DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.282615619598788
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	1.82054151096965
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	769.282407845485
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	16.7778101141225
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	12.7158969305102
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	12.7158969305102
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	11.7371834430179
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	7.37346234562713
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	7.37346234562713
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	4.95072794351546
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.95072794351546
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	3.27439983711718
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.27439983711718
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	2.1402215409376
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.1402215409376
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.935060429984074
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	11.9386105759037
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	9.58907436814364
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	11.126902983394
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	11.4990236665678
RDKit	2D	EState_VSA5	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	12.1327341369232
RDKit	2D	EState_VSA6	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	60.6636706846161
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	12.1327341369232
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	9.4737259076001
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	318.089208928
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.5
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	0.833333333333333
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	1.20833333333333
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	3
RDKit	1D	fr_C_O	Number of carbonyl O	Constitutional descriptor	2
RDKit	1D	fr_C_O_noCOO	Number of carbonyl O, excluding COOH	Constitutional descriptor	2
RDKit	1D	fr_ester	Number of esters	Constitutional descriptor	2
RDKit	1D	fr_ether	Number of ether oxygens	Constitutional descriptor	2
RDKit	1D	fr_para_hydroxylation	Number of para-hydroxylation sites	Constitutional descriptor	2
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-3.4
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	24
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	304.216
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.000671782302626888
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	403903.974876219
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	15.4939619390712
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	7.24167627835448
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	3.67407407407408
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	138.82561041952
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	12.3617948475687
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.42292166398673
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	12.3617948475687
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.343910520125509
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.15489276266062
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.343910520125509
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-0.609433631477282
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.42292166398673
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	4.125
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	89.243
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	318.328
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	4
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.354488352810073
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.794104397472834
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles for a molecule	Constitutional descriptor	3
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	3
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	4
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	4
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	4
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	118
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.926695887608172
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	9.4737259076001
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	11.4990236665678
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	11.9386105759037
RDKit	2D	PEOE_VSA3	MOE Charge VSA Descriptor 3	MOE-type descriptor	9.58907436814364
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	48.5309365476929
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	36.3982024107697
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	11.126902983394
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	1182.08591439165
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	2648.04080407132
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	3334.62553852929
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.53607420694337
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	3.35465737751714
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	3
RDKit	2D	SlogP_VSA1	MOE logP VSA Descriptor 1	MOE-type descriptor	9.4737259076001
RDKit	2D	SlogP_VSA11	MOE logP VSA Descriptor 11	MOE-type descriptor	11.4990236665678
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	11.9386105759037
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	20.7159773515376
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	84.9291389584626
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	19.0628002757437
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	11.9386105759037
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	96.0560419418566
RDKit	2D	SMR_VSA9	MOE MR VSA Descriptor 9	MOE-type descriptor	11.4990236665678
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.291687922321814
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	52.6
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	10.5895058578987
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	24.7235896951373
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	0.30978552532124
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-0.397145444342412
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	23.7742643659851
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGPDescriptor	-0.1822
PaDEL	2D	ALogp2	Square of ALogP	ALOGPDescriptor	0.03319684
PaDEL	2D	AMR	Molar refractivity	ALOGPDescriptor	12.583400000000001
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol Descriptor	47.743101999999986
PaDEL	2D	naAromAtom	Number of aromatic atoms	Aromatic Atoms Count Descriptor	18
PaDEL	2D	nAromBond	Number of aromatic bonds	Aromatic Bonds Count Descriptor	18
PaDEL	2D	nAtom	Number of atoms	Atom Count Descriptor	38
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count Descriptor	24
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count Descriptor	14
PaDEL	2D	nC	Number of carbon atoms	Atom Count Descriptor	20
PaDEL	2D	nO	Number of oxygen atoms	Atom Count Descriptor	4
PaDEL	2D	nF	Number of fluorine atoms	Atom Count Descriptor	0.0
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	0.0
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	3923.3793200000005
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	4207.765586000002
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	5850.585281999998
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	6014.475578000003
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	5884.182008000003
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	5822.609600000006
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	5010.694710000002
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	5039.031861
PaDEL	2D	ATS8m	Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	4109.859302000008
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	9771.073564877057
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	11893.027676628786
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	16231.648470893731
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	16820.625266405747
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	14869.519711319857
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	14438.186106808007
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	15161.097259593993
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	15734.571381655835
PaDEL	2D	ATS8v	Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	13281.23157586973
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	298.2756799999999
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	310.660472
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	487.2405840000005
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	616.6014320000005
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	585.7190240000006
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	536.0885120000003
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	473.5329360000002
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	540.6728520000005
PaDEL	2D	ATS8e	Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	584.2286960000006
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	64.575396667886
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	79.40366033999996
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	110.11396867999989
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	114.96490319733886
