DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.451993382838223
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.01576278537954
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	1102.22110858573
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	22.9827631841959
RDKit	2D	Chi0n	Similar to Hall Kier Chi0v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	15.5627316590093
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	15.5627316590093
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	14.1985083084231
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	9.28108221358677
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	9.28108221358677
RDKit	2D	Chi2n	Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	7.63373895433977
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	7.63373895433977
RDKit	2D	Chi3n	Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	5.71045771365597
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	5.71045771365597
RDKit	2D	Chi4n	Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.27735831727207
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.27735831727207
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.971708760538288
RDKit	2D	EState_VSA1	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	46.1021681886092
RDKit	2D	EState_VSA10	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	44.3082726131452
RDKit	2D	EState_VSA2	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	18.0506401830846
RDKit	2D	EState_VSA3	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	43.6028154469837
RDKit	2D	EState_VSA4	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	6.06636706846161
RDKit	2D	EState_VSA7	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	4.89990973085048
RDKit	2D	EState_VSA9	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	4.41715093705335
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	459.088082668
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.838709677419355
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.45161290322581
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.06451612903226
RDKit	1D	fr_alkyl_halide	Number of alkyl halides	Constitutional descriptor	9
RDKit	1D	fr_aniline	Number of anilines	Constitutional descriptor	1
RDKit	1D	fr_aryl_methyl	Number of aryl methyl sites for hydroxylation	Constitutional descriptor	2
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	1
RDKit	1D	fr_bicyclic	Bicyclic	Constitutional descriptor	2
RDKit	1D	fr_halogen	Number of halogens	Constitutional descriptor	9
RDKit	1D	fr_NH0	Number of Tertiary amines	Constitutional descriptor	1
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	0.526315789473684
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-2.4
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	31
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	445.196
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.000470624079284759
RDKit	2D	Ipc	the information content of the coefficients of the characteristic polynomial of the adjacency matrix of a hydrogen-suppressed graph of a molecule.	Topological descriptor	4740103.16938977
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	21.8177535651338
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	6.55069033530572
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	2.92781694928423
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	167.966817708732
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	14.7071349836231
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.459659347091344
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	14.7071349836231
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.459659347091344
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.147586923658352
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.422324446350038
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-7.05046693909045
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.422324446350038
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	5.4165
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	91.182
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	459.308
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	3
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.236182312405364
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.831585546991176
RDKit	1D	NumAliphaticHeterocycles	The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule	Constitutional descriptor	2
RDKit	1D	NumAliphaticRings	The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule	Constitutional descriptor	2
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticHeterocycles	The number of aromatic heterocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	2
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	3
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	12
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	3
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	170
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.515460837757012
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	9.31706066790382
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	5.58302014164224
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	29.5694723408052
RDKit	2D	PEOE_VSA3	MOE Charge VSA Descriptor 3	MOE-type descriptor	4.79453718407182
RDKit	2D	PEOE_VSA4	MOE Charge VSA Descriptor 4	MOE-type descriptor	39.5137354290734
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	37.3131050518626
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	41.3563933528291
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	1766.98469881736
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	6221.46054175773
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	7481.44380847897
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.454467874320363
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	4.10370937783127
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	4
RDKit	2D	SlogP_VSA1	MOE logP VSA Descriptor 1	MOE-type descriptor	10.5254960499285
RDKit	2D	SlogP_VSA10	MOE logP VSA Descriptor 10	MOE-type descriptor	45.201121703757
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	31.1108696654578
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	18.7641724139466
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	29.531997720943
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	21.3444222580484
RDKit	2D	SlogP_VSA8	MOE logP VSA Descriptor 8	MOE-type descriptor	10.969244356107
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	43.9308863661267
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	16.6566306307906
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	49.6271725134313
RDKit	2D	SMR_VSA6	MOE MR VSA Descriptor 6	MOE-type descriptor	17.9894225426756
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	39.243212115164
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.0884228338719637
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	33.45
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	126.839593005291
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	13.8030614444278
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	-0.778009731670446
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	-2.65662261432351
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-19.9370438082641
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	0.865946239606954
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	-5.22316556901559
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	1.25290770061468
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGPDescriptor	2.0669999999999997
PaDEL	2D	ALogp2	Square of ALogP	ALOGPDescriptor	4.272488999999998
PaDEL	2D	AMR	Molar refractivity	ALOGPDescriptor	54.60670000000001
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol Descriptor	50.492101999999996
PaDEL	2D	naAromAtom	Number of aromatic atoms	Aromatic Atoms Count Descriptor	10
PaDEL	2D	nAromBond	Number of aromatic bonds	Aromatic Bonds Count Descriptor	11
PaDEL	2D	nAtom	Number of atoms	Atom Count Descriptor	45
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count Descriptor	31
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count Descriptor	14
PaDEL	2D	nC	Number of carbon atoms	Atom Count Descriptor	19
PaDEL	2D	nN	Number of nitrogen atoms	Atom Count Descriptor	1
PaDEL	2D	nO	Number of oxygen atoms	Atom Count Descriptor	2
PaDEL	2D	nF	Number of fluorine atoms	Atom Count Descriptor	9.0
PaDEL	2D	nCl	Number of chlorine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nBr	Number of bromine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nI	Number of iodine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nX	Number of halogen atoms (F, Cl, Br, I, At, Uus)	Atom Count Descriptor	9.0
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	6711.829163347937
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	6045.432116516803
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	11534.333509426633
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	15146.485946624787
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	14005.542194547304
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	13177.934208986633
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	10889.835084264007
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	10501.120627174416
PaDEL	2D	ATS8m	Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	8996.826699816002
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	10751.48533356003
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	13988.794815194788
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	22604.018988778862
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	27302.220835936714
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	27236.987632305965
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	25844.50344737885
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	22241.245516294708
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	19095.89774864226
PaDEL	2D	ATS8v	Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	14975.018616819836
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	418.2333679999998
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	398.18647599999997
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	797.1734240000004
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1111.8143200000013
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1115.778272000001
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1102.6354280000005
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1038.4359880000006
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	939.0211520000007
PaDEL	2D	ATS8e	Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	827.5617240000015
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	64.50232966788599
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	86.47945033999994
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	136.789838069094
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	166.32511418958424
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	169.00524161788624
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	161.1181082293391
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	137.082841744678
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	108.17110677488591
PaDEL	2D	ATS8p	Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	79.5227400543961
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	8312.068167024487
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	7269.486991185599
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	15216.030179332798
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	21896.850848114063
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	22034.406787268308
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	21584.158629435617
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	20907.563064474787
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	18854.979327283065
PaDEL	2D	ATS8i	Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	16473.081372114506
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	702.4444444444443
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	192.6597222222222
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	731.6527777777778
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	1298.3958333333333
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1109.0972222222222
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1048.2361111111109
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	722.9583333333329
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	757.0416666666663
PaDEL	2D	ATS8s	Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	788.3333333333333
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	149.1517591855097
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	125.9465024274334
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	126.75091768600696
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	121.1718875729983
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	109.41829839490082
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	103.76326148808373
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	89.2609433136394
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	100.97231372283092
PaDEL	2D	AATS8m	Average Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	104.61426395134886
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	238.921896301334
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	291.4332253165581
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	248.39581306350397
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	218.41776668749372
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	212.78896587739035
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	203.50002714471538
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	182.30529111716973
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	183.6144014292525
PaDEL	2D	AATS8v	Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	174.12812345139344
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	9.29407484444444
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.295551583333333
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.76014751648352
