DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.193865800103658
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.2281511830987
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	1264.40336350592
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	34.6121552172634
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	28.3049727414552
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	28.3049727414552
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	21.492490926006
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	16.28325313727
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	16.28325313727
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	13.0541522034457
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	13.0541522034457
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	9.51362368930581
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	9.51362368930581
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	6.89965306289133
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.89965306289133
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.898617363199702
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	83.4042720927909
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	34.1857407100405
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	29.5609568360598
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	12.841643245852
RDKit	2D	EState_VSA4	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	32.6070236913947
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	13.8474743993812
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	33.7709689055964
RDKit	2D	EState_VSA8	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	6.92373719969062
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	23.6843147690002
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	650.33022704
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.934782608695652
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.56521739130435
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.15217391304348
RDKit	1D	fr_Al_OH	Number of aliphatic hydroxyl groups	Constitutional descriptor	2
RDKit	1D	fr_allylic_oxid	Number of allylic oxidation sites excluding steroid dienone	Constitutional descriptor	1
RDKit	1D	fr_bicyclic	Bicyclic	Constitutional descriptor	3
RDKit	1D	fr_C_O	Number of carbonyl O	Constitutional descriptor	5
RDKit	1D	fr_C_O_noCOO	Number of carbonyl O, excluding COOH	Constitutional descriptor	5
RDKit	1D	fr_ester	Number of esters	Constitutional descriptor	5
RDKit	1D	fr_ether	Number of ether oxygens	Constitutional descriptor	5
RDKit	1D	fr_unbrch_alkane	Number of unbranched alkanes of at least 4 members	Constitutional descriptor	3
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	0.735294117647059
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-3.25
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	46
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	600.362
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.000129299292630993
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	4279323362.5985
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	37.2102852595113
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	14.6678446280992
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	7.02302660731207
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	270.349445430107
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	13.3366372646751
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.45880807452856
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	13.3366372646751
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.341442789796285
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.0233703654569657
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.341442789796285
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-2.57431187706837
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.45880807452856
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	3.9279
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	163.7866
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	650.762
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	2
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	12
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.43873321569721
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.797534114545242
RDKit	1D	NumAliphaticCarbocycles	The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule	Constitutional descriptor	2
RDKit	1D	NumAliphaticHeterocycles	The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAliphaticRings	The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule	Constitutional descriptor	3
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	12
RDKit	1D	NumHDonors	Number of Hydrogen Bond Donors	Constitutional descriptor	2
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	12
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	13
RDKit	1D	NumSaturatedCarbocycles	The number of saturated carbocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumSaturatedHeterocycles	The number of saturated heterocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumSaturatedRings	The number of saturated rings for a molecule	Constitutional descriptor	2
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	258
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	1.40868540342492
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	33.8973695586817
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	11.705017198732
RDKit	2D	PEOE_VSA11	MOE Charge VSA Descriptor 11	MOE-type descriptor	29.5140007852123
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	29.8465264397592
RDKit	2D	PEOE_VSA2	MOE Charge VSA Descriptor 2	MOE-type descriptor	14.3836115522155
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	45.6067809979192
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	58.6065383044437
RDKit	2D	PEOE_VSA8	MOE Charge VSA Descriptor 8	MOE-type descriptor	31.7593065985379
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	5.91790604616139
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	6168.12434404666
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	11212.4849706598
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	14058.9408856237
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.0968879458220562
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	4.91487041309218
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	3
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	81.2785992133849
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	47.6570006893594
RDKit	2D	SlogP_VSA4	MOE logP VSA Descriptor 4	MOE-type descriptor	5.91790604616139
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	113.177292203859
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	22.7953336970417
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	57.8700554790408
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	29.8465264397592
RDKit	2D	SMR_VSA4	MOE MR VSA Descriptor 4	MOE-type descriptor	5.91790604616139
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	154.396310187803
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	22.7953336970417
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.285894873575943
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	171.96
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	29.3053433384132
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	65.0672995699419
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	23.8501072404004
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	-6.11668950510019
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-5.02732161332455
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	0.271722695574577
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	12.3995382740946
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGPDescriptor	-0.8057000000000041
PaDEL	2D	ALogp2	Square of ALogP	ALOGPDescriptor	0.6491524900000065
PaDEL	2D	AMR	Molar refractivity	ALOGPDescriptor	154.0814
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol Descriptor	102.80364999999993
PaDEL	2D	nAtom	Number of atoms	Atom Count Descriptor	96
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count Descriptor	46
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count Descriptor	50
PaDEL	2D	nC	Number of carbon atoms	Atom Count Descriptor	34
PaDEL	2D	nO	Number of oxygen atoms	Atom Count Descriptor	12
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	8027.399326000022
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	8352.369772000004
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	13244.902227999999
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	16935.48486100001
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	19155.88812700006
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	21141.166929000075
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	22974.02016900009
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	21801.57462200011
PaDEL	2D	ATS8m	Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	20009.18676800007
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	18550.45120459596
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	23946.81033655402
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	36155.39082735353
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	46448.628970812824
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	53662.23018956949
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	58647.79186618304
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	62637.70998470924
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	63014.39278698123
PaDEL	2D	ATS8v	Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	60073.05209006676
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	752.5213360000016
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	764.9206959999999
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1432.710472
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2033.1965079999986
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2481.4028199999993
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2773.3073879999997
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2910.177035999998
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	3221.1185119999986
PaDEL	2D	ATS8e	Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	3204.573944000001
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	124.77169324244971
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	163.744342852