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	96.3749677564899
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	92.13788404824497
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	103.74575870799994
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	112.21720275139582
PaDEL	2D	ATS8p	Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	97.23332528618788
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	5866.539393349485
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	5599.662760270602
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	8928.145081046201
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	12051.201430048333
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	11234.64768022549
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	9859.077598752147
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	8813.294779902997
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	10511.87898436369
PaDEL	2D	ATS8i	Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	11908.520272678785
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	209.16666666666663
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	146.99999999999997
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	250.44444444444446
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	278.33333333333326
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	319.55555555555566
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	378.4722222222223
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	239.33333333333334
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	248.77777777777771
PaDEL	2D	ATS8s	Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	256.00000000000006
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	103.24682421052633
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	105.19413965000005
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	94.36427874193545
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	76.13260225316459
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	81.72475011111116
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	92.4223746031747
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	83.51157850000003
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	70.97227973239437
PaDEL	2D	AATS8m	Average Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	54.07709607894748
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	257.1335148651857
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	297.32569191571963
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	261.80078178860856
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	212.91930716969298
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	206.52110710166468
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	229.17755725092076
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	252.68495432656655
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	221.6136814317723
PaDEL	2D	AATS8v	Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	174.7530470509175
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.849359999999997
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.766511800000001
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.858719096774202
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.805081417721525
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.134986444444452
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.509341460317465
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.892215600000003
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.6151105915493025
PaDEL	2D	AATS8e	Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.687219684210534
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	1.6993525438917367
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.985091508499999
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.776031752903224
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.455251939206821
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.3385412188401373
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	1.4625060960038885
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.7290959784666657
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.5805239824140256
PaDEL	2D	AATS8p	Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.2793858590287879
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	154.38261561446015
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	139.99156900676505
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	144.0023400168742
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	152.54685354491562
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	156.03677333646513
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	156.49329521828804
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	146.88824633171663
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	148.05463358258717
PaDEL	2D	AATS8i	Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	156.6910562194577
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	5.50438596491228
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	3.6749999999999994
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	4.039426523297491
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	3.5232067510548513
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	4.438271604938273
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	6.007495590828925
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	3.988888888888889
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	3.503912363067292
PaDEL	2D	AATS8s	Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	3.3684210526315796
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.5383848273571309
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.3262959973632113
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.145217441493769
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-0.051900473930644946
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.25206268012343414
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.36300485960389334
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.1505109614892967
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.017825309064303792
PaDEL	2D	ATSC8c	Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.009503292682045906
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	1256.7289098947365
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	55.395511163435685
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-95.10101224930642
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	221.18374342936323
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	188.00225830470964
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	-118.09190703601026
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-555.3444407811628
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-360.2572072770084
PaDEL	2D	ATSC8m	Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-301.7144171578958
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	1854.3320077902556
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	3.3973676505496115
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-604.1615107044612
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.6667418443820168
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	126.77801008695457
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	474.07412296321894
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-300.64799133334674
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-844.1607649404419
PaDEL	2D	ATSC8v	Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-386.5648539533687
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	3.5725490526315817
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.06751984487534622
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.4867315457063712
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.4791250304709143
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.3907691523545664
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.711118360110809
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.3424437673130176
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.15521049307479362
PaDEL	2D	ATSC8e	Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.8889090526315789
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	9.028853999928
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.37525713031799945
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-3.068562991774
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-1.758525006053999
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-1.1955610468079996
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	4.972066583335999
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.24072556655000013
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-4.419540490755
PaDEL	2D	ATSC8p	Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-1.7306964896979997
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	51.98620752881215
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-2.7698959529490548
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-16.58385300380644
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-12.924626509129093
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-10.321960317541123
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	32.43207572131225
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	3.516606553179969
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-25.19478581421779
PaDEL	2D	ATSC8i	Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-9.812174210318888