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.89451456000001
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.717017750000007
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.682168724409452
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.511770393442628
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	9.029049538461546
PaDEL	2D	AATS8e	Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	9.622810744186063
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	1.4333851037307996
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.8016552154166654
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.5031850337263077
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.3306009135166739
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.3203534501397363
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	1.268646521490859
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.1236298503662132
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.0401067959123647
PaDEL	2D	AATS8p	Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	0.9246830238883267
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	184.7126259338775
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	151.44764564969998
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	167.20912284981097
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	175.1748067849125
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	172.14380302553366
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	169.95400495618597
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	171.3734677415966
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	181.29787814695254
PaDEL	2D	AATS8i	Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	191.54745781528496
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	15.609876543209875
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	4.013744212962963
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	8.040140415140415
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	10.387166666666666
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	8.66482204861111
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	8.25382764654418
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	5.9258879781420735
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	7.279246794871791
PaDEL	2D	AATS8s	Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	9.166666666666666
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	1.3103533182883516
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.3402752011504328
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	-0.3716896212448775
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.03655615505020195
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.1196654365430853
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.11169438197022029
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.09024191172719659
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-0.15937104107602254
PaDEL	2D	ATSC8c	Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.27462519306777766
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	2023.6697777721754
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	24.160576728944413
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	861.8940098839635
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	2051.0143114176776
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	1272.8184307475701
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	780.2107219802081
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	1157.1009196431123
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	203.82622863107014
PaDEL	2D	ATSC8m	Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-1120.0466973362354
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	1823.7504260695744
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	23.714234563025684
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	179.0140382661092
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	479.02529186754293
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	11.83386541361665
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1012.9859951820553
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	226.88376168063584
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	99.79508199507407
PaDEL	2D	ATSC8v	Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-518.9316486160134
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	13.449339199999994
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.264442079999994
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	6.659883840000004
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	16.260545600000004
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	11.045745920000005
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	9.188291680000003
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.6660004800000059
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-4.4707830400000095
PaDEL	2D	ATSC8e	Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-7.130032160000013
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	11.620252433699246
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.14657043380977292
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	0.9105783805063267
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	3.2842101180184984
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.5031000684567241
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	-5.589762252558559
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-4.207524862024526
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-3.573994702124737
PaDEL	2D	ATSC8p	Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-2.362909202735042
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	234.56664808921465
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-5.328614772189231
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	70.81983651422104
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	209.3449288790549
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	134.53390030370414
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	33.26656410291248
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-125.94770025852564
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-134.39565729075136
PaDEL	2D	ATSC8i	Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-121.3236544475486
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	337.4067901234565
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-13.2297427983539
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	167.28694787379987
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	431.6621570644718
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	305.8614266117969
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	237.12571330589878
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	19.629245541838188
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-134.07532235939627
PaDEL	2D	ATSC8s	Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-218.18112482853212
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.029118962628630035
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.007089066690634017
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	-0.004084501332361291
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	2.9244924040161557E-4
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-9.348862229928539E-4
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	8.794833226001597E-4
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-7.39687801042595E-4
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-0.0015324138565002167
PaDEL	2D	AATSC8c	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.003193316198462531
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	44.97043950604834
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.5033453485196753
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	9.47136274597762
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	16.408114491341422
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	9.943893990215392
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	6.143391511655182
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	9.484433767566495
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.959867582991059
PaDEL	2D	AATSC8m	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-13.023798806235295
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	40.52778724599054
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.49404655339636844
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.9671872336935077
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	3.8322023349403436
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.09245207354388008
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	-7.976267678598861
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.8597029645953758
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9595680961064814
PaDEL	2D	AATSC8v	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-6.034088937395504
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.2988742044444443
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.005509209999999875
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.07318553670329675
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.13008436480000002
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.08629489000000004
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.07234875338582679
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.005459020327868901
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.04298829846153855
PaDEL	2D	AATSC8e	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.08290735069767458
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	0.25822783185998327
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.003053550704370269
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	0.010006355829739853
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	0.026273680944147986
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.003930469284818157
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	-0.04401387600439811
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.034487908705119065
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.03436533367427631
PaDEL	2D	AATSC8p	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.027475688403895835
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	5.212592179760326
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.1110128077539423
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	0.7782399616947366
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	1.6747594310324392
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	1.0510460961226886
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.26194144962923216
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-1.032358198840374
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-1.2922659354879937
PaDEL	2D	AATSC8i	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-1.4107401679947513
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	7.497928669410145
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.2756196416323729
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	1.8383181085032954
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	3.4532972565157745
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	2.3895423954046633
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1.8671316008338488
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	0.16089545526096874
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-1.2891857919172718
PaDEL	2D	AATSC8s	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-2.5369898235875827
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.24345189700075306
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	-0.14026946579289784
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.010043257520241355
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.032105753041959846
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.030203113133413742
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.0254022717250005
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-0.052625976963668795
PaDEL	2D	MATS8c	Moran autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.10966449042806328
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.01119280474125625
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.2106130793919361
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.3648644458797116
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.22112067614722727
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.13660955016525733
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	0.21090373747160904
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	0.0435812414670189
PaDEL	2D	MATS8m	Moran autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-0.28960799470246773
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.012190316495634611
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.04853922129410418
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.09455740358288295
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.002281202104193993
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.1968098487634052
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.04588710835130429
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.02367679464665105
PaDEL	2D	MATS8v	Moran autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.14888769773613691
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.018433206740744147
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.24487070350998028
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.43524788310789303
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.28873314831705665
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.24207091916918916
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.01826527765424346
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.143834087459794
PaDEL	2D	MATS8e	Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.27739881684264145
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.01182502553026883