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	251.26132105401757
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	320.425219318508
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	371.8656413849986
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	406.178005898885
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	435.7185705320359
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	450.6514593142817
PaDEL	2D	ATS8p	Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	439.2718291599395
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	15782.306137902455
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	14257.712465456489
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	28466.511241869768
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	40366.33552153683
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	49573.59074321676
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	55648.93825031388
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	58248.06582752452
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	65122.8562401414
PaDEL	2D	ATS8i	Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	67273.11760490177
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	520.2986111111111
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	296.34027777777777
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	573.0
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	876.4236111111109
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1034.229166666667
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1205.5694444444446
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	1340.6527777777787
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	1574.1388888888887
PaDEL	2D	ATS8s	Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1457.180555555554
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	83.6187429791669
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	85.22826297959188
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	71.98316428260868
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	66.41366612156867
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	61.79318750645181
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	61.27874472173935
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	62.942521010959155
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	54.23277269154256
PaDEL	2D	AATS8m	Average Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	48.68415272019482
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	193.23386671454125
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	244.35520751585733
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	196.49668927909525
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	182.1514861600503
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	173.10396835344997
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	169.99359961212477
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	171.61016434166916
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	156.75222086313738
PaDEL	2D	AATS8v	Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	146.16314377145198
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.838763916666683
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.805313224489795
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.7864699565217395
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.973319639215681
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.00452522580645
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.038572139130434
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.9730877698630085
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.01273261691542
PaDEL	2D	AATS8e	Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.797016895377132
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	1.2997051379421845
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.6708606413469387
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.3655506579022694
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.256569487523561
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.1995665851128987
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	1.1773275533301013
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.1937495083069478
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.1210235306325416
PaDEL	2D	AATS8p	Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.0687879054986362
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	164.39902226981724
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	145.48686189241315
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	154.7093002275531
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	158.29935498641893
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	159.9148088490863
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	161.30127029076485
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	159.58374199321787
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	161.99715482622238
PaDEL	2D	AATS8i	Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	163.68155135012594
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	5.4197771990740735
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	3.0238803854875282
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	3.114130434782609
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	3.4369553376906308
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	3.336223118279571
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	3.4944041867954914
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	3.6730213089802155
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	3.9157683803206185
PaDEL	2D	AATS8s	Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	3.5454514733711777
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	1.7862008219772614
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-1.0665235462606297
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.0575617710305132
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.4628216454129164
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.4041755554302808
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.11029316810767811
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.2150865765899928
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.3153475142359355
PaDEL	2D	ATSC8c	Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-0.3226674625910374
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	3616.032860958333
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	113.05542552168981
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	1444.2338047256837
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	582.0497559544119
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-172.91628280296868
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	170.59831230597217
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	621.3172340438182
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-1517.6215914505337
PaDEL	2D	ATSC8m	Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	511.2239222512977
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	4654.583522443794
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-28.93253724361007
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	744.3815557313136
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	392.7477036553022
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-44.71526813831403
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	916.0312524544862
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-470.26472309244605
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1938.9520993225271
PaDEL	2D	ATSC8v	Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	631.1426617701521
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	10.972967833333358
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.48904916319445724
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	4.05357440277776
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7376851927082351
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-2.7491479618057024
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.9325686510418301
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2.4750303003470804
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.623870947916492
PaDEL	2D	ATSC8e	Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.3360166197917137
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	21.138404541173998
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-1.2960795979733943
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.5203858559877519
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.11935558039567723
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-1.1968905547865787
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	5.422008401610969
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-5.895746551002889
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-4.335950130410359
PaDEL	2D	ATSC8p	Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.4380065922042422
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	120.43800142221565
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-9.361868643259582
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-7.8109489891155555
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-3.6715320472212056
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-9.60130182794877
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	31.334811285036672
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-37.60715155427429
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-14.92179946075025
PaDEL	2D	ATSC8i	Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	5.141701476721346
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	220.1417100694445
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-15.540351019965268
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	55.38774956597228
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	13.20083957248266
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-63.27936469184013
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	-49.509487575954765
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	10.47936333550341
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	17.940660264756875
PaDEL	2D	ATSC8s	Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	68.95949300130229
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.01860625856226314
