Presence/absence of Si – Si at topological distance 6
4138	B06[Si-X]	Presence/absence of Si – X at topological distance 6
4139	B06[X-X]	Presence/absence of X – X at topological distance 6
4140	B07[C-C]	Presence/absence of C – C at topological distance 7
4141	B07[C-N]	Presence/absence of C – N at topological distance 7
4142	B07[C-O]	Presence/absence of C – O at topological distance 7
4143	B07[C-S]	Presence/absence of C – S at topological distance 7
4144	B07[C-P]	Presence/absence of C – P at topological distance 7
4145	B07[C-F]	Presence/absence of C – F at topological distance 7
4146	B07[C-Cl]	Presence/absence of C – Cl at topological distance 7
4147	B07[C-Br]	Presence/absence of C – Br at topological distance 7
4148	B07[C-I]	Presence/absence of C – I at topological distance 7
4149	B07[C-B]	Presence/absence of C – B at topological distance 7
4150	B07[C-Si]	Presence/absence of C – Si at topological distance 7
4151	B07[C-X]	Presence/absence of C – X at topological distance 7
4152	B07[N-N]	Presence/absence of N – N at topological distance 7
4153	B07[N-O]	Presence/absence of N – O at topological distance 7
4154	B07[N-S]	Presence/absence of N – S at topological distance 7
4155	B07[N-P]	Presence/absence of N – P at topological distance 7
4156	B07[N-F]	Presence/absence of N – F at topological distance 7
4157	B07[N-Cl]	Presence/absence of N – Cl at topological distance 7
4158	B07[N-Br]	Presence/absence of N – Br at topological distance 7
4159	B07[N-I]	Presence/absence of N – I at topological distance 7
4160	B07[N-B]	Presence/absence of N – B at topological distance 7
4161	B07[N-Si]	Presence/absence of N – Si at topological distance 7
4162	B07[N-X]	Presence/absence of N – X at topological distance 7
4163	B07[O-O]	Presence/absence of O – O at topological distance 7
4164	B07[O-S]	Presence/absence of O – S at topological distance 7
4165	B07[O-P]	Presence/absence of O – P at topological distance 7
4166	B07[O-F]	Presence/absence of O – F at topological distance 7
4167	B07[O-Cl]	Presence/absence of O – Cl at topological distance 7
4168	B07[O-Br]	Presence/absence of O – Br at topological distance 7
4169	B07[O-I]	Presence/absence of O – I at topological distance 7
4170	B07[O-B]	Presence/absence of O – B at topological distance 7
4171	B07[O-Si]	Presence/absence of O – Si at topological distance 7
4172	B07[O-X]	Presence/absence of O – X at topological distance 7
4173	B07[S-S]	Presence/absence of S – S at topological distance 7
4174	B07[S-P]	Presence/absence of S – P at topological distance 7
4175	B07[S-F]	Presence/absence of S – F at topological distance 7
4176	B07[S-Cl]	Presence/absence of S – Cl at topological distance 7
4177	B07[S-Br]	Presence/absence of S – Br at topological distance 7
4178	B07[S-I]	Presence/absence of S – I at topological distance 7
4179	B07[S-B]	Presence/absence of S – B at topological distance 7
4180	B07[S-Si]	Presence/absence of S – Si at topological distance 7
4181	B07[S-X]	Presence/absence of S – X at topological distance 7
4182	B07[P-P]	Presence/absence of P – P at topological distance 7
4183	B07[P-F]	Presence/absence of P – F at topological distance 7
4184	B07[P-Cl]	Presence/absence of P – Cl at topological distance 7
4185	B07[P-Br]	Presence/absence of P – Br at topological distance 7
4186	B07[P-I]	Presence/absence of P – I at topological distance 7
4187	B07[P-B]	Presence/absence of P – B at topological distance 7
4188	B07[P-Si]	Presence/absence of P – Si at topological distance 7
4189	B07[P-X]	Presence/absence of P – X at topological distance 7
4190	B07[F-F]	Presence/absence of F – F at topological distance 7
4191	B07[F-Cl]	Presence/absence of F – Cl at topological distance 7
4192	B07[F-Br]	Presence/absence of F – Br at topological distance 7
4193	B07[F-I]	Presence/absence of F – I at topological distance 7
4194	B07[F-B]	Presence/absence of F – B at topological distance 7
4195	B07[F-Si]	Presence/absence of F – Si at topological distance 7
4196	B07[F-X]	Presence/absence of F – X at topological distance 7
4197	B07[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 7
4198	B07[Cl-Br]	Presence/absence of Cl – Br at topological distance 7
4199	B07[Cl-I]	Presence/absence of Cl – I at topological distance 7
4200	B07[Cl-B]	Presence/absence of Cl – B at topological distance 7
4201	B07[Cl-Si]	Presence/absence of Cl – Si at topological distance 7
4202	B07[Cl-X]	Presence/absence of Cl – X at topological distance 7
4203	B07[Br-Br]	Presence/absence of Br – Br at topological distance 7
4204	B07[Br-I]	Presence/absence of Br – I at topological distance 7
4205	B07[Br-B]	Presence/absence of Br – B at topological distance 7
4206	B07[Br-Si]	Presence/absence of Br – Si at topological distance 7
4207	B07[Br-X]	Presence/absence of Br – X at topological distance 7
4208	B07[I-I]	Presence/absence of I – I at topological distance 7
4209	B07[I-B]	Presence/absence of I – B at topological distance 7
4210	B07[I-Si]	Presence/absence of I – Si at topological distance 7
4211	B07[I-X]	Presence/absence of I – X at topological distance 7
4212	B07[B-B]	Presence/absence of B – B at topological distance 7
4213	B07[B-Si]	Presence/absence of B – Si at topological distance 7
4214	B07[B-X]	Presence/absence of B – X at topological distance 7
4215	B07[Si-Si]	Presence/absence of Si – Si at topological distance 7
4216	B07[Si-X]	Presence/absence of Si – X at topological distance 7
4217	B07[X-X]	Presence/absence of X – X at topological distance 7
4218	B08[C-C]	Presence/absence of C – C at topological distance 8
4219	B08[C-N]	Presence/absence of C – N at topological distance 8
4220	B08[C-O]	Presence/absence of C – O at topological distance 8
4221	B08[C-S]	Presence/absence of C – S at topological distance 8
4222	B08[C-P]	Presence/absence of C – P at topological distance 8
4223	B08[C-F]	Presence/absence of C – F at topological distance 8
4224	B08[C-Cl]	Presence/absence of C – Cl at topological distance 8
4225	B08[C-Br]	Presence/absence of C – Br at topological distance 8
4226	B08[C-I]	Presence/absence of C – I at topological distance 8
4227	B08[C-B]	Presence/absence of C – B at topological distance 8
4228	B08[C-Si]	Presence/absence of C – Si at topological distance 8
4229	B08[C-X]	Presence/absence of C – X at topological distance 8
4230	B08[N-N]	Presence/absence of N – N at topological distance 8
4231	B08[N-O]	Presence/absence of N – O at topological distance 8
4232	B08[N-S]	Presence/absence of N – S at topological distance 8
4233	B08[N-P]	Presence/absence of N – P at topological distance 8
4234	B08[N-F]	Presence/absence of N – F at topological distance 8
4235	B08[N-Cl]	Presence/absence of N – Cl at topological distance 8
4236	B08[N-Br]	Presence/absence of N – Br at topological distance 8
4237	B08[N-I]	Presence/absence of N – I at topological distance 8
4238	B08[N-B]	Presence/absence of N – B at topological distance 8
4239	B08[N-Si]	Presence/absence of N – Si at topological distance 8
4240	B08[N-X]	Presence/absence of N – X at topological distance 8
4241	B08[O-O]	Presence/absence of O – O at topological distance 8
4242	B08[O-S]	Presence/absence of O – S at topological distance 8
4243	B08[O-P]	Presence/absence of O – P at topological distance 8
4244	B08[O-F]	Presence/absence of O – F at topological distance 8
4245	B08[O-Cl]	Presence/absence of O – Cl at topological distance 8
4246	B08[O-Br]	Presence/absence of O – Br at topological distance 8
4247	B08[O-I]	Presence/absence of O – I at topological distance 8
4248	B08[O-B]	Presence/absence of O – B at topological distance 8
4249	B08[O-Si]	Presence/absence of O – Si at topological distance 8
4250	B08[O-X]	Presence/absence of O – X at topological distance 8
4251	B08[S-S]	Presence/absence of S – S at topological distance 8
4252	B08[S-P]	Presence/absence of S – P at topological distance 8
4253	B08[S-F]	Presence/absence of S – F at topological distance 8
4254	B08[S-Cl]	Presence/absence of S – Cl at topological distance 8
4255	B08[S-Br]	Presence/absence of S – Br at topological distance 8
4256	B08[S-I]	Presence/absence of S – I at topological distance 8
4257	B08[S-B]	Presence/absence of S – B at topological distance 8
4258	B08[S-Si]	Presence/absence of S – Si at topological distance 8
4259	B08[S-X]	Presence/absence of S – X at topological distance 8
4260	B08[P-P]	Presence/absence of P – P at topological distance 8
4261	B08[P-F]	Presence/absence of P – F at topological distance 8
4262	B08[P-Cl]	Presence/absence of P – Cl at topological distance 8
4263	B08[P-Br]	Presence/absence of P – Br at topological distance 8
4264	B08[P-I]	Presence/absence of P – I at topological distance 8
4265	B08[P-B]	Presence/absence of P – B at topological distance 8
4266	B08[P-Si]	Presence/absence of P – Si at topological distance 8
4267	B08[P-X]	Presence/absence of P – X at topological distance 8
4268	B08[F-F]	Presence/absence of F – F at topological distance 8
4269	B08[F-Cl]	Presence/absence of F – Cl at topological distance 8
4270	B08[F-Br]	Presence/absence of F – Br at topological distance 8
4271	B08[F-I]	Presence/absence of F – I at topological distance 8
4272	B08[F-B]	Presence/absence of F – B at topological distance 8
4273	B08[F-Si]	Presence/absence of F – Si at topological distance 8
4274	B08[F-X]	Presence/absence of F – X at topological distance 8
4275	B08[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 8
4276	B08[Cl-Br]	Presence/absence of Cl – Br at topological distance 8
4277	B08[Cl-I]	Presence/absence of Cl – I at topological distance 8
4278	B08[Cl-B]	Presence/absence of Cl – B at topological distance 8
4279	B08[Cl-Si]	Presence/absence of Cl – Si at topological distance 8
4280	B08[Cl-X]	Presence/absence of Cl – X at topological distance 8
4281	B08[Br-Br]	Presence/absence of Br – Br at topological distance 8
4282	B08[Br-I]	Presence/absence of Br – I at topological distance 8
4283	B08[Br-B]	Presence/absence of Br – B at topological distance 8
4284	B08[Br-Si]	Presence/absence of Br – Si at topological distance 8
4285	B08[Br-X]	Presence/absence of Br – X at topological distance 8
4286	B08[I-I]	Presence/absence of I – I at topological distance 8
4287	B08[I-B]	Presence/absence of I – B at topological distance 8
4288	B08[I-Si]	Presence/absence of I – Si at topological distance 8
4289	B08[I-X]	Presence/absence of I – X at topological distance 8
4290	B08[B-B]	Presence/absence of B – B at topological distance 8
4291	B08[B-Si]	Presence/absence of B – Si at topological distance 8
4292	B08[B-X]	Presence/absence of B – X at topological distance 8
4293	B08[Si-Si]	Presence/absence of Si – Si at topological distance 8
4294	B08[Si-X]	Presence/absence of Si – X at topological distance 8
4295	B08[X-X]	Presence/absence of X – X at topological distance 8
4296	B09[C-C]	Presence/absence of C – C at topological distance 9
4297	B09[C-N]	Presence/absence of C – N at topological distance 9
4298	B09[C-O]	Presence/absence of C – O at topological distance 9
4299	B09[C-S]	Presence/absence of C – S at topological distance 9
4300	B09[C-P]	Presence/absence of C – P at topological distance 9
4301	B09[C-F]	Presence/absence of C – F at topological distance 9
4302	B09[C-Cl]	Presence/absence of C – Cl at topological distance 9
4303	B09[C-Br]	Presence/absence of C – Br at topological distance 9
4304	B09[C-I]	Presence/absence of C – I at topological distance 9
4305	B09[C-B]	Presence/absence of C – B at topological distance 9
4306	B09[C-Si]	Presence/absence of C – Si at topological distance 9
4307	B09[C-X]	Presence/absence of C – X at topological distance 9
4308	B09[N-N]	Presence/absence of N – N at topological distance 9
4309	B09[N-O]	Presence/absence of N – O at topological distance 9
4310	B09[N-S]	Presence/absence of N – S at topological distance 9
4311	B09[N-P]	Presence/absence of N – P at topological distance 9
4312	B09[N-F]	Presence/absence of N – F at topological distance 9
4313	B09[N-Cl]	Presence/absence of N – Cl at topological distance 9
4314	B09[N-Br]	Presence/absence of N – Br at topological distance 9
4315	B09[N-I]	Presence/absence of N – I at topological distance 9
4316	B09[N-B]	Presence/absence of N – B at topological distance 9
4317	B09[N-Si]	Presence/absence of N – Si at topological distance 9
4318	B09[N-X]	Presence/absence of N – X at topological distance 9
4319	B09[O-O]	Presence/absence of O – O at topological distance 9
4320	B09[O-S]	Presence/absence of O – S at topological distance 9
4321	B09[O-P]	Presence/absence of O – P at topological distance 9
4322	B09[O-F]	Presence/absence of O – F at topological distance 9
4323	B09[O-Cl]	Presence/absence of O – Cl at topological distance 9
4324	B09[O-Br]	Presence/absence of O – Br at topological distance 9
4325	B09[O-I]	Presence/absence of O – I at topological distance 9
4326	B09[O-B]	Presence/absence of O – B at topological distance 9
4327	B09[O-Si]	Presence/absence of O – Si at topological distance 9
4328	B09[O-X]	Presence/absence of O – X at topological distance 9
4329	B09[S-S]	Presence/absence of S – S at topological distance 9
4330	B09[S-P]	Presence/absence of S – P at topological distance 9
4331	B09[S-F]	Presence/absence of S – F at topological distance 9
4332	B09[S-Cl]	Presence/absence of S – Cl at topological distance 9
4333	B09[S-Br]	Presence/absence of S – Br at topological distance 9
4334	B09[S-I]	Presence/absence of S – I at topological distance 9
4335	B09[S-B]	Presence/absence of S – B at topological distance 9
4336	B09[S-Si]	Presence/absence of S – Si at topological distance 9
4337	B09[S-X]	Presence/absence of S – X at topological distance 9
4338	B09[P-P]	Presence/absence of P – P at topological distance 9
4339	B09[P-F]	Presence/absence of P – F at topological distance 9
4340	B09[P-Cl]	Presence/absence of P – Cl at topological distance 9
4341	B09[P-Br]	Presence/absence of P – Br at topological distance 9
4342	B09[P-I]	Presence/absence of P – I at topological distance 9
4343	B09[P-B]	Presence/absence of P – B at topological distance 9
4344	B09[P-Si]	Presence/absence of P – Si at topological distance 9
4345	B09[P-X]	Presence/absence of P – X at topological distance 9
4346	B09[F-F]	Presence/absence of F – F at topological distance 9
4347	B09[F-Cl]	Presence/absence of F – Cl at topological distance 9
4348	B09[F-Br]	Presence/absence of F – Br at topological distance 9
4349	B09[F-I]	Presence/absence of F – I at topological distance 9
4350	B09[F-B]	Presence/absence of F – B at topological distance 9
4351	B09[F-Si]	Presence/absence of F – Si at topological distance 9
4352	B09[F-X]	Presence/absence of F – X at topological distance 9
4353	B09[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 9
4354	B09[Cl-Br]	Presence/absence of Cl – Br at topological distance 9
4355	B09[Cl-I]	Presence/absence of Cl – I at topological distance 9
4356	B09[Cl-B]	Presence/absence of Cl – B at topological distance 9
4357	B09[Cl-Si]	Presence/absence of Cl – Si at topological distance 9
4358	B09[Cl-X]	Presence/absence of Cl – X at topological distance 9
4359	B09[Br-Br]	Presence/absence of Br – Br at topological distance 9
4360	B09[Br-I]	Presence/absence of Br – I at topological distance 9
4361	B09[Br-B]	Presence/absence of Br – B at topological distance 9
4362	B09[Br-Si]	Presence/absence of Br – Si at topological distance 9
4363	B09[Br-X]	Presence/absence of Br – X at topological distance 9
4364	B09[I-I]	Presence/absence of I – I at topological distance 9
4365	B09[I-B]	Presence/absence of I – B at topological distance 9
4366	B09[I-Si]	Presence/absence of I – Si at topological distance 9
4367	B09[I-X]	Presence/absence of I – X at topological distance 9
4368	B09[B-B]	Presence/absence of B – B at topological distance 9
4369	B09[B-Si]	Presence/absence of B – Si at topological distance 9
4370	B09[B-X]	Presence/absence of B – X at topological distance 9
4371	B09[Si-Si]	Presence/absence of Si – Si at topological distance 9
4372	B09[Si-X]	Presence/absence of Si – X at topological distance 9
4373	B09[X-X]	Presence/absence of X – X at topological distance 9
4374	B10[C-C]	Presence/absence of C – C at topological distance 10
4375	B10[C-N]	Presence/absence of C – N at topological distance 10
4376	B10[C-O]	Presence/absence of C – O at topological distance 10
4377	B10[C-S]	Presence/absence of C – S at topological distance 10
4378	B10[C-P]	Presence/absence of C – P at topological distance 10
4379	B10[C-F]	Presence/absence of C – F at topological distance 10
4380	B10[C-Cl]	Presence/absence of C – Cl at topological distance 10
4381	B10[C-Br]	Presence/absence of C – Br at topological distance 10
4382	B10[C-I]	Presence/absence of C – I at topological distance 10
4383	B10[C-B]	Presence/absence of C – B at topological distance 10
4384	B10[C-Si]	Presence/absence of C – Si at topological distance 10
4385	B10[C-X]	Presence/absence of C – X at topological distance 10
4386	B10[N-N]	Presence/absence of N – N at topological distance 10
4387	B10[N-O]	Presence/absence of N – O at topological distance 10
4388	B10[N-S]	Presence/absence of N – S at topological distance 10
4389	B10[N-P]	Presence/absence of N – P at topological distance 10
4390	B10[N-F]	Presence/absence of N – F at topological distance 10