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	0.038750105895500514
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	0.10174612378108858
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.015220935932844537
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	-0.1704459030901959
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.1335561254443679
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.13308144759899446
PaDEL	2D	MATS8p	Moran autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.10640095688366291
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.021297044527094897
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	0.14929999026521196
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	0.3212910915101447
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.2016359730200523
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.050251667614878745
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-0.19805082830935025
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.2479123420599944
PaDEL	2D	MATS8i	Moran autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.2706408096671044
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.03675943767734665
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.24517679342605883
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.460566832357908
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	0.3186936687132616
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.24901965371467508
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	0.021458653763590182
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-0.17193892456950924
PaDEL	2D	MATS8s	Moran autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.3383587568574676
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	1.5286350181768484
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	1.1746531121751311
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.8058806092229807
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	0.824189127400072
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.7415502807149769
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	0.9366160172198111
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	1.175626367400128
PaDEL	2D	GATS8c	Geary autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.10482010088575
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.49691142537894745
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.5248574803043585
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.529244474246486
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.6642834323904374
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.7531672639862018
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	0.7910353013544499
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.0029145224905904
PaDEL	2D	GATS8m	Geary autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	1.3929609824509581
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9564308301544485
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9061295728292567
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.8996752224576658
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.016300541620596
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.224811416163447
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0371416327894798
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9594365975352005
PaDEL	2D	GATS8v	Geary autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0209325401747051
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.5984243572849044
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.5340012051045113
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.442952757708721
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.5390017414387174
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.5870745942916448
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7876326900220317
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.156169384944149
PaDEL	2D	GATS8e	Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.51025629640617
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.1230828986354353
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	0.9944679227178231
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	0.8997818127591601
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.980067962126202
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	1.1684811960088188
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.062123013209972
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.0739005081231394
PaDEL	2D	GATS8p	Geary autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.0406417394415548
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	0.9128005505424619
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	0.7930517682275179
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	0.6267036255030364
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.686827767316004
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.81328465548351
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.9215788896660171
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	1.1852236349925158
PaDEL	2D	GATS8i	Geary autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	1.381307961399043
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.6133363992616164
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.5250887159196546
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.4043322435642952
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	0.47871213489002035
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.5518668747834592
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	0.7471904359173132
PaDEL	2D	GATS7s	Geary autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	1.194159730301514
PaDEL	2D	GATS8s	Geary autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1.628668769848158
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	241.89868149822772
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	122.37127559341923
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	178.85594562828277
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	244.89941999835384
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	7.899981290269478
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))	Barysz Matrix Descriptor	122.37127559341923
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	3.6428571428570535
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.1510977412359642
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.004874120685031103
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	-5.85846791171435
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	340.69050558939705
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	10.990016309335388
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	18.076020816438156
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	240.34744423199254
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	121.75076712260841
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	178.1773090687572
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	243.617383265142
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	7.858625266617484
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass (ln(1+x))	Barysz Matrix Descriptor	121.75076712260841
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	3.951132092936433
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.1405115234858809
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.0045326297898671255
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	-6.083643905223354
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	345.1075057852769
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	11.132500186621835
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	18.11595353633394
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	299.2223725008083
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	145.47146708062806
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	202.59017955848785
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	295.6245407410256
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	9.536275507775024
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))	Barysz Matrix Descriptor	145.47146708062806
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-6.037250572066
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.26356577316909663
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.00850212171513215
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-4.1337022186725205
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	344.5809071755713
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	11.11551313469585
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	18.111219642080712
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	242.85161802570727
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	122.76023916750123
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	179.27408640686383
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	245.69283941670014
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	7.925575465054845
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))	Barysz Matrix Descriptor	122.76023916750123
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	3.4587525935497467
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.15649849429702792
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.005048338525710578
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	-5.749597559475742
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	338.5600637264581
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	10.921292378272842
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	18.056574704119246
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	383.7511322287902
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	178.84137850009623
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	239.021138147529
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	373.45060562408685
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	12.04679372980926
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))	Barysz Matrix Descriptor	178.84137850009623
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-20.666612357632374
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.536676629529466
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.017312149339660195
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-1.9293145910606433
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	387.27143665389633
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	12.492626988835365
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	18.473290085014536
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	240.72444676002385
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	121.69853992257137
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	178.16065801925885
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	243.81401269035544
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	7.86496815130179
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))	Barysz Matrix Descriptor	121.69853992257137
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	3.754846698863176
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.15074787538016313
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.0048628346896826815
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	-5.865654265128064
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	346.93203294240755
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	11.191355901367986
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	18.132299559864144
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	255.63500042690833
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	128.6757936316002
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	196.1989638746815
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	258.3841344636563
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	8.334972079472784
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x))	Barysz Matrix Descriptor	128.6757936316002
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	8.432142857142765
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.44033524530485124
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.014204362751769395
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	-2.542678655214715
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	353.02556507445314
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	11.387921454014618
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	18.186275477516297
PaDEL	2D	BCUTw-1l	nhigh lowest atom weighted BCUTS	BCUTDescriptor	11.99430533804907
PaDEL	2D	BCUTw-1h	nlow highest atom weighted BCUTS	BCUTDescriptor	19.00643556365419
PaDEL	2D	BCUTc-1l	nhigh lowest partial charge weighted BCUTS	BCUTDescriptor	-0.32503341957844784
PaDEL	2D	BCUTc-1h	nlow highest partial charge weighted BCUTS	BCUTDescriptor	0.46008281142227525
PaDEL	2D	BCUTp-1l	nhigh lowest polarizability weighted BCUTS	BCUTDescriptor	3.107060546875
PaDEL	2D	BCUTp-1h	nlow highest polarizability weighted BCUTS	BCUTDescriptor	10.781421974376435
PaDEL	2D	nBonds	Number of bonds (excluding bonds with hydrogen)	PaDEL Bond Count Descriptor	34.0
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count Descriptor	48.0
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count Descriptor	47.0
PaDEL	2D	nBondsS2	Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)	PaDEL Bond Count Descriptor	36.0
PaDEL	2D	nBondsS3	Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)	PaDEL Bond Count Descriptor	22.0
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count Descriptor	1.0
PaDEL	2D	nBondsD2	Total number of double bonds (excluding bonds to aromatic bonds)	PaDEL Bond Count Descriptor	1.0
PaDEL	2D	nBondsT	Number of triple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsQ	Number of quadruple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count Descriptor	12.0
PaDEL	2D	bpol	Sum of the absolute value of the difference between atomic polarizabilities of all bonded atoms in the molecule (including implicit hydrogens)	BPol Descriptor	30.98589799999999
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	4.125693431503837