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.0108828933291901
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	3.128357121223543E-4
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.0018149868447565351
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.0013037921142912284
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	3.19690342341096E-4
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-5.892782920273776E-4
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	7.844465528257102E-4
PaDEL	2D	AATSC8c	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-7.85078984406417E-4
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	37.66700896831597
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	1.1536267910376512
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	7.849096764813498
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	2.2825480625663213
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-0.5577944606547377
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.4944878617564411
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	1.7022389973803238
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-3.7751780881854073
PaDEL	2D	AATSC8m	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	1.2438538254289482
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	48.48524502545619
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.29522997187357214
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	4.045551933322357
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.5401870731580478
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.1442428004461743
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	2.6551630505927135
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1.2883965016231398
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-4.823263928663003
PaDEL	2D	AATSC8v	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.5356269142826087
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.11430174826388916
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.00499029758361691
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.022030295667270435
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.0028928831086597454
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.008868219231631298
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0027030975392516813
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.006780904932457754
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.004039479969941522
PaDEL	2D	AATSC8e	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-8.175586856246076E-4
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	0.22019171397056247
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.013225302020136677
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.002828183999933434
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-4.680610995908911E-4
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.0038609372735050923
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.01571596638148107
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.01615273027672024
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.01078594559803572
PaDEL	2D	AATSC8p	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	0.003498799494414215
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	1.2545625148147463
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.09552927186999573
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.04245080972345411
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.01439816489106355
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-0.030971941380479904
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.09082553995662804
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-0.1030332919295186
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.03711890413121953
PaDEL	2D	AATSC8i	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	0.012510222571098167
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	2.29314281322338
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.15857501040780886
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.3010203780759363
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.05176799832346141
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.20412698287690365
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	-0.14350576108972396
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	0.028710584480831258
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	0.044628508121285757
PaDEL	2D	AATSC8s	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	0.16778465450438515
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.5849049819861462
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.016813466881345066
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.0975471150571699
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.07007277201530214
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.017181871426289103
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.03167097189665743
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.04216035965536402
PaDEL	2D	MATS8c	Moran autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-0.04219434991614592
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.030626981611628294
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.20838120625441364
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.06059807043575752
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-0.014808567920111013
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.0131278770282075
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	0.04519177508392507
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-0.10022505613230244
PaDEL	2D	MATS8m	Moran autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	0.03302236783587542
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.006089068369533199
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.08343882620781481
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.03176609858008151
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.0029749834278540318
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.05476229003686945
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.026572960515032842
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.09947900492470745
PaDEL	2D	MATS8v	Moran autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.03167204607249812
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.04365897861943266
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.19273804645935033
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.025309176391431286
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.07758603316510247
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.023648785607469653
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.059324595077956614
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.0353404915611225
PaDEL	2D	MATS8e	Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.007152635003771813
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.060062668942686796
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.012844189042969778
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.002125698061705748
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.01753443489713361
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.07137401357247324
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.07335757547570435
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.048984339163088114
PaDEL	2D	MATS8p	Moran autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	0.01588978727365722
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.07614548557120085
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.03383714181012539
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.011476642033410062
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	-0.02468744364249823
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.07239618503191106
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-0.08212686949660129
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.02958712993007021
PaDEL	2D	MATS8i	Moran autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	0.009971780938270322
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.06915182495106191
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.13126979110943546
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.022575130526080574
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.08901625389391707
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	-0.06258038542658562
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	0.01252019033235611
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	0.019461722080254228
PaDEL	2D	MATS8s	Moran autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	0.07316799177829526
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	1.6016446642762938
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.9580920157665858
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	1.160347040669162
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	1.3847900182355717
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	1.2809513852816206
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	1.3328069610070732
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	1.2301814253399699
PaDEL	2D	GATS8c	Geary autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.1555721230149187
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.8754166158517822
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.7430576428082802
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.9576099350680585
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	1.0517225197294564
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	1.0379379857739899
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	0.9800069701756273
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.1474866258643173
PaDEL	2D	GATS8m	Geary autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	0.9768475002593237
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.2036309937150864
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0065485319981733
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9890788164057127
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.99810359545877
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9219605356514832
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.03024041484485
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0682130355354102