4391	B10[N-Cl]	Presence/absence of N – Cl at topological distance 10
4392	B10[N-Br]	Presence/absence of N – Br at topological distance 10
4393	B10[N-I]	Presence/absence of N – I at topological distance 10
4394	B10[N-B]	Presence/absence of N – B at topological distance 10
4395	B10[N-Si]	Presence/absence of N – Si at topological distance 10
4396	B10[N-X]	Presence/absence of N – X at topological distance 10
4397	B10[O-O]	Presence/absence of O – O at topological distance 10
4398	B10[O-S]	Presence/absence of O – S at topological distance 10
4399	B10[O-P]	Presence/absence of O – P at topological distance 10
4400	B10[O-F]	Presence/absence of O – F at topological distance 10
4401	B10[O-Cl]	Presence/absence of O – Cl at topological distance 10
4402	B10[O-Br]	Presence/absence of O – Br at topological distance 10
4403	B10[O-I]	Presence/absence of O – I at topological distance 10
4404	B10[O-B]	Presence/absence of O – B at topological distance 10
4405	B10[O-Si]	Presence/absence of O – Si at topological distance 10
4406	B10[O-X]	Presence/absence of O – X at topological distance 10
4407	B10[S-S]	Presence/absence of S – S at topological distance 10
4408	B10[S-P]	Presence/absence of S – P at topological distance 10
4409	B10[S-F]	Presence/absence of S – F at topological distance 10
4410	B10[S-Cl]	Presence/absence of S – Cl at topological distance 10
4411	B10[S-Br]	Presence/absence of S – Br at topological distance 10
4412	B10[S-I]	Presence/absence of S – I at topological distance 10
4413	B10[S-B]	Presence/absence of S – B at topological distance 10
4414	B10[S-Si]	Presence/absence of S – Si at topological distance 10
4415	B10[S-X]	Presence/absence of S – X at topological distance 10
4416	B10[P-P]	Presence/absence of P – P at topological distance 10
4417	B10[P-F]	Presence/absence of P – F at topological distance 10
4418	B10[P-Cl]	Presence/absence of P – Cl at topological distance 10
4419	B10[P-Br]	Presence/absence of P – Br at topological distance 10
4420	B10[P-I]	Presence/absence of P – I at topological distance 10
4421	B10[P-B]	Presence/absence of P – B at topological distance 10
4422	B10[P-Si]	Presence/absence of P – Si at topological distance 10
4423	B10[P-X]	Presence/absence of P – X at topological distance 10
4424	B10[F-F]	Presence/absence of F – F at topological distance 10
4425	B10[F-Cl]	Presence/absence of F – Cl at topological distance 10
4426	B10[F-Br]	Presence/absence of F – Br at topological distance 10
4427	B10[F-I]	Presence/absence of F – I at topological distance 10
4428	B10[F-B]	Presence/absence of F – B at topological distance 10
4429	B10[F-Si]	Presence/absence of F – Si at topological distance 10
4430	B10[F-X]	Presence/absence of F – X at topological distance 10
4431	B10[Cl-Cl]	Presence/absence of Cl – Cl at topological distance 10
4432	B10[Cl-Br]	Presence/absence of Cl – Br at topological distance 10
4433	B10[Cl-I]	Presence/absence of Cl – I at topological distance 10
4434	B10[Cl-B]	Presence/absence of Cl – B at topological distance 10
4435	B10[Cl-Si]	Presence/absence of Cl – Si at topological distance 10
4436	B10[Cl-X]	Presence/absence of Cl – X at topological distance 10
4437	B10[Br-Br]	Presence/absence of Br – Br at topological distance 10
4438	B10[Br-I]	Presence/absence of Br – I at topological distance 10
4439	B10[Br-B]	Presence/absence of Br – B at topological distance 10
4440	B10[Br-Si]	Presence/absence of Br – Si at topological distance 10
4441	B10[Br-X]	Presence/absence of Br – X at topological distance 10
4442	B10[I-I]	Presence/absence of I – I at topological distance 10
4443	B10[I-B]	Presence/absence of I – B at topological distance 10
4444	B10[I-Si]	Presence/absence of I – Si at topological distance 10
4445	B10[I-X]	Presence/absence of I – X at topological distance 10
4446	B10[B-B]	Presence/absence of B – B at topological distance 10
4447	B10[B-Si]	Presence/absence of B – Si at topological distance 10
4448	B10[B-X]	Presence/absence of B – X at topological distance 10
4449	B10[Si-Si]	Presence/absence of Si – Si at topological distance 10
4450	B10[Si-X]	Presence/absence of Si – X at topological distance 10
4451	B10[X-X]	Presence/absence of X – X at topological distance 10
4452	F01[C-C]	Frequency of C – C at topological distance 1
4453	F01[C-N]	Frequency of C – N at topological distance 1
4454	F01[C-O]	Frequency of C – O at topological distance 1
4455	F01[C-S]	Frequency of C – S at topological distance 1
4456	F01[C-P]	Frequency of C – P at topological distance 1
4457	F01[C-F]	Frequency of C – F at topological distance 1
4458	F01[C-Cl]	Frequency of C – Cl at topological distance 1
4459	F01[C-Br]	Frequency of C – Br at topological distance 1
4460	F01[C-I]	Frequency of C – I at topological distance 1
4461	F01[C-B]	Frequency of C – B at topological distance 1
4462	F01[C-Si]	Frequency of C – Si at topological distance 1
4463	F01[C-X]	Frequency of C – X at topological distance 1
4464	F01[N-N]	Frequency of N – N at topological distance 1
4465	F01[N-O]	Frequency of N – O at topological distance 1
4466	F01[N-S]	Frequency of N – S at topological distance 1
4467	F01[N-P]	Frequency of N – P at topological distance 1
4468	F01[N-F]	Frequency of N – F at topological distance 1
4469	F01[N-Cl]	Frequency of N – Cl at topological distance 1
4470	F01[N-Br]	Frequency of N – Br at topological distance 1
4471	F01[N-I]	Frequency of N – I at topological distance 1
4472	F01[N-B]	Frequency of N – B at topological distance 1
4473	F01[N-Si]	Frequency of N – Si at topological distance 1
4474	F01[N-X]	Frequency of N – X at topological distance 1
4475	F01[O-O]	Frequency of O – O at topological distance 1
4476	F01[O-S]	Frequency of O – S at topological distance 1
4477	F01[O-P]	Frequency of O – P at topological distance 1
4478	F01[O-F]	Frequency of O – F at topological distance 1
4479	F01[O-Cl]	Frequency of O – Cl at topological distance 1
4480	F01[O-Br]	Frequency of O – Br at topological distance 1
4481	F01[O-I]	Frequency of O – I at topological distance 1
4482	F01[O-B]	Frequency of O – B at topological distance 1
4483	F01[O-Si]	Frequency of O – Si at topological distance 1
4484	F01[O-X]	Frequency of O – X at topological distance 1
4485	F01[S-S]	Frequency of S – S at topological distance 1
4486	F01[S-P]	Frequency of S – P at topological distance 1
4487	F01[S-F]	Frequency of S – F at topological distance 1
4488	F01[S-Cl]	Frequency of S – Cl at topological distance 1
4489	F01[S-Br]	Frequency of S – Br at topological distance 1
4490	F01[S-I]	Frequency of S – I at topological distance 1
4491	F01[S-B]	Frequency of S – B at topological distance 1
4492	F01[S-Si]	Frequency of S – Si at topological distance 1
4493	F01[S-X]	Frequency of S – X at topological distance 1
4494	F01[P-P]	Frequency of P – P at topological distance 1
4495	F01[P-F]	Frequency of P – F at topological distance 1
4496	F01[P-Cl]	Frequency of P – Cl at topological distance 1
4497	F01[P-Br]	Frequency of P – Br at topological distance 1
4498	F01[P-I]	Frequency of P – I at topological distance 1
4499	F01[P-B]	Frequency of P – B at topological distance 1
4500	F01[P-Si]	Frequency of P – Si at topological distance 1
4501	F01[P-X]	Frequency of P – X at topological distance 1
4502	F01[F-F]	Frequency of F – F at topological distance 1
4503	F01[F-Cl]	Frequency of F – Cl at topological distance 1
4504	F01[F-Br]	Frequency of F – Br at topological distance 1
4505	F01[F-I]	Frequency of F – I at topological distance 1
4506	F01[F-B]	Frequency of F – B at topological distance 1
4507	F01[F-Si]	Frequency of F – Si at topological distance 1
4508	F01[F-X]	Frequency of F – X at topological distance 1
4509	F01[Cl-Cl]	Frequency of Cl – Cl at topological distance 1
4510	F01[Cl-Br]	Frequency of Cl – Br at topological distance 1
4511	F01[Cl-I]	Frequency of Cl – I at topological distance 1
4512	F01[Cl-B]	Frequency of Cl – B at topological distance 1
4513	F01[Cl-Si]	Frequency of Cl – Si at topological distance 1
4514	F01[Cl-X]	Frequency of Cl – X at topological distance 1
4515	F01[Br-Br]	Frequency of Br – Br at topological distance 1
4516	F01[Br-I]	Frequency of Br – I at topological distance 1
4517	F01[Br-B]	Frequency of Br – B at topological distance 1
4518	F01[Br-Si]	Frequency of Br – Si at topological distance 1
4519	F01[Br-X]	Frequency of Br – X at topological distance 1
4520	F01[I-I]	Frequency of I – I at topological distance 1
4521	F01[I-B]	Frequency of I – B at topological distance 1
4522	F01[I-Si]	Frequency of I – Si at topological distance 1
4523	F01[I-X]	Frequency of I – X at topological distance 1
4524	F01[B-B]	Frequency of B – B at topological distance 1
4525	F01[B-Si]	Frequency of B – Si at topological distance 1
4526	F01[B-X]	Frequency of B – X at topological distance 1
4527	F01[Si-Si]	Frequency of Si – Si at topological distance 1
4528	F01[Si-X]	Frequency of Si – X at topological distance 1
4529	F01[X-X]	Frequency of X – X at topological distance 1
4530	F02[C-C]	Frequency of C – C at topological distance 2
4531	F02[C-N]	Frequency of C – N at topological distance 2
4532	F02[C-O]	Frequency of C – O at topological distance 2
4533	F02[C-S]	Frequency of C – S at topological distance 2
4534	F02[C-P]	Frequency of C – P at topological distance 2
4535	F02[C-F]	Frequency of C – F at topological distance 2
4536	F02[C-Cl]	Frequency of C – Cl at topological distance 2
4537	F02[C-Br]	Frequency of C – Br at topological distance 2
4538	F02[C-I]	Frequency of C – I at topological distance 2
4539	F02[C-B]	Frequency of C – B at topological distance 2
4540	F02[C-Si]	Frequency of C – Si at topological distance 2
4541	F02[C-X]	Frequency of C – X at topological distance 2
4542	F02[N-N]	Frequency of N – N at topological distance 2
4543	F02[N-O]	Frequency of N – O at topological distance 2
4544	F02[N-S]	Frequency of N – S at topological distance 2
4545	F02[N-P]	Frequency of N – P at topological distance 2
4546	F02[N-F]	Frequency of N – F at topological distance 2
4547	F02[N-Cl]	Frequency of N – Cl at topological distance 2
4548	F02[N-Br]	Frequency of N – Br at topological distance 2
4549	F02[N-I]	Frequency of N – I at topological distance 2
4550	F02[N-B]	Frequency of N – B at topological distance 2
4551	F02[N-Si]	Frequency of N – Si at topological distance 2
4552	F02[N-X]	Frequency of N – X at topological distance 2
4553	F02[O-O]	Frequency of O – O at topological distance 2
4554	F02[O-S]	Frequency of O – S at topological distance 2
4555	F02[O-P]	Frequency of O – P at topological distance 2
4556	F02[O-F]	Frequency of O – F at topological distance 2
4557	F02[O-Cl]	Frequency of O – Cl at topological distance 2
4558	F02[O-Br]	Frequency of O – Br at topological distance 2
4559	F02[O-I]	Frequency of O – I at topological distance 2
4560	F02[O-B]	Frequency of O – B at topological distance 2
4561	F02[O-Si]	Frequency of O – Si at topological distance 2
4562	F02[O-X]	Frequency of O – X at topological distance 2
4563	F02[S-S]	Frequency of S – S at topological distance 2
4564	F02[S-P]	Frequency of S – P at topological distance 2
4565	F02[S-F]	Frequency of S – F at topological distance 2
4566	F02[S-Cl]	Frequency of S – Cl at topological distance 2
4567	F02[S-Br]	Frequency of S – Br at topological distance 2
4568	F02[S-I]	Frequency of S – I at topological distance 2
4569	F02[S-B]	Frequency of S – B at topological distance 2
4570	F02[S-Si]	Frequency of S – Si at topological distance 2
4571	F02[S-X]	Frequency of S – X at topological distance 2
4572	F02[P-P]	Frequency of P – P at topological distance 2
4573	F02[P-F]	Frequency of P – F at topological distance 2
4574	F02[P-Cl]	Frequency of P – Cl at topological distance 2
4575	F02[P-Br]	Frequency of P – Br at topological distance 2
4576	F02[P-I]	Frequency of P – I at topological distance 2
4577	F02[P-B]	Frequency of P – B at topological distance 2
4578	F02[P-Si]	Frequency of P – Si at topological distance 2
4579	F02[P-X]	Frequency of P – X at topological distance 2
4580	F02[F-F]	Frequency of F – F at topological distance 2
4581	F02[F-Cl]	Frequency of F – Cl at topological distance 2
4582	F02[F-Br]	Frequency of F – Br at topological distance 2
4583	F02[F-I]	Frequency of F – I at topological distance 2
4584	F02[F-B]	Frequency of F – B at topological distance 2
4585	F02[F-Si]	Frequency of F – Si at topological distance 2
4586	F02[F-X]	Frequency of F – X at topological distance 2
4587	F02[Cl-Cl]	Frequency of Cl – Cl at topological distance 2
4588	F02[Cl-Br]	Frequency of Cl – Br at topological distance 2
4589	F02[Cl-I]	Frequency of Cl – I at topological distance 2
4590	F02[Cl-B]	Frequency of Cl – B at topological distance 2
4591	F02[Cl-Si]	Frequency of Cl – Si at topological distance 2
4592	F02[Cl-X]	Frequency of Cl – X at topological distance 2
4593	F02[Br-Br]	Frequency of Br – Br at topological distance 2
4594	F02[Br-I]	Frequency of Br – I at topological distance 2
4595	F02[Br-B]	Frequency of Br – B at topological distance 2
4596	F02[Br-Si]	Frequency of Br – Si at topological distance 2
4597	F02[Br-X]	Frequency of Br – X at topological distance 2
4598	F02[I-I]	Frequency of I – I at topological distance 2
4599	F02[I-B]	Frequency of I – B at topological distance 2
4600	F02[I-Si]	Frequency of I – Si at topological distance 2
4601	F02[I-X]	Frequency of I – X at topological distance 2
4602	F02[B-B]	Frequency of B – B at topological distance 2
4603	F02[B-Si]	Frequency of B – Si at topological distance 2
4604	F02[B-X]	Frequency of B – X at topological distance 2
4605	F02[Si-Si]	Frequency of Si – Si at topological distance 2
4606	F02[Si-X]	Frequency of Si – X at topological distance 2
4607	F02[X-X]	Frequency of X – X at topological distance 2
4608	F03[C-C]	Frequency of C – C at topological distance 3
4609	F03[C-N]	Frequency of C – N at topological distance 3
4610	F03[C-O]	Frequency of C – O at topological distance 3
4611	F03[C-S]	Frequency of C – S at topological distance 3
4612	F03[C-P]	Frequency of C – P at topological distance 3
4613	F03[C-F]	Frequency of C – F at topological distance 3
4614	F03[C-Cl]	Frequency of C – Cl at topological distance 3
4615	F03[C-Br]	Frequency of C – Br at topological distance 3
4616	F03[C-I]	Frequency of C – I at topological distance 3
4617	F03[C-B]	Frequency of C – B at topological distance 3
4618	F03[C-Si]	Frequency of C – Si at topological distance 3
4619	F03[C-X]	Frequency of C – X at topological distance 3
4620	F03[N-N]	Frequency of N – N at topological distance 3
4621	F03[N-O]	Frequency of N – O at topological distance 3
4622	F03[N-S]	Frequency of N – S at topological distance 3
4623	F03[N-P]	Frequency of N – P at topological distance 3
4624	F03[N-F]	Frequency of N – F at topological distance 3
4625	F03[N-Cl]	Frequency of N – Cl at topological distance 3
4626	F03[N-Br]	Frequency of N – Br at topological distance 3
4627	F03[N-I]	Frequency of N – I at topological distance 3
4628	F03[N-B]	Frequency of N – B at topological distance 3
4629	F03[N-Si]	Frequency of N – Si at topological distance 3
4630	F03[N-X]	Frequency of N – X at topological distance 3
4631	F03[O-O]	Frequency of O – O at topological distance 3
4632	F03[O-S]	Frequency of O – S at topological distance 3
4633	F03[O-P]	Frequency of O – P at topological distance 3
4634	F03[O-F]	Frequency of O – F at topological distance 3
4635	F03[O-Cl]	Frequency of O – Cl at topological distance 3
4636	F03[O-Br]	Frequency of O – Br at topological distance 3
4637	F03[O-I]	Frequency of O – I at topological distance 3
4638	F03[O-B]	Frequency of O – B at topological distance 3
4639	F03[O-Si]	Frequency of O – Si at topological distance 3
4640	F03[O-X]	Frequency of O – X at topological distance 3
4641	F03[S-S]	Frequency of S – S at topological distance 3
4642	F03[S-P]	Frequency of S – P at topological distance 3
4643	F03[S-F]	Frequency of S – F at topological distance 3
4644	F03[S-Cl]	Frequency of S – Cl at topological distance 3
4645	F03[S-Br]	Frequency of S – Br at topological distance 3
4646	F03[S-I]	Frequency of S – I at topological distance 3
4647	F03[S-B]	Frequency of S – B at topological distance 3
4648	F03[S-Si]	Frequency of S – Si at topological distance 3
4649	F03[S-X]	Frequency of S – X at topological distance 3
4650	F03[P-P]	Frequency of P – P at topological distance 3
4651	F03[P-F]	Frequency of P – F at topological distance 3
4652	F03[P-Cl]	Frequency of P – Cl at topological distance 3
4653	F03[P-Br]	Frequency of P – Br at topological distance 3
4654	F03[P-I]	Frequency of P – I at topological distance 3
4655	F03[P-B]	Frequency of P – B at topological distance 3
4656	F03[P-Si]	Frequency of P – Si at topological distance 3
4657	F03[P-X]	Frequency of P – X at topological distance 3
4658	F03[F-F]	Frequency of F – F at topological distance 3
4659	F03[F-Cl]	Frequency of F – Cl at topological distance 3
4660	F03[F-Br]	Frequency of F – Br at topological distance 3
4661	F03[F-I]	Frequency of F – I at topological distance 3
4662	F03[F-B]	Frequency of F – B at topological distance 3
4663	F03[F-Si]	Frequency of F – Si at topological distance 3
4664	F03[F-X]	Frequency of F – X at topological distance 3
4665	F03[Cl-Cl]	Frequency of Cl – Cl at topological distance 3
4666	F03[Cl-Br]	Frequency of Cl – Br at topological distance 3