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.8430181778196735
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.6902389179117385
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.3943262859126246
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.2711884199551875
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.205630764050131
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.90204243874331
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.6499968614868448
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.132257429524623
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.8328172311840136
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.6957065243573295
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.5058967910620635
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.3963657882500762
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.1466511653169944
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.0928398690102958
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	0.9866615442547609
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	4.061571015282646
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.680095282563018
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.506176797882076
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.3047356210325614
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.1540611172486774
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.042163244004328
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.681348726666391
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.5773109817400828
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.1689812283497343
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.8835795568747182
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.7251861070861585
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.6312758489590586
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.4153495675779282
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.302986036424196
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.0802444936370506
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.0199003447407204
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	4.140150400274602
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.830532215446736
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.7157197566168976
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.432672016762343
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.328944648061122
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.291945965753604
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.894321428505863
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.774701387379443
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.0820240275663577
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7254921720797527
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.5049323168654325
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.4441013835701797
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.2467825201829241
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.029915666613992
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7942349683611443
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7626494394956096
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	4.04840171059299
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.657993734137934
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.4454303166687037
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.3205543113082996
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.1488662606426376
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.960521928617414
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.664795552161169
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.5779532713309297
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.189563288232155
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.9145557234018455
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.8104377934784044
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.5938731553222123
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.4311299352380278
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.413182722420475
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.053510522330612
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.9964864311221432
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	4.142973734695471
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.863086037319899
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.7381929843147303
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.487804751305129
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.3606220503107993
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.3222656696064634
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.9377602578232906
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.865925022800687
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.0764070295472186
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.6990534491704088
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4864500360550104
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.3894859337568721
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.2149075578163133
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.0170735416315746
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.7357175406859194
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.6761931976640173
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.933901612781733
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.779597876656578
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.61951064510192
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.517836223088727
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.224410687710685
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.12359550561798
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.123595505617978
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.123595505617976
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.995906547982093
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.649297086556175
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.5347050663408297
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.2878234869607654
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.1010439675429762
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.8779804376949915
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.8451342796258501
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.6082693094268738
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	1
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	4
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	4
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	3
PaDEL	2D	C2SP3	Singly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	7
PaDEL	2D	SCH-3	Simple chain, order 3	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-4	Simple chain, order 4	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-5	Simple chain, order 5	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-6	Simple chain, order 6	Chi Chain Descriptor	0.23699924020616134
PaDEL	2D	SCH-7	Simple chain, order 7	Chi Chain Descriptor	0.5654840808022262
PaDEL	2D	VCH-3	Valence chain, order 3	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-4	Valence chain, order 4	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-5	Valence chain, order 5	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-6	Valence chain, order 6	Chi Chain Descriptor	0.11183052869110505
PaDEL	2D	VCH-7	Valence chain, order 7	Chi Chain Descriptor	0.21723783514384726
PaDEL	2D	SC-3	Simple cluster, order 3	Chi Cluster Descriptor	4.836569268890504
PaDEL	2D	SC-4	Simple cluster, order 4	Chi Cluster Descriptor	0.6443375672974064
PaDEL	2D	SC-5	Simple cluster, order 5	Chi Cluster Descriptor	4.128748195402485
PaDEL	2D	SC-6	Simple cluster, order 6	Chi Cluster Descriptor	1.9919382669910983
PaDEL	2D	VC-3	Valence cluster, order 3	Chi Cluster Descriptor	1.2335360331579204
PaDEL	2D	VC-4	Valence cluster, order 4	Chi Cluster Descriptor	0.06707015975032954
PaDEL	2D	VC-5	Valence cluster, order 5	Chi Cluster Descriptor	0.3531607351219497
PaDEL	2D	VC-6	Valence cluster, order 6	Chi Cluster Descriptor	0.05703994931745027
PaDEL	2D	SPC-4	Simple path cluster, order 4	Chi Path Cluster Descriptor	12.664918608003473
PaDEL	2D	SPC-5	Simple path cluster, order 5	Chi Path Cluster Descriptor	17.61897684052907
PaDEL	2D	SPC-6	Simple path cluster, order 6	Chi Path Cluster Descriptor	27.16153229988092
PaDEL	2D	VPC-4	Valence path cluster, order 4	Chi Path Cluster Descriptor	2.5852903158497162
PaDEL	2D	VPC-5	Valence path cluster, order 5	Chi Path Cluster Descriptor	3.6600486088470623
PaDEL	2D	VPC-6	Valence path cluster, order 6	Chi Path Cluster Descriptor	4.863156493208749
PaDEL	2D	SP-0	Simple path, order 0	PaDEL Chi Path Descriptor	22.98276318419593
PaDEL	2D	SP-1	Simple path, order 1	PaDEL Chi Path Descriptor	14.198508308423069
PaDEL	2D	SP-2	Simple path, order 2	PaDEL Chi Path Descriptor	15.591340136580072
PaDEL	2D	SP-3	Simple path, order 3	PaDEL Chi Path Descriptor	13.34303760168983
PaDEL	2D	SP-4	Simple path, order 4	PaDEL Chi Path Descriptor	9.89015782907331
PaDEL	2D	SP-5	Simple path, order 5	PaDEL Chi Path Descriptor	8.242426838895115
PaDEL	2D	SP-6	Simple path, order 6	PaDEL Chi Path Descriptor	5.914702986795749
PaDEL	2D	SP-7	Simple path, order 7	PaDEL Chi Path Descriptor	4.806790578256335
PaDEL	2D	ASP-0	Average simple path, order 0	PaDEL Chi Path Descriptor	0.7413794575547075
PaDEL	2D	ASP-1	Average simple path, order 1	PaDEL Chi Path Descriptor	0.41760318554185494
PaDEL	2D	ASP-2	Average simple path, order 2	PaDEL Chi Path Descriptor	0.273532283097896
PaDEL	2D	ASP-3	Average simple path, order 3	PaDEL Chi Path Descriptor	0.16472885928012135
PaDEL	2D	ASP-4	Average simple path, order 4	PaDEL Chi Path Descriptor	0.09509767143339722
PaDEL	2D	ASP-5	Average simple path, order 5	PaDEL Chi Path Descriptor	0.059298034812195075
PaDEL	2D	ASP-6	Average simple path, order 6	PaDEL Chi Path Descriptor	0.03628652139138496
PaDEL	2D	ASP-7	Average simple path, order 7	PaDEL Chi Path Descriptor	0.022780998001214855
PaDEL	2D	VP-0	Valence path, order 0	PaDEL Chi Path Descriptor	15.562731659009264
PaDEL	2D	VP-1	Valence path, order 1	PaDEL Chi Path Descriptor	9.28108221358677
PaDEL	2D	VP-2	Valence path, order 2	PaDEL Chi Path Descriptor	7.633738954339766
PaDEL	2D	VP-3	Valence path, order 3	PaDEL Chi Path Descriptor	5.710457713655966
PaDEL	2D	VP-4	Valence path, order 4	PaDEL Chi Path Descriptor	4.277358317272066
PaDEL	2D	VP-5	Valence path, order 5	PaDEL Chi Path Descriptor	3.2427462567646237
PaDEL	2D	VP-6	Valence path, order 6	PaDEL Chi Path Descriptor	2.1095196727746868
PaDEL	2D	VP-7	Valence path, order 7	PaDEL Chi Path Descriptor	1.4854571260656717
PaDEL	2D	AVP-0	Average valence path, order 0	PaDEL Chi Path Descriptor	0.5020236019035247
PaDEL	2D	AVP-1	Average valence path, order 1	PaDEL Chi Path Descriptor	0.2729730062819638
PaDEL	2D	AVP-2	Average valence path, order 2	PaDEL Chi Path Descriptor	0.13392524481297835
PaDEL	2D	AVP-3	Average valence path, order 3	PaDEL Chi Path Descriptor	0.07049947794636996
PaDEL	2D	AVP-4	Average valence path, order 4	PaDEL Chi Path Descriptor	0.04112844535838525
PaDEL	2D	AVP-5	Average valence path, order 5	PaDEL Chi Path Descriptor	0.023329109760896572
PaDEL	2D	AVP-6	Average valence path, order 6	PaDEL Chi Path Descriptor	0.012941838483280286
PaDEL	2D	AVP-7	Average valence path, order 7	PaDEL Chi Path Descriptor	0.0070400811661880175
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	30.799348259719082
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	49.14930808448656
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	49.015686274509775
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	50.10800000000004
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	29.210839520958093
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	361.01754610778437
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	0.6844299613270907
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0922068463219237
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0892374727668839
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.113511111111112
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	0.6491297671324021
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	8.022612135728542
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen Descriptor	5.14334
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen Descriptor	91.26400000000008
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix Descriptor	415.9374709287258
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix Descriptor	574.1768627474752
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix Descriptor	831.8749418574517
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix Descriptor	26.834675543788762
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix Descriptor	415.9374709287258
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.633779115663339
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.020444487602043194
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	-1.413769828096541
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	213.36586555024098
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	6.882769856459387
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	16.625325949561276
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index Descriptor	578
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nwHBd	Count of E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	12.0
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	8.0