PaDEL	2D	GATS8v	Geary autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9430495686994769
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7690256085205969
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.6716870586953555
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.1296704660537489
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.3104615397575967
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.3124919784344717
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.1194005317398117
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.235965867435491
PaDEL	2D	GATS8e	Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.08571240083451
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.4022132243140535
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.1711442295403875
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.075279603119307
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.0545995684668201
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.9391063905324357
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.1179984620815098
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.0433840799328884
PaDEL	2D	GATS8p	Geary autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	0.9586788380290563
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	1.4363794673850854
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	1.2005702520775006
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	1.1044833568943808
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	1.083352896367706
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.9607426298224859
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	1.1453737380292965
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	1.044063177375362
PaDEL	2D	GATS8i	Geary autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	0.9690888397424837
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.6842811295491951
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.5284885467496111
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.908731782157103
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1.1324837058953168
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1.1715430714503159
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	1.1171521841992713
PaDEL	2D	GATS7s	Geary autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	1.2580662964395628
PaDEL	2D	GATS8s	Geary autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1.04900641266669
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	559.51393562608
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	281.204713986738
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	374.419828589944
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	562.2789931908671
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	12.223456373714505
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))	Barysz Matrix Descriptor	281.204713986738
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	2.9999999999998295
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.6338723989880348
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.013779834760609453
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	-2.0971749978438545
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	613.8592074189144
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	13.34476537867205
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	29.530921750685
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	559.6735238125892
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	281.2800893217275
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	374.5147384534197
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	562.4301270369685
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	12.226741892108016
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass (ln(1+x))	Barysz Matrix Descriptor	281.2800893217275
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	2.9911869491845664
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.6337846681634037
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.013777927568769647
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	-2.0978117028398744
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	613.9247983518086
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	13.346191268517577
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	29.531413235001754
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	702.2908999574342
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	348.6212873636115
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	459.7233110997644
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	698.0638591445319
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	15.175301285750688
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))	Barysz Matrix Descriptor	348.6212873636115
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-4.787933736696971
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.5689320009439953
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.012368086977043377
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-2.5943740479353528
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	736.3087253259824
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	16.006711420130053
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	30.367587674868716
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	559.8410181095217
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	281.3591989097906
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	374.6143516096304
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	562.5887483585973
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	12.23019018170864
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))	Barysz Matrix Descriptor	281.3591989097906
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	2.9819376026268287
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.6336926395049501
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.013775926945759786
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	-2.0984796940174193
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	613.9937626211679
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	13.347690491764519
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	29.53192993969125
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	856.3697676227494
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	420.7789106708429
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	551.7534654028861
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	845.1793569740902
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	18.37346428204543
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))	Barysz Matrix Descriptor	420.7789106708429
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-12.987531172070248
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.517595952346131
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.011252085920568065
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-3.0293776369940595
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	1210.0600839388069
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	26.305653998669715
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	32.65275635012639
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	576.2442300548398
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	289.10713441873054
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	384.3765432451243
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	578.141178526201
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	12.568286489700025
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))	Barysz Matrix Descriptor	289.10713441873054
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	2.07761023053871
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.624911033979657
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.01358502247781863
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	-2.1626715310477733
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	621.373510975001
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	13.508119803804368
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	29.58688889313673
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	610.8953206723595
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	306.2799385807681
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	414.80751432046833
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	615.4786612058018
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	13.379970895778303
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x))	Barysz Matrix Descriptor	306.2799385807681
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	7.119940476189754
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.42745736389121713
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.009292551388939503
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	-3.909543354167479
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	689.6712102646848
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	14.992852397058364
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	30.066588894950062
PaDEL	2D	BCUTw-1l	nhigh lowest atom weighted BCUTS	BCUTDescriptor	11.889999999999999
PaDEL	2D	BCUTw-1h	nlow highest atom weighted BCUTS	BCUTDescriptor	16.006017483092045
PaDEL	2D	BCUTc-1l	nhigh lowest partial charge weighted BCUTS	BCUTDescriptor	-0.38037805129020086
PaDEL	2D	BCUTc-1h	nlow highest partial charge weighted BCUTS	BCUTDescriptor	0.2975714782066214
PaDEL	2D	BCUTp-1l	nhigh lowest polarizability weighted BCUTS	BCUTDescriptor	4.4740286918549
PaDEL	2D	BCUTp-1h	nlow highest polarizability weighted BCUTS	BCUTDescriptor	13.286618362668136
PaDEL	2D	nBonds	Number of bonds (excluding bonds with hydrogen)	PaDEL Bond Count Descriptor	48.0
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count Descriptor	98.0
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count Descriptor	91.0
PaDEL	2D	nBondsS2	Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)	PaDEL Bond Count Descriptor	91.0
PaDEL	2D	nBondsS3	Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)	PaDEL Bond Count Descriptor	41.0
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count Descriptor	7.0
PaDEL	2D	nBondsD2	Total number of double bonds (excluding bonds to aromatic bonds)	PaDEL Bond Count Descriptor	7.0
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	7.0
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	69.03035000000001
