DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.376571102145614
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.31969526582179
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	463.473914694816
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	12.5769857902601
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	8.67098655025178
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	8.67098655025178
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	8.04091255785876
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.8741014968342
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.8741014968342
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	3.63327289207559
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	3.63327289207559
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	2.53679362902764
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	2.53679362902764
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	1.63972069343959
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	1.63972069343959
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.958795907834411
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	36.8364256966962
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	15.0075919737532
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	5.94833928098649
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	10.8944197225559
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	9.96795704189442
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	15.5770578258029
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	244.080769484
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	1.47058823529412
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	2.17647058823529
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	2.70588235294118
RDKit	1D	fr_Al_OH	Number of aliphatic hydroxyl groups	Constitutional descriptor	3
RDKit	1D	fr_Al_OH_noTert	Number of aliphatic hydroxyl groups excluding tert-OH	Constitutional descriptor	3
RDKit	1D	fr_aniline	Number of anilines	Constitutional descriptor	1
RDKit	1D	fr_Ar_N	Number of aromatic nitrogens	Constitutional descriptor	3
RDKit	1D	fr_ArN	Number of N functional groups attached to aromatics	Constitutional descriptor	1
RDKit	1D	fr_ether	Number of ether oxygens	Constitutional descriptor	1
RDKit	1D	fr_NH0	Number of Tertiary amines	Constitutional descriptor	3
RDKit	1D	fr_NH2	Number of Primary amines	Constitutional descriptor	1
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	0.625
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-1.55
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	17
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	232.111
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.00137124796517986
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	7816.79425634862
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	11.9215403590137
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	4.37275040669786
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	2.00177059663375
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	95.116857250537
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	11.4708706538171
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.393566853848826
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	11.4708706538171
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.353775533599994
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.196302411396657
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.353775533599994
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-1.34993102796674
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.393566853848826
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	-3.168
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	53.7138
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	244.207
RDKit	1D	NHOHCount	Number of NHs or OHs	Constitutional descriptor	5
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	9
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.28409577103503
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.806102206860133
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	1
RDKit	1D	NumAromaticHeterocycles	The number of aromatic heterocycles for a molecule	Constitutional descriptor	1
RDKit	1D	NumAromaticRings	The number of aromatic rings for a molecule	Constitutional descriptor	1
RDKit	1D	NumHAcceptors	Number of Hydrogen Bond Acceptors	Constitutional descriptor	9
RDKit	1D	NumHDonors	Number of Hydrogen Bond Donors	Constitutional descriptor	4
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	9
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	2
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	1
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	94
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	0.717610340525551
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	25.7901126154844
RDKit	2D	PEOE_VSA10	MOE Charge VSA Descriptor 10	MOE-type descriptor	24.6392192380095
RDKit	2D	PEOE_VSA11	MOE Charge VSA Descriptor 11	MOE-type descriptor	6.22790117073487
RDKit	2D	PEOE_VSA12	MOE Charge VSA Descriptor 12	MOE-type descriptor	5.94833928098649
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	5.68974339820347
RDKit	2D	PEOE_VSA2	MOE Charge VSA Descriptor 2	MOE-type descriptor	4.56709964779136
RDKit	2D	PEOE_VSA3	MOE Charge VSA Descriptor 3	MOE-type descriptor	9.77851570501903
RDKit	2D	PEOE_VSA4	MOE Charge VSA Descriptor 4	MOE-type descriptor	4.98397852094721
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	6.60688196451292
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	587.860275697401
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	1668.01309234079
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	2069.23275751583
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.426247465304827
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	2.97580406061279
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	2
RDKit	2D	SlogP_VSA1	MOE logP VSA Descriptor 1	MOE-type descriptor	11.4234108753657
RDKit	2D	SlogP_VSA10	MOE logP VSA Descriptor 10	MOE-type descriptor	5.94833928098649
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	54.7734200019657
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	4.73686295380005
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	6.22790117073487
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	11.1218572588364
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	20.0564451383222
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	5.94833928098649
RDKit	2D	SMR_VSA3	MOE MR VSA Descriptor 3	MOE-type descriptor	14.5350566896858
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	24.5398003339798
RDKit	2D	SMR_VSA6	MOE MR VSA Descriptor 6	MOE-type descriptor	12.3405494416751
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	16.8116006570398
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.199969375087792
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	143.72
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	6.0366940665155
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	18.4274702380952
RDKit	2D	VSA_EState3	VSA EState Descriptor 3	MOE-type descriptor	28.089890925506
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	4.45625220458554
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-0.196302411396657
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	-3.6744283824641
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	-0.472909974174854
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGPDescriptor	-2.92
PaDEL	2D	ALogp2	Square of ALogP	ALOGPDescriptor	8.526399999999999
PaDEL	2D	AMR	Molar refractivity	ALOGPDescriptor	41.56100000000001
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol Descriptor	31.158308999999992
PaDEL	2D	naAromAtom	Number of aromatic atoms	Aromatic Atoms Count Descriptor	6
PaDEL	2D	nAromBond	Number of aromatic bonds	Aromatic Bonds Count Descriptor	6
PaDEL	2D	nAtom	Number of atoms	Atom Count Descriptor	30
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count Descriptor	17
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count Descriptor	13
PaDEL	2D	nC	Number of carbon atoms	Atom Count Descriptor	8
PaDEL	2D	nN	Number of nitrogen atoms	Atom Count Descriptor	4
PaDEL	2D	nO	Number of oxygen atoms	Atom Count Descriptor	5
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	3231.946001
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	3251.432794
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	4992.065958000002
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	5582.046691
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	4759.368578000001
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	3867.896081999999
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	2870.4314330000007
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1918.8898599999989
PaDEL	2D	ATS8m	Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	810.4493069999999
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	5847.434469305249
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	7388.6233996805895
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	11110.37683766096
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	12378.36271304523
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	10979.402867534045
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	8979.150814506405
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	6852.165440895436
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	4653.537011403892
PaDEL	2D	ATS8v	Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	2605.7419943337813
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	255.2292840000001
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	263.60463200000004
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	451.9098400000001
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	621.1249240000001
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	623.129664
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	533.801608
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	408.299804
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	325.13753599999995
PaDEL	2D	ATS8e	Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	199.88860400000007
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	36.14718776303702
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	45.48717102800002
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	70.46337958569796
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	79.57199229364103
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	73.42254757103699
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	60.34343154873502