PaDEL	2D	nHBint2	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint3	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint4	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint5	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint6	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint7	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint8	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint9	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint10	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsOH	Count of atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdNH	Count of atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsSH	Count of atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsNH2	Count of atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHssNH	Count of atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHaaNH	Count of atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsNH3p	Count of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHssNH2p	Count of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsssNHp	Count of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHtCH	Count of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdCH2	Count of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHaaCH	Count of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nHCHnX	Count of atom-type H E-State: CHnX	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHCsats	Count of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	6.0
PaDEL	2D	nHCsatu	Count of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHAvin	Count of atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHother	Count of atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nHmisc	Count of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsLi	Count of atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssBe	Count of atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssBem	Count of atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsBH2	Count of atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssBH	Count of atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssB	Count of atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssBm	Count of atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsCH3	Count of atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndCH2	Count of atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssCH2	Count of atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	6.0
PaDEL	2D	ntCH	Count of atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaCH	Count of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nsssCH	Count of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddC	Count of atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ntsC	Count of atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naasC	Count of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	4.0
PaDEL	2D	naaaC	Count of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nssssC	Count of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	4.0
PaDEL	2D	nsNH3p	Count of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsNH2	Count of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssNH2p	Count of atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndNH	Count of atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssNH	Count of atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaNH	Count of atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ntN	Count of atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssNHp	Count of atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsN	Count of atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaN	Count of atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssN	Count of atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	nddsN	Count of atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naasN	Count of atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssNp	Count of atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsOH	Count of atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaO	Count of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	naOm	Count of atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsOm	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsF	Count of atom-type E-State: -F	Electrotopological State Atom Type Descriptor	9.0
PaDEL	2D	nsSiH3	Count of atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSiH2	Count of atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssSiH	Count of atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssSi	Count of atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsPH2	Count of atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssPH	Count of atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssP	Count of atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsssP	Count of atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddsP	Count of atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssssP	Count of atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSH	Count of atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndS	Count of atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssS	Count of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaS	Count of atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssS	Count of atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddssS	Count of atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssssS	Count of atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nSm	Count of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsCl	Count of atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsGeH3	Count of atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssGeH2	Count of atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssGeH	Count of atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssGe	Count of atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsAsH2	Count of atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssAsH	Count of atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssAs	Count of atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsssAs	Count of atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddsAs	Count of atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssssAs	Count of atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSeH	Count of atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndSe	Count of atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSe	Count of atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaSe	Count of atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssSe	Count of atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssssSe	Count of atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddssSe	Count of atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsBr	Count of atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSnH3	Count of atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSnH2	Count of atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssSnH	Count of atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssSn	Count of atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsI	Count of atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsPbH3	Count of atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssPbH2	Count of atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssPbH	Count of atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssPb	Count of atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SwHBd	Sum of E-States for weak hydrogen bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	140.6426544497186
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	-1.0107536139455768
PaDEL	2D	SHBint2	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint3	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint5	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint6	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint7	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint8	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint9	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint10	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsOH	Sum of atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdNH	Sum of atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsSH	Sum of atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsNH2	Sum of atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHssNH	Sum of atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHaaNH	Sum of atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsNH3p	Sum of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHssNH2p	Sum of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsssNHp	Sum of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHtCH	Sum of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdCH2	Sum of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHaaCH	Sum of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	1.6608365221088432
PaDEL	2D	SHCHnX	Sum of atom-type H E-State: CHnX	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHCsats	Sum of atom-type H E-State: H on C sp3 bonded to saturated C	Electrotopological State Atom Type Descriptor	3.6674042846783648
PaDEL	2D	SHCsatu	Sum of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHAvin	Sum of atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHother	Sum of atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	1.6608365221088432
PaDEL	2D	SHmisc	Sum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsLi	Sum of atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssBe	Sum of atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssBem	Sum of atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsBH2	Sum of atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssBH	Sum of atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssB	Sum of atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssBm	Sum of atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsCH3	Sum of atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdCH2	Sum of atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssCH2	Sum of atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	2.9733490680095116
PaDEL	2D	StCH	Sum of atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaCH	Sum of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	0.8659462396069537
PaDEL	2D	SsssCH	Sum of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddC	Sum of atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	StsC	Sum of atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaasC	Sum of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	-0.5974401218820848
PaDEL	2D	SaaaC	Sum of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	-1.2792597316704457
PaDEL	2D	SssssC	Sum of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	-26.88065074467447
PaDEL	2D	SsNH3p	Sum of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsNH2	Sum of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssNH2p	Sum of atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdNH	Sum of atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssNH	Sum of atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaNH	Sum of atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	StN	Sum of atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssNHp	Sum of atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsN	Sum of atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaN	Sum of atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssN	Sum of atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	1.9110385403587513
PaDEL	2D	SddsN	Sum of atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaasN	Sum of atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssNp	Sum of atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsOH	Sum of atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.892022904069036
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaO	Sum of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	4.963194326341648
PaDEL	2D	SaOm	Sum of atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsOm	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsF	Sum of atom-type E-State: -F	Electrotopological State Atom Type Descriptor	121.87639867894917
PaDEL	2D	SsSiH3	Sum of atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSiH2	Sum of atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssSiH	Sum of atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssSi	Sum of atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsPH2	Sum of atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssPH	Sum of atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssP	Sum of atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsssP	Sum of atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddsP	Sum of atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssssP	Sum of atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSH	Sum of atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdS	Sum of atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssS	Sum of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaS	Sum of atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssS	Sum of atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddssS	Sum of atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssssS	Sum of atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SSm	Sum of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsCl	Sum of atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsGeH3	Sum of atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssGeH2	Sum of atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssGeH	Sum of atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssGe	Sum of atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsAsH2	Sum of atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssAsH	Sum of atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssAs	Sum of atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsssAs	Sum of atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddsAs	Sum of atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssssAs	Sum of atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSeH	Sum of atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdSe	Sum of atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSe	Sum of atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaSe	Sum of atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssSe	Sum of atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssssSe	Sum of atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddssSe	Sum of atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsBr	Sum of atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSnH3	Sum of atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSnH2	Sum of atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssSnH	Sum of atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssSn	Sum of atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsI	Sum of atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsPbH3	Sum of atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssPbH2	Sum of atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssPbH	Sum of atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssPb	Sum of atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minwHBd	Minimum E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.9110385403587513