4667	F03[Cl-I]	Frequency of Cl – I at topological distance 3
4668	F03[Cl-B]	Frequency of Cl – B at topological distance 3
4669	F03[Cl-Si]	Frequency of Cl – Si at topological distance 3
4670	F03[Cl-X]	Frequency of Cl – X at topological distance 3
4671	F03[Br-Br]	Frequency of Br – Br at topological distance 3
4672	F03[Br-I]	Frequency of Br – I at topological distance 3
4673	F03[Br-B]	Frequency of Br – B at topological distance 3
4674	F03[Br-Si]	Frequency of Br – Si at topological distance 3
4675	F03[Br-X]	Frequency of Br – X at topological distance 3
4676	F03[I-I]	Frequency of I – I at topological distance 3
4677	F03[I-B]	Frequency of I – B at topological distance 3
4678	F03[I-Si]	Frequency of I – Si at topological distance 3
4679	F03[I-X]	Frequency of I – X at topological distance 3
4680	F03[B-B]	Frequency of B – B at topological distance 3
4681	F03[B-Si]	Frequency of B – Si at topological distance 3
4682	F03[B-X]	Frequency of B – X at topological distance 3
4683	F03[Si-Si]	Frequency of Si – Si at topological distance 3
4684	F03[Si-X]	Frequency of Si – X at topological distance 3
4685	F03[X-X]	Frequency of X – X at topological distance 3
4686	F04[C-C]	Frequency of C – C at topological distance 4
4687	F04[C-N]	Frequency of C – N at topological distance 4
4688	F04[C-O]	Frequency of C – O at topological distance 4
4689	F04[C-S]	Frequency of C – S at topological distance 4
4690	F04[C-P]	Frequency of C – P at topological distance 4
4691	F04[C-F]	Frequency of C – F at topological distance 4
4692	F04[C-Cl]	Frequency of C – Cl at topological distance 4
4693	F04[C-Br]	Frequency of C – Br at topological distance 4
4694	F04[C-I]	Frequency of C – I at topological distance 4
4695	F04[C-B]	Frequency of C – B at topological distance 4
4696	F04[C-Si]	Frequency of C – Si at topological distance 4
4697	F04[C-X]	Frequency of C – X at topological distance 4
4698	F04[N-N]	Frequency of N – N at topological distance 4
4699	F04[N-O]	Frequency of N – O at topological distance 4
4700	F04[N-S]	Frequency of N – S at topological distance 4
4701	F04[N-P]	Frequency of N – P at topological distance 4
4702	F04[N-F]	Frequency of N – F at topological distance 4
4703	F04[N-Cl]	Frequency of N – Cl at topological distance 4
4704	F04[N-Br]	Frequency of N – Br at topological distance 4
4705	F04[N-I]	Frequency of N – I at topological distance 4
4706	F04[N-B]	Frequency of N – B at topological distance 4
4707	F04[N-Si]	Frequency of N – Si at topological distance 4
4708	F04[N-X]	Frequency of N – X at topological distance 4
4709	F04[O-O]	Frequency of O – O at topological distance 4
4710	F04[O-S]	Frequency of O – S at topological distance 4
4711	F04[O-P]	Frequency of O – P at topological distance 4
4712	F04[O-F]	Frequency of O – F at topological distance 4
4713	F04[O-Cl]	Frequency of O – Cl at topological distance 4
4714	F04[O-Br]	Frequency of O – Br at topological distance 4
4715	F04[O-I]	Frequency of O – I at topological distance 4
4716	F04[O-B]	Frequency of O – B at topological distance 4
4717	F04[O-Si]	Frequency of O – Si at topological distance 4
4718	F04[O-X]	Frequency of O – X at topological distance 4
4719	F04[S-S]	Frequency of S – S at topological distance 4
4720	F04[S-P]	Frequency of S – P at topological distance 4
4721	F04[S-F]	Frequency of S – F at topological distance 4
4722	F04[S-Cl]	Frequency of S – Cl at topological distance 4
4723	F04[S-Br]	Frequency of S – Br at topological distance 4
4724	F04[S-I]	Frequency of S – I at topological distance 4
4725	F04[S-B]	Frequency of S – B at topological distance 4
4726	F04[S-Si]	Frequency of S – Si at topological distance 4
4727	F04[S-X]	Frequency of S – X at topological distance 4
4728	F04[P-P]	Frequency of P – P at topological distance 4
4729	F04[P-F]	Frequency of P – F at topological distance 4
4730	F04[P-Cl]	Frequency of P – Cl at topological distance 4
4731	F04[P-Br]	Frequency of P – Br at topological distance 4
4732	F04[P-I]	Frequency of P – I at topological distance 4
4733	F04[P-B]	Frequency of P – B at topological distance 4
4734	F04[P-Si]	Frequency of P – Si at topological distance 4
4735	F04[P-X]	Frequency of P – X at topological distance 4
4736	F04[F-F]	Frequency of F – F at topological distance 4
4737	F04[F-Cl]	Frequency of F – Cl at topological distance 4
4738	F04[F-Br]	Frequency of F – Br at topological distance 4
4739	F04[F-I]	Frequency of F – I at topological distance 4
4740	F04[F-B]	Frequency of F – B at topological distance 4
4741	F04[F-Si]	Frequency of F – Si at topological distance 4
4742	F04[F-X]	Frequency of F – X at topological distance 4
4743	F04[Cl-Cl]	Frequency of Cl – Cl at topological distance 4
4744	F04[Cl-Br]	Frequency of Cl – Br at topological distance 4
4745	F04[Cl-I]	Frequency of Cl – I at topological distance 4
4746	F04[Cl-B]	Frequency of Cl – B at topological distance 4
4747	F04[Cl-Si]	Frequency of Cl – Si at topological distance 4
4748	F04[Cl-X]	Frequency of Cl – X at topological distance 4
4749	F04[Br-Br]	Frequency of Br – Br at topological distance 4
4750	F04[Br-I]	Frequency of Br – I at topological distance 4
4751	F04[Br-B]	Frequency of Br – B at topological distance 4
4752	F04[Br-Si]	Frequency of Br – Si at topological distance 4
4753	F04[Br-X]	Frequency of Br – X at topological distance 4
4754	F04[I-I]	Frequency of I – I at topological distance 4
4755	F04[I-B]	Frequency of I – B at topological distance 4
4756	F04[I-Si]	Frequency of I – Si at topological distance 4
4757	F04[I-X]	Frequency of I – X at topological distance 4
4758	F04[B-B]	Frequency of B – B at topological distance 4
4759	F04[B-Si]	Frequency of B – Si at topological distance 4
4760	F04[B-X]	Frequency of B – X at topological distance 4
4761	F04[Si-Si]	Frequency of Si – Si at topological distance 4
4762	F04[Si-X]	Frequency of Si – X at topological distance 4
4763	F04[X-X]	Frequency of X – X at topological distance 4
4764	F05[C-C]	Frequency of C – C at topological distance 5
4765	F05[C-N]	Frequency of C – N at topological distance 5
4766	F05[C-O]	Frequency of C – O at topological distance 5
4767	F05[C-S]	Frequency of C – S at topological distance 5
4768	F05[C-P]	Frequency of C – P at topological distance 5
4769	F05[C-F]	Frequency of C – F at topological distance 5
4770	F05[C-Cl]	Frequency of C – Cl at topological distance 5
4771	F05[C-Br]	Frequency of C – Br at topological distance 5
4772	F05[C-I]	Frequency of C – I at topological distance 5
4773	F05[C-B]	Frequency of C – B at topological distance 5
4774	F05[C-Si]	Frequency of C – Si at topological distance 5
4775	F05[C-X]	Frequency of C – X at topological distance 5
4776	F05[N-N]	Frequency of N – N at topological distance 5
4777	F05[N-O]	Frequency of N – O at topological distance 5
4778	F05[N-S]	Frequency of N – S at topological distance 5
4779	F05[N-P]	Frequency of N – P at topological distance 5
4780	F05[N-F]	Frequency of N – F at topological distance 5
4781	F05[N-Cl]	Frequency of N – Cl at topological distance 5
4782	F05[N-Br]	Frequency of N – Br at topological distance 5
4783	F05[N-I]	Frequency of N – I at topological distance 5
4784	F05[N-B]	Frequency of N – B at topological distance 5
4785	F05[N-Si]	Frequency of N – Si at topological distance 5
4786	F05[N-X]	Frequency of N – X at topological distance 5
4787	F05[O-O]	Frequency of O – O at topological distance 5
4788	F05[O-S]	Frequency of O – S at topological distance 5
4789	F05[O-P]	Frequency of O – P at topological distance 5
4790	F05[O-F]	Frequency of O – F at topological distance 5
4791	F05[O-Cl]	Frequency of O – Cl at topological distance 5
4792	F05[O-Br]	Frequency of O – Br at topological distance 5
4793	F05[O-I]	Frequency of O – I at topological distance 5
4794	F05[O-B]	Frequency of O – B at topological distance 5
4795	F05[O-Si]	Frequency of O – Si at topological distance 5
4796	F05[O-X]	Frequency of O – X at topological distance 5
4797	F05[S-S]	Frequency of S – S at topological distance 5
4798	F05[S-P]	Frequency of S – P at topological distance 5
4799	F05[S-F]	Frequency of S – F at topological distance 5
4800	F05[S-Cl]	Frequency of S – Cl at topological distance 5
4801	F05[S-Br]	Frequency of S – Br at topological distance 5
4802	F05[S-I]	Frequency of S – I at topological distance 5
4803	F05[S-B]	Frequency of S – B at topological distance 5
4804	F05[S-Si]	Frequency of S – Si at topological distance 5
4805	F05[S-X]	Frequency of S – X at topological distance 5
4806	F05[P-P]	Frequency of P – P at topological distance 5
4807	F05[P-F]	Frequency of P – F at topological distance 5
4808	F05[P-Cl]	Frequency of P – Cl at topological distance 5
4809	F05[P-Br]	Frequency of P – Br at topological distance 5
4810	F05[P-I]	Frequency of P – I at topological distance 5
4811	F05[P-B]	Frequency of P – B at topological distance 5
4812	F05[P-Si]	Frequency of P – Si at topological distance 5
4813	F05[P-X]	Frequency of P – X at topological distance 5
4814	F05[F-F]	Frequency of F – F at topological distance 5
4815	F05[F-Cl]	Frequency of F – Cl at topological distance 5
4816	F05[F-Br]	Frequency of F – Br at topological distance 5
4817	F05[F-I]	Frequency of F – I at topological distance 5
4818	F05[F-B]	Frequency of F – B at topological distance 5
4819	F05[F-Si]	Frequency of F – Si at topological distance 5
4820	F05[F-X]	Frequency of F – X at topological distance 5
4821	F05[Cl-Cl]	Frequency of Cl – Cl at topological distance 5
4822	F05[Cl-Br]	Frequency of Cl – Br at topological distance 5
4823	F05[Cl-I]	Frequency of Cl – I at topological distance 5
4824	F05[Cl-B]	Frequency of Cl – B at topological distance 5
4825	F05[Cl-Si]	Frequency of Cl – Si at topological distance 5
4826	F05[Cl-X]	Frequency of Cl – X at topological distance 5
4827	F05[Br-Br]	Frequency of Br – Br at topological distance 5
4828	F05[Br-I]	Frequency of Br – I at topological distance 5
4829	F05[Br-B]	Frequency of Br – B at topological distance 5
4830	F05[Br-Si]	Frequency of Br – Si at topological distance 5
4831	F05[Br-X]	Frequency of Br – X at topological distance 5
4832	F05[I-I]	Frequency of I – I at topological distance 5
4833	F05[I-B]	Frequency of I – B at topological distance 5
4834	F05[I-Si]	Frequency of I – Si at topological distance 5
4835	F05[I-X]	Frequency of I – X at topological distance 5
4836	F05[B-B]	Frequency of B – B at topological distance 5
4837	F05[B-Si]	Frequency of B – Si at topological distance 5
4838	F05[B-X]	Frequency of B – X at topological distance 5
4839	F05[Si-Si]	Frequency of Si – Si at topological distance 5
4840	F05[Si-X]	Frequency of Si – X at topological distance 5
4841	F05[X-X]	Frequency of X – X at topological distance 5
4842	F06[C-C]	Frequency of C – C at topological distance 6
4843	F06[C-N]	Frequency of C – N at topological distance 6
4844	F06[C-O]	Frequency of C – O at topological distance 6
4845	F06[C-S]	Frequency of C – S at topological distance 6
4846	F06[C-P]	Frequency of C – P at topological distance 6
4847	F06[C-F]	Frequency of C – F at topological distance 6
4848	F06[C-Cl]	Frequency of C – Cl at topological distance 6
4849	F06[C-Br]	Frequency of C – Br at topological distance 6
4850	F06[C-I]	Frequency of C – I at topological distance 6
4851	F06[C-B]	Frequency of C – B at topological distance 6
4852	F06[C-Si]	Frequency of C – Si at topological distance 6
4853	F06[C-X]	Frequency of C – X at topological distance 6
4854	F06[N-N]	Frequency of N – N at topological distance 6
4855	F06[N-O]	Frequency of N – O at topological distance 6
4856	F06[N-S]	Frequency of N – S at topological distance 6
4857	F06[N-P]	Frequency of N – P at topological distance 6
4858	F06[N-F]	Frequency of N – F at topological distance 6
4859	F06[N-Cl]	Frequency of N – Cl at topological distance 6
4860	F06[N-Br]	Frequency of N – Br at topological distance 6
4861	F06[N-I]	Frequency of N – I at topological distance 6
4862	F06[N-B]	Frequency of N – B at topological distance 6
4863	F06[N-Si]	Frequency of N – Si at topological distance 6
4864	F06[N-X]	Frequency of N – X at topological distance 6
4865	F06[O-O]	Frequency of O – O at topological distance 6
4866	F06[O-S]	Frequency of O – S at topological distance 6
4867	F06[O-P]	Frequency of O – P at topological distance 6
4868	F06[O-F]	Frequency of O – F at topological distance 6
4869	F06[O-Cl]	Frequency of O – Cl at topological distance 6
4870	F06[O-Br]	Frequency of O – Br at topological distance 6
4871	F06[O-I]	Frequency of O – I at topological distance 6
4872	F06[O-B]	Frequency of O – B at topological distance 6
4873	F06[O-Si]	Frequency of O – Si at topological distance 6
4874	F06[O-X]	Frequency of O – X at topological distance 6
4875	F06[S-S]	Frequency of S – S at topological distance 6
4876	F06[S-P]	Frequency of S – P at topological distance 6
4877	F06[S-F]	Frequency of S – F at topological distance 6
4878	F06[S-Cl]	Frequency of S – Cl at topological distance 6
4879	F06[S-Br]	Frequency of S – Br at topological distance 6
4880	F06[S-I]	Frequency of S – I at topological distance 6
4881	F06[S-B]	Frequency of S – B at topological distance 6
4882	F06[S-Si]	Frequency of S – Si at topological distance 6
4883	F06[S-X]	Frequency of S – X at topological distance 6
4884	F06[P-P]	Frequency of P – P at topological distance 6
4885	F06[P-F]	Frequency of P – F at topological distance 6
4886	F06[P-Cl]	Frequency of P – Cl at topological distance 6
4887	F06[P-Br]	Frequency of P – Br at topological distance 6
4888	F06[P-I]	Frequency of P – I at topological distance 6
4889	F06[P-B]	Frequency of P – B at topological distance 6
4890	F06[P-Si]	Frequency of P – Si at topological distance 6
4891	F06[P-X]	Frequency of P – X at topological distance 6
4892	F06[F-F]	Frequency of F – F at topological distance 6
4893	F06[F-Cl]	Frequency of F – Cl at topological distance 6
4894	F06[F-Br]	Frequency of F – Br at topological distance 6
4895	F06[F-I]	Frequency of F – I at topological distance 6
4896	F06[F-B]	Frequency of F – B at topological distance 6
4897	F06[F-Si]	Frequency of F – Si at topological distance 6
4898	F06[F-X]	Frequency of F – X at topological distance 6
4899	F06[Cl-Cl]	Frequency of Cl – Cl at topological distance 6
4900	F06[Cl-Br]	Frequency of Cl – Br at topological distance 6
4901	F06[Cl-I]	Frequency of Cl – I at topological distance 6
4902	F06[Cl-B]	Frequency of Cl – B at topological distance 6
4903	F06[Cl-Si]	Frequency of Cl – Si at topological distance 6
4904	F06[Cl-X]	Frequency of Cl – X at topological distance 6
4905	F06[Br-Br]	Frequency of Br – Br at topological distance 6
4906	F06[Br-I]	Frequency of Br – I at topological distance 6
4907	F06[Br-B]	Frequency of Br – B at topological distance 6
4908	F06[Br-Si]	Frequency of Br – Si at topological distance 6
4909	F06[Br-X]	Frequency of Br – X at topological distance 6
4910	F06[I-I]	Frequency of I – I at topological distance 6
4911	F06[I-B]	Frequency of I – B at topological distance 6
4912	F06[I-Si]	Frequency of I – Si at topological distance 6
4913	F06[I-X]	Frequency of I – X at topological distance 6
4914	F06[B-B]	Frequency of B – B at topological distance 6
4915	F06[B-Si]	Frequency of B – Si at topological distance 6
4916	F06[B-X]	Frequency of B – X at topological distance 6
4917	F06[Si-Si]	Frequency of Si – Si at topological distance 6
4918	F06[Si-X]	Frequency of Si – X at topological distance 6
4919	F06[X-X]	Frequency of X – X at topological distance 6
4920	F07[C-C]	Frequency of C – C at topological distance 7
4921	F07[C-N]	Frequency of C – N at topological distance 7
4922	F07[C-O]	Frequency of C – O at topological distance 7
4923	F07[C-S]	Frequency of C – S at topological distance 7
4924	F07[C-P]	Frequency of C – P at topological distance 7
4925	F07[C-F]	Frequency of C – F at topological distance 7
4926	F07[C-Cl]	Frequency of C – Cl at topological distance 7
4927	F07[C-Br]	Frequency of C – Br at topological distance 7
4928	F07[C-I]	Frequency of C – I at topological distance 7
4929	F07[C-B]	Frequency of C – B at topological distance 7
4930	F07[C-Si]	Frequency of C – Si at topological distance 7
4931	F07[C-X]	Frequency of C – X at topological distance 7
4932	F07[N-N]	Frequency of N – N at topological distance 7
4933	F07[N-O]	Frequency of N – O at topological distance 7
4934	F07[N-S]	Frequency of N – S at topological distance 7
4935	F07[N-P]	Frequency of N – P at topological distance 7
4936	F07[N-F]	Frequency of N – F at topological distance 7
4937	F07[N-Cl]	Frequency of N – Cl at topological distance 7
4938	F07[N-Br]	Frequency of N – Br at topological distance 7
4939	F07[N-I]	Frequency of N – I at topological distance 7
4940	F07[N-B]	Frequency of N – B at topological distance 7
4941	F07[N-Si]	Frequency of N – Si at topological distance 7
4942	F07[N-X]	Frequency of N – X at topological distance 7
4943	F07[O-O]	Frequency of O – O at topological distance 7
4944	F07[O-S]	Frequency of O – S at topological distance 7
4945	F07[O-P]	Frequency of O – P at topological distance 7
4946	F07[O-F]	Frequency of O – F at topological distance 7
4947	F07[O-Cl]	Frequency of O – Cl at topological distance 7
4948	F07[O-Br]	Frequency of O – Br at topological distance 7
4949	F07[O-I]	Frequency of O – I at topological distance 7