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.976474624923514
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.7325498112504736
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.6056291388923896
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.5498760932346185
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.5252756252812527
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.455056510728536
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.3538609069017187
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.2274943303142636
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9081843882381322
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.8654681715966892
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.826573821107412
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.8039098608683488
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.7769844539713262
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.723387682212565
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.6652591735220743
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.546695653668431
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.923319543451283
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.632808675765733
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.5483920374610025
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.5219545286772656
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.443939487447784
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.3761483833539887
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.31337098728138
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.148553430213587
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.888545311299314
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.8539271064177276
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.830130162783547
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.7998350713558722
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.737883275798789
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.6977883416171788
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.6527172105347665
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.5536427045538688
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	4.015946001861616
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.775127394547917
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.6705142173945693
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.650792282194116
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.612596813005463
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.541557107892635
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.474722770355326
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.34171834428827
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7300366029046164
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7208546271106493
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.672071533612161
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.6456010207416785
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.5418812049375321
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.513232489243817
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.4492574543146541
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.3282833418805935
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.9135313218719987
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.6104805126972948
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.548185766776788
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.531492770506083
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.4320136704421693
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.3696368881199503
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.3178086948971615
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.1316582079702036
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.901710933407953
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.8437059953509363
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.8295153816980718
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.7993343937073818
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.7214832659243215
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.6922002941542924
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.6554404567570487
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.5499811757531594
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	4.020038284699054
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.773829513604303
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.710225625566233
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.6742585840590345
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.6331459986209866
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.5648477273855534
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.516939233397472
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.3736052474273754
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.7160089595541466
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.7067251341094873
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.6363941126864792
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.6132009526569848
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.5028006966542051
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4849574561941608
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4089000004462207
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.3010282144961447
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.024048091186745
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.011022100210501
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.009099744785074
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.004754436308424
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.004357640938112
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.435818940632104
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.233483184314053
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.8763664588105025
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.8154952828126059
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.785212671519856
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.7692152192939135
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.5932567562371969
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.5714379862902241
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.5310126119021
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.4968133327066309
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.3060162581852517
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	5
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	1
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	3
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	8
PaDEL	2D	C2SP3	Singly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	13
PaDEL	2D	C3SP3	Singly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	4
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	0.12307559500883739
PaDEL	2D	SCH-6	Simple chain, order 6	Chi Chain Descriptor	0.5277275663667705
PaDEL	2D	SCH-7	Simple chain, order 7	Chi Chain Descriptor	1.215445508909879
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	0.0775753049819083
PaDEL	2D	VCH-6	Valence chain, order 6	Chi Chain Descriptor	0.23881523519540754
PaDEL	2D	VCH-7	Valence chain, order 7	Chi Chain Descriptor	0.4225770386973663
PaDEL	2D	SC-3	Simple cluster, order 3	Chi Cluster Descriptor	4.763878957399157
PaDEL	2D	SC-4	Simple cluster, order 4	Chi Cluster Descriptor	0.37200846792814624
PaDEL	2D	SC-5	Simple cluster, order 5	Chi Cluster Descriptor	2.227748951225089
PaDEL	2D	SC-6	Simple cluster, order 6	Chi Cluster Descriptor	0.6201995198844963
PaDEL	2D	VC-3	Valence cluster, order 3	Chi Cluster Descriptor	2.2698503491387427
PaDEL	2D	VC-4	Valence cluster, order 4	Chi Cluster Descriptor	0.17650283239582457
PaDEL	2D	VC-5	Valence cluster, order 5	Chi Cluster Descriptor	0.7070505258558945
PaDEL	2D	VC-6	Valence cluster, order 6	Chi Cluster Descriptor	0.142874069022887
PaDEL	2D	SPC-4	Simple path cluster, order 4	Chi Path Cluster Descriptor	11.386555315975322
PaDEL	2D	SPC-5	Simple path cluster, order 5	Chi Path Cluster Descriptor	18.833035317773515
PaDEL	2D	SPC-6	Simple path cluster, order 6	Chi Path Cluster Descriptor	29.087122916946857
PaDEL	2D	VPC-4	Valence path cluster, order 4	Chi Path Cluster Descriptor	4.820083478533107
PaDEL	2D	VPC-5	Valence path cluster, order 5	Chi Path Cluster Descriptor	7.339625591568352
PaDEL	2D	VPC-6	Valence path cluster, order 6	Chi Path Cluster Descriptor	9.990666058206445
PaDEL	2D	SP-0	Simple path, order 0	PaDEL Chi Path Descriptor	34.61215521726335
PaDEL	2D	SP-1	Simple path, order 1	PaDEL Chi Path Descriptor	21.492490926006003
PaDEL	2D	SP-2	Simple path, order 2	PaDEL Chi Path Descriptor	20.462461354138313
PaDEL	2D	SP-3	Simple path, order 3	PaDEL Chi Path Descriptor	16.613836485984983
PaDEL	2D	SP-4	Simple path, order 4	PaDEL Chi Path Descriptor	13.408326286133185
PaDEL	2D	SP-5	Simple path, order 5	PaDEL Chi Path Descriptor	10.640978801641277
PaDEL	2D	SP-6	Simple path, order 6	PaDEL Chi Path Descriptor	9.08112087509027
PaDEL	2D	SP-7	Simple path, order 7	PaDEL Chi Path Descriptor	6.866644009289741
PaDEL	2D	ASP-0	Average simple path, order 0	PaDEL Chi Path Descriptor	0.7524381568970293
PaDEL	2D	ASP-1	Average simple path, order 1	PaDEL Chi Path Descriptor	0.4477602276251251
PaDEL	2D	ASP-2	Average simple path, order 2	PaDEL Chi Path Descriptor	0.2842008521408099
PaDEL	2D	ASP-3	Average simple path, order 3	PaDEL Chi Path Descriptor	0.16781653016146447
PaDEL	2D	ASP-4	Average simple path, order 4	PaDEL Chi Path Descriptor	0.09716178468212452
PaDEL	2D	ASP-5	Average simple path, order 5	PaDEL Chi Path Descriptor	0.05660095107255998
PaDEL	2D	ASP-6	Average simple path, order 6	PaDEL Chi Path Descriptor	0.03492738798111643
PaDEL	2D	ASP-7	Average simple path, order 7	PaDEL Chi Path Descriptor	0.02087125838689891
PaDEL	2D	VP-0	Valence path, order 0	PaDEL Chi Path Descriptor	28.304972741455227
PaDEL	2D	VP-1	Valence path, order 1	PaDEL Chi Path Descriptor	16.28325313727003
PaDEL	2D	VP-2	Valence path, order 2	PaDEL Chi Path Descriptor	13.054152203445653
PaDEL	2D	VP-3	Valence path, order 3	PaDEL Chi Path Descriptor	9.513623689305808
PaDEL	2D	VP-4	Valence path, order 4	PaDEL Chi Path Descriptor	6.8996530628913355
PaDEL	2D	VP-5	Valence path, order 5	PaDEL Chi Path Descriptor	4.929611375564648