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	-1.9218315381708233
PaDEL	2D	minHBint2	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint3	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint4	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint5	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint6	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint7	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint8	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint9	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint10	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsOH	Minimum atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdNH	Minimum atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsSH	Minimum atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsNH2	Minimum atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHssNH	Minimum atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHaaNH	Minimum atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsNH3p	Minimum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHssNH2p	Minimum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsssNHp	Minimum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHtCH	Minimum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdCH2	Minimum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHaaCH	Minimum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.7013176729024941
PaDEL	2D	minHCHnX	Minimum atom-type H E-State: CHnX	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHCsats	Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.5444228947509522
PaDEL	2D	minHCsatu	Minimum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHAvin	Minimum atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHother	Minimum atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	0.7013176729024941
PaDEL	2D	minHmisc	Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsLi	Minimum atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssBe	Minimum atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssBem	Minimum atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsBH2	Minimum atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssBH	Minimum atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssB	Minimum atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssBm	Minimum atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsCH3	Minimum atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindCH2	Minimum atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssCH2	Minimum atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	0.2393271683673468
PaDEL	2D	mintCH	Minimum atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaCH	Minimum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	-0.14758692365835246
PaDEL	2D	minsssCH	Minimum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddC	Minimum atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mintsC	Minimum atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaasC	Minimum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	-1.9218315381708233
PaDEL	2D	minaaaC	Minimum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	-0.7780097316704462
PaDEL	2D	minssssC	Minimum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	-7.050466939090452
PaDEL	2D	minsNH3p	Minimum atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsNH2	Minimum atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssNH2p	Minimum atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindNH	Minimum atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssNH	Minimum atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaNH	Minimum atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mintN	Minimum atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssNHp	Minimum atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsN	Minimum atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaN	Minimum atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssN	Minimum atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	1.9110385403587513
PaDEL	2D	minddsN	Minimum atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaasN	Minimum atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssNp	Minimum atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsOH	Minimum atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindO	Minimum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.892022904069036
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaO	Minimum atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	4.963194326341648
PaDEL	2D	minaOm	Minimum atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsOm	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsF	Minimum atom-type E-State: -F	Electrotopological State Atom Type Descriptor	12.513584012755189
PaDEL	2D	minsSiH3	Minimum atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSiH2	Minimum atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssSiH	Minimum atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssSi	Minimum atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsPH2	Minimum atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssPH	Minimum atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssP	Minimum atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsssP	Minimum atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddsP	Minimum atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssssP	Minimum atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSH	Minimum atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindS	Minimum atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssS	Minimum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaS	Minimum atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssS	Minimum atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddssS	Minimum atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssssS	Minimum atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minSm	Minimum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsCl	Minimum atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsGeH3	Minimum atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssGeH2	Minimum atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssGeH	Minimum atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssGe	Minimum atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsAsH2	Minimum atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssAsH	Minimum atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssAs	Minimum atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsssAs	Minimum atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddsAs	Minimum atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssssAs	Minimum atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSeH	Minimum atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindSe	Minimum atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSe	Minimum atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaSe	Minimum atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssSe	Minimum atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssssSe	Minimum atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddssSe	Minimum atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsBr	Minimum atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSnH3	Minimum atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSnH2	Minimum atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssSnH	Minimum atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssSn	Minimum atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsI	Minimum atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsPbH3	Minimum atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssPbH2	Minimum atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssPbH	Minimum atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssPb	Minimum atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxwHBd	Maximum E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	14.707134983623078
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.0135331632653062
PaDEL	2D	maxHBint2	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint3	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint5	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint6	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint7	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint8	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint9	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint10	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsOH	Maximum atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdNH	Maximum atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsSH	Maximum atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsNH2	Maximum atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHssNH	Maximum atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHaaNH	Maximum atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsNH3p	Maximum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHssNH2p	Maximum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsssNHp	Maximum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHtCH	Maximum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdCH2	Maximum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHaaCH	Maximum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.9595188492063491
PaDEL	2D	maxHCHnX	Maximum atom-type H E-State: CHnX	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHCsats	Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.7048587490551776
PaDEL	2D	maxHCsatu	Maximum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHAvin	Maximum atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHother	Maximum atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	0.9595188492063491
PaDEL	2D	maxHmisc	Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsLi	Maximum atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBe	Maximum atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBem	Maximum atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsBH2	Maximum atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBH	Maximum atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssB	Maximum atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBm	Maximum atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsCH3	Maximum atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdCH2	Maximum atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssCH2	Maximum atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	0.6264538503073405
PaDEL	2D	maxtCH	Maximum atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaCH	Maximum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0135331632653062
PaDEL	2D	maxsssCH	Maximum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddC	Maximum atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxtsC	Maximum atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaasC	Maximum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.5981462191358029
PaDEL	2D	maxaaaC	Maximum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssC	Maximum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsNH3p	Maximum atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsNH2	Maximum atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssNH2p	Maximum atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdNH	Maximum atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssNH	Maximum atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaNH	Maximum atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxtN	Maximum atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssNHp	Maximum atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsN	Maximum atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaN	Maximum atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssN	Maximum atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	1.9110385403587513
PaDEL	2D	maxddsN	Maximum atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaasN	Maximum atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssNp	Maximum atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsOH	Maximum atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.892022904069036
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaO	Maximum atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	4.963194326341648
PaDEL	2D	maxaOm	Maximum atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsOm	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsF	Maximum atom-type E-State: -F	Electrotopological State Atom Type Descriptor	14.707134983623078