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	46.71116616564102
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	32.87959662564098
PaDEL	2D	ATS8p	Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	20.327461043093994
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	5190.501005287737
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	4956.838059987652
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	8705.3578927757
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	12306.482644855236
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	12720.921259324386
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	11114.945071748189
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	8516.315012743993
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	6955.701023921094
PaDEL	2D	ATS8i	Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	4425.234260101894
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	236.41666666666666
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	128.16666666666669
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	220.91666666666663
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	350.5555555555557
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	357.9166666666668
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	315.0555555555556
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	245.52777777777774
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	204.49999999999997
PaDEL	2D	ATS8s	Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	98.83333333333336
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	107.73153336666665
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	104.88492883870967
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	94.18992373584909
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	76.46639302739726
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	64.31579159459461
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	60.43587628124998
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	58.580233326530625
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	49.20230410256407
PaDEL	2D	AATS8m	Average Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	32.417972279999994
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	194.91448231017498
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	238.34269031227709
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	209.62975165398038
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	169.5666125074689
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	148.37030902073033
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	140.29923147666258
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	139.84011103868238
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	119.32146183086904
PaDEL	2D	AATS8v	Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	104.22967977335125
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.507642800000003
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.503375225806453
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.526600754716982
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.508560602739728
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.420671135135136
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.340650125
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.33264906122449
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	8.336859897435897
PaDEL	2D	AATS8e	Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.995544160000003
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	1.2049062587679005
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.46732809767742
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.329497728032037
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.0900272916937128
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.9921965887977972
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.9428661179489847
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.9532891054212452
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	0.8430665801446404
PaDEL	2D	AATS8p	Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	0.8130984417237598
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	173.0167001762579
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	159.89800193508555
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	164.25203571274906
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	168.58195403911282
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	171.90434134222144
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	173.67101674606545
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	173.802347198857
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	178.35130830566908
PaDEL	2D	AATS8i	Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	177.00937040407575
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	7.8805555555555555
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	4.134408602150538
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	4.168238993710691
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	4.8021308980213115
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	4.836711711711714
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	4.922743055555556
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	5.010770975056689
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	5.243589743589743
PaDEL	2D	AATS8s	Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	3.9533333333333345
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	1.2497301761418567
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.8368624609117874
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.32214685679682425
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-0.16749776191036703
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	0.09978872476401289
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	-0.009239296637106813
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.09492228801249337
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.16715385553108159
PaDEL	2D	ATSC8c	Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-0.17358542179113343
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	1227.5994601666666
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	-67.9786326388894
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-96.91227002777828
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	-134.26779613888922
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-170.8043291111112
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	68.9953312777779
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-179.85653113888884
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-155.2571305833332
PaDEL	2D	ATSC8m	Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-219.61853197222206
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	1208.3063703496146
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	79.56338351522616
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-115.98136518920039
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-275.8285352373048
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-228.0892141356232
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	108.40382378496443
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-218.91845094738375
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-121.41122081194975
PaDEL	2D	ATSC8v	Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-228.1621906110077
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	4.608480666666666
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.5824878888888887
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.3531414444444444
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.1223592222222226
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.10867955555555524
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.09113088888888908
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.25362988888888904
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.01839099999999974
PaDEL	2D	ATSC8e	Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.45099722222222205
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	5.2641659370542975
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.13314728453390623
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.26170659886832615
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-1.6100856621689268
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.5185810445858404
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.364425279522859
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.9063015240760905
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.032249392097491836
PaDEL	2D	ATSC8p	Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.8240655993549513
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	39.8739465864543
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-16.708133704134067
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	22.322214455221477
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-23.808705714824004
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	3.7614720284291656
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	-5.41827874393708
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-3.7274286790910383
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	1.3046049119176286
PaDEL	2D	ATSC8i	Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-3.2007028453748863
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	94.86018518518514
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-24.962932098765435
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	-17.75021604938272
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-2.63570987654321
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-1.0551234567901193
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1.9417901234567958
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-4.772561728395057
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	7.660462962962963
PaDEL	2D	ATSC8s	Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-9.114043209876542
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.041657672538061886
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.026995563255218947
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.006078242581072156
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-0.0022944898891831098
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	0.0013484962805947688
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	-1.4436400995479395E-4
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.001937189551275375
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.004285996295668759