PaDEL	2D	VP-6	Valence path, order 6	PaDEL Chi Path Descriptor	3.7222017876865565
PaDEL	2D	VP-7	Valence path, order 7	PaDEL Chi Path Descriptor	2.4455617927958513
PaDEL	2D	AVP-0	Average valence path, order 0	PaDEL Chi Path Descriptor	0.6153254943794615
PaDEL	2D	AVP-1	Average valence path, order 1	PaDEL Chi Path Descriptor	0.3392344403597923
PaDEL	2D	AVP-2	Average valence path, order 2	PaDEL Chi Path Descriptor	0.18130766949230073
PaDEL	2D	AVP-3	Average valence path, order 3	PaDEL Chi Path Descriptor	0.09609720898288694
PaDEL	2D	AVP-4	Average valence path, order 4	PaDEL Chi Path Descriptor	0.04999748596298069
PaDEL	2D	AVP-5	Average valence path, order 5	PaDEL Chi Path Descriptor	0.026221337104067276
PaDEL	2D	AVP-6	Average valence path, order 6	PaDEL Chi Path Descriptor	0.014316160721871371
PaDEL	2D	AVP-7	Average valence path, order 7	PaDEL Chi Path Descriptor	0.007433318519136326
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	56.1232843476492
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	97.16387472687563
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	93.3254901960783
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	94.79999999999986
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	59.72673652694618
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	734.2448802395196
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	0.5846175452880125
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0121236950716213
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9721405228758156
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9874999999999985
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	0.6221535054890227
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	7.6483841691616625
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen Descriptor	3.78028000000001
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen Descriptor	163.24659999999986
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix Descriptor	604.6519501515609
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix Descriptor	772.7273960700272
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix Descriptor	1212.3927496049678
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix Descriptor	26.35636412184713
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix Descriptor	604.6519501515609
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.1408060397489144
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.0030610008641068346
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	-9.017710925077346
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	733.9254410479242
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	15.954900892346178
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	30.35267424470572
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index Descriptor	1243
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nwHBd	Count of E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	12.0
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	9.0
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	6.0
PaDEL	2D	nHBint4	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nHBint5	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nHBint6	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	4.0
PaDEL	2D	nHBint7	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	3.0
PaDEL	2D	nHBint8	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	3.0
PaDEL	2D	nHBint9	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	2.0
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	2.0
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	1.0
PaDEL	2D	nHaaCH	Count of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
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	18.0
PaDEL	2D	nHCsatu	Count of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	9.0
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	1.0
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	8.0
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	9.0
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	1.0
PaDEL	2D	naaCH	Count of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssCH	Count of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	5.0
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	8.0
PaDEL	2D	naasC	Count of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.0
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	3.0
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	2.0
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	5.0
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.0
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	0.10256275593578923
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	118.22275014875551
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	-1.6317761304697442
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	3.4695375969212754
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type Descriptor	0.3477414954572975
PaDEL	2D	SHBint5	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5	Electrotopological State Atom Type Descriptor	-0.6075657853847334
PaDEL	2D	SHBint6	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6	Electrotopological State Atom Type Descriptor	2.1431925876737457
PaDEL	2D	SHBint7	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7	Electrotopological State Atom Type Descriptor	1.2075151686793424
PaDEL	2D	SHBint8	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8	Electrotopological State Atom Type Descriptor	0.8490053680448284
PaDEL	2D	SHBint9	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9	Electrotopological State Atom Type Descriptor	3.5679790486019556
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	0.10256275593578923
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	0.48713733598005576
PaDEL	2D	SHaaCH	Sum of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
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	12.381104137938472
PaDEL	2D	SHCsatu	Sum of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	7.151047946827688
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	0.48713733598005576
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	12.39953827409463
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	4.467130731572041
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	1.5576308193396835
PaDEL	2D	SaaCH	Sum of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssCH	Sum of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	-6.894468649221849
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	-3.1894069498094275
PaDEL	2D	SaasC	Sum of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.0
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	-6.813174374730615
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	23.850107240400384
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	65.06729956994192
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	29.305343338413216
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	-0.03239242734585929
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	5.6747130026420525
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	-1.168972802586376
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	-0.37172141948968496
PaDEL	2D	minHBint4	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	-0.426032321483936
PaDEL	2D	minHBint5	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	-0.41591901029532685
PaDEL	2D	minHBint6	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	-0.19666841328434229
PaDEL	2D	minHBint7	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	-0.4093373080411498
PaDEL	2D	minHBint8	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	-0.432006053634067
PaDEL	2D	minHBint9	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	1.7681307221868672
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	-0.03239242734585929
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	0.48713733598005576
PaDEL	2D	minHaaCH	Minimum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
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	0.294285307575722
PaDEL	2D	minHCsatu	Minimum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.5076260235233033
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	0.48713733598005576
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	1.0627923681439264
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	-0.41379348791894577
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	1.5576308193396835
PaDEL	2D	minaaCH	Minimum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssCH	Minimum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	-1.6402112982403179
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	-1.168972802586376
PaDEL	2D	minaasC	Minimum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.0
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	-2.5743118770683746
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	11.475565431412535
PaDEL	2D	mindO	Minimum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	12.636821059150273
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.6747130026420525
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	0.13495518328164852
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	13.336637264675078
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.5576308193396835
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	1.7749602219026166
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.7737738169412335
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	1.732825566463849
PaDEL	2D	maxHBint7	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.8193711905906982
PaDEL	2D	maxHBint8	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	1.7054045021350208
PaDEL	2D	maxHBint9	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	1.7998483264150886
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	0.13495518328164852
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	0.48713733598005576
PaDEL	2D	maxHaaCH	Maximum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
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	1.1533861252834468
PaDEL	2D	maxHCsatu	Maximum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	1.1533861252834468
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	0.48713733598005576
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	2.0856994360362306
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	1.036755924734049
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	1.5576308193396835