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	68.92982456140354
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-5.066481994459834
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	13.076485072329953
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-0.03393351800554156
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-7.057094490612499
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	7.759618344105871
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-31.029547553093263
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-2.7621575869498285
PaDEL	2D	ATSC8s	Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-12.947368421052651
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.014168021772556076
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.008157399934080283
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.002342216798286597
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-6.569680244385436E-4
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.0035008705572699187
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.005761981898474497
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.002508516024821612
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	2.510606910465323E-4
PaDEL	2D	AATSC8c	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.2504332476376192E-4
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	33.07181341828254
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	1.3848877790858922
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-1.533887294343652
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	2.799794220624851
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	2.6111424764543005
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	-1.8744747148573055
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-9.255740679686047
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-5.074045172915611
PaDEL	2D	AATSC8m	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-3.969926541551261
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	48.79821073132251
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.08493419126374029
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-9.744540495233245
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.008439770182050846
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.7608056956521467
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	7.524986078781253
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-5.010799855555779
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-11.889588238597774
PaDEL	2D	AATSC8v	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-5.086379657281167
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.09401444875346268
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0016879961218836555
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.02397954105978018
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0060648738034292955
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.019316238227146756
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.01128759301763189
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.022374062788550295
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0021860632827435723
PaDEL	2D	AATSC8e	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.011696171745152355
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	0.23760142105073684
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.009381428257949987
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.049492951480225804
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.022259810203215175
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.016605014538999995
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.0789216917989841
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.004012092775833335
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.062247049165563374
PaDEL	2D	AATSC8p	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.022772322232868417
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	1.3680580928634776
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.06924739882372637
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.2674815000613942
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.16360286720416573
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-0.14336055996584893
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.5147948527192421
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.05861010921966615
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.3548561382284196
PaDEL	2D	AATSC8i	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.12910755539893273
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	1.8139427516158826
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.12666204986149585
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.21091104955370893
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-4.2953820260179193E-4
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.09801520125850693
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.12316854514453762
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.5171591258848877
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-0.038903627985208855
PaDEL	2D	AATSC8s	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.17036011080332436
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.5757613917478187
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.1653171371336786
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-0.0463697780103015
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.247096638717144
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.4066892323412183
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.1770547833064945
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.017720236111779916
PaDEL	2D	MATS8c	Moran autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.008825743408015856
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.04187516909249094
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-0.046380501575268886
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.08465801935968494
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.07895371334584352
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	-0.05667892144738187
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-0.27986795167903766
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-0.15342506649818638
PaDEL	2D	MATS8m	Moran autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-0.12003957845736492
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.0017405185557187422
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.1996905285910091
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1.7295245164867368E-4
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.03608340693774503
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.15420618842385397
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.10268408985617694
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.24364803668848672
PaDEL	2D	MATS8v	Moran autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.10423291307310845
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0179546457407855
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.2550622949740689
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.06451001823489305
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.2054603146990777
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.12006232198661008
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.23798536379469254
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.023252418237075037
PaDEL	2D	MATS8e	Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.12440823618318103
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.03948388951742296
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.20830242201984642
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.09368550955956559
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.0698860068494885
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.33216001592065963
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.016885811364640797
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.26198096328839415
PaDEL	2D	MATS8p	Moran autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.09584253382056022
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.050617294093692235
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.19551910950033535
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.11958766082932132
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-0.10479128095049052
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.3762960472253973
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.04284182778889859
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.25938674686370333
PaDEL	2D	MATS8i	Moran autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.0943728603868701
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.069826927971494
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.11627216424874863
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-2.3679810303779103E-4
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.054034341034850074
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.06790101012549463
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.28510223127173995
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-0.021446998782377793
PaDEL	2D	MATS8s	Moran autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.09391702723339282
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	1.5223691473931504