4950	F07[O-B]	Frequency of O – B at topological distance 7
4951	F07[O-Si]	Frequency of O – Si at topological distance 7
4952	F07[O-X]	Frequency of O – X at topological distance 7
4953	F07[S-S]	Frequency of S – S at topological distance 7
4954	F07[S-P]	Frequency of S – P at topological distance 7
4955	F07[S-F]	Frequency of S – F at topological distance 7
4956	F07[S-Cl]	Frequency of S – Cl at topological distance 7
4957	F07[S-Br]	Frequency of S – Br at topological distance 7
4958	F07[S-I]	Frequency of S – I at topological distance 7
4959	F07[S-B]	Frequency of S – B at topological distance 7
4960	F07[S-Si]	Frequency of S – Si at topological distance 7
4961	F07[S-X]	Frequency of S – X at topological distance 7
4962	F07[P-P]	Frequency of P – P at topological distance 7
4963	F07[P-F]	Frequency of P – F at topological distance 7
4964	F07[P-Cl]	Frequency of P – Cl at topological distance 7
4965	F07[P-Br]	Frequency of P – Br at topological distance 7
4966	F07[P-I]	Frequency of P – I at topological distance 7
4967	F07[P-B]	Frequency of P – B at topological distance 7
4968	F07[P-Si]	Frequency of P – Si at topological distance 7
4969	F07[P-X]	Frequency of P – X at topological distance 7
4970	F07[F-F]	Frequency of F – F at topological distance 7
4971	F07[F-Cl]	Frequency of F – Cl at topological distance 7
4972	F07[F-Br]	Frequency of F – Br at topological distance 7
4973	F07[F-I]	Frequency of F – I at topological distance 7
4974	F07[F-B]	Frequency of F – B at topological distance 7
4975	F07[F-Si]	Frequency of F – Si at topological distance 7
4976	F07[F-X]	Frequency of F – X at topological distance 7
4977	F07[Cl-Cl]	Frequency of Cl – Cl at topological distance 7
4978	F07[Cl-Br]	Frequency of Cl – Br at topological distance 7
4979	F07[Cl-I]	Frequency of Cl – I at topological distance 7
4980	F07[Cl-B]	Frequency of Cl – B at topological distance 7
4981	F07[Cl-Si]	Frequency of Cl – Si at topological distance 7
4982	F07[Cl-X]	Frequency of Cl – X at topological distance 7
4983	F07[Br-Br]	Frequency of Br – Br at topological distance 7
4984	F07[Br-I]	Frequency of Br – I at topological distance 7
4985	F07[Br-B]	Frequency of Br – B at topological distance 7
4986	F07[Br-Si]	Frequency of Br – Si at topological distance 7
4987	F07[Br-X]	Frequency of Br – X at topological distance 7
4988	F07[I-I]	Frequency of I – I at topological distance 7
4989	F07[I-B]	Frequency of I – B at topological distance 7
4990	F07[I-Si]	Frequency of I – Si at topological distance 7
4991	F07[I-X]	Frequency of I – X at topological distance 7
4992	F07[B-B]	Frequency of B – B at topological distance 7
4993	F07[B-Si]	Frequency of B – Si at topological distance 7
4994	F07[B-X]	Frequency of B – X at topological distance 7
4995	F07[Si-Si]	Frequency of Si – Si at topological distance 7
4996	F07[Si-X]	Frequency of Si – X at topological distance 7
4997	F07[X-X]	Frequency of X – X at topological distance 7
4998	F08[C-C]	Frequency of C – C at topological distance 8
4999	F08[C-N]	Frequency of C – N at topological distance 8
5000	F08[C-O]	Frequency of C – O at topological distance 8
5001	F08[C-S]	Frequency of C – S at topological distance 8
5002	F08[C-P]	Frequency of C – P at topological distance 8
5003	F08[C-F]	Frequency of C – F at topological distance 8
5004	F08[C-Cl]	Frequency of C – Cl at topological distance 8
5005	F08[C-Br]	Frequency of C – Br at topological distance 8
5006	F08[C-I]	Frequency of C – I at topological distance 8
5007	F08[C-B]	Frequency of C – B at topological distance 8
5008	F08[C-Si]	Frequency of C – Si at topological distance 8
5009	F08[C-X]	Frequency of C – X at topological distance 8
5010	F08[N-N]	Frequency of N – N at topological distance 8
5011	F08[N-O]	Frequency of N – O at topological distance 8
5012	F08[N-S]	Frequency of N – S at topological distance 8
5013	F08[N-P]	Frequency of N – P at topological distance 8
5014	F08[N-F]	Frequency of N – F at topological distance 8
5015	F08[N-Cl]	Frequency of N – Cl at topological distance 8
5016	F08[N-Br]	Frequency of N – Br at topological distance 8
5017	F08[N-I]	Frequency of N – I at topological distance 8
5018	F08[N-B]	Frequency of N – B at topological distance 8
5019	F08[N-Si]	Frequency of N – Si at topological distance 8
5020	F08[N-X]	Frequency of N – X at topological distance 8
5021	F08[O-O]	Frequency of O – O at topological distance 8
5022	F08[O-S]	Frequency of O – S at topological distance 8
5023	F08[O-P]	Frequency of O – P at topological distance 8
5024	F08[O-F]	Frequency of O – F at topological distance 8
5025	F08[O-Cl]	Frequency of O – Cl at topological distance 8
5026	F08[O-Br]	Frequency of O – Br at topological distance 8
5027	F08[O-I]	Frequency of O – I at topological distance 8
5028	F08[O-B]	Frequency of O – B at topological distance 8
5029	F08[O-Si]	Frequency of O – Si at topological distance 8
5030	F08[O-X]	Frequency of O – X at topological distance 8
5031	F08[S-S]	Frequency of S – S at topological distance 8
5032	F08[S-P]	Frequency of S – P at topological distance 8
5033	F08[S-F]	Frequency of S – F at topological distance 8
5034	F08[S-Cl]	Frequency of S – Cl at topological distance 8
5035	F08[S-Br]	Frequency of S – Br at topological distance 8
5036	F08[S-I]	Frequency of S – I at topological distance 8
5037	F08[S-B]	Frequency of S – B at topological distance 8
5038	F08[S-Si]	Frequency of S – Si at topological distance 8
5039	F08[S-X]	Frequency of S – X at topological distance 8
5040	F08[P-P]	Frequency of P – P at topological distance 8
5041	F08[P-F]	Frequency of P – F at topological distance 8
5042	F08[P-Cl]	Frequency of P – Cl at topological distance 8
5043	F08[P-Br]	Frequency of P – Br at topological distance 8
5044	F08[P-I]	Frequency of P – I at topological distance 8
5045	F08[P-B]	Frequency of P – B at topological distance 8
5046	F08[P-Si]	Frequency of P – Si at topological distance 8
5047	F08[P-X]	Frequency of P – X at topological distance 8
5048	F08[F-F]	Frequency of F – F at topological distance 8
5049	F08[F-Cl]	Frequency of F – Cl at topological distance 8
5050	F08[F-Br]	Frequency of F – Br at topological distance 8
5051	F08[F-I]	Frequency of F – I at topological distance 8
5052	F08[F-B]	Frequency of F – B at topological distance 8
5053	F08[F-Si]	Frequency of F – Si at topological distance 8
5054	F08[F-X]	Frequency of F – X at topological distance 8
5055	F08[Cl-Cl]	Frequency of Cl – Cl at topological distance 8
5056	F08[Cl-Br]	Frequency of Cl – Br at topological distance 8
5057	F08[Cl-I]	Frequency of Cl – I at topological distance 8
5058	F08[Cl-B]	Frequency of Cl – B at topological distance 8
5059	F08[Cl-Si]	Frequency of Cl – Si at topological distance 8
5060	F08[Cl-X]	Frequency of Cl – X at topological distance 8
5061	F08[Br-Br]	Frequency of Br – Br at topological distance 8
5062	F08[Br-I]	Frequency of Br – I at topological distance 8
5063	F08[Br-B]	Frequency of Br – B at topological distance 8
5064	F08[Br-Si]	Frequency of Br – Si at topological distance 8
5065	F08[Br-X]	Frequency of Br – X at topological distance 8
5066	F08[I-I]	Frequency of I – I at topological distance 8
5067	F08[I-B]	Frequency of I – B at topological distance 8
5068	F08[I-Si]	Frequency of I – Si at topological distance 8
5069	F08[I-X]	Frequency of I – X at topological distance 8
5070	F08[B-B]	Frequency of B – B at topological distance 8
5071	F08[B-Si]	Frequency of B – Si at topological distance 8
5072	F08[B-X]	Frequency of B – X at topological distance 8
5073	F08[Si-Si]	Frequency of Si – Si at topological distance 8
5074	F08[Si-X]	Frequency of Si – X at topological distance 8
5075	F08[X-X]	Frequency of X – X at topological distance 8
5076	F09[C-C]	Frequency of C – C at topological distance 9
5077	F09[C-N]	Frequency of C – N at topological distance 9
5078	F09[C-O]	Frequency of C – O at topological distance 9
5079	F09[C-S]	Frequency of C – S at topological distance 9
5080	F09[C-P]	Frequency of C – P at topological distance 9
5081	F09[C-F]	Frequency of C – F at topological distance 9
5082	F09[C-Cl]	Frequency of C – Cl at topological distance 9
5083	F09[C-Br]	Frequency of C – Br at topological distance 9
5084	F09[C-I]	Frequency of C – I at topological distance 9
5085	F09[C-B]	Frequency of C – B at topological distance 9
5086	F09[C-Si]	Frequency of C – Si at topological distance 9
5087	F09[C-X]	Frequency of C – X at topological distance 9
5088	F09[N-N]	Frequency of N – N at topological distance 9
5089	F09[N-O]	Frequency of N – O at topological distance 9
5090	F09[N-S]	Frequency of N – S at topological distance 9
5091	F09[N-P]	Frequency of N – P at topological distance 9
5092	F09[N-F]	Frequency of N – F at topological distance 9
5093	F09[N-Cl]	Frequency of N – Cl at topological distance 9
5094	F09[N-Br]	Frequency of N – Br at topological distance 9
5095	F09[N-I]	Frequency of N – I at topological distance 9
5096	F09[N-B]	Frequency of N – B at topological distance 9
5097	F09[N-Si]	Frequency of N – Si at topological distance 9
5098	F09[N-X]	Frequency of N – X at topological distance 9
5099	F09[O-O]	Frequency of O – O at topological distance 9
5100	F09[O-S]	Frequency of O – S at topological distance 9
5101	F09[O-P]	Frequency of O – P at topological distance 9
5102	F09[O-F]	Frequency of O – F at topological distance 9
5103	F09[O-Cl]	Frequency of O – Cl at topological distance 9
5104	F09[O-Br]	Frequency of O – Br at topological distance 9
5105	F09[O-I]	Frequency of O – I at topological distance 9
5106	F09[O-B]	Frequency of O – B at topological distance 9
5107	F09[O-Si]	Frequency of O – Si at topological distance 9
5108	F09[O-X]	Frequency of O – X at topological distance 9
5109	F09[S-S]	Frequency of S – S at topological distance 9
5110	F09[S-P]	Frequency of S – P at topological distance 9
5111	F09[S-F]	Frequency of S – F at topological distance 9
5112	F09[S-Cl]	Frequency of S – Cl at topological distance 9
5113	F09[S-Br]	Frequency of S – Br at topological distance 9
5114	F09[S-I]	Frequency of S – I at topological distance 9
5115	F09[S-B]	Frequency of S – B at topological distance 9
5116	F09[S-Si]	Frequency of S – Si at topological distance 9
5117	F09[S-X]	Frequency of S – X at topological distance 9
5118	F09[P-P]	Frequency of P – P at topological distance 9
5119	F09[P-F]	Frequency of P – F at topological distance 9
5120	F09[P-Cl]	Frequency of P – Cl at topological distance 9
5121	F09[P-Br]	Frequency of P – Br at topological distance 9
5122	F09[P-I]	Frequency of P – I at topological distance 9
5123	F09[P-B]	Frequency of P – B at topological distance 9
5124	F09[P-Si]	Frequency of P – Si at topological distance 9
5125	F09[P-X]	Frequency of P – X at topological distance 9
5126	F09[F-F]	Frequency of F – F at topological distance 9
5127	F09[F-Cl]	Frequency of F – Cl at topological distance 9
5128	F09[F-Br]	Frequency of F – Br at topological distance 9
5129	F09[F-I]	Frequency of F – I at topological distance 9
5130	F09[F-B]	Frequency of F – B at topological distance 9
5131	F09[F-Si]	Frequency of F – Si at topological distance 9
5132	F09[F-X]	Frequency of F – X at topological distance 9
5133	F09[Cl-Cl]	Frequency of Cl – Cl at topological distance 9
5134	F09[Cl-Br]	Frequency of Cl – Br at topological distance 9
5135	F09[Cl-I]	Frequency of Cl – I at topological distance 9
5136	F09[Cl-B]	Frequency of Cl – B at topological distance 9
5137	F09[Cl-Si]	Frequency of Cl – Si at topological distance 9
5138	F09[Cl-X]	Frequency of Cl – X at topological distance 9
5139	F09[Br-Br]	Frequency of Br – Br at topological distance 9
5140	F09[Br-I]	Frequency of Br – I at topological distance 9
5141	F09[Br-B]	Frequency of Br – B at topological distance 9
5142	F09[Br-Si]	Frequency of Br – Si at topological distance 9
5143	F09[Br-X]	Frequency of Br – X at topological distance 9
5144	F09[I-I]	Frequency of I – I at topological distance 9
5145	F09[I-B]	Frequency of I – B at topological distance 9
5146	F09[I-Si]	Frequency of I – Si at topological distance 9
5147	F09[I-X]	Frequency of I – X at topological distance 9
5148	F09[B-B]	Frequency of B – B at topological distance 9
5149	F09[B-Si]	Frequency of B – Si at topological distance 9
5150	F09[B-X]	Frequency of B – X at topological distance 9
5151	F09[Si-Si]	Frequency of Si – Si at topological distance 9
5152	F09[Si-X]	Frequency of Si – X at topological distance 9
5153	F09[X-X]	Frequency of X – X at topological distance 9
5154	F10[C-C]	Frequency of C – C at topological distance 10
5155	F10[C-N]	Frequency of C – N at topological distance 10
5156	F10[C-O]	Frequency of C – O at topological distance 10
5157	F10[C-S]	Frequency of C – S at topological distance 10
5158	F10[C-P]	Frequency of C – P at topological distance 10
5159	F10[C-F]	Frequency of C – F at topological distance 10
5160	F10[C-Cl]	Frequency of C – Cl at topological distance 10
5161	F10[C-Br]	Frequency of C – Br at topological distance 10
5162	F10[C-I]	Frequency of C – I at topological distance 10
5163	F10[C-B]	Frequency of C – B at topological distance 10
5164	F10[C-Si]	Frequency of C – Si at topological distance 10
5165	F10[C-X]	Frequency of C – X at topological distance 10
5166	F10[N-N]	Frequency of N – N at topological distance 10
5167	F10[N-O]	Frequency of N – O at topological distance 10
5168	F10[N-S]	Frequency of N – S at topological distance 10
5169	F10[N-P]	Frequency of N – P at topological distance 10
5170	F10[N-F]	Frequency of N – F at topological distance 10
5171	F10[N-Cl]	Frequency of N – Cl at topological distance 10
5172	F10[N-Br]	Frequency of N – Br at topological distance 10
5173	F10[N-I]	Frequency of N – I at topological distance 10
5174	F10[N-B]	Frequency of N – B at topological distance 10
5175	F10[N-Si]	Frequency of N – Si at topological distance 10
5176	F10[N-X]	Frequency of N – X at topological distance 10
5177	F10[O-O]	Frequency of O – O at topological distance 10
5178	F10[O-S]	Frequency of O – S at topological distance 10
5179	F10[O-P]	Frequency of O – P at topological distance 10
5180	F10[O-F]	Frequency of O – F at topological distance 10
5181	F10[O-Cl]	Frequency of O – Cl at topological distance 10
5182	F10[O-Br]	Frequency of O – Br at topological distance 10
5183	F10[O-I]	Frequency of O – I at topological distance 10
5184	F10[O-B]	Frequency of O – B at topological distance 10
5185	F10[O-Si]	Frequency of O – Si at topological distance 10
5186	F10[O-X]	Frequency of O – X at topological distance 10
5187	F10[S-S]	Frequency of S – S at topological distance 10
5188	F10[S-P]	Frequency of S – P at topological distance 10
5189	F10[S-F]	Frequency of S – F at topological distance 10
5190	F10[S-Cl]	Frequency of S – Cl at topological distance 10
5191	F10[S-Br]	Frequency of S – Br at topological distance 10
5192	F10[S-I]	Frequency of S – I at topological distance 10
5193	F10[S-B]	Frequency of S – B at topological distance 10
5194	F10[S-Si]	Frequency of S – Si at topological distance 10
5195	F10[S-X]	Frequency of S – X at topological distance 10
5196	F10[P-P]	Frequency of P – P at topological distance 10
5197	F10[P-F]	Frequency of P – F at topological distance 10
5198	F10[P-Cl]	Frequency of P – Cl at topological distance 10
5199	F10[P-Br]	Frequency of P – Br at topological distance 10
5200	F10[P-I]	Frequency of P – I at topological distance 10
5201	F10[P-B]	Frequency of P – B at topological distance 10
5202	F10[P-Si]	Frequency of P – Si at topological distance 10
5203	F10[P-X]	Frequency of P – X at topological distance 10
5204	F10[F-F]	Frequency of F – F at topological distance 10
5205	F10[F-Cl]	Frequency of F – Cl at topological distance 10
5206	F10[F-Br]	Frequency of F – Br at topological distance 10
5207	F10[F-I]	Frequency of F – I at topological distance 10
5208	F10[F-B]	Frequency of F – B at topological distance 10
5209	F10[F-Si]	Frequency of F – Si at topological distance 10
5210	F10[F-X]	Frequency of F – X at topological distance 10
5211	F10[Cl-Cl]	Frequency of Cl – Cl at topological distance 10
5212	F10[Cl-Br]	Frequency of Cl – Br at topological distance 10
5213	F10[Cl-I]	Frequency of Cl – I at topological distance 10
5214	F10[Cl-B]	Frequency of Cl – B at topological distance 10
5215	F10[Cl-Si]	Frequency of Cl – Si at topological distance 10
5216	F10[Cl-X]	Frequency of Cl – X at topological distance 10
5217	F10[Br-Br]	Frequency of Br – Br at topological distance 10
5218	F10[Br-I]	Frequency of Br – I at topological distance 10
5219	F10[Br-B]	Frequency of Br – B at topological distance 10
5220	F10[Br-Si]	Frequency of Br – Si at topological distance 10
5221	F10[Br-X]	Frequency of Br – X at topological distance 10
5222	F10[I-I]	Frequency of I – I at topological distance 10
5223	F10[I-B]	Frequency of I – B at topological distance 10
5224	F10[I-Si]	Frequency of I – Si at topological distance 10
5225	F10[I-X]	Frequency of I – X at topological distance 10
5226	F10[B-B]	Frequency of B – B at topological distance 10
5227	F10[B-Si]	Frequency of B – Si at topological distance 10
5228	F10[B-X]	Frequency of B – X at topological distance 10
5229	F10[Si-Si]	Frequency of Si – Si at topological distance 10
5230	F10[Si-X]	Frequency of Si – X at topological distance 10
5231	F10[X-X]	Frequency of X – X at topological distance 10