PaDEL	2D	AATSC8c	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-0.006943416871645337
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	40.91998200555555
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	-2.192859117383529
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-1.8285333967505335
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	-1.839284878614921
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-2.3081666096096107
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	1.0780520512152796
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-3.6705414518140578
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-3.980952066239313
PaDEL	2D	AATSC8m	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-8.784741278888882
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	40.27687901165382
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	2.5665607585556827
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-2.188327645079253
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-3.7784730854425312
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-3.0822866775084217
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.6938097466400692
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-4.467723488722117
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-3.113108225947429
PaDEL	2D	AATSC8v	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-9.126487624440308
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.1536160222222222
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.051047996415770604
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.006663046121593291
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0016761537290715426
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.0014686426426426384
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0014239201388888919
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.005176120181405899
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	4.7156410256409594E-4
PaDEL	2D	AATSC8e	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.018039888888888883
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	0.17547219790180993
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.004295073694642136
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.004937860356006154
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.022055967974916806
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.007007851953862708
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.005694144992544672
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.018495949470940624
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-8.269074896792778E-4
PaDEL	2D	AATSC8p	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.03296262397419805
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	1.3291315528818102
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.5389720549720667
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	0.42117385764568827
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.3261466536277261
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.05083070308688062
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	-0.08466060537401687
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-0.07606997304267425
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	0.033451407997887914
PaDEL	2D	AATSC8i	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.12802811381499546
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	3.162006172839505
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.8052558741537237
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	-0.334909736780806
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-0.03610561474716726
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.01425842509175837
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.030340470679012434
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.0973992189468379
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	0.19642212725546057
PaDEL	2D	AATSC8s	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.3645617283950617
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.6480334020234465
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.14590931779778557
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	-0.05507964678263469
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	0.0323708982868083
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	-0.0034654842951893456
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.046502587236610465
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.10288611999992844
PaDEL	2D	MATS8c	Moran autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	-0.16667798387682986
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	-0.05358895605295752
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-0.04468558653086114
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	-0.044948330582481884
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	-0.056406833446218024
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.02634536963063465
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-0.08970046593167422
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-0.09728626140888415
PaDEL	2D	MATS8m	Moran autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-0.21468096632340186
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.06372293041407372
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.05433210563425424
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.09381245960863199
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.07652744584843788
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.04205414590713391
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.11092526527264972
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.07729268757508928
PaDEL	2D	MATS8v	Moran autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.22659371451794033
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.3323090630606497
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.04337468204947055
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.010911320999099982
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.009560478271713661
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.009269346506245535
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.03369518430778061
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.0030697585820958664
PaDEL	2D	MATS8e	Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.11743494349041424
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.024477231983186062
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.028140414350820767
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.1256949433508481
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	-0.0399371070611661
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.032450411293822055
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	-0.10540672364114638
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.004712470121004557
PaDEL	2D	MATS8p	Moran autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.1878509779232557
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.4055069295461933
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	0.3168789851783318
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.24538327520746767
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.038243545551732615
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	-0.06369618205997485
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	-0.05723283965213231
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	0.025167868391476295
PaDEL	2D	MATS8i	Moran autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.0963246365925225
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	-0.2546661297092276
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	-0.10591685103513084
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	-0.011418578198012862
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	-0.004509297045095329
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.009595323038780303
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.030802981911756573
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	0.0621194635679892
PaDEL	2D	MATS8s	Moran autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.1152944391843747
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	1.6181883229075535
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.7869028217473095
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	1.0463235596152187
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	0.949658988629744
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.96005527986129
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	1.031923817406525
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	0.8778094377081358
PaDEL	2D	GATS8c	Geary autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.1257011099712544
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.8214335764264395
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	0.8770677713291192
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.984140029675079
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	1.0425842818145419
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.9855458332245274
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	1.0763486944310832
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.1388367270617477
PaDEL	2D	GATS8m	Geary autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	1.2355520236821174
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9804624951675192
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0657337828521658
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.06025455779205
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0298439454106438
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9087385403631797
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0540587566429374
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9768973852518414
PaDEL	2D	GATS8v	Geary autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.1866137641596337
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.135655185796288
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.9299579689578209
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.0372854506652618
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.0313428638264113
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.03299659651026
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.0025693417768695
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.0070117441119393
PaDEL	2D	GATS8e	Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.9723773200162421
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.3134889946361354