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.8129799407001679
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	1.2335063483481852
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	1.9966821616319075
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	1.4441100955629171
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	1.2119466048046625
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.7475600643155401
PaDEL	2D	GATS8c	Geary autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.8605998860168261
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.6588822787122456
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.8350660997732336
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.8857718707409107
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.9706636556340705
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	1.1043479573518762
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	1.117972181208926
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.023210667534118
PaDEL	2D	GATS8m	Geary autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	1.1701680458420531
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.8376574784898674
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0586753289521595
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9559757520561688
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.8647053667609798
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.6564596425062378
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9689100459054022
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.2010004950323911
PaDEL	2D	GATS8v	Geary autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.1286071630732748
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.6833912324315327
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.606351005336584
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.098952984325293
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.7538046883254115
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.8634030301851365
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.2506888128077749
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7078456943582001
PaDEL	2D	GATS8e	Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.1191292250239362
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	0.9533157634917914
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.130487720091302
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.0585683720327952
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.0202021547321805
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.5971467553455323
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.915491463994489
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.2205965019357428
PaDEL	2D	GATS8p	Geary autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.0889841630271822
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	0.9776524509501195
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	1.1338586110497724
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	1.089369304749528
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	1.0890261357758884
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.6218022816182404
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.9111832533848853
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	1.209342397362905
PaDEL	2D	GATS8i	Geary autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	1.078594478570677
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.570326418936116
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.5319679690856792
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.7976170915608592
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1.5032677832451944
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	2.178588935079135
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	1.599896071943667
PaDEL	2D	GATS7s	Geary autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	0.7976064582967386
PaDEL	2D	GATS8s	Geary autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1.0923899210995156
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	181.5989972489766
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	91.29949862448824
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	137.01754071422448
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	182.5156639156432
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	7.604819329818465
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))	Barysz Matrix Descriptor	91.29949862448824
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.9999999999999147
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	1.0547118733938987E-15
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	4.394632805807911E-17
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	-82.76522105056947
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	309.7771017200129
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	12.907379238333872
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	13.766047229150097
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	181.66192305308584
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	91.32949268474025
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	137.06466645147736
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	182.57589684311426
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	7.60732903512976
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass (ln(1+x))	Barysz Matrix Descriptor	91.32949268474025
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.9970623163946328
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	2.220446049250313E-16
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	9.25185853854297E-18
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	-86.50476813388119
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	309.8780695114135
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	12.91158622964223
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	13.766829350280545
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	237.39844719031052
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	117.90123463903919
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	179.05390188817
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	236.73345639354713
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	9.863894016397795
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))	Barysz Matrix Descriptor	117.90123463903919
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-1.5959779122321436
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	9.43689570931383E-16
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	3.932039878880763E-17
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-83.032162574834
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	402.1998547679412
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	16.75832728199755
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	14.39267787898646
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	181.7279647243385
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	91.36097196260715
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	137.11412659948616
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	182.6391123251413
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	7.609963013547557
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))	Barysz Matrix Descriptor	91.36097196260715
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.9939792008758133
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	1.1102230246251565E-16
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	4.625929269271485E-18
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	-88.16832136722506
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	309.98404769297656
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	12.916001987207357
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	13.76765000904052
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	296.4099608238249
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	146.04039188323404
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	223.8229142095861
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	294.60613704992625
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	12.275255710413596
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))	Barysz Matrix Descriptor	146.04039188323404
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-4.329177057356759
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	2.220446049250313E-16
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	9.25185853854297E-18
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-86.50476813388119
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	503.44600495106977
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	20.97691687296124
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	14.931543520766766
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	188.18826810502145
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	94.44040242426729
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	141.95672290087495
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	188.82309345324182
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	7.867628893885076
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))	Barysz Matrix Descriptor	94.44040242426729
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.6925367435131307
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	9.43689570931383E-16