26. 3D Atom Pairs

No.	Name	Description
5232	G(N..N)	sum of geometrical distances between N..N
5233	G(N..O)	sum of geometrical distances between N..O
5234	G(N..S)	sum of geometrical distances between N..S
5235	G(N..P)	sum of geometrical distances between N..P
5236	G(N..F)	sum of geometrical distances between N..F
5237	G(N..Cl)	sum of geometrical distances between N..Cl
5238	G(N..Br)	sum of geometrical distances between N..Br
5239	G(N..I)	sum of geometrical distances between N..I
5240	G(O..O)	sum of geometrical distances between O..O
5241	G(O..S)	sum of geometrical distances between O..S
5242	G(O..P)	sum of geometrical distances between O..P
5243	G(O..F)	sum of geometrical distances between O..F
5244	G(O..Cl)	sum of geometrical distances between O..Cl
5245	G(O..Br)	sum of geometrical distances between O..Br
5246	G(O..I)	sum of geometrical distances between O..I
5247	G(S..S)	sum of geometrical distances between S..S
5248	G(S..P)	sum of geometrical distances between S..P
5249	G(S..F)	sum of geometrical distances between S..F
5250	G(S..Cl)	sum of geometrical distances between S..Cl
5251	G(S..Br)	sum of geometrical distances between S..Br
5252	G(S..I)	sum of geometrical distances between S..I
5253	G(P..P)	sum of geometrical distances between P..P
5254	G(P..F)	sum of geometrical distances between P..F
5255	G(P..Cl)	sum of geometrical distances between P..Cl
5256	G(P..Br)	sum of geometrical distances between P..Br
5257	G(P..I)	sum of geometrical distances between P..I
5258	G(F..F)	sum of geometrical distances between F..F
5259	G(F..Cl)	sum of geometrical distances between F..Cl
5260	G(F..Br)	sum of geometrical distances between F..Br
5261	G(F..I)	sum of geometrical distances between F..I
5262	G(Cl..Cl)	sum of geometrical distances between Cl..Cl
5263	G(Cl..Br)	sum of geometrical distances between Cl..Br
5264	G(Cl..I)	sum of geometrical distances between Cl..I
5265	G(Br..Br)	sum of geometrical distances between Br..Br
5266	G(Br..I)	sum of geometrical distances between Br..I
5267	G(I..I)	sum of geometrical distances between I..I

27. Charge descriptors

No.	Name	Description
5268	qpmax	maximum positive charge
5269	qnmax	maximum negative charge
5270	Qpos	total positive charge
5271	Qneg	total negative charge
5272	Qtot	total absolute charge (electronic charge index – ECI)
5273	Qmean	mean absolute charge (charge polarization)
5274	Q2	total squared charge
5275	RPCG	relative positive charge
5276	RNCG	relative negative charge
5277	SPP	submolecular polarity parameter
5278	TE1	topographic electronic descriptor
5279	TE2	topographic electronic descriptor (bond resctricted)
5280	PCWTE1	partial charge weighted topological electronic index
5281	PCWTE2	partial charge weighted topological electronic index (bond resctricted)
5282	LDI	local dipole index

28. Molecular properties

No.	Name	Description
5283	Uc	unsaturation count
5284	Ui	unsaturation index
5285	Unsat	Unsat index
5286	Hy	hydrophilic factor
5287	AMR	Ghose-Crippen molar refractivity
5288	MR99	Wildmann-Crippen molar refractivity
5289	MRcons	Molar refractivity (consensus)
5290	TPSA(NO)	topological polar surface area using N,O polar contributions
5291	TPSA(Tot)	topological polar surface area using N,O,S,P polar contributions
5292	TPSA_efficiency	Polar surface area-molecular size ratio
5293	MLOGP	Moriguchi octanol-water partition coeff. (logP)
5294	MLOGP2	squared Moriguchi octanol-water partition coeff. (logP^2)
5295	ALOGP	Ghose-Crippen octanol-water partition coeff. (logP)
5296	ALOGP2	squared Ghose-Crippen octanol-water partition coeff. (logP^2)
5297	LOGP99	Wildmann-Crippen octanol-water partition coeff. (logP)
5298	LOGPcons	Octanol-water partition coeff. (logP) (consensus)
5299	ESOL	Estimated SOLubility (logS) for aqueous solubility using LOGPcons
5300	SAtot	total surface area from P_VSA-like descriptors
5301	SAacc	surface area of acceptor atoms from P_VSA-like descriptors
5302	SAdon	surface area of donor atoms from P_VSA-like descriptors
5303	SAvdwDCLM	van der Waals surface area using DCLM method
5304	Vx	McGowan volume
5305	VvdwMG	van der Waals volume from McGowan volume
5306	VvdwZAZ	van der Waals volume from Zhao-Abraham-Zissimos equation
5307	VvdwDCLM	van der Waals volume using DCLM method
5308	DensityZAZ	Molecular mass density based on VvdwZAZ
5309	DensityDCLM	Molecular mass density based on DCLM
5310	PDI	packing density index
5311	BLTF96	Verhaar Fish base-line toxicity from MLOGP (mmol/l)
5312	BLTD48	Verhaar Daphnia base-line toxicity from MLOGP (mmol/l)
5313	BLTA96	Verhaar Algae base-line toxicity from MLOGP (mmol/l)
5314	SAscore	Synthetic Accessibility score
5315	PBF	Plane of best fit
5316	BPI_LOGP	Balanced Permeability Index (based on LOGP)