PaDEL	2D	maxaaCH	Maximum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	0.0
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	0.2808107575205243
PaDEL	2D	maxaasC	Maximum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.0
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	12.37454180898785
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	13.336637264675078
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	6.071431794366048
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	119.75
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type Descriptor	2.6032608695652173
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type Descriptor	1.1533861252834468
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type Descriptor	13.336637264675078
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type Descriptor	-0.5115608693354907
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type Descriptor	-2.5743118770683746
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type Descriptor	3.796223658636558
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	3.8243118770683746
PaDEL	2D	MAXDP	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	6.374541808987849
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	107.61689916958348
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	3.8243118770683746
PaDEL	2D	MAXDP2	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	6.374541808987849
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	107.61689916958348
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom Descriptor	20.99996
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.45652
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	0.04348
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.5875
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.9
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.43731
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.576
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.875
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom Descriptor	0.15019
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom Descriptor	0.0115
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom Descriptor	-0.13869
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom Descriptor	0.025
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom Descriptor	0.50724
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.20705
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	0.30159
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom Descriptor	0.30952
PaDEL	2D	ETA_Shape_X	Shape index X	Extended Topochemical Atom Descriptor	0.07143
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom Descriptor	38.25
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.83152
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom Descriptor	28.25
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.61413
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom Descriptor	10.0
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.21739
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom Descriptor	-18.25
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom Descriptor	-0.39674
PaDEL	2D	ETA_Beta_ns_d	A measure of lone electrons entering into resonance	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_BetaP_ns_d	A measure of lone electrons entering into resonance relative to molecular size	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom Descriptor	79.0079
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom Descriptor	1.71756
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom Descriptor	122.64141
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom Descriptor	43.63351
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom Descriptor	0.94855
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom Descriptor	14.8044
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom Descriptor	0.32183
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom Descriptor	21.49241
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom Descriptor	6.68801
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom Descriptor	0.14539
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom Descriptor	1.42159
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom Descriptor	0.0309
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom Descriptor	1.67959
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom Descriptor	0.03651
PaDEL	2D	FMF	Complexity of a molecule	FMFDescriptor	0.13541666666666666
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity Descriptor	234.12
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)	PaDEL HBond Acceptor Count Descriptor	12
PaDEL	2D	nHBDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	PaDEL HBond Donor Count Descriptor	2
PaDEL	2D	nHBDon_Lipinski	Number of hydrogen bond donors (using Lipinski's definition: Any OH or NH. Each available hydrogen atom is counted as one hydrogen bond donor)	PaDEL HBond Donor Count Descriptor	2
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio Descriptor	0.7352941176470589
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	1.395523999680514
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.023124569136512
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	4.771452537926599
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	5.7354950525791315
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	5.88028812059882
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	5.866882323955038
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	133.97030396932934
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	290.21995863710515
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	458.05944364095353
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	550.6075250475966
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	564.5076595774867
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	563.2207030996836
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.21192588409238206
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.45909518373193964
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.7245982854730078
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.8709988936081269
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.8929873359119109
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.8909515161722672
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	5.189438501040642
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.5618379315846442
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	1.8135099627945568
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.8494674481420246
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.7046743801223361
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.7180801767661178
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.2078452442658962
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.4502552909604284
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.7106461217976373
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.8542277814369819
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.8757928355653597
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.8737962156013579
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	12.856461586263986
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	30.938311726813904
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	39.988024858286536
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	42.98198209914199
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	43.04147218270919
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	43.65563215837078
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	168.70232724432984
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	77.9977392608363
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	44.82806078906028
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	30.544643232021226
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	29.72180401447493
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	28.538226266723697
PaDEL	2D	Kier1	First kappa shape index	Kappa Shape Indices Descriptor	40.4296875
PaDEL	2D	Kier2	Second kappa shape index	Kappa Shape Indices Descriptor	16.805555555555557
PaDEL	2D	Kier3	Third kappa (κ) shape index	Kappa Shape Indices Descriptor	8.493827160493828
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain Descriptor	10
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System Descriptor	5
PaDEL	2D	nAtomLAC	Number of atoms in the longest aliphatic chain	Longest Aliphatic Chain Descriptor	8
PaDEL	2D	MLogP	Mannhold LogP	Mannhold Log PDescriptor	3.88
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	Mc Gowan Volume Descriptor	4.976800000000004
PaDEL	2D	MDEC-11	Molecular distance edge between all primary carbons	MDEDescriptor	3.0821595056068842
PaDEL	2D	MDEC-12	Molecular distance edge between all primary and secondary carbons	MDEDescriptor	10.057516056091556
PaDEL	2D	MDEC-13	Molecular distance edge between all primary and tertiary carbons	MDEDescriptor	18.064076390817664
PaDEL	2D	MDEC-14	Molecular distance edge between all primary and quaternary carbons	MDEDescriptor	4.420369105067113
PaDEL	2D	MDEC-22	Molecular distance edge between all secondary carbons	MDEDescriptor	7.954397242754593
PaDEL	2D	MDEC-23	Molecular distance edge between all secondary and tertiary carbons	MDEDescriptor	20.157552974130397
PaDEL	2D	MDEC-24	Molecular distance edge between all secondary and quaternary carbons	MDEDescriptor	4.461140594030589
PaDEL	2D	MDEC-33	Molecular distance edge between all tertiary carbons	MDEDescriptor	21.51059854600283
PaDEL	2D	MDEC-34	Molecular distance edge between all tertiary and quaternary carbons	MDEDescriptor	11.968233332268133
PaDEL	2D	MDEC-44	Molecular distance edge between all quaternary carbons	MDEDescriptor	1.3103706971044482
PaDEL	2D	MDEO-11	Molecular distance edge between all primary oxygens	MDEDescriptor	2.96599855494654
PaDEL	2D	MDEO-12	Molecular distance edge between all primary and secondary oxygens	MDEDescriptor	6.880668586060814
PaDEL	2D	MDEO-22	Molecular distance edge between all secondary oxygens	MDEDescriptor	2.136765910140118
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	-0.42500000000000004
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	2.6570000000000005
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	2.6990000000000007
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFERDescriptor	3.346
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFERDescriptor	1.537