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	3.932039878880763E-17
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	-83.032162574834
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	320.4023680164141
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	13.350098667350586
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	13.84698625435121
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	188.32994286689285
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	94.19864567290654
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	143.82529132414578
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	189.23226724657997
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	7.884677801940832
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x))	Barysz Matrix Descriptor	94.19864567290654
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	2.231428571428424
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.004646373191769249
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	1.9359888299038536E-4
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	-12.89200397392382
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	276.8731311517298
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	11.536380464655409
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	13.49654253836647
PaDEL	2D	BCUTw-1l	nhigh lowest atom weighted BCUTS	BCUTDescriptor	11.850000000000005
PaDEL	2D	BCUTw-1h	nlow highest atom weighted BCUTS	BCUTDescriptor	15.997934804089954
PaDEL	2D	BCUTc-1l	nhigh lowest partial charge weighted BCUTS	BCUTDescriptor	-0.3058115731611998
PaDEL	2D	BCUTc-1h	nlow highest partial charge weighted BCUTS	BCUTDescriptor	0.2721173139008026
PaDEL	2D	BCUTp-1l	nhigh lowest polarizability weighted BCUTS	BCUTDescriptor	5.135740234374994
PaDEL	2D	BCUTp-1h	nlow highest polarizability weighted BCUTS	BCUTDescriptor	9.908589202949798
PaDEL	2D	nBonds	Number of bonds (excluding bonds with hydrogen)	PaDEL Bond Count Descriptor	26.0
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count Descriptor	40.0
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count Descriptor	38.0
PaDEL	2D	nBondsS2	Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)	PaDEL Bond Count Descriptor	20.0
PaDEL	2D	nBondsS3	Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)	PaDEL Bond Count Descriptor	6.0
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count Descriptor	2.0
PaDEL	2D	nBondsD2	Total number of double bonds (excluding bonds to aromatic bonds)	PaDEL Bond Count Descriptor	2.0
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	20.0
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	21.052897999999995
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.898125836406393
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.774402055727793
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.7327278015923495
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.235357907152751
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.1770875665427036
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.6663352479507916
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.6569250044362565
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.6191819138397188
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9692141480915637
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9260436566690902
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9071347444514997
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.2180460428342472
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.1699870783619024
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.082250302016948
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.0822503020169478
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.0011056690641553
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.8576484246657556
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.7574413795905626
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.7356384282724697
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.059437502220843
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.044725372145871
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.6458150318986853
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.645815031898683
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.6433211757598407
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.979064412446558
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.912361856906132
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.8818077737958652
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.302350422384602
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.282462173557566
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.0071675921888015
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.0071675921888008
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	0.9518188021830716
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.929416972349412
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.8294310606888278
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.7926799607410673
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.2567365960422996
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.230963776671855
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.7718202154797904
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.7718202154797904
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.7625322155431395
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.8927320078728658
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.815920554385398
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7962993317153872
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.108880116555618
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.067517041171558
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7986202314843548
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7986202314843537
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7582427641417051
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.8514671375002454
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.7593759108480618
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.741643396017756
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.0296592188521965
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.9923850070383704
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.665925019264034
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.6659250192640336
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.6502820029887117
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.9875646504505315
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.9057556184061701
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.8662350107485652
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.3545075378471432
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.3421387615511855
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.960278991248793
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.9602789912487916
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.9197564955168064
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.9337023189571942
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.847579381972945
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.8165380320555746
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.226179301823805
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.2256867312832305
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.8380785876458865
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.8380785876458825
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.8078336787215505
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.88397084170575
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.7960200590886357
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.773791748658147
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.10717700497443
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.0833187561370061
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.7385642758080644
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.7385642758080635
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.7150118164659393
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.539160594653525
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.472207721668153
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.8090833327105265
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.8088535457356594
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.686909788411258
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	2.9071027847400916
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	2.9026839570591747
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	2.7309636314558037
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.9107867288948726
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.8322951248073176
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.8207246390403797
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.054245256192173
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.9888012898754301
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.8821205392224613
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.882120539222459
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.8386587883825798
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	2
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	16
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	2
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	0.2874574785652649