PaDEL	2D	maxsSiH3	Maximum atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssSiH2	Maximum atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssSiH	Maximum atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssSi	Maximum atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsPH2	Maximum atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssPH	Maximum atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssP	Maximum atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsssP	Maximum atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddsP	Maximum atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssssP	Maximum atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsSH	Maximum atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdS	Maximum atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssS	Maximum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaS	Maximum atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdssS	Maximum atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddssS	Maximum atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssssS	Maximum atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxSm	Maximum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsCl	Maximum atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsGeH3	Maximum atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssGeH2	Maximum atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssGeH	Maximum atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssGe	Maximum atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsAsH2	Maximum atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssAsH	Maximum atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssAs	Maximum atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsssAs	Maximum atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddsAs	Maximum atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssssAs	Maximum atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsSeH	Maximum atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdSe	Maximum atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssSe	Maximum atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaSe	Maximum atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdssSe	Maximum atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssssSe	Maximum atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddssSe	Maximum atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsBr	Maximum atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsSnH3	Maximum atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssSnH2	Maximum atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssSnH	Maximum atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssSn	Maximum atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsI	Maximum atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsPbH3	Maximum atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssPbH2	Maximum atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssPbH	Maximum atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssPb	Maximum atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	sumI	Sum of the intrinsic state values I	Electrotopological State Atom Type Descriptor	114.16666666666667
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type Descriptor	3.6827956989247315
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type Descriptor	1.8934932051524314
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type Descriptor	14.707134983623078
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type Descriptor	-0.01557020030234324
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type Descriptor	-7.050466939090452
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type Descriptor	11.256618588239512
PaDEL	2D	MAXDN	Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	8.300466939090452
PaDEL	2D	MAXDP	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	6.707134983623078
PaDEL	2D	DELS	Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	112.46323181871973
PaDEL	2D	MAXDN2	Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	8.300466939090452
PaDEL	2D	MAXDP2	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	6.707134983623078
PaDEL	2D	DELS2	Sum of all atoms intrinsic state differences (measure of total charge transfer in the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	112.46323181871973
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom Descriptor	13.13805
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.42381
PaDEL	2D	ETA_dAlpha_A	A measure of count of non-hydrogen heteroatoms	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_dAlpha_B	A measure of count of hydrogen bond acceptor atoms and/or polar surface area	Extended Topochemical Atom Descriptor	0.07619
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.84138
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	1.08587
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.44253
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.75115
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	1.08587
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom Descriptor	0.39885
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom Descriptor	0.09023
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom Descriptor	-0.30862
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom Descriptor	0.39029
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.324
PaDEL	2D	ETA_dPsi_B	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Shape_P	Shape index P	Extended Topochemical Atom Descriptor	0.22109
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom Descriptor	0.29685
PaDEL	2D	ETA_Shape_X	Shape index X	Extended Topochemical Atom Descriptor	0.15223
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom Descriptor	32.75
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	1.05645
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom Descriptor	20.75
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.66935
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom Descriptor	12.0
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.3871
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom Descriptor	-8.75
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom Descriptor	-0.28226
PaDEL	2D	ETA_Beta_ns_d	A measure of lone electrons entering into resonance	Extended Topochemical Atom Descriptor	0.5
PaDEL	2D	ETA_BetaP_ns_d	A measure of lone electrons entering into resonance relative to molecular size	Extended Topochemical Atom Descriptor	0.01613
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom Descriptor	34.33826
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom Descriptor	1.10769
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom Descriptor	70.80051
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom Descriptor	36.46225
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom Descriptor	1.1762
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom Descriptor	7.91331
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom Descriptor	0.25527
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom Descriptor	14.19846
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom Descriptor	6.28516
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom Descriptor	0.20275
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom Descriptor	1.21554
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom Descriptor	0.03921
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom Descriptor	1.55954
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom Descriptor	0.05031
PaDEL	2D	FMF	Complexity of a molecule	FMFDescriptor	0.37777777777777777
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity Descriptor	226.12
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count Descriptor	1
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)	PaDEL HBond Acceptor Count Descriptor	3
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio Descriptor	0.5263157894736842
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	1.8353438368359996
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.5295472624674935
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	4.452855596281599
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	4.630633374059377
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	4.763966707392709
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	4.8973000407260425
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	82.59047265761998
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	158.8296268110372
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	200.37850183267196
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	208.37850183267196
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	214.3785018326719
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	220.3785018326719
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.33419390588990805
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.642687850632124
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.8108111266227312
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.8431823089284981
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.867460695657823
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.8917390823871482
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	3.6565092594936752
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	1.9623058338621813
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	1.038997500048076
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.861219722270298
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.727886388936966
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.5945530556036323
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.3181839784405603
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.6118991807017179
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.7719683258308158
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.8027887309649137
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.8259040348154869
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.8490193386660604
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	20.555451543242626
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	39.040049080960216
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	47.616034560543774
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	49.88290707041044
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	50.50582485103266
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	51.128742631654895
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	108.87494014707424
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	67.98353412737119
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	45.436858716840185
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	40.363539466076816
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	38.989382534374734
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	37.61522560267266
PaDEL	2D	Kier1	First kappa shape index	Kappa Shape Indices Descriptor	24.134948096885815
PaDEL	2D	Kier2	Second kappa shape index	Kappa Shape Indices Descriptor	7.765466297322253
PaDEL	2D	Kier3	Third kappa (κ) shape index	Kappa Shape Indices Descriptor	3.584819387288523
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain Descriptor	13
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System Descriptor	12
PaDEL	2D	nAtomLAC	Number of atoms in the longest aliphatic chain	Longest Aliphatic Chain Descriptor	4
PaDEL	2D	MLogP	Mannhold LogP	Mannhold Log PDescriptor	2.2299999999999995
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	Mc Gowan Volume Descriptor	2.5128
PaDEL	2D	MDEC-11	Molecular distance edge between all primary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-12	Molecular distance edge between all primary and secondary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-13	Molecular distance edge between all primary and tertiary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-14	Molecular distance edge between all primary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-22	Molecular distance edge between all secondary carbons	MDEDescriptor	8.804731548091553
PaDEL	2D	MDEC-23	Molecular distance edge between all secondary and tertiary carbons	MDEDescriptor	18.475357040350822
PaDEL	2D	MDEC-24	Molecular distance edge between all secondary and quaternary carbons	MDEDescriptor	5.1259104046615915
PaDEL	2D	MDEC-33	Molecular distance edge between all tertiary carbons	MDEDescriptor	9.883989415152922
PaDEL	2D	MDEC-34	Molecular distance edge between all tertiary and quaternary carbons	MDEDescriptor	6.560675459409293
PaDEL	2D	MDEC-44	Molecular distance edge between all quaternary carbons	MDEDescriptor	3.965406456500188
PaDEL	2D	MDEO-11	Molecular distance edge between all primary oxygens	MDEDescriptor	0.0
PaDEL	2D	MDEO-12	Molecular distance edge between all primary and secondary oxygens	MDEDescriptor	0.4999999999999999
PaDEL	2D	MDEO-22	Molecular distance edge between all secondary oxygens	MDEDescriptor	0.0
PaDEL	2D	MDEN-11	Molecular distance edge between all primary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-12	Molecular distance edge between all primary and secondary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-13	Molecular distance edge between all primary and tertiary niroqens	MDEDescriptor	0.0
PaDEL	2D	MDEN-22	Molecular distance edge between all secondary nitroqens	MDEDescriptor	0.0
PaDEL	2D	MDEN-23	Molecular distance edge between all secondary and tertiary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-33	Molecular distance edge between all tertiary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFERDescriptor	0.003
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	0.774
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	0.837
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFERDescriptor	1.649
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFERDescriptor	0.8980000000000001
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFERDescriptor	9.927000000000001
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count Descriptor	57.0
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count Descriptor	81.0
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count Descriptor	104.0
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count Descriptor	139.0
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count Descriptor	163.0
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count Descriptor	211.0
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count Descriptor	262.0
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count Descriptor	313.0
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count Descriptor	325.0
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count Descriptor	1720.0
PaDEL	2D	piPC1	Conventional bond order ID number of order 1 (ln(1+x)	Path Count Descriptor	3.725693427236653
PaDEL	2D	piPC2	Conventional bond order ID number of order 2 (ln(1+x)	Path Count Descriptor	4.42484663185681
PaDEL	2D	piPC3	Conventional bond order ID number of order 3 (ln(1+x)	Path Count Descriptor	5.025523906590006
PaDEL	2D	piPC4	Conventional bond order ID number of order 4 (ln(1+x)	Path Count Descriptor	5.6423502351377