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.2158232556736184
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.1546121050128153
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.9905922519075204
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.8718041321078632
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.0096666231011793
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	0.7883918077102188
PaDEL	2D	GATS8p	Geary autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.0162420312594225
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	1.8767879512546815
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	1.014135617635366
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	1.2862542975561317
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.8831066938854276
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.9153848200414721
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.9611827790911616
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	0.7401419907579033
PaDEL	2D	GATS8i	Geary autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	0.869304358211736
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	1.0306859211459745
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.8584961831906428
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.9346468012082728
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1.021224007831979
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1.1045610193852557
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	1.120254756921364
PaDEL	2D	GATS7s	Geary autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	1.0220920427950273
PaDEL	2D	GATS8s	Geary autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1.070335483996916
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	90.06206258286696
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	45.789749539312076
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	66.69214982069114
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	91.36521336433843
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	5.3744243155493185
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))	Barysz Matrix Descriptor	45.789749539312076
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	1.8214285714285836
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.18149268176508102
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.010676040103828294
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	-2.9011179098042685
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	141.39675577730455
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	8.317456222194386
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	8.417668676346938
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	90.10552694180942
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	45.809342132280506
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	66.72226645871086
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	91.40499854580546
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	5.376764620341499
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass (ln(1+x))	Barysz Matrix Descriptor	45.809342132280506
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	1.8163286094221434
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.18147389705683967
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.010674935120990568
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	-2.9012938709307305
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	141.45140741048183
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	8.320671024145991
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	8.4183256208822
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	136.6171930942802
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	66.67246109550813
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	99.11467935064525
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	133.91269060448104
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	7.877217094381237
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))	Barysz Matrix Descriptor	66.67246109550813
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-3.2722709032639443
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.11390869020724151
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	0.006700511188661266
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-3.693008794861379
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	126.55579405996713
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	7.444458474115713
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	8.229161560176223
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	90.2406333335991
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	45.873029208647324
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	66.82155158295772
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	91.53387889099548
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	5.3843458171173815
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))	Barysz Matrix Descriptor	45.873029208647324
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	1.8035259735430174
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.18018675883304527
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.010599221107826193
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	-2.913394408732502
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	140.3134621972298
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	8.253733070425282
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	8.40459419025383
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	172.21222826687878
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	82.16233103145166
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	123.29487053172517
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	167.32230872438998
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	9.842488748493526
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))	Barysz Matrix Descriptor	82.16233103145166
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-7.4841985944231055
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.18505172096176306
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	0.010885395350691945
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-2.8681038643582055
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	150.10151886523846
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	8.82950110971991
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	8.519230157937784
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	88.8967002735724
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	45.083882307571685
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	65.56620538953325
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	90.03983921377491
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	5.296461130222054
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))	Barysz Matrix Descriptor	45.083882307571685
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	1.7666692712220637
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.2626824841014376
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.015451910829496329
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	-2.272575743606743
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	137.86953265033372
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	8.10997250884316
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	8.374723298067645
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	75.25977880414916
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	38.85349400367964
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	57.36193834119635
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	77.60574155821121
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	4.565043621071249
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x))	Barysz Matrix Descriptor	38.85349400367964
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	5.170089285714226
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.3964440951286825
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.0233202408899225
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	-1.5728744143587505
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	124.81988880393972
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	7.342346400231748
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	8.205682074712128
PaDEL	2D	BCUTw-1l	nhigh lowest atom weighted BCUTS	BCUTDescriptor	11.993478748970936
PaDEL	2D	BCUTw-1h	nlow highest atom weighted BCUTS	BCUTDescriptor	15.998934859744338
PaDEL	2D	BCUTc-1l	nhigh lowest partial charge weighted BCUTS	BCUTDescriptor	-0.39327014588944326
PaDEL	2D	BCUTc-1h	nlow highest partial charge weighted BCUTS	BCUTDescriptor	0.2810912209830607
PaDEL	2D	BCUTp-1l	nhigh lowest polarizability weighted BCUTS	BCUTDescriptor	4.295237129043043
PaDEL	2D	BCUTp-1h	nlow highest polarizability weighted BCUTS	BCUTDescriptor	9.086519994851374
PaDEL	2D	nBonds	Number of bonds (excluding bonds with hydrogen)	PaDEL Bond Count Descriptor	18.0
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count Descriptor	31.0
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count Descriptor	30.0
PaDEL	2D	nBondsS2	Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)	PaDEL Bond Count Descriptor	24.0
PaDEL	2D	nBondsS3	Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)	PaDEL Bond Count Descriptor	11.0
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count Descriptor	1.0
PaDEL	2D	nBondsD2	Total number of double bonds (excluding bonds to aromatic bonds)	PaDEL Bond Count Descriptor	1.0
PaDEL	2D	nBondsT	Number of triple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsQ	Number of quadruple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count Descriptor	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	20.385691
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.9898750887021626
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.6427688364421416
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.0677647074139767
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.950728502390497
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.8055464855139154
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.4688547495102684
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.3579254012108506
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.976501960544477
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.8892900484069552
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.6840540018767893
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.4535911064995497