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFERDescriptor	20.163000000000004
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count Descriptor	72.0
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count Descriptor	99.0
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count Descriptor	138.0
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count Descriptor	188.0
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count Descriptor	260.0
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count Descriptor	329.0
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count Descriptor	408.0
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count Descriptor	470.0
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count Descriptor	501.0
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count Descriptor	2559.0
PaDEL	2D	piPC1	Conventional bond order ID number of order 1 (ln(1+x)	Path Count Descriptor	4.02535169073515
PaDEL	2D	piPC2	Conventional bond order ID number of order 2 (ln(1+x)	Path Count Descriptor	4.499809670330265
PaDEL	2D	piPC3	Conventional bond order ID number of order 3 (ln(1+x)	Path Count Descriptor	4.844187086458591
PaDEL	2D	piPC4	Conventional bond order ID number of order 4 (ln(1+x)	Path Count Descriptor	5.214935757608986
PaDEL	2D	piPC5	Conventional bond order ID number of order 5 (ln(1+x)	Path Count Descriptor	5.572154032177765
PaDEL	2D	piPC6	Conventional bond order ID number of order 6 (ln(1+x)	Path Count Descriptor	5.963579343618446
PaDEL	2D	piPC7	Conventional bond order ID number of order 7 (ln(1+x)	Path Count Descriptor	6.26530121273771
PaDEL	2D	piPC8	Conventional bond order ID number of order 8 (ln(1+x)	Path Count Descriptor	6.539585955617669
PaDEL	2D	piPC9	Conventional bond order ID number of order 9 (ln(1+x)	Path Count Descriptor	6.745236349484362
PaDEL	2D	piPC10	Conventional bond order ID number of order 10 (ln(1+x)	Path Count Descriptor	6.887552571664617
PaDEL	2D	TpiPC	Total conventional bond order (up to order 10) (ln(1+x))	Path Count Descriptor	8.341410211461865
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	1.6385306760453302
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number Descriptor	0.5
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	2.0
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n7Ring	Number of 7-membered rings	Ring Count Descriptor	1.0
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	3.0
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	2.0
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	1.0
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count Descriptor	6.0
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	2.0
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT7Ring	Number of 7-membered rings (includes counts from fused rings)	Ring Count Descriptor	1.0
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	2.0
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	1.0
PaDEL	2D	nHeteroRing	Number of rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	1.0
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	1.0
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	1.0
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	1.0
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	1.0
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	1.0
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	1.0
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	17.0
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.3541666666666667
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	27.0
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.5625
PaDEL	2D	LipinskiFailures	Number failures of the Lipinski's Rule Of 5	Rule Of Five Descriptor	3
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological Descriptor	9.0
PaDEL	2D	topoDiameter	Topological diameter (maximum atom eccentricity)	Topological Descriptor	18.0
PaDEL	2D	topoShape	Petitjean topological shape index	Topological Descriptor	1.0
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge Descriptor	13.0
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge Descriptor	7.999999999999995
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge Descriptor	6.527777777777774
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge Descriptor	4.709999999999996
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge Descriptor	4.012222222222215
PaDEL	2D	GGI6	Topological charge index of order 6	Topological Charge Descriptor	3.083219954648518
PaDEL	2D	GGI7	Topological charge index of order 7	Topological Charge Descriptor	2.0036139455782296
PaDEL	2D	GGI8	Topological charge index of order 8	Topological Charge Descriptor	1.3724489795918375
PaDEL	2D	GGI9	Topological charge index of order 9	Topological Charge Descriptor	0.8303317901234575
PaDEL	2D	GGI10	Topological charge index of order 10	Topological Charge Descriptor	0.48485664728088906
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge Descriptor	0.2708333333333333
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge Descriptor	0.11111111111111104
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge Descriptor	0.07334581772784016
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge Descriptor	0.04757575757575754
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge Descriptor	0.03680937818552491
PaDEL	2D	JGI6	Mean topological charge index of order 6	Topological Charge Descriptor	0.02635230730468819
PaDEL	2D	JGI7	Mean topological charge index of order 7	Topological Charge Descriptor	0.0189020183545116
PaDEL	2D	JGI8	Mean topological charge index of order 8	Topological Charge Descriptor	0.013724489795918376
PaDEL	2D	JGI9	Mean topological charge index of order 9	Topological Charge Descriptor	0.010379147376543219
PaDEL	2D	JGI10	Mean topological charge index of order 10	Topological Charge Descriptor	0.007696137258426811
PaDEL	2D	JGT	Global topological charge index	Topological Charge Descriptor	0.6437015544565593
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix Descriptor	316.5201949815495
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix Descriptor	416.9909239770148
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	633.0403899630991
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	13.76174760789346
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix Descriptor	316.5201949815495
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	0.5606270050011637
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	0.01218754358698182
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	-2.6620175611155705
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	632.1895825584461
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	13.743251794748828
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	29.66627087920699
PaDEL	2D	TopoPSA	Topological polar surface area	TPSADescriptor	171.96
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	646.578069379
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdj Ma Descriptor	6.523561956057013
PaDEL	2D	MWC2	Molecular walk count of order 2 (ln(1+x)	Walk Count Descriptor	5.484796933490655
PaDEL	2D	MWC3	Molecular walk count of order 3 (ln(1+x)	Walk Count Descriptor	6.368187186350492
PaDEL	2D	MWC4	Molecular walk count of order 4 (ln(1+x)	Walk Count Descriptor	7.3098814858247865
PaDEL	2D	MWC5	Molecular walk count of order 5 (ln(1+x)	Walk Count Descriptor	8.24301946898925
PaDEL	2D	MWC6	Molecular walk count of order 6 (ln(1+x)	Walk Count Descriptor	9.208839245849916
PaDEL	2D	MWC7	Molecular walk count of order 7 (ln(1+x)	Walk Count Descriptor	10.167197065597
PaDEL	2D	MWC8	Molecular walk count of order 8 (ln(1+x)	Walk Count Descriptor	11.146935845249686
PaDEL	2D	MWC9	Molecular walk count of order 9 (ln(1+x)	Walk Count Descriptor	12.119233980897633
PaDEL	2D	MWC10	Molecular walk count of order 10 (ln(1+x)	Walk Count Descriptor	13.106467707998943
PaDEL	2D	TWC	Total walk count (up to order 10)	Walk Count Descriptor	177.15455892024838
PaDEL	2D	SRW2	Self-returning walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.574710978503383
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	5.953243334287785
PaDEL	2D	SRW5	Self-returning walk count of order 5 (ln(1+x)	Walk Count Descriptor	3.044522437723423
PaDEL	2D	SRW6	Self-returning walk count of order 6 (ln(1+x)	Walk Count Descriptor	7.5256399750415355
PaDEL	2D	SRW7	Self-returning walk count of order 7 (ln(1+x)	Walk Count Descriptor	5.733341276897746
PaDEL	2D	SRW8	Self-returning walk count of order 8 (ln(1+x)	Walk Count Descriptor	9.204825191288073
PaDEL	2D	SRW9	Self-returning walk count of order 9 (ln(1+x)	Walk Count Descriptor	8.089175678837561
PaDEL	2D	SRW10	Self-returning walk count of order 10 (ln(1+x)	Walk Count Descriptor	10.954606336009089
PaDEL	2D	TSRW	Total self-return walk count (up to order 10) (ln(1+x))	Walk Count Descriptor	11.199952934587492
PaDEL	2D	MW	Molecular weight	PaDEL Weight Descriptor	650.3302270400013
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight Descriptor	6.774273198333347
PaDEL	2D	WTPT-1	Molecular ID	PaDEL Weighted Path Descriptor	90.92433505398259
PaDEL	2D	WTPT-2	Molecular ID / number of atoms	PaDEL Weighted Path Descriptor	1.976615979434404
PaDEL	2D	WTPT-3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path Descriptor	32.81408716460244
PaDEL	2D	WTPT-4	Sum of path lengths starting from oxygens	PaDEL Weighted Path Descriptor	32.81408716460244
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	6901.0
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers Descriptor	89.0
PaDEL	2D	XLogP	XLogP	XLog PDescriptor	5.101999999999999
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index Descriptor	240.0
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	0.0
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	46.0
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	48.0
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	7.0
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	12.0
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	12.0
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	2.0
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	3.9278999999999993
Pybel	2D	MR	molar refractivity	Molecular property descriptor	167.1246000000001
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	650.7536000000001
Pybel	1D	nF	Number of Fluorine Atoms	Constitutional descriptor	0.0
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	41.0
Pybel	1D	tbonds	Number of triple bonds	Constitutional descriptor	0.0
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	171.96

Download

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.

Thapsigargin

DISCLAIMER