PaDEL	2D	piPC5	Conventional bond order ID number of order 5 (ln(1+x)	Path Count Descriptor	6.305476610426583
PaDEL	2D	piPC6	Conventional bond order ID number of order 6 (ln(1+x)	Path Count Descriptor	6.766731603456375
PaDEL	2D	piPC7	Conventional bond order ID number of order 7 (ln(1+x)	Path Count Descriptor	7.264358345337738
PaDEL	2D	piPC8	Conventional bond order ID number of order 8 (ln(1+x)	Path Count Descriptor	7.691767404595699
PaDEL	2D	piPC9	Conventional bond order ID number of order 9 (ln(1+x)	Path Count Descriptor	8.073519857416532
PaDEL	2D	piPC10	Conventional bond order ID number of order 10 (ln(1+x)	Path Count Descriptor	8.202446058928214
PaDEL	2D	TpiPC	Total conventional bond order (up to order 10) (ln(1+x))	Path Count Descriptor	9.431430566595713
PaDEL	2D	R_TpiPCTPC	Ratio of total conventional bond order (up to order 10) with total path count (up to order 10)	Path Count Descriptor	7.251953125
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number Descriptor	0.45454545454545453
PaDEL	2D	nRing	Number of rings	Ring Count Descriptor	4.0
PaDEL	2D	n3Ring	Number of 3-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n4Ring	Number of 4-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n5Ring	Number of 5-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count Descriptor	4.0
PaDEL	2D	n7Ring	Number of 7-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n8Ring	Number of 8-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n9Ring	Number of 9-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n10Ring	Number of 10-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n11Ring	Number of 11-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n12Ring	Number of 12-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	nG12Ring	Number of >12-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	nFRing	Number of fused rings	Ring Count Descriptor	8.0
PaDEL	2D	nF4Ring	Number of 4-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF5Ring	Number of 5-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF6Ring	Number of 6-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF7Ring	Number of 7-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF8Ring	Number of 8-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF9Ring	Number of 9-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF10Ring	Number of 10-membered fused rings	Ring Count Descriptor	4.0
PaDEL	2D	nF11Ring	Number of 11-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF12Ring	Number of 12-membered fused rings	Ring Count Descriptor	1.0
PaDEL	2D	nFG12Ring	Number of >12-membered fused rings	Ring Count Descriptor	3.0
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count Descriptor	12.0
PaDEL	2D	nT4Ring	Number of 4-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT5Ring	Number of 5-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count Descriptor	4.0
PaDEL	2D	nT7Ring	Number of 7-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT8Ring	Number of 8-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT9Ring	Number of 9-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT10Ring	Number of 10-membered rings (includes counts from fused rings)	Ring Count Descriptor	4.0
PaDEL	2D	nT11Ring	Number of 11-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT12Ring	Number of 12-membered rings (includes counts from fused rings)	Ring Count Descriptor	1.0
PaDEL	2D	nTG12Ring	Number of >12-membered rings (includes counts from fused rings)	Ring Count Descriptor	3.0
PaDEL	2D	nHeteroRing	Number of rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	3.0
PaDEL	2D	n3HeteroRing	Number of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n4HeteroRing	Number of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n5HeteroRing	Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n6HeteroRing	Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	3.0
PaDEL	2D	n7HeteroRing	Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n8HeteroRing	Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n9HeteroRing	Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n10HeteroRing	Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n11HeteroRing	Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n12HeteroRing	Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nG12HeteroRing	Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nFHeteroRing	Number of fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF4HeteroRing	Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF5HeteroRing	Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF6HeteroRing	Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF7HeteroRing	Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF8HeteroRing	Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF9HeteroRing	Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF10HeteroRing	Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	4.0
PaDEL	2D	nF11HeteroRing	Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF12HeteroRing	Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	1.0
PaDEL	2D	nFG12HeteroRing	Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	3.0
PaDEL	2D	nTHeteroRing	Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT4HeteroRing	Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT5HeteroRing	Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT6HeteroRing	Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	3.0
PaDEL	2D	nT7HeteroRing	Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT8HeteroRing	Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT9HeteroRing	Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT10HeteroRing	Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	4.0
PaDEL	2D	nT11HeteroRing	Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT12HeteroRing	Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	1.0
PaDEL	2D	nTG12HeteroRing	Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	3.0
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	4.0
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.11764705882352941
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	13.0
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.38235294117647056
PaDEL	2D	LipinskiFailures	Number failures of the Lipinski's Rule Of 5	Rule Of Five Descriptor	1
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological Descriptor	6.0
PaDEL	2D	topoDiameter	Topological diameter (maximum atom eccentricity)	Topological Descriptor	11.0
PaDEL	2D	topoShape	Petitjean topological shape index	Topological Descriptor	0.8333333333333334
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge Descriptor	10.0
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge Descriptor	7.111111111111119
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge Descriptor	4.1875
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge Descriptor	3.3644444444444455
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge Descriptor	1.8055555555555534
PaDEL	2D	GGI6	Topological charge index of order 6	Topological Charge Descriptor	1.44734693877551
PaDEL	2D	GGI7	Topological charge index of order 7	Topological Charge Descriptor	1.0434027777777777
PaDEL	2D	GGI8	Topological charge index of order 8	Topological Charge Descriptor	0.6737213403880069
PaDEL	2D	GGI9	Topological charge index of order 9	Topological Charge Descriptor	0.3581250000000002
PaDEL	2D	GGI10	Topological charge index of order 10	Topological Charge Descriptor	0.1734516886032037
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge Descriptor	0.29411764705882354
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge Descriptor	0.1247563352826512
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge Descriptor	0.06068840579710145
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge Descriptor	0.051760683760683775
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge Descriptor	0.030092592592592556
PaDEL	2D	JGI6	Mean topological charge index of order 6	Topological Charge Descriptor	0.028379351740696276
PaDEL	2D	JGI7	Mean topological charge index of order 7	Topological Charge Descriptor	0.022200059101654845
PaDEL	2D	JGI8	Mean topological charge index of order 8	Topological Charge Descriptor	0.018208684875351537
PaDEL	2D	JGI9	Mean topological charge index of order 9	Topological Charge Descriptor	0.014921875000000008
PaDEL	2D	JGI10	Mean topological charge index of order 10	Topological Charge Descriptor	0.011563445906880247
PaDEL	2D	JGT	Global topological charge index	Topological Charge Descriptor	0.6666890811164354
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix Descriptor	151.04536406631127
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix Descriptor	218.2198800464604
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	302.0907281326227
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	9.744862197826539
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix Descriptor	151.04536406631127
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	0.015435462360135821
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	4.979181406495427E-4
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	-12.930371765131532
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	354.2296648110072
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	11.426763381000232
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	18.196830967619473
PaDEL	2D	TopoPSA	Topological polar surface area	TPSADescriptor	33.45
PaDEL	2D	VABC	Van der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]	VABCDescriptor	335.95728154711446
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdj Ma Descriptor	5.954196310386876
PaDEL	2D	MWC2	Molecular walk count of order 2 (ln(1+x)	Walk Count Descriptor	5.209486152841421
PaDEL	2D	MWC3	Molecular walk count of order 3 (ln(1+x)	Walk Count Descriptor	6.129050210060545
PaDEL	2D	MWC4	Molecular walk count of order 4 (ln(1+x)	Walk Count Descriptor	7.0909098220799835
PaDEL	2D	MWC5	Molecular walk count of order 5 (ln(1+x)	Walk Count Descriptor	8.037543185118697
PaDEL	2D	MWC6	Molecular walk count of order 6 (ln(1+x)	Walk Count Descriptor	8.999001866111735
PaDEL	2D	MWC7	Molecular walk count of order 7 (ln(1+x)	Walk Count Descriptor	9.953182069559979
PaDEL	2D	MWC8	Molecular walk count of order 8 (ln(1+x)	Walk Count Descriptor	10.91492481446108
PaDEL	2D	MWC9	Molecular walk count of order 9 (ln(1+x)	Walk Count Descriptor	11.872269842797857
PaDEL	2D	MWC10	Molecular walk count of order 10 (ln(1+x)	Walk Count Descriptor	12.834203857659393
PaDEL	2D	TWC	Total walk count (up to order 10)	Walk Count Descriptor	146.04057182069067
PaDEL	2D	SRW2	Self-returning walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.23410650459726
PaDEL	2D	SRW3	Self-returning walk count of order 3 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW4	Self-returning walk count of order 4 (ln(1+x)	Walk Count Descriptor	5.6937321388027
PaDEL	2D	SRW5	Self-returning walk count of order 5 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW6	Self-returning walk count of order 6 (ln(1+x)	Walk Count Descriptor	7.362010551259734
PaDEL	2D	SRW7	Self-returning walk count of order 7 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW8	Self-returning walk count of order 8 (ln(1+x)	Walk Count Descriptor	9.125326997649227
PaDEL	2D	SRW9	Self-returning walk count of order 9 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW10	Self-returning walk count of order 10 (ln(1+x)	Walk Count Descriptor	10.938076742769116
PaDEL	2D	TSRW	Total self-return walk count (up to order 10) (ln(1+x))	Walk Count Descriptor	11.118874961677317
PaDEL	2D	MW	Molecular weight	PaDEL Weight Descriptor	459.0880826680004
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight Descriptor	10.201957392622232
PaDEL	2D	WTPT-1	Molecular ID	PaDEL Weighted Path Descriptor	62.506483482671655
PaDEL	2D	WTPT-2	Molecular ID / number of atoms	PaDEL Weighted Path Descriptor	2.016338176860376
PaDEL	2D	WTPT-3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path Descriptor	30.83956005969319
PaDEL	2D	WTPT-4	Sum of path lengths starting from oxygens	PaDEL Weighted Path Descriptor	5.693302602100706
PaDEL	2D	WTPT-5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path Descriptor	3.5427524444399148
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers Descriptor	2278.0
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers Descriptor	69.0
PaDEL	2D	XLogP	XLogP	XLog PDescriptor	6.2379999999999995
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index Descriptor	182.0
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	11.0
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	31.0
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	34.0
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	1.0
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	2.0
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	3.0
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	0.0
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	5.4815000000000005
Pybel	2D	MR	molar refractivity	Molecular property descriptor	94.78700000000003
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	459.30558879999967
Pybel	1D	nF	Number of Fluorine Atoms	Constitutional descriptor	9.0
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	22.0
Pybel	1D	tbonds	Number of triple bonds	Constitutional descriptor	0.0
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	33.45

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We have built a comprehensive resource which compiles potential endocrine disrupting chemicals (EDCs) based on the observed adverse effects or endocrine-mediated endpoints in published experiments on humans or rodents to support basic research. We are not responsible for any errors or omissions in the published research articles or supporting literature on potential EDCs compiled in this resource. Users are advised to exercise their own judgement on the weight of evidence for potential EDCs compiled in this resource. Importantly, our sole goal to build this resource on potential EDCs is to enable future basic research towards better understanding of the systems-level perturbations upon chemical exposure rather than influencing regulatory advice on chemical use.

9-(nonafluorobutyl)-2,3,6,7-tetrahydro-1H,5H,11H-pyrano[2,3-f]pyrido[3,2,1-ij]quinolin-11-one

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