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.1330988336177192
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	0.9742989923684244
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	0.9225826937399594
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	0.6166500148725678
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	0.5359108638614982
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.800093711148346
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.526322287572983
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.943614515757553
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.7530119344339785
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.6243325285259878
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.2744042406782956
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.0698043375903903
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.7443799315746722
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	2.0665723427773437
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.7088205529506177
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.5316654511789851
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.2217759231058076
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.0739627650273822
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	0.9736858485184503
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	0.6993401960258769
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	0.5752806592241334
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	4.017262305170476
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.7127384359021955
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.1838492809820464
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.0403041793428094
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.8989436698311644
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.638653106797602
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.5159563419778
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	2.238203177855664
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.8290452666426211
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.504292574165241
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.2670721596721681
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.8668171451358361
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.7472846288488095
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.5880832906204781
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.16110011992185905
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	0.05945113643670572
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.75679138724267
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.499258198838986
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.9289030132891694
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.706977978976612
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.588829413344391
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.2454371191453077
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.0061822965198375
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.719766828553042
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	2.116272751815051
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.7182213090644918
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.5588911819507387
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.2451064598516086
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.107992549835375
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.9878980484019331
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.7373930861281577
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	0.5858367592976373
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	4.067743821246468
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.734118333488262
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.2443862924711753
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.095482636343041
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.95722064667665
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.6912130716371987
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.5496465533116517
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	2.352492335140365
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.7767370737838042
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4776136199444594
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.2314875845151574
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.7999117402667614
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.6918221776961986
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.517403268179058
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.07633716315065173
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	0.0549497238227792
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	5.311711097818575
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.677747159620016
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.56024677827212
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.456892759528102
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.131563526926318
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.6513595786432993
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.3773502487498086
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	2.85558945871519
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.607383759681815
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.4722251487217113
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.1386928925977322
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.6704124453085655
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.44495886987214517
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.3233336343940512
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.03294113126588348
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	0.10403782806802052
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	2
PaDEL	2D	C2SP3	Singly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	3
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	0.07856742013183861
PaDEL	2D	SCH-6	Simple chain, order 6	Chi Chain Descriptor	0.3260926987258614
PaDEL	2D	SCH-7	Simple chain, order 7	Chi Chain Descriptor	0.6016615726315865
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	0.045360921162651446
PaDEL	2D	VCH-6	Valence chain, order 6	Chi Chain Descriptor	0.10736683362973831
PaDEL	2D	VCH-7	Valence chain, order 7	Chi Chain Descriptor	0.12900845673534497
PaDEL	2D	SC-3	Simple cluster, order 3	Chi Cluster Descriptor	1.3481097680926544
PaDEL	2D	SC-4	Simple cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	SC-5	Simple cluster, order 5	Chi Cluster Descriptor	0.43768417652838054
PaDEL	2D	SC-6	Simple cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-3	Valence cluster, order 3	Chi Cluster Descriptor	0.5139445681202773
PaDEL	2D	VC-4	Valence cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-5	Valence cluster, order 5	Chi Cluster Descriptor	0.09556363070799989
PaDEL	2D	VC-6	Valence cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	SPC-4	Simple path cluster, order 4	Chi Path Cluster Descriptor	3.433223618824342
PaDEL	2D	SPC-5	Simple path cluster, order 5	Chi Path Cluster Descriptor	5.331536654136975
PaDEL	2D	SPC-6	Simple path cluster, order 6	Chi Path Cluster Descriptor	7.088178465416998
PaDEL	2D	VPC-4	Valence path cluster, order 4	Chi Path Cluster Descriptor	1.0257754033148976
PaDEL	2D	VPC-5	Valence path cluster, order 5	Chi Path Cluster Descriptor	1.2633932562395251
PaDEL	2D	VPC-6	Valence path cluster, order 6	Chi Path Cluster Descriptor	1.3126294480044225
PaDEL	2D	SP-0	Simple path, order 0	PaDEL Chi Path Descriptor	12.576985790260121
PaDEL	2D	SP-1	Simple path, order 1	PaDEL Chi Path Descriptor	8.040912557858759
PaDEL	2D	SP-2	Simple path, order 2	PaDEL Chi Path Descriptor	7.345481069380513
PaDEL	2D	SP-3	Simple path, order 3	PaDEL Chi Path Descriptor	6.395351564322546
PaDEL	2D	SP-4	Simple path, order 4	PaDEL Chi Path Descriptor	5.026120998028232
PaDEL	2D	SP-5	Simple path, order 5	PaDEL Chi Path Descriptor	3.5837969274699963
PaDEL	2D	SP-6	Simple path, order 6	PaDEL Chi Path Descriptor	2.412291706152625
PaDEL	2D	SP-7	Simple path, order 7	PaDEL Chi Path Descriptor	1.3512353412548839
PaDEL	2D	ASP-0	Average simple path, order 0	PaDEL Chi Path Descriptor	0.739822693544713
PaDEL	2D	ASP-1	Average simple path, order 1	PaDEL Chi Path Descriptor	0.4467173643254866
PaDEL	2D	ASP-2	Average simple path, order 2	PaDEL Chi Path Descriptor	0.2825185026684813
PaDEL	2D	ASP-3	Average simple path, order 3	PaDEL Chi Path Descriptor	0.1827243304092156
PaDEL	2D	ASP-4	Average simple path, order 4	PaDEL Chi Path Descriptor	0.11423002268245983
PaDEL	2D	ASP-5	Average simple path, order 5	PaDEL Chi Path Descriptor	0.07167593854939992
PaDEL	2D	ASP-6	Average simple path, order 6	PaDEL Chi Path Descriptor	0.0482458341230525
PaDEL	2D	ASP-7	Average simple path, order 7	PaDEL Chi Path Descriptor	0.030027452027886307
PaDEL	2D	VP-0	Valence path, order 0	PaDEL Chi Path Descriptor	8.72377295475182
PaDEL	2D	VP-1	Valence path, order 1	PaDEL Chi Path Descriptor	4.926887901334241
PaDEL	2D	VP-2	Valence path, order 2	PaDEL Chi Path Descriptor	3.69608939307284
PaDEL	2D	VP-3	Valence path, order 3	PaDEL Chi Path Descriptor	2.5820476655172415
PaDEL	2D	VP-4	Valence path, order 4	PaDEL Chi Path Descriptor	1.6743210351775168
PaDEL	2D	VP-5	Valence path, order 5	PaDEL Chi Path Descriptor	0.979874494468162
PaDEL	2D	VP-6	Valence path, order 6	PaDEL Chi Path Descriptor	0.4999059847270319
PaDEL	2D	VP-7	Valence path, order 7	PaDEL Chi Path Descriptor	0.2311087016229325
PaDEL	2D	AVP-0	Average valence path, order 0	PaDEL Chi Path Descriptor	0.5131631149854011
PaDEL	2D	AVP-1	Average valence path, order 1	PaDEL Chi Path Descriptor	0.27371599451856893
PaDEL	2D	AVP-2	Average valence path, order 2	PaDEL Chi Path Descriptor	0.1421572843489554
PaDEL	2D	AVP-3	Average valence path, order 3	PaDEL Chi Path Descriptor	0.07377279044334976
PaDEL	2D	AVP-4	Average valence path, order 4	PaDEL Chi Path Descriptor	0.03805275079948902
PaDEL	2D	AVP-5	Average valence path, order 5	PaDEL Chi Path Descriptor	0.01959748988936324
PaDEL	2D	AVP-6	Average valence path, order 6	PaDEL Chi Path Descriptor	0.009998119694540638
PaDEL	2D	AVP-7	Average valence path, order 7	PaDEL Chi Path Descriptor	0.005135748924954056
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	18.127730510889467
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	31.576839038601598
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	30.729411764705887
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	31.351999999999993