29. Drug-like indices

No.	Name	Description
5317	Ro5	Lipinski Rule of 5
5318	cRo5	Complementary Lipinski Alert index
5319	DLS_01	modified drug-like score from Lipinski (4 rules)
5320	DLS_02	modified drug-like score from Oprea et al. (6 rules)
5321	DLS_03	modified drug-like score from Walters et al. (6 rules)
5322	DLS_04	modified drug-like score from Chen et al. (7 rules)
5323	DLS_05	modified drug-like score from Zheng et al. (2 rules)
5324	DLS_06	modified drug-like score from Rishton (6 rules)
5325	DLS_07	modified drug-like score from Veber et al. (2 rules)
5326	DLS_cons	DRAGON consensus drug-like score
5327	LLS_01	modified lead-like score from Congreve et al. (6 rules) – (rule of three (Ro3))
5328	LLS_02	modified lead-like score from Monge et al. (8 rules)
5329	CMC-80	Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80%
5330	CMC-50	Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50%
5331	Inflammat-80	Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
5332	Inflammat-50	Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
5333	Depressant-80	Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
5334	Depressant-50	Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
5335	Psychotic-80	Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
5336	Psychotic-50	Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
5337	Hypertens-80	Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
5338	Hypertens-50	Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
5339	Hypnotic-80	Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
5340	Hypnotic-50	Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
5341	Neoplastic-80	Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
5342	Neoplastic-50	Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
5343	Infective-80	Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
5344	Infective-50	Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
5345	QEDu	Quantitative Estimation of Drug-likeness (unweighted)
5346	QED	Quantitative Estimation of Drug-likeness