PaDEL	2D	SCH-7	Simple chain, order 7	Chi Chain Descriptor	0.2405626121623441
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	0.09192780768773619
PaDEL	2D	VCH-7	Valence chain, order 7	Chi Chain Descriptor	0.053966917821723984
PaDEL	2D	SC-3	Simple cluster, order 3	Chi Cluster Descriptor	1.1518183382308036
PaDEL	2D	SC-4	Simple cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	SC-5	Simple cluster, order 5	Chi Cluster Descriptor	0.24800564528543081
PaDEL	2D	SC-6	Simple cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-3	Valence cluster, order 3	Chi Cluster Descriptor	0.36375366411869414
PaDEL	2D	VC-4	Valence cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-5	Valence cluster, order 5	Chi Cluster Descriptor	0.04488959454956774
PaDEL	2D	VC-6	Valence cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	SPC-4	Simple path cluster, order 4	Chi Path Cluster Descriptor	2.697367553299504
PaDEL	2D	SPC-5	Simple path cluster, order 5	Chi Path Cluster Descriptor	4.461291214626292
PaDEL	2D	SPC-6	Simple path cluster, order 6	Chi Path Cluster Descriptor	6.217176337950253
PaDEL	2D	VPC-4	Valence path cluster, order 4	Chi Path Cluster Descriptor	0.7133086582865844
PaDEL	2D	VPC-5	Valence path cluster, order 5	Chi Path Cluster Descriptor	0.9115190517781667
PaDEL	2D	VPC-6	Valence path cluster, order 6	Chi Path Cluster Descriptor	0.9502108322024229
PaDEL	2D	SP-0	Simple path, order 0	PaDEL Chi Path Descriptor	16.77781011412252
PaDEL	2D	SP-1	Simple path, order 1	PaDEL Chi Path Descriptor	11.737183443017884
PaDEL	2D	SP-2	Simple path, order 2	PaDEL Chi Path Descriptor	10.046210250102217
PaDEL	2D	SP-3	Simple path, order 3	PaDEL Chi Path Descriptor	8.19638827966103
PaDEL	2D	SP-4	Simple path, order 4	PaDEL Chi Path Descriptor	6.848075908099737
PaDEL	2D	SP-5	Simple path, order 5	PaDEL Chi Path Descriptor	5.399652726443202
PaDEL	2D	SP-6	Simple path, order 6	PaDEL Chi Path Descriptor	2.9165707700397903
PaDEL	2D	SP-7	Simple path, order 7	PaDEL Chi Path Descriptor	2.0882031456315144
PaDEL	2D	ASP-0	Average simple path, order 0	PaDEL Chi Path Descriptor	0.6990754214217717
PaDEL	2D	ASP-1	Average simple path, order 1	PaDEL Chi Path Descriptor	0.45143013242376473
PaDEL	2D	ASP-2	Average simple path, order 2	PaDEL Chi Path Descriptor	0.2954767720618299
PaDEL	2D	ASP-3	Average simple path, order 3	PaDEL Chi Path Descriptor	0.1906136809223495
PaDEL	2D	ASP-4	Average simple path, order 4	PaDEL Chi Path Descriptor	0.1268162205203655
PaDEL	2D	ASP-5	Average simple path, order 5	PaDEL Chi Path Descriptor	0.08436957385067503
PaDEL	2D	ASP-6	Average simple path, order 6	PaDEL Chi Path Descriptor	0.05208162089356768
PaDEL	2D	ASP-7	Average simple path, order 7	PaDEL Chi Path Descriptor	0.03368069589728249
PaDEL	2D	VP-0	Valence path, order 0	PaDEL Chi Path Descriptor	12.715896930510217
PaDEL	2D	VP-1	Valence path, order 1	PaDEL Chi Path Descriptor	7.373462345627132
PaDEL	2D	VP-2	Valence path, order 2	PaDEL Chi Path Descriptor	4.950727943515453
PaDEL	2D	VP-3	Valence path, order 3	PaDEL Chi Path Descriptor	3.2743998371171767
PaDEL	2D	VP-4	Valence path, order 4	PaDEL Chi Path Descriptor	2.1402215409375973
PaDEL	2D	VP-5	Valence path, order 5	PaDEL Chi Path Descriptor	1.3523625308318736
PaDEL	2D	VP-6	Valence path, order 6	PaDEL Chi Path Descriptor	0.5428552312831113
PaDEL	2D	VP-7	Valence path, order 7	PaDEL Chi Path Descriptor	0.31149236271978065
PaDEL	2D	AVP-0	Average valence path, order 0	PaDEL Chi Path Descriptor	0.5298290387712591
PaDEL	2D	AVP-1	Average valence path, order 1	PaDEL Chi Path Descriptor	0.28359470560104355
PaDEL	2D	AVP-2	Average valence path, order 2	PaDEL Chi Path Descriptor	0.1456096453975133
PaDEL	2D	AVP-3	Average valence path, order 3	PaDEL Chi Path Descriptor	0.07614883342132969
PaDEL	2D	AVP-4	Average valence path, order 4	PaDEL Chi Path Descriptor	0.039633732239585134
PaDEL	2D	AVP-5	Average valence path, order 5	PaDEL Chi Path Descriptor	0.021130664544248026
PaDEL	2D	AVP-6	Average valence path, order 6	PaDEL Chi Path Descriptor	0.009693843415769844
PaDEL	2D	AVP-7	Average valence path, order 7	PaDEL Chi Path Descriptor	0.005024070366448075
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	26.65199104416851
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	38.53750910415151
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	37.47450980392155
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	37.92000000000001
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	27.5108395209581
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	281.47089940119764
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	0.7013681853728556
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0141449764250396
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9861713106295145
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9978947368421055
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	0.7239694610778448
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	7.4071289316104645
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen Descriptor	5.094970000000003
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen Descriptor	96.38650000000003
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix Descriptor	216.11505694817617
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix Descriptor	320.05376039072735
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix Descriptor	432.23011389635235
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix Descriptor	18.009588079014684
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix Descriptor	216.11505694817617
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	8.881784197001252E-16
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	3.700743415417188E-17
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	-83.17766166719345
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	293.4497590110045
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	12.227073292125189
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	13.63609546986537
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index Descriptor	508
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	4.0
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	20.0
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	14.0
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	0.0
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	14.0
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	0.0
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	14.0
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	2.0
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	0.0
PaDEL	2D	nssssC	Count of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	2.0
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	naaO	Count of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	35.31309555303603
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	23.686904446963972
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	8.0195277462837
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	0.0
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	8.0195277462837
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	0.0
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	23.774264365985143
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	-1.2188672629545634
PaDEL	2D	SaasC	Sum of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	1.131507343933391
PaDEL	2D	SaaaC	Sum of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssC	Sum of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	24.723589695137314
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	10.589505857898715
PaDEL	2D	SaaO	Sum of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	5.294752928949357
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	-0.6094336314772819
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	0.5179081632653062
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	0.0
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	0.5179081632653062
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	0.0
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	1.5345833333333332
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	-0.6094336314772819
PaDEL	2D	minaasC	Minimum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.1548927626606198
PaDEL	2D	minaaaC	Minimum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssC	Minimum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	12.361794847568657
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.294752928949357
PaDEL	2D	minaaO	Minimum atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	12.361794847568659
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.8219328779619184
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	0.629375
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	0.0
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	0.629375
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	0.0
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	1.8219328779619184
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	0.41086090930607577
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	0.0
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	12.361794847568659
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.294752928949357
PaDEL	2D	maxaaO	Maximum atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
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	0.0
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	59.0
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type Descriptor	2.4583333333333335
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type Descriptor	0.7575