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	18.226532335329345
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	235.38252035928144
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	0.6042576836963156
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0525613012867199
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0243137254901962
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	1.0450666666666664
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	0.6075510778443115
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	7.846084011976048
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen Descriptor	-3.4200199999999996
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen Descriptor	51.99549999999999
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix Descriptor	105.14405453542011
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix Descriptor	149.33629901877026
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix Descriptor	210.28810907084022
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix Descriptor	12.369888768872952
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix Descriptor	105.14405453542011
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.1168672028931772
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	0.006874541346657483
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	-3.6494189115806868
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	114.6189301487151
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	6.742290008747947
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	8.060742057810993
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index Descriptor	240
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	5.0
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	8.0
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nHBint2	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	4.0
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	6.0
PaDEL	2D	nHBint5	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	6.0
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	5.0
PaDEL	2D	nHBint8	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	2.0
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	3.0
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	1.0
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	1.0
PaDEL	2D	nHsNH3p	Count of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHssNH2p	Count of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsssNHp	Count of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHtCH	Count of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdCH2	Count of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHaaCH	Count of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0
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	5.0
PaDEL	2D	nHCsatu	Count of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHAvin	Count of atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHother	Count of atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	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	0.0
PaDEL	2D	ndCH2	Count of atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssCH2	Count of atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	ntCH	Count of atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsCH	Count of atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaCH	Count of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	nsssCH	Count of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	4.0
PaDEL	2D	nddC	Count of atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ntsC	Count of atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naasC	Count of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	naaaC	Count of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssC	Count of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsNH3p	Count of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsNH2	Count of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	1.0
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	1.0
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	1.0
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	1.0
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	3.0
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	1.0
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	1.0
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	2.9203378133660873
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	53.25209078693206
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	1.0204908614680441
PaDEL	2D	SHBint2	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2	Electrotopological State Atom Type Descriptor	12.679667889525442
PaDEL	2D	SHBint3	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3	Electrotopological State Atom Type Descriptor	18.633974076244648
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type Descriptor	22.406670911890878
PaDEL	2D	SHBint5	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5	Electrotopological State Atom Type Descriptor	24.098246813641488
PaDEL	2D	SHBint6	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6	Electrotopological State Atom Type Descriptor	16.423225972126176
PaDEL	2D	SHBint7	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7	Electrotopological State Atom Type Descriptor	23.187631774685777
PaDEL	2D	SHBint8	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8	Electrotopological State Atom Type Descriptor	8.871398185566536
PaDEL	2D	SHBint9	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9	Electrotopological State Atom Type Descriptor	9.083127324961179
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	1.6398517022549763
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	0.6473263888888889
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	0.6331597222222223
PaDEL	2D	SHsNH3p	Sum of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHssNH2p	Sum of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsssNHp	Sum of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHtCH	Sum of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdCH2	Sum of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHaaCH	Sum of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.7739172335600908
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	4.435743772045855
PaDEL	2D	SHCsatu	Sum of atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHAvin	Sum of atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHother	Sum of atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	0.7739172335600908
PaDEL	2D	SHmisc	Sum of atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsLi	Sum of atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssBe	Sum of atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssBem	Sum of atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsBH2	Sum of atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssBH	Sum of atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssB	Sum of atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssBm	Sum of atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsCH3	Sum of atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdCH2	Sum of atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssCH2	Sum of atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	-0.4627058925422014
PaDEL	2D	StCH	Sum of atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsCH	Sum of atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaCH	Sum of atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0917932728647013
PaDEL	2D	SsssCH	Sum of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	-4.655943877551022
PaDEL	2D	SddC	Sum of atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	StsC	Sum of atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssC	Sum of atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaasC	Sum of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	-0.07130241139665716
PaDEL	2D	SaaaC	Sum of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssC	Sum of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsNH3p	Sum of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsNH2	Sum of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	5.2689005416981605
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	2.2227180177626606
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	3.6448275699168557
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	0.9582407407407407
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	28.12179639602755
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.526426209372637
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.15400888133031
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	0.49702026643990943
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	0.9582407407407407
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	-0.07130241139665716
PaDEL	2D	minHBint2	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.6067194412294239
PaDEL	2D	minHBint3	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.47626506827653914
PaDEL	2D	minHBint4	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.4915922952104794
PaDEL	2D	minHBint5	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.6035153463867545
PaDEL	2D	minHBint6	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	1.1402886618168366
PaDEL	2D	minHBint7	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	1.3999033618348842
PaDEL	2D	minHBint8	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	2.7030273295694927
PaDEL	2D	minHBint9	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	3.3184378416661993
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	0.49702026643990943
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	0.6473263888888889
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	0.6331597222222223
PaDEL	2D	minHsNH3p	Minimum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHssNH2p	Minimum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsssNHp	Minimum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHtCH	Minimum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdCH2	Minimum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHaaCH	Minimum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.7739172335600908
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	0.7585994976694381
PaDEL	2D	minHCsatu	Minimum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHAvin	Minimum atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHother	Minimum atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	0.7739172335600908