30. CATS 3D descriptors

No.	Name	Description
5347	CATS3D_00_DD	CATS3D Donor-Donor BIN 00 (0.000 – 1.000 Å)
5348	CATS3D_01_DD	CATS3D Donor-Donor BIN 01 (1.000 – 2.000 Å)
5349	CATS3D_02_DD	CATS3D Donor-Donor BIN 02 (2.000 – 3.000 Å)
5350	CATS3D_03_DD	CATS3D Donor-Donor BIN 03 (3.000 – 4.000 Å)
5351	CATS3D_04_DD	CATS3D Donor-Donor BIN 04 (4.000 – 5.000 Å)
5352	CATS3D_05_DD	CATS3D Donor-Donor BIN 05 (5.000 – 6.000 Å)
5353	CATS3D_06_DD	CATS3D Donor-Donor BIN 06 (6.000 – 7.000 Å)
5354	CATS3D_07_DD	CATS3D Donor-Donor BIN 07 (7.000 – 8.000 Å)
5355	CATS3D_08_DD	CATS3D Donor-Donor BIN 08 (8.000 – 9.000 Å)
5356	CATS3D_09_DD	CATS3D Donor-Donor BIN 09 (9.000 – 10.000 Å)
5357	CATS3D_10_DD	CATS3D Donor-Donor BIN 10 (10.000 – 11.000 Å)
5358	CATS3D_11_DD	CATS3D Donor-Donor BIN 11 (11.000 – 12.000 Å)
5359	CATS3D_12_DD	CATS3D Donor-Donor BIN 12 (12.000 – 13.000 Å)
5360	CATS3D_13_DD	CATS3D Donor-Donor BIN 13 (13.000 – 14.000 Å)
5361	CATS3D_14_DD	CATS3D Donor-Donor BIN 14 (14.000 – 15.000 Å)
5362	CATS3D_15_DD	CATS3D Donor-Donor BIN 15 (15.000 – 16.000 Å)
5363	CATS3D_16_DD	CATS3D Donor-Donor BIN 16 (16.000 – 17.000 Å)
5364	CATS3D_17_DD	CATS3D Donor-Donor BIN 17 (17.000 – 18.000 Å)
5365	CATS3D_18_DD	CATS3D Donor-Donor BIN 18 (18.000 – 19.000 Å)
5366	CATS3D_19_DD	CATS3D Donor-Donor BIN 19 (19.000 – 20.000 Å)
5367	CATS3D_00_DA	CATS3D Donor-Acceptor BIN 00 (0.000 – 1.000 Å)
5368	CATS3D_01_DA	CATS3D Donor-Acceptor BIN 01 (1.000 – 2.000 Å)
5369	CATS3D_02_DA	CATS3D Donor-Acceptor BIN 02 (2.000 – 3.000 Å)
5370	CATS3D_03_DA	CATS3D Donor-Acceptor BIN 03 (3.000 – 4.000 Å)
5371	CATS3D_04_DA	CATS3D Donor-Acceptor BIN 04 (4.000 – 5.000 Å)
5372	CATS3D_05_DA	CATS3D Donor-Acceptor BIN 05 (5.000 – 6.000 Å)
5373	CATS3D_06_DA	CATS3D Donor-Acceptor BIN 06 (6.000 – 7.000 Å)
5374	CATS3D_07_DA	CATS3D Donor-Acceptor BIN 07 (7.000 – 8.000 Å)
5375	CATS3D_08_DA	CATS3D Donor-Acceptor BIN 08 (8.000 – 9.000 Å)
5376	CATS3D_09_DA	CATS3D Donor-Acceptor BIN 09 (9.000 – 10.000 Å)
5377	CATS3D_10_DA	CATS3D Donor-Acceptor BIN 10 (10.000 – 11.000 Å)
5378	CATS3D_11_DA	CATS3D Donor-Acceptor BIN 11 (11.000 – 12.000 Å)
5379	CATS3D_12_DA	CATS3D Donor-Acceptor BIN 12 (12.000 – 13.000 Å)
5380	CATS3D_13_DA	CATS3D Donor-Acceptor BIN 13 (13.000 – 14.000 Å)
5381	CATS3D_14_DA	CATS3D Donor-Acceptor BIN 14 (14.000 – 15.000 Å)
5382	CATS3D_15_DA	CATS3D Donor-Acceptor BIN 15 (15.000 – 16.000 Å)
5383	CATS3D_16_DA	CATS3D Donor-Acceptor BIN 16 (16.000 – 17.000 Å)
5384	CATS3D_17_DA	CATS3D Donor-Acceptor BIN 17 (17.000 – 18.000 Å)
5385	CATS3D_18_DA	CATS3D Donor-Acceptor BIN 18 (18.000 – 19.000 Å)
5386	CATS3D_19_DA	CATS3D Donor-Acceptor BIN 19 (19.000 – 20.000 Å)
5387	CATS3D_00_DP	CATS3D Donor-Positive BIN 00 (0.000 – 1.000 Å)
5388	CATS3D_01_DP	CATS3D Donor-Positive BIN 01 (1.000 – 2.000 Å)
5389	CATS3D_02_DP	CATS3D Donor-Positive BIN 02 (2.000 – 3.000 Å)
5390	CATS3D_03_DP	CATS3D Donor-Positive BIN 03 (3.000 – 4.000 Å)
5391	CATS3D_04_DP	CATS3D Donor-Positive BIN 04 (4.000 – 5.000 Å)
5392	CATS3D_05_DP	CATS3D Donor-Positive BIN 05 (5.000 – 6.000 Å)
5393	CATS3D_06_DP	CATS3D Donor-Positive BIN 06 (6.000 – 7.000 Å)
5394	CATS3D_07_DP	CATS3D Donor-Positive BIN 07 (7.000 – 8.000 Å)
5395	CATS3D_08_DP	CATS3D Donor-Positive BIN 08 (8.000 – 9.000 Å)
5396	CATS3D_09_DP	CATS3D Donor-Positive BIN 09 (9.000 – 10.000 Å)
5397	CATS3D_10_DP	CATS3D Donor-Positive BIN 10 (10.000 – 11.000 Å)
5398	CATS3D_11_DP	CATS3D Donor-Positive BIN 11 (11.000 – 12.000 Å)
5399	CATS3D_12_DP	CATS3D Donor-Positive BIN 12 (12.000 – 13.000 Å)
5400	CATS3D_13_DP	CATS3D Donor-Positive BIN 13 (13.000 – 14.000 Å)
5401	CATS3D_14_DP	CATS3D Donor-Positive BIN 14 (14.000 – 15.000 Å)
5402	CATS3D_15_DP	CATS3D Donor-Positive BIN 15 (15.000 – 16.000 Å)
5403	CATS3D_16_DP	CATS3D Donor-Positive BIN 16 (16.000 – 17.000 Å)
5404	CATS3D_17_DP	CATS3D Donor-Positive BIN 17 (17.000 – 18.000 Å)
5405	CATS3D_18_DP	CATS3D Donor-Positive BIN 18 (18.000 – 19.000 Å)
5406	CATS3D_19_DP	CATS3D Donor-Positive BIN 19 (19.000 – 20.000 Å)
5407	CATS3D_00_DN	CATS3D Donor-Negative BIN 00 (0.000 – 1.000 Å)
5408	CATS3D_01_DN	CATS3D Donor-Negative BIN 01 (1.000 – 2.000 Å)
5409	CATS3D_02_DN	CATS3D Donor-Negative BIN 02 (2.000 – 3.000 Å)
5410	CATS3D_03_DN	CATS3D Donor-Negative BIN 03 (3.000 – 4.000 Å)
5411	CATS3D_04_DN	CATS3D Donor-Negative BIN 04 (4.000 – 5.000 Å)
5412	CATS3D_05_DN	CATS3D Donor-Negative BIN 05 (5.000 – 6.000 Å)
5413	CATS3D_06_DN	CATS3D Donor-Negative BIN 06 (6.000 – 7.000 Å)
5414	CATS3D_07_DN	CATS3D Donor-Negative BIN 07 (7.000 – 8.000 Å)
5415	CATS3D_08_DN	CATS3D Donor-Negative BIN 08 (8.000 – 9.000 Å)
5416	CATS3D_09_DN	CATS3D Donor-Negative BIN 09 (9.000 – 10.000 Å)
5417	CATS3D_10_DN	CATS3D Donor-Negative BIN 10 (10.000 – 11.000 Å)
5418	CATS3D_11_DN	CATS3D Donor-Negative BIN 11 (11.000 – 12.000 Å)
5419	CATS3D_12_DN	CATS3D Donor-Negative BIN 12 (12.000 – 13.000 Å)
5420	CATS3D_13_DN	CATS3D Donor-Negative BIN 13 (13.000 – 14.000 Å)
5421	CATS3D_14_DN	CATS3D Donor-Negative BIN 14 (14.000 – 15.000 Å)
5422	CATS3D_15_DN	CATS3D Donor-Negative BIN 15 (15.000 – 16.000 Å)
5423	CATS3D_16_DN	CATS3D Donor-Negative BIN 16 (16.000 – 17.000 Å)
5424	CATS3D_17_DN	CATS3D Donor-Negative BIN 17 (17.000 – 18.000 Å)
5425	CATS3D_18_DN	CATS3D Donor-Negative BIN 18 (18.000 – 19.000 Å)
5426	CATS3D_19_DN	CATS3D Donor-Negative BIN 19 (19.000 – 20.000 Å)
5427	CATS3D_00_DL	CATS3D Donor-Lipophilic BIN 00 (0.000 – 1.000 Å)
5428	CATS3D_01_DL	CATS3D Donor-Lipophilic BIN 01 (1.000 – 2.000 Å)
5429	CATS3D_02_DL	CATS3D Donor-Lipophilic BIN 02 (2.000 – 3.000 Å)
5430	CATS3D_03_DL	CATS3D Donor-Lipophilic BIN 03 (3.000 – 4.000 Å)
5431	CATS3D_04_DL	CATS3D Donor-Lipophilic BIN 04 (4.000 – 5.000 Å)
5432	CATS3D_05_DL	CATS3D Donor-Lipophilic BIN 05 (5.000 – 6.000 Å)
5433	CATS3D_06_DL	CATS3D Donor-Lipophilic BIN 06 (6.000 – 7.000 Å)
5434	CATS3D_07_DL	CATS3D Donor-Lipophilic BIN 07 (7.000 – 8.000 Å)
5435	CATS3D_08_DL	CATS3D Donor-Lipophilic BIN 08 (8.000 – 9.000 Å)
5436	CATS3D_09_DL	CATS3D Donor-Lipophilic BIN 09 (9.000 – 10.000 Å)
5437	CATS3D_10_DL	CATS3D Donor-Lipophilic BIN 10 (10.000 – 11.000 Å)
5438	CATS3D_11_DL	CATS3D Donor-Lipophilic BIN 11 (11.000 – 12.000 Å)
5439	CATS3D_12_DL	CATS3D Donor-Lipophilic BIN 12 (12.000 – 13.000 Å)
5440	CATS3D_13_DL	CATS3D Donor-Lipophilic BIN 13 (13.000 – 14.000 Å)
5441	CATS3D_14_DL	CATS3D Donor-Lipophilic BIN 14 (14.000 – 15.000 Å)
5442	CATS3D_15_DL	CATS3D Donor-Lipophilic BIN 15 (15.000 – 16.000 Å)
5443	CATS3D_16_DL	CATS3D Donor-Lipophilic BIN 16 (16.000 – 17.000 Å)
5444	CATS3D_17_DL	CATS3D Donor-Lipophilic BIN 17 (17.000 – 18.000 Å)
5445	CATS3D_18_DL	CATS3D Donor-Lipophilic BIN 18 (18.000 – 19.000 Å)
5446	CATS3D_19_DL	CATS3D Donor-Lipophilic BIN 19 (19.000 – 20.000 Å)
5447	CATS3D_00_AA	CATS3D Acceptor-Acceptor BIN 00 (0.000 – 1.000 Å)
5448	CATS3D_01_AA	CATS3D Acceptor-Acceptor BIN 01 (1.000 – 2.000 Å)
5449	CATS3D_02_AA	CATS3D Acceptor-Acceptor BIN 02 (2.000 – 3.000 Å)
5450	CATS3D_03_AA	CATS3D Acceptor-Acceptor BIN 03 (3.000 – 4.000 Å)
5451	CATS3D_04_AA	CATS3D Acceptor-Acceptor BIN 04 (4.000 – 5.000 Å)
5452	CATS3D_05_AA	CATS3D Acceptor-Acceptor BIN 05 (5.000 – 6.000 Å)
5453	CATS3D_06_AA	CATS3D Acceptor-Acceptor BIN 06 (6.000 – 7.000 Å)
5454	CATS3D_07_AA	CATS3D Acceptor-Acceptor BIN 07 (7.000 – 8.000 Å)
5455	CATS3D_08_AA	CATS3D Acceptor-Acceptor BIN 08 (8.000 – 9.000 Å)
5456	CATS3D_09_AA	CATS3D Acceptor-Acceptor BIN 09 (9.000 – 10.000 Å)
5457	CATS3D_10_AA	CATS3D Acceptor-Acceptor BIN 10 (10.000 – 11.000 Å)
5458	CATS3D_11_AA	CATS3D Acceptor-Acceptor BIN 11 (11.000 – 12.000 Å)
5459	CATS3D_12_AA	CATS3D Acceptor-Acceptor BIN 12 (12.000 – 13.000 Å)
5460	CATS3D_13_AA	CATS3D Acceptor-Acceptor BIN 13 (13.000 – 14.000 Å)
5461	CATS3D_14_AA	CATS3D Acceptor-Acceptor BIN 14 (14.000 – 15.000 Å)
5462	CATS3D_15_AA	CATS3D Acceptor-Acceptor BIN 15 (15.000 – 16.000 Å)
5463	CATS3D_16_AA	CATS3D Acceptor-Acceptor BIN 16 (16.000 – 17.000 Å)
5464	CATS3D_17_AA	CATS3D Acceptor-Acceptor BIN 17 (17.000 – 18.000 Å)
5465	CATS3D_18_AA	CATS3D Acceptor-Acceptor BIN 18 (18.000 – 19.000 Å)
5466	CATS3D_19_AA	CATS3D Acceptor-Acceptor BIN 19 (19.000 – 20.000 Å)
5467	CATS3D_00_AP	CATS3D Acceptor-Positive BIN 00 (0.000 – 1.000 Å)
5468	CATS3D_01_AP	CATS3D Acceptor-Positive BIN 01 (1.000 – 2.000 Å)
5469	CATS3D_02_AP	CATS3D Acceptor-Positive BIN 02 (2.000 – 3.000 Å)
5470	CATS3D_03_AP	CATS3D Acceptor-Positive BIN 03 (3.000 – 4.000 Å)
5471	CATS3D_04_AP	CATS3D Acceptor-Positive BIN 04 (4.000 – 5.000 Å)
5472	CATS3D_05_AP	CATS3D Acceptor-Positive BIN 05 (5.000 – 6.000 Å)
5473	CATS3D_06_AP	CATS3D Acceptor-Positive BIN 06 (6.000 – 7.000 Å)
5474	CATS3D_07_AP	CATS3D Acceptor-Positive BIN 07 (7.000 – 8.000 Å)
5475	CATS3D_08_AP	CATS3D Acceptor-Positive BIN 08 (8.000 – 9.000 Å)
5476	CATS3D_09_AP	CATS3D Acceptor-Positive BIN 09 (9.000 – 10.000 Å)
5477	CATS3D_10_AP	CATS3D Acceptor-Positive BIN 10 (10.000 – 11.000 Å)
5478	CATS3D_11_AP	CATS3D Acceptor-Positive BIN 11 (11.000 – 12.000 Å)
5479	CATS3D_12_AP	CATS3D Acceptor-Positive BIN 12 (12.000 – 13.000 Å)
5480	CATS3D_13_AP	CATS3D Acceptor-Positive BIN 13 (13.000 – 14.000 Å)
5481	CATS3D_14_AP	CATS3D Acceptor-Positive BIN 14 (14.000 – 15.000 Å)
5482	CATS3D_15_AP	CATS3D Acceptor-Positive BIN 15 (15.000 – 16.000 Å)
5483	CATS3D_16_AP	CATS3D Acceptor-Positive BIN 16 (16.000 – 17.000 Å)
5484	CATS3D_17_AP	CATS3D Acceptor-Positive BIN 17 (17.000 – 18.000 Å)
5485	CATS3D_18_AP	CATS3D Acceptor-Positive BIN 18 (18.000 – 19.000 Å)
5486	CATS3D_19_AP	CATS3D Acceptor-Positive BIN 19 (19.000 – 20.000 Å)
5487	CATS3D_00_AN	CATS3D Acceptor-Negative BIN 00 (0.000 – 1.000 Å)
5488	CATS3D_01_AN	CATS3D Acceptor-Negative BIN 01 (1.000 – 2.000 Å)
5489	CATS3D_02_AN	CATS3D Acceptor-Negative BIN 02 (2.000 – 3.000 Å)
5490	CATS3D_03_AN	CATS3D Acceptor-Negative BIN 03 (3.000 – 4.000 Å)
5491	CATS3D_04_AN	CATS3D Acceptor-Negative BIN 04 (4.000 – 5.000 Å)
5492	CATS3D_05_AN	CATS3D Acceptor-Negative BIN 05 (5.000 – 6.000 Å)
5493	CATS3D_06_AN	CATS3D Acceptor-Negative BIN 06 (6.000 – 7.000 Å)
5494	CATS3D_07_AN	CATS3D Acceptor-Negative BIN 07 (7.000 – 8.000 Å)
5495	CATS3D_08_AN	CATS3D Acceptor-Negative BIN 08 (8.000 – 9.000 Å)
5496	CATS3D_09_AN	CATS3D Acceptor-Negative BIN 09 (9.000 – 10.000 Å)
5497	CATS3D_10_AN	CATS3D Acceptor-Negative BIN 10 (10.000 – 11.000 Å)
5498	CATS3D_11_AN	CATS3D Acceptor-Negative BIN 11 (11.000 – 12.000 Å)
5499	CATS3D_12_AN	CATS3D Acceptor-Negative BIN 12 (12.000 – 13.000 Å)
5500	CATS3D_13_AN	CATS3D Acceptor-Negative BIN 13 (13.000 – 14.000 Å)
5501	CATS3D_14_AN	CATS3D Acceptor-Negative BIN 14 (14.000 – 15.000 Å)
5502	CATS3D_15_AN	CATS3D Acceptor-Negative BIN 15 (15.000 – 16.000 Å)
5503	CATS3D_16_AN	CATS3D Acceptor-Negative BIN 16 (16.000 – 17.000 Å)
5504	CATS3D_17_AN	CATS3D Acceptor-Negative BIN 17 (17.000 – 18.000 Å)
5505	CATS3D_18_AN	CATS3D Acceptor-Negative BIN 18 (18.000 – 19.000 Å)
5506	CATS3D_19_AN	CATS3D Acceptor-Negative BIN 19 (19.000 – 20.000 Å)
5507	CATS3D_00_AL	CATS3D Acceptor-Lipophilic BIN 00 (0.000 – 1.000 Å)
5508	CATS3D_01_AL	CATS3D Acceptor-Lipophilic BIN 01 (1.000 – 2.000 Å)
5509	CATS3D_02_AL	CATS3D Acceptor-Lipophilic BIN 02 (2.000 – 3.000 Å)
5510	CATS3D_03_AL	CATS3D Acceptor-Lipophilic BIN 03 (3.000 – 4.000 Å)
5511	CATS3D_04_AL	CATS3D Acceptor-Lipophilic BIN 04 (4.000 – 5.000 Å)
5512	CATS3D_05_AL	CATS3D Acceptor-Lipophilic BIN 05 (5.000 – 6.000 Å)
5513	CATS3D_06_AL	CATS3D Acceptor-Lipophilic BIN 06 (6.000 – 7.000 Å)
5514	CATS3D_07_AL	CATS3D Acceptor-Lipophilic BIN 07 (7.000 – 8.000 Å)
5515	CATS3D_08_AL	CATS3D Acceptor-Lipophilic BIN 08 (8.000 – 9.000 Å)
5516	CATS3D_09_AL	CATS3D Acceptor-Lipophilic BIN 09 (9.000 – 10.000 Å)
5517	CATS3D_10_AL	CATS3D Acceptor-Lipophilic BIN 10 (10.000 – 11.000 Å)
5518	CATS3D_11_AL	CATS3D Acceptor-Lipophilic BIN 11 (11.000 – 12.000 Å)
5519	CATS3D_12_AL	CATS3D Acceptor-Lipophilic BIN 12 (12.000 – 13.000 Å)
5520	CATS3D_13_AL	CATS3D Acceptor-Lipophilic BIN 13 (13.000 – 14.000 Å)
5521	CATS3D_14_AL	CATS3D Acceptor-Lipophilic BIN 14 (14.000 – 15.000 Å)
5522	CATS3D_15_AL	CATS3D Acceptor-Lipophilic BIN 15 (15.000 – 16.000 Å)
5523	CATS3D_16_AL	CATS3D Acceptor-Lipophilic BIN 16 (16.000 – 17.000 Å)
5524	CATS3D_17_AL	CATS3D Acceptor-Lipophilic BIN 17 (17.000 – 18.000 Å)
5525	CATS3D_18_AL	CATS3D Acceptor-Lipophilic BIN 18 (18.000 – 19.000 Å)
5526	CATS3D_19_AL	CATS3D Acceptor-Lipophilic BIN 19 (19.000 – 20.000 Å)
5527	CATS3D_00_PP	CATS3D Positive-Positive BIN 00 (0.000 – 1.000 Å)
5528	CATS3D_01_PP	CATS3D Positive-Positive BIN 01 (1.000 – 2.000 Å)
5529	CATS3D_02_PP	CATS3D Positive-Positive BIN 02 (2.000 – 3.000 Å)
5530	CATS3D_03_PP	CATS3D Positive-Positive BIN 03 (3.000 – 4.000 Å)
5531	CATS3D_04_PP	CATS3D Positive-Positive BIN 04 (4.000 – 5.000 Å)
5532	CATS3D_05_PP	CATS3D Positive-Positive BIN 05 (5.000 – 6.000 Å)
5533	CATS3D_06_PP	CATS3D Positive-Positive BIN 06 (6.000 – 7.000 Å)
5534	CATS3D_07_PP	CATS3D Positive-Positive BIN 07 (7.000 – 8.000 Å)
5535	CATS3D_08_PP	CATS3D Positive-Positive BIN 08 (8.000 – 9.000 Å)
5536	CATS3D_09_PP	CATS3D Positive-Positive BIN 09 (9.000 – 10.000 Å)
5537	CATS3D_10_PP	CATS3D Positive-Positive BIN 10 (10.000 – 11.000 Å)
5538	CATS3D_11_PP	CATS3D Positive-Positive BIN 11 (11.000 – 12.000 Å)
5539	CATS3D_12_PP	CATS3D Positive-Positive BIN 12 (12.000 – 13.000 Å)
5540	CATS3D_13_PP	CATS3D Positive-Positive BIN 13 (13.000 – 14.000 Å)
5541	CATS3D_14_PP	CATS3D Positive-Positive BIN 14 (14.000 – 15.000 Å)
5542	CATS3D_15_PP	CATS3D Positive-Positive BIN 15 (15.000 – 16.000 Å)
5543	CATS3D_16_PP	CATS3D Positive-Positive BIN 16 (16.000 – 17.000 Å)
5544	CATS3D_17_PP	CATS3D Positive-Positive BIN 17 (17.000 – 18.000 Å)
5545	CATS3D_18_PP	CATS3D Positive-Positive BIN 18 (18.000 – 19.000 Å)
5546	CATS3D_19_PP	CATS3D Positive-Positive BIN 19 (19.000 – 20.000 Å)
5547	CATS3D_00_PN	CATS3D Positive-Negative BIN 00 (0.000 – 1.000 Å)
5548	CATS3D_01_PN	CATS3D Positive-Negative BIN 01 (1.000 – 2.000 Å)
5549	CATS3D_02_PN	CATS3D Positive-Negative BIN 02 (2.000 – 3.000 Å)
5550	CATS3D_03_PN	CATS3D Positive-Negative BIN 03 (3.000 – 4.000 Å)
5551	CATS3D_04_PN	CATS3D Positive-Negative BIN 04 (4.000 – 5.000 Å)
5552	CATS3D_05_PN	CATS3D Positive-Negative BIN 05 (5.000 – 6.000 Å)
5553	CATS3D_06_PN	CATS3D Positive-Negative BIN 06 (6.000 – 7.000 Å)
5554	CATS3D_07_PN	CATS3D Positive-Negative BIN 07 (7.000 – 8.000 Å)
5555	CATS3D_08_PN	CATS3D Positive-Negative BIN 08 (8.000 – 9.000 Å)
5556	CATS3D_09_PN	CATS3D Positive-Negative BIN 09 (9.000 – 10.000 Å)
5557	CATS3D_10_PN	CATS3D Positive-Negative BIN 10 (10.000 – 11.000 Å)
5558	CATS3D_11_PN	CATS3D Positive-Negative BIN 11 (11.000 – 12.000 Å)
5559	CATS3D_12_PN	CATS3D Positive-Negative BIN 12 (12.000 – 13.000 Å)
5560	CATS3D_13_PN	CATS3D Positive-Negative BIN 13 (13.000 – 14.000 Å)
5561	CATS3D_14_PN	CATS3D Positive-Negative BIN 14 (14.000 – 15.000 Å)
5562	CATS3D_15_PN	CATS3D Positive-Negative BIN 15 (15.000 – 16.000 Å)
5563	CATS3D_16_PN	CATS3D Positive-Negative BIN 16 (16.000 – 17.000 Å)
5564	CATS3D_17_PN	CATS3D Positive-Negative BIN 17 (17.000 – 18.000 Å)
5565	CATS3D_18_PN	CATS3D Positive-Negative BIN 18 (18.000 – 19.000 Å)
5566	CATS3D_19_PN	CATS3D Positive-Negative BIN 19 (19.000 – 20.000 Å)
5567	CATS3D_00_PL	CATS3D Positive-Lipophilic BIN 00 (0.000 – 1.000 Å)
5568	CATS3D_01_PL	CATS3D Positive-Lipophilic BIN 01 (1.000 – 2.000 Å)
5569	CATS3D_02_PL	CATS3D Positive-Lipophilic BIN 02 (2.000 – 3.000 Å)
5570	CATS3D_03_PL	CATS3D Positive-Lipophilic BIN 03 (3.000 – 4.000 Å)
5571	CATS3D_04_PL	CATS3D Positive-Lipophilic BIN 04 (4.000 – 5.000 Å)
5572	CATS3D_05_PL	CATS3D Positive-Lipophilic BIN 05 (5.000 – 6.000 Å)
5573	CATS3D_06_PL	CATS3D Positive-Lipophilic BIN 06 (6.000 – 7.000 Å)
5574	CATS3D_07_PL	CATS3D Positive-Lipophilic BIN 07 (7.000 – 8.000 Å)
5575	CATS3D_08_PL	CATS3D Positive-Lipophilic BIN 08 (8.000 – 9.000 Å)
5576	CATS3D_09_PL	CATS3D Positive-Lipophilic BIN 09 (9.000 – 10.000 Å)
5577	CATS3D_10_PL	CATS3D Positive-Lipophilic BIN 10 (10.000 – 11.000 Å)
5578	CATS3D_11_PL	CATS3D Positive-Lipophilic BIN 11 (11.000 – 12.000 Å)
5579	CATS3D_12_PL	CATS3D Positive-Lipophilic BIN 12 (12.000 – 13.000 Å)
5580	CATS3D_13_PL	CATS3D Positive-Lipophilic BIN 13 (13.000 – 14.000 Å)
5581	CATS3D_14_PL	CATS3D Positive-Lipophilic BIN 14 (14.000 – 15.000 Å)
5582	CATS3D_15_PL	CATS3D Positive-Lipophilic BIN 15 (15.000 – 16.000 Å)
5583	CATS3D_16_PL	CATS3D Positive-Lipophilic BIN 16 (16.000 – 17.000 Å)
5584	CATS3D_17_PL	CATS3D Positive-Lipophilic BIN 17 (17.000 – 18.000 Å)
5585	CATS3D_18_PL	CATS3D Positive-Lipophilic BIN 18 (18.000 – 19.000 Å)
5586	CATS3D_19_PL	CATS3D Positive-Lipophilic BIN 19 (19.000 – 20.000 Å)
5587	CATS3D_00_NN	CATS3D Negative-Negative BIN 00 (0.000 – 1.000 Å)
5588	CATS3D_01_NN	CATS3D Negative-Negative BIN 01 (1.000 – 2.000 Å)
5589	CATS3D_02_NN	CATS3D Negative-Negative BIN 02 (2.000 – 3.000 Å)
5590	CATS3D_03_NN	CATS3D Negative-Negative BIN 03 (3.000 – 4.000 Å)
5591	CATS3D_04_NN	CATS3D Negative-Negative BIN 04 (4.000 – 5.000 Å)
5592	CATS3D_05_NN	CATS3D Negative-Negative BIN 05 (5.000 – 6.000 Å)
5593	CATS3D_06_NN	CATS3D Negative-Negative BIN 06 (6.000 – 7.000 Å)
5594	CATS3D_07_NN	CATS3D Negative-Negative BIN 07 (7.000 – 8.000 Å)
5595	CATS3D_08_NN	CATS3D Negative-Negative BIN 08 (8.000 – 9.000 Å)
5596	CATS3D_09_NN	CATS3D Negative-Negative BIN 09 (9.000 – 10.000 Å)
5597	CATS3D_10_NN	CATS3D Negative-Negative BIN 10 (10.000 – 11.000 Å)
5598	CATS3D_11_NN	CATS3D Negative-Negative BIN 11 (11.000 – 12.000 Å)
5599	CATS3D_12_NN	CATS3D Negative-Negative BIN 12 (12.000 – 13.000 Å)
5600	CATS3D_13_NN	CATS3D Negative-Negative BIN 13 (13.000 – 14.000 Å)
5601	CATS3D_14_NN	CATS3D Negative-Negative BIN 14 (14.000 – 15.000 Å)
5602	CATS3D_15_NN	CATS3D Negative-Negative BIN 15 (15.000 – 16.000 Å)
5603	CATS3D_16_NN	CATS3D Negative-Negative BIN 16 (16.000 – 17.000 Å)
5604	CATS3D_17_NN	CATS3D Negative-Negative BIN 17 (17.000 – 18.000 Å)
5605	CATS3D_18_NN	CATS3D Negative-Negative BIN 18 (18.000 – 19.000 Å)
5606	CATS3D_19_NN	CATS3D Negative-Negative BIN 19 (19.000 – 20.000 Å)
5607	CATS3D_00_NL	CATS3D Negative-Lipophilic BIN 00 (0.000 – 1.000 Å)
5608	CATS3D_01_NL	CATS3D Negative-Lipophilic BIN 01 (1.000 – 2.000 Å)
5609	CATS3D_02_NL	CATS3D Negative-Lipophilic BIN 02 (2.000 – 3.000 Å)
5610	CATS3D_03_NL	CATS3D Negative-Lipophilic BIN 03 (3.000 – 4.000 Å)
5611	CATS3D_04_NL	CATS3D Negative-Lipophilic BIN 04 (4.000 – 5.000 Å)
5612	CATS3D_05_NL	CATS3D Negative-Lipophilic BIN 05 (5.000 – 6.000 Å)
5613	CATS3D_06_NL	CATS3D Negative-Lipophilic BIN 06 (6.000 – 7.000 Å)
5614	CATS3D_07_NL	CATS3D Negative-Lipophilic BIN 07 (7.000 – 8.000 Å)
5615	CATS3D_08_NL	CATS3D Negative-Lipophilic BIN 08 (8.000 – 9.000 Å)
5616	CATS3D_09_NL	CATS3D Negative-Lipophilic BIN 09 (9.000 – 10.000 Å)
5617	CATS3D_10_NL	CATS3D Negative-Lipophilic BIN 10 (10.000 – 11.000 Å)
5618	CATS3D_11_NL	CATS3D Negative-Lipophilic BIN 11 (11.000 – 12.000 Å)
5619	CATS3D_12_NL	CATS3D Negative-Lipophilic BIN 12 (12.000 – 13.000 Å)
5620	CATS3D_13_NL	CATS3D Negative-Lipophilic BIN 13 (13.000 – 14.000 Å)
5621	CATS3D_14_NL	CATS3D Negative-Lipophilic BIN 14 (14.000 – 15.000 Å)
5622	CATS3D_15_NL	CATS3D Negative-Lipophilic BIN 15 (15.000 – 16.000 Å)
5623	CATS3D_16_NL	CATS3D Negative-Lipophilic BIN 16 (16.000 – 17.000 Å)
5624	CATS3D_17_NL	CATS3D Negative-Lipophilic BIN 17 (17.000 – 18.000 Å)
5625	CATS3D_18_NL	CATS3D Negative-Lipophilic BIN 18 (18.000 – 19.000 Å)
5626	CATS3D_19_NL	CATS3D Negative-Lipophilic BIN 19 (19.000 – 20.000 Å)
5627	CATS3D_00_LL	CATS3D Lipophilic-Lipophilic BIN 00 (0.000 – 1.000 Å)
5628	CATS3D_01_LL	CATS3D Lipophilic-Lipophilic BIN 01 (1.000 – 2.000 Å)
5629	CATS3D_02_LL	CATS3D Lipophilic-Lipophilic BIN 02 (2.000 – 3.000 Å)
5630	CATS3D_03_LL	CATS3D Lipophilic-Lipophilic BIN 03 (3.000 – 4.000 Å)
5631	CATS3D_04_LL	CATS3D Lipophilic-Lipophilic BIN 04 (4.000 – 5.000 Å)
5632	CATS3D_05_LL	CATS3D Lipophilic-Lipophilic BIN 05 (5.000 – 6.000 Å)
5633	CATS3D_06_LL	CATS3D Lipophilic-Lipophilic BIN 06 (6.000 – 7.000 Å)
5634	CATS3D_07_LL	CATS3D Lipophilic-Lipophilic BIN 07 (7.000 – 8.000 Å)
5635	CATS3D_08_LL	CATS3D Lipophilic-Lipophilic BIN 08 (8.000 – 9.000 Å)
5636	CATS3D_09_LL	CATS3D Lipophilic-Lipophilic BIN 09 (9.000 – 10.000 Å)
5637	CATS3D_10_LL	CATS3D Lipophilic-Lipophilic BIN 10 (10.000 – 11.000 Å)
5638	CATS3D_11_LL	CATS3D Lipophilic-Lipophilic BIN 11 (11.000 – 12.000 Å)
5639	CATS3D_12_LL	CATS3D Lipophilic-Lipophilic BIN 12 (12.000 – 13.000 Å)
5640	CATS3D_13_LL	CATS3D Lipophilic-Lipophilic BIN 13 (13.000 – 14.000 Å)
5641	CATS3D_14_LL	CATS3D Lipophilic-Lipophilic BIN 14 (14.000 – 15.000 Å)
5642	CATS3D_15_LL	CATS3D Lipophilic-Lipophilic BIN 15 (15.000 – 16.000 Å)
5643	CATS3D_16_LL	CATS3D Lipophilic-Lipophilic BIN 16 (16.000 – 17.000 Å)
5644	CATS3D_17_LL	CATS3D Lipophilic-Lipophilic BIN 17 (17.000 – 18.000 Å)
5645	CATS3D_18_LL	CATS3D Lipophilic-Lipophilic BIN 18 (18.000 – 19.000 Å)
5646	CATS3D_19_LL	CATS3D Lipophilic-Lipophilic BIN 19 (19.000 – 20.000 Å)