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type Descriptor	12.361794847568659
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type Descriptor	0.01662674792139074
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type Descriptor	-0.6094336314772819
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type Descriptor	7.506666798292828
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	2.2761002981439487
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	5.3617948475686585
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	28.626191106072056
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	2.2761002981439487
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	5.3617948475686585
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	28.626191106072056
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom Descriptor	11.33332
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.47222
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	0.02778
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.63333
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.82778
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.44118
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.52619
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.82778
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom Descriptor	0.19216
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom Descriptor	0.10714
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom Descriptor	-0.08501
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	0.57047
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.14382
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	0.05882
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom Descriptor	0.26471
PaDEL	2D	ETA_Shape_X	Shape index X	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom Descriptor	36.5
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	1.52083
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom Descriptor	14.5
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.60417
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom Descriptor	22.0
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.91667
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom Descriptor	7.5
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom Descriptor	0.3125
PaDEL	2D	ETA_Beta_ns_d	A measure of lone electrons entering into resonance	Extended Topochemical Atom Descriptor	1.0
PaDEL	2D	ETA_BetaP_ns_d	A measure of lone electrons entering into resonance relative to molecular size	Extended Topochemical Atom Descriptor	0.04167
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom Descriptor	13.23642
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom Descriptor	0.55152
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom Descriptor	40.01818
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom Descriptor	26.78176
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom Descriptor	1.11591
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom Descriptor	4.06456
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom Descriptor	0.16936
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom Descriptor	11.73715
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom Descriptor	7.67258
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom Descriptor	0.31969
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom Descriptor	0.17685
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom Descriptor	0.00737
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom Descriptor	0.43485
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom Descriptor	0.01812
PaDEL	2D	FMF	Complexity of a molecule	FMFDescriptor	0.5789473684210527
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity Descriptor	124.04
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count Descriptor	2
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	4
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	4
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)	PaDEL HBond Acceptor Count Descriptor	4
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio Descriptor	0.0
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	1.3599924922184878
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	2.179350202453772
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	2.6873230684749956
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	3.5110854081804286
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	3.8268748818646396
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	3.6818808028034042
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	51.67971470430254
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	82.81530769324333
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	102.11827660204983
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	133.4212455108563
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	145.4212455108563
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	139.91147050652935
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.2591484902820405
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.4152782592501408
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.5120732063449611
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.6690422836798149
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.7292164139198487
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.701587587361211
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	3.8879350212250974
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.0685773109898133
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	2.5606044449685896
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	1.7368421052631566
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	1.4210526315789456
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	1.566046710640181
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.2397550272113078
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.384200773226276
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.47375203840778896
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.6189742828700013
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.674645262150701
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.6490840479751008
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	11.851762767988852
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	22.104572619233313
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	28.20024701148798
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	32.50166846565148
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	32.819929002072534
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	31.08000005333771
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	76.85488300440439
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	67.21536150552353
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	56.23752201356704
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	45.2630767501762
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	43.738942525498736
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	47.98760413430965
PaDEL	2D	Kier1	First kappa shape index	Kappa Shape Indices Descriptor	18.781065088757398
PaDEL	2D	Kier2	Second kappa shape index	Kappa Shape Indices Descriptor	9.629757785467127
PaDEL	2D	Kier3	Third kappa (κ) shape index	Kappa Shape Indices Descriptor	5.497025419145484
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain Descriptor	3
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System Descriptor	24
PaDEL	2D	MLogP	Mannhold LogP	Mannhold Log PDescriptor	3.22
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	Mc Gowan Volume Descriptor	2.362599999999998
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	17.986346114180904
PaDEL	2D	MDEC-23	Molecular distance edge between all secondary and tertiary carbons	MDEDescriptor	20.5349642282834
PaDEL	2D	MDEC-24	Molecular distance edge between all secondary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-33	Molecular distance edge between all tertiary carbons	MDEDescriptor	5.896330345947701
PaDEL	2D	MDEC-34	Molecular distance edge between all tertiary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-44	Molecular distance edge between all quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEO-11	Molecular distance edge between all primary oxygens	MDEDescriptor	0.19999999999999996
PaDEL	2D	MDEO-12	Molecular distance edge between all primary and secondary oxygens	MDEDescriptor	1.2649110640673518
PaDEL	2D	MDEO-22	Molecular distance edge between all secondary oxygens	MDEDescriptor	0.19999999999999996
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	0.903
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	0.9160000000000001
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFERDescriptor	2.2430000000000003
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFERDescriptor	2.0
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFERDescriptor	11.370000000000001
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count Descriptor	34.0
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count Descriptor	43.0
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count Descriptor	54.0
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count Descriptor	64.0
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count Descriptor	56.0
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count Descriptor	62.0
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count Descriptor	64.0
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count Descriptor	66.0