PaDEL	2D	minHmisc	Minimum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsLi	Minimum atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssBe	Minimum atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssBem	Minimum atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsBH2	Minimum atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssBH	Minimum atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssB	Minimum atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssBm	Minimum atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsCH3	Minimum atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindCH2	Minimum atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssCH2	Minimum atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	-0.4627058925422014
PaDEL	2D	mintCH	Minimum atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsCH	Minimum atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaCH	Minimum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0917932728647013
PaDEL	2D	minsssCH	Minimum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	-1.3299310279667427
PaDEL	2D	minddC	Minimum atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mintsC	Minimum atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssC	Minimum atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaasC	Minimum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	-0.07130241139665716
PaDEL	2D	minaaaC	Minimum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssC	Minimum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsNH3p	Minimum atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsNH2	Minimum atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	5.2689005416981605
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	2.2227180177626606
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	3.6448275699168557
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	0.9582407407407407
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	8.905383099227345
PaDEL	2D	mindO	Minimum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.526426209372637
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.15400888133031
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	0.6473263888888889
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	11.526426209372637
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.0917932728647013
PaDEL	2D	maxHBint2	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	7.2980688169413215
PaDEL	2D	maxHBint3	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	4.96979442038654
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	7.461359854907434
PaDEL	2D	maxHBint5	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	6.133682165362288
PaDEL	2D	maxHBint6	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	6.033376739747148
PaDEL	2D	maxHBint7	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	7.259527601564368
PaDEL	2D	maxHBint8	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	6.1683708559970425
PaDEL	2D	maxHBint9	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	5.76468948329498
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	0.6298159958427818
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	0.6473263888888889
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	0.6331597222222223
PaDEL	2D	maxHsNH3p	Maximum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHssNH2p	Maximum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsssNHp	Maximum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHtCH	Maximum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdCH2	Maximum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHaaCH	Maximum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.7739172335600908
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	1.0243055555555556
PaDEL	2D	maxHCsatu	Maximum atom-type H E-State: H on C sp3 bonded to unsaturated C	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHAvin	Maximum atom-type H E-State: H on C vinyl bonded to C aromatic	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHother	Maximum atom-type H E-State: H on aaCH, dCH2 or dsCH	Electrotopological State Atom Type Descriptor	0.7739172335600908
PaDEL	2D	maxHmisc	Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsLi	Maximum atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBe	Maximum atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBem	Maximum atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsBH2	Maximum atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBH	Maximum atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssB	Maximum atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBm	Maximum atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsCH3	Maximum atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdCH2	Maximum atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssCH2	Maximum atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxtCH	Maximum atom-type E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsCH	Maximum atom-type E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaCH	Maximum atom-type E-State: :CH:	Electrotopological State Atom Type Descriptor	1.0917932728647013
PaDEL	2D	maxsssCH	Maximum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddC	Maximum atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxtsC	Maximum atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdssC	Maximum atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaasC	Maximum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.0
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	5.2689005416981605
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	2.2227180177626606
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	3.6448275699168557
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	0.9582407407407407
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	9.687416855631142
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	11.526426209372637
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.15400888133031
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	52.166666666666664
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type Descriptor	3.068627450980392
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type Descriptor	1.0243055555555556
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type Descriptor	11.526426209372637
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type Descriptor	-0.03367630385487552
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type Descriptor	-1.3299310279667427
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type Descriptor	-1.889614681857311
PaDEL	2D	MAXDN	Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	2.663264361300076
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	4.526426209372638
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	36.43191919669102
PaDEL	2D	MAXDN2	Maximum negative intrinsic state difference in the molecule (related to the nucleophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	2.663264361300076
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	4.526426209372638
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	36.43191919669102
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom Descriptor	7.26665
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.42745
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	0.07255
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.70778
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	1.01961
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.43878
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.6598
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.83188
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom Descriptor	0.269
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom Descriptor	0.04797
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom Descriptor	-0.22103
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom Descriptor	0.18772
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom Descriptor	0.41923
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.29506
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	0.23853
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom Descriptor	0.46789
PaDEL	2D	ETA_Shape_X	Shape index X	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Beta	A measure of electronic features of the molecule	Extended Topochemical Atom Descriptor	21.0
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	1.23529
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom Descriptor	12.5
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.73529
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom Descriptor	8.5
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.5
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom Descriptor	-4.0
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom Descriptor	-0.23529
PaDEL	2D	ETA_Beta_ns_d	A measure of lone electrons entering into resonance	Extended Topochemical Atom Descriptor	1.0
PaDEL	2D	ETA_BetaP_ns_d	A measure of lone electrons entering into resonance relative to molecular size	Extended Topochemical Atom Descriptor	0.05882
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom Descriptor	11.74043
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom Descriptor	0.69061
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom Descriptor	26.64986
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom Descriptor	14.90943
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom Descriptor	0.87703
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom Descriptor	3.91464
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom Descriptor	0.23027
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom Descriptor	8.04087
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom Descriptor	4.12623
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom Descriptor	0.24272
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom Descriptor	0.37313
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom Descriptor	0.02195
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom Descriptor	0.54513
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom Descriptor	0.03207
PaDEL	2D	FMF	Complexity of a molecule	FMFDescriptor	0.36666666666666664
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity Descriptor	52.09
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count Descriptor	8
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	7
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	7
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)	PaDEL HBond Acceptor Count Descriptor	9
PaDEL	2D	nHBDon	Number of hydrogen bond donors (using CDK HBondDonorCountDescriptor algorithm)	PaDEL HBond Donor Count Descriptor	5
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	6
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio Descriptor	0.625
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	1.8497120352661516