31. WHALES descriptors

No.	Name	Description
5647	WHALES00_Rem	WHALES Remoteness (Rem) (percentile 00)
5648	WHALES10_Rem	WHALES Remoteness (Rem) (percentile 10)
5649	WHALES20_Rem	WHALES Remoteness (Rem) (percentile 20)
5650	WHALES30_Rem	WHALES Remoteness (Rem) (percentile 30)
5651	WHALES40_Rem	WHALES Remoteness (Rem) (percentile 40)
5652	WHALES50_Rem	WHALES Remoteness (Rem) (percentile 50)
5653	WHALES60_Rem	WHALES Remoteness (Rem) (percentile 60)
5654	WHALES70_Rem	WHALES Remoteness (Rem) (percentile 70)
5655	WHALES80_Rem	WHALES Remoteness (Rem) (percentile 80)
5656	WHALES90_Rem	WHALES Remoteness (Rem) (percentile 90)
5657	WHALES100_Rem	WHALES Remoteness (Rem) (percentile 100)
5658	WHALES00_Isol	WHALES Isolation degree (Isol) (percentile 00)
5659	WHALES10_Isol	WHALES Isolation degree (Isol) (percentile 10)
5660	WHALES20_Isol	WHALES Isolation degree (Isol) (percentile 20)
5661	WHALES30_Isol	WHALES Isolation degree (Isol) (percentile 30)
5662	WHALES40_Isol	WHALES Isolation degree (Isol) (percentile 40)
5663	WHALES50_Isol	WHALES Isolation degree (Isol) (percentile 50)
5664	WHALES60_Isol	WHALES Isolation degree (Isol) (percentile 60)
5665	WHALES70_Isol	WHALES Isolation degree (Isol) (percentile 70)
5666	WHALES80_Isol	WHALES Isolation degree (Isol) (percentile 80)
5667	WHALES90_Isol	WHALES Isolation degree (Isol) (percentile 90)
5668	WHALES100_Isol	WHALES Isolation degree (Isol) (percentile 100)
5669	WHALES00_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 00)
5670	WHALES10_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 10)
5671	WHALES20_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 20)
5672	WHALES30_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 30)
5673	WHALES40_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 40)
5674	WHALES50_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 50)
5675	WHALES60_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 60)
5676	WHALES70_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 70)
5677	WHALES80_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 80)
5678	WHALES90_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 90)
5679	WHALES100_IR	WHALES Isolation-Remoteness ratio (IR) (percentile 100)

32. MDE descriptors

No.	Name	Description
5680	MDEC-11	molecular distance edge between all primary carbons
5681	MDEC-12	molecular distance edge between all primary and secondary carbons
5682	MDEC-13	molecular distance edge between all primary and tertiary carbons
5683	MDEC-14	molecular distance edge between all primary and quaternary carbons
5684	MDEC-22	molecular distance edge between all secondary carbons
5685	MDEC-23	molecular distance edge between all secondary and tertiary carbons
5686	MDEC-24	molecular distance edge between all secondary and quaternary carbons
5687	MDEC-33	molecular distance edge between all tertiary carbons
5688	MDEC-34	molecular distance edge between all tertiary and quaternary carbons
5689	MDEC-44	molecular distance edge between all quaternary carbons
5690	MDEO-11	molecular distance edge between all primary oxygens
5691	MDEO-12	molecular distance edge between all primary and secondary oxygens
5692	MDEO-22	molecular distance edge between all secondary oxygens
5693	MDEN-11	molecular distance edge between all primary nitrogens
5694	MDEN-12	molecular distance edge between all primary and secondary nitrogens
5695	MDEN-13	molecular distance edge between all primary and tertiary niroqens
5696	MDEN-22	molecular distance edge between all secondary nitroqens
5697	MDEN-23	molecular distance edge between all secondary and tertiary nitrogens
5698	MDEN-33	molecular distance edge between all tertiary nitrogens

33. Chirality descriptors

No.	Name	Description
5699	ChiralCenter	number of chiral centres
5700	ringChiralCenter	number of chiral centres that are also ring atoms
5701	meanDistFromCC	mean pairwise distance considering all paths starting at the chiral centre
5702	maxDistfromCC	longest path starting from the chiral centre
5703	nLevel1	number of neighbouring atoms of the chiral centre (level 1)
5704	nLevel2	number of neighbouring atoms of the chiral centre (level 2)
5705	nLevel3	number of neighbouring atoms of the chiral centre (level 3)
5706	nLevel4	number of neighbouring atoms of the chiral centre (level 4)
5707	nLevel5	number of neighbouring atoms of the chiral centre (level 5)
5708	nLevel6	number of neighbouring atoms of the chiral centre (level 6)
5709	nLevel7	number of neighbouring atoms of the chiral centre (level 7)
5710	nLevel8	number of neighbouring atoms of the chiral centre (level 8)
5711	nLevel9	number of neighbouring atoms of the chiral centre (level 9)
5712	nLevel10	number of neighbouring atoms of the chiral centre (level 10)
5713	phLevel1	number of neighbouring N/O atoms of the chiral centre (level 1)
5714	phLevel2	number of neighbouring N/O atoms of the chiral centre (level 2)
5715	phLevel3	number of neighbouring N/O atoms of the chiral centre (level 3)
5716	arLevel1	number of neighbouring aromatic atoms of the chiral centre (level 1)
5717	arLevel2	number of neighbouring aromatic atoms of the chiral centre (level 2)
5718	arLevel3	number of neighbouring aromatic atoms of the chiral centre (level 3)
5719	s1_size	number of heavy atoms of the substituent 1 normalized by the atoms shared
5720	s2_size	number of heavy atoms of the substituent 2 normalized by the atoms shared
5721	s3_size	number of heavy atoms of the substituent 3 normalized by the atoms shared
5722	s4_size	number of heavy atoms of the substituent 4 normalized by the atoms shared
5723	s1_relSize	number of heavy atoms of the substituent 1 normalized by the heavy atoms
5724	s2_relSize	number of heavy atoms of the substituent 2 normalized by the heavy atoms
5725	s3_relSize	number of heavy atoms of the substituent 3 normalized by the heavy atoms
5726	s4_relSize	number of heavy atoms of the substituent 4 normalized by the heavy atoms
5727	s1_phSize	number of N/O atoms of the substituent 1 normalized by the N/O atoms shared
5728	s2_phSize	number of N/O atoms of the substituent 2 normalized by the N/O atoms shared
5729	s3_phSize	number of N/O atoms of the substituent 3 normalized by the N/O atoms shared
5730	s4_phSize	number of N/O atoms of the substituent 4 normalized by the N/O atoms shared
5731	s1_phRelSize	s1_phSize normalized by the heavy atoms
5732	s2_phRelSize	s2_phSize normalized by the heavy atoms
5733	s3_phRelSize	s3_phSize normalized by the heavy atoms
5734	s4_phRelSize	s4_phSize normalized by the heavy atoms
5735	s1_phRelSize_2	s1_phSize normalized by s1_size
5736	s2_phRelSize_2	s2_phSize normalized by s2_size
5737	s3_phRelSize_2	s3_phSize normalized by s3_size
5738	s4_phRelSize_2	s4_phSize normalized by s4_size
5739	s1_pathLength	maximum path length of the substituent 1
5740	s2_pathLength	maximum path length of the substituent 2
5741	s3_pathLength	maximum path length of the substituent 3
5742	s4_pathLength	maximum path length of the substituent 4
5743	s1_relPathLength	maximum path length of the substituent 1 normed by the heavy atoms
5744	s2_relPathLength	maximum path length of the substituent 2 normed by the heavy atoms
5745	s3_relPathLength	maximum path length of the substituent 3 normed by the heavy atoms
5746	s4_relPathLength	maximum path length of the substituent 4 normed by the heavy atoms
5747	s1_relPathLength_2	maximum path length of the substituent 1 normed by s1_size
5748	s2_relPathLength_2	maximum path length of the substituent 2 normed by s2_size
5749	s3_relPathLength_2	maximum path length of the substituent 3 normed by s3_size
5750	s4_relPathLength_2	maximum path length of the substituent 4 normed by s4_size
5751	s1_numSharedNeighbors	number of shared neighbours in substituent 1 with other substituents
5752	s2_numSharedNeighbors	number of shared neighbours in substituent 2 with other substituents
5753	s3_numSharedNeighbors	number of shared neighbours in substituent 3 with other substituents
5754	s4_numSharedNeighbors	number of shared neighbours in substituent 4 with other substituents
5755	s1_numRotBonds	number of rotatable bonds of the substituent 1
5756	s2_numRotBonds	number of rotatable bonds of the substituent 2
5757	s3_numRotBonds	number of rotatable bonds of the substituent 3
5758	s4_numRotBonds	number of rotatable bonds of the substituent 4
5759	s1_numAroBonds	number of aromatic bonds of the substituent 1
5760	s2_numAroBonds	number of aromatic bonds of the substituent 2
5761	s3_numAroBonds	number of aromatic bonds of the substituent 3
5762	s4_numAroBonds	number of aromatic bonds of the substituent 4
5763	s34_size	sum of s3_size and s4_size
5764	s34_relSize	sum of s3_relSize and s4_relSize
5765	s34_phSize	sum of s3_phSize and s4_phSize
5766	s34_phRelSize	sum of s3_phRelSize and s4_phRelSize
5767	chiralMoment	similar to the moment of inertia, but centred at the chiral centre
5768	chiralPhMoment	similar to chiralMoment, but only taking the N/O atoms into account

34. SASA descriptors

No.	Name	Description
5769	SASA	solvent accessible surface area
5770	SAV	solvent accessible volume
5771	Zcomp	coefficient of compactness
5772	PPSA-1	partial positive surface area
5773	PPSA-2	total charge weighted positive surface area
5774	PPSA-3	atomic charge weighted positive surface area
5775	PNSA-1	partial negative surface area
5776	PNSA-2	total charge weighted negative surface area
5777	PNSA-3	atomic charge weighted positive surface area
5778	DPSA-1	difference between PPSA-1 and PNSA-1
5779	DPSA-2	difference between PPSA-2 and PNSA-2
5780	DPSA-3	difference between PPSA-3 and PNSA-3
5781	FPSA-1	fractional partial positive surface areas
5782	FPSA-2	fractional total charge weighted positive surface areas
5783	FPSA-3	fractional atomic charge weighted positive surface areas
5784	FNSA-1	fractional partial negative surface areas
5785	FNSA-2	fractional total charge weighted negative surface areas
5786	FNSA-3	fractional atomic charge weighted negative surface areas
5787	WPSA-1	surface weighted partial positive surface areas
5788	WPSA-2	surface weighted total charge weighted positive surface areas
5789	WPSA-3	surface weighted atomic charge weighted positive surface areas
5790	WNSA-1	surface weighted partial negative surface areas
5791	WNSA-2	surface weighted total charge weighted negative surface areas
5792	WNSA-3	surface weighted atomic charge weighted negative surface areas
5793	RPCS	relative positive charge surface area
5794	RNCS	relative negative charge surface area
5795	THSA	total hydrophobic surface area
5796	TPSA	total polar surface area
5797	RHSA	relative hydrophobic surface area
5798	RPSA	relative polar surface area
5799	THSA/TPSA	fraction between total hydrophobic surface area and total polar surface area