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count Descriptor	64.0
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count Descriptor	557.0
PaDEL	2D	piPC1	Conventional bond order ID number of order 1 (ln(1+x)	Path Count Descriptor	3.6375861597263857
PaDEL	2D	piPC2	Conventional bond order ID number of order 2 (ln(1+x)	Path Count Descriptor	4.182050142641207
PaDEL	2D	piPC3	Conventional bond order ID number of order 3 (ln(1+x)	Path Count Descriptor	4.711779921046349
PaDEL	2D	piPC4	Conventional bond order ID number of order 4 (ln(1+x)	Path Count Descriptor	5.237106635503141
PaDEL	2D	piPC5	Conventional bond order ID number of order 5 (ln(1+x)	Path Count Descriptor	5.7127009201634475
PaDEL	2D	piPC6	Conventional bond order ID number of order 6 (ln(1+x)	Path Count Descriptor	5.593781579441872
PaDEL	2D	piPC7	Conventional bond order ID number of order 7 (ln(1+x)	Path Count Descriptor	5.925842105407373
PaDEL	2D	piPC8	Conventional bond order ID number of order 8 (ln(1+x)	Path Count Descriptor	6.175477381219153
PaDEL	2D	piPC9	Conventional bond order ID number of order 9 (ln(1+x)	Path Count Descriptor	6.489632271613391
PaDEL	2D	piPC10	Conventional bond order ID number of order 10 (ln(1+x)	Path Count Descriptor	6.729002347065207
PaDEL	2D	TpiPC	Total conventional bond order (up to order 10) (ln(1+x))	Path Count Descriptor	8.113520226459778
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	5.993379712746858
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number Descriptor	0.46153846153846156
PaDEL	2D	nRing	Number of rings	Ring Count Descriptor	3.0
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	3.0
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	0.0
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	0.0
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	0.0
PaDEL	2D	nFG12Ring	Number of >12-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count Descriptor	3.0
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	3.0
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	0.0
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	0.0
PaDEL	2D	nTG12Ring	Number of >12-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nHeteroRing	Number of rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
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	0.0
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	0.0
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	0.0
PaDEL	2D	nFG12HeteroRing	Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
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	0.0
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	0.0
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	0.0
PaDEL	2D	nTG12HeteroRing	Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	6.0
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.23076923076923078
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	6.0
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.23076923076923078
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	7.0
PaDEL	2D	topoDiameter	Topological diameter (maximum atom eccentricity)	Topological Descriptor	13.0
PaDEL	2D	topoShape	Petitjean topological shape index	Topological Descriptor	0.8571428571428571
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge Descriptor	3.5
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge Descriptor	2.000000000000001
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge Descriptor	1.5
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge Descriptor	1.164444444444445
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge Descriptor	0.7083333333333327
PaDEL	2D	GGI6	Topological charge index of order 6	Topological Charge Descriptor	0.3689795918367348
PaDEL	2D	GGI7	Topological charge index of order 7	Topological Charge Descriptor	0.20486111111111113
PaDEL	2D	GGI8	Topological charge index of order 8	Topological Charge Descriptor	0.17183169564121947
PaDEL	2D	GGI9	Topological charge index of order 9	Topological Charge Descriptor	0.08250000000000002
PaDEL	2D	GGI10	Topological charge index of order 10	Topological Charge Descriptor	0.008366493214978066
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge Descriptor	0.1346153846153846
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge Descriptor	0.05882352941176473
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge Descriptor	0.04411764705882353
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge Descriptor	0.03638888888888891
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge Descriptor	0.022135416666666647
PaDEL	2D	JGI6	Mean topological charge index of order 6	Topological Charge Descriptor	0.01229931972789116
PaDEL	2D	JGI7	Mean topological charge index of order 7	Topological Charge Descriptor	0.007064176245210729
PaDEL	2D	JGI8	Mean topological charge index of order 8	Topological Charge Descriptor	0.0078105316200554305
PaDEL	2D	JGI9	Mean topological charge index of order 9	Topological Charge Descriptor	0.005892857142857144
PaDEL	2D	JGI10	Mean topological charge index of order 10	Topological Charge Descriptor	8.366493214978065E-4
PaDEL	2D	JGT	Global topological charge index	Topological Charge Descriptor	0.3338594815234222
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix Descriptor	122.41229597839143
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix Descriptor	179.97171792198395
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	244.8245919567829
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	10.201024664865955
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix Descriptor	122.41229597839143
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	5.551115123125783E-17
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	2.3129646346357427E-18
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	-89.83187460056892
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	281.3154847970239
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	11.721478533209329
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	13.53474422700161
PaDEL	2D	TopoPSA	Topological polar surface area	TPSADescriptor	52.60000000000001
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	290.866636209179
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdj Ma Descriptor	5.584962500721157
PaDEL	2D	MWC2	Molecular walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.795790545596741
PaDEL	2D	MWC3	Molecular walk count of order 3 (ln(1+x)	Walk Count Descriptor	5.616771097666572
PaDEL	2D	MWC4	Molecular walk count of order 4 (ln(1+x)	Walk Count Descriptor	6.46302945692067
PaDEL	2D	MWC5	Molecular walk count of order 5 (ln(1+x)	Walk Count Descriptor	7.300472814267799
PaDEL	2D	MWC6	Molecular walk count of order 6 (ln(1+x)	Walk Count Descriptor	8.153349757998892
PaDEL	2D	MWC7	Molecular walk count of order 7 (ln(1+x)	Walk Count Descriptor	8.998260393017953
PaDEL	2D	MWC8	Molecular walk count of order 8 (ln(1+x)	Walk Count Descriptor	9.854559878912704
PaDEL	2D	MWC9	Molecular walk count of order 9 (ln(1+x)	Walk Count Descriptor	10.704120488830531
PaDEL	2D	MWC10	Molecular walk count of order 10 (ln(1+x)	Walk Count Descriptor	11.56263901221407
PaDEL	2D	TWC	Total walk count (up to order 10)	Walk Count Descriptor	123.44899344542594
PaDEL	2D	SRW2	Self-returning walk count of order 2 (ln(1+x)	Walk Count Descriptor	3.970291913552122
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	5.241747015059643
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	6.717804695023691
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	8.28121766128665
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	9.888018521632196
PaDEL	2D	TSRW	Total self-return walk count (up to order 10) (ln(1+x))	Walk Count Descriptor	10.115812796414458
PaDEL	2D	MW	Molecular weight	PaDEL Weight Descriptor	318.0892089280004
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight Descriptor	8.37076865600001
PaDEL	2D	WTPT-1	Molecular ID	PaDEL Weighted Path Descriptor	49.0083191397822
PaDEL	2D	WTPT-2	Molecular ID / number of atoms	PaDEL Weighted Path Descriptor	2.042013297490925
PaDEL	2D	WTPT-3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path Descriptor	11.266863575328017
PaDEL	2D	WTPT-4	Sum of path lengths starting from oxygens	PaDEL Weighted Path Descriptor	11.266863575328017
PaDEL	2D	WTPT-5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path Descriptor	0.0
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers Descriptor	1418.0
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers Descriptor	34.0
PaDEL	2D	XLogP	XLogP	XLog PDescriptor	7.420000000000001
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index Descriptor	120.0
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	18.0
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	24.0
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	26.0
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	2.0
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	4.0
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	4.0
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	0.0
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	4.125000000000002
Pybel	2D	MR	molar refractivity	Molecular property descriptor	89.243
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	318.32276
Pybel	1D	nF	Number of Fluorine Atoms	Constitutional descriptor	0.0
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	6.0
Pybel	1D	tbonds	Number of triple bonds	Constitutional descriptor	0.0
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	52.60000000000001

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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.

Diphenyl phthalate

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