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.755913095175825
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	4.323231428797621
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	4.640223928941852
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	4.773557262275186
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	4.773557262275186
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	55.49136105798455
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	112.67739285527475
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	129.69694286392863
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	139.20671786825557
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	143.20671786825557
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	143.20671786825557
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.3769621513309414
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.7654364860992061
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.8810531526149675
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.9456546541091984
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.9728273270545993
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.9728273270545993
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	3.057178560342367
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	1.1509775004326936
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.5836591668108975
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.2666666666666666
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.13333333333333286
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.13333333333333286
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.3606180491806537
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.7322491433535424
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.8428529707788606
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.9046535185546457
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.9306480548071506
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.9306480548071506
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	18.94736580861373
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	34.80983070275338
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	37.767253361847374
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	39.818677308849
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	39.95305397978234
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	39.95305397978234
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	59.290014461935044
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	30.99879505834547
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	25.212091600909755
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	21.874800386612236
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	21.48721497386443
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	21.48721497386443
PaDEL	2D	Kier1	First kappa shape index	Kappa Shape Indices Descriptor	13.432098765432098
PaDEL	2D	Kier2	Second kappa shape index	Kappa Shape Indices Descriptor	5.325443786982248
PaDEL	2D	Kier3	Third kappa (κ) shape index	Kappa Shape Indices Descriptor	2.56
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain Descriptor	2
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System Descriptor	8
PaDEL	2D	MLogP	Mannhold LogP	Mannhold Log PDescriptor	1.3499999999999999
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	Mc Gowan Volume Descriptor	1.603799999999999
PaDEL	2D	MDEC-11	Molecular distance edge between all primary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-12	Molecular distance edge between all primary and secondary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-13	Molecular distance edge between all primary and tertiary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-14	Molecular distance edge between all primary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-22	Molecular distance edge between all secondary carbons	MDEDescriptor	0.19999999999999996
PaDEL	2D	MDEC-23	Molecular distance edge between all secondary and tertiary carbons	MDEDescriptor	4.271121555518264
PaDEL	2D	MDEC-24	Molecular distance edge between all secondary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-33	Molecular distance edge between all tertiary carbons	MDEDescriptor	5.9316613030207
PaDEL	2D	MDEC-34	Molecular distance edge between all tertiary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-44	Molecular distance edge between all quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEO-11	Molecular distance edge between all primary oxygens	MDEDescriptor	1.2438160584536437
PaDEL	2D	MDEO-12	Molecular distance edge between all primary and secondary oxygens	MDEDescriptor	1.2408064788027995
PaDEL	2D	MDEO-22	Molecular distance edge between all secondary oxygens	MDEDescriptor	0.0
PaDEL	2D	MDEN-11	Molecular distance edge between all primary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-12	Molecular distance edge between all primary and secondary nitrogens	MDEDescriptor	1.0000000000000002
PaDEL	2D	MDEN-13	Molecular distance edge between all primary and tertiary niroqens	MDEDescriptor	0.25
PaDEL	2D	MDEN-22	Molecular distance edge between all secondary nitroqens	MDEDescriptor	0.4999999999999999
PaDEL	2D	MDEN-23	Molecular distance edge between all secondary and tertiary nitrogens	MDEDescriptor	1.0000000000000002
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	1.253
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	2.838
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	2.8740000000000006
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFERDescriptor	1.5450000000000004
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFERDescriptor	1.4959999999999998
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFERDescriptor	8.574000000000002
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count Descriptor	26.0
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count Descriptor	35.0
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count Descriptor	44.0
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count Descriptor	50.0
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count Descriptor	50.0
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count Descriptor	45.0
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count Descriptor	40.0
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count Descriptor	35.0
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count Descriptor	22.0
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count Descriptor	382.0
PaDEL	2D	piPC1	Conventional bond order ID number of order 1 (ln(1+x)	Path Count Descriptor	3.1354942159291497
PaDEL	2D	piPC2	Conventional bond order ID number of order 2 (ln(1+x)	Path Count Descriptor	3.7013019741124933
PaDEL	2D	piPC3	Conventional bond order ID number of order 3 (ln(1+x)	Path Count Descriptor	4.193435464866331
PaDEL	2D	piPC4	Conventional bond order ID number of order 4 (ln(1+x)	Path Count Descriptor	4.662259152972219
PaDEL	2D	piPC5	Conventional bond order ID number of order 5 (ln(1+x)	Path Count Descriptor	5.055050824126641
PaDEL	2D	piPC6	Conventional bond order ID number of order 6 (ln(1+x)	Path Count Descriptor	5.181081056410016
PaDEL	2D	piPC7	Conventional bond order ID number of order 7 (ln(1+x)	Path Count Descriptor	5.128047890778223
PaDEL	2D	piPC8	Conventional bond order ID number of order 8 (ln(1+x)	Path Count Descriptor	5.263661219892335
PaDEL	2D	piPC9	Conventional bond order ID number of order 9 (ln(1+x)	Path Count Descriptor	5.323924195261811
PaDEL	2D	piPC10	Conventional bond order ID number of order 10 (ln(1+x)	Path Count Descriptor	5.144218768697822
PaDEL	2D	TpiPC	Total conventional bond order (up to order 10) (ln(1+x))	Path Count Descriptor	7.182969322587349
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	3.444535340314136
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number Descriptor	0.4444444444444444
PaDEL	2D	nRing	Number of rings	Ring Count Descriptor	2.0
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	1.0
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count Descriptor	1.0
PaDEL	2D	n7Ring	Number of 7-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n8Ring	Number of 8-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n9Ring	Number of 9-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n10Ring	Number of 10-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n11Ring	Number of 11-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n12Ring	Number of 12-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	nG12Ring	Number of >12-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	nFRing	Number of fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF4Ring	Number of 4-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF5Ring	Number of 5-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF6Ring	Number of 6-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF7Ring	Number of 7-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF8Ring	Number of 8-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF9Ring	Number of 9-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF10Ring	Number of 10-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF11Ring	Number of 11-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nF12Ring	Number of 12-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nFG12Ring	Number of >12-membered fused rings	Ring Count Descriptor	0.0
PaDEL	2D	nTRing	Number of rings (includes counts from fused rings)	Ring Count Descriptor	2.0
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	1.0
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count Descriptor	1.0
PaDEL	2D	nT7Ring	Number of 7-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT8Ring	Number of 8-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT9Ring	Number of 9-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT10Ring	Number of 10-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT11Ring	Number of 11-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT12Ring	Number of 12-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nTG12Ring	Number of >12-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nHeteroRing	Number of rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	2.0
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	1.0
PaDEL	2D	n7HeteroRing	Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n8HeteroRing	Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n9HeteroRing	Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n10HeteroRing	Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n11HeteroRing	Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n12HeteroRing	Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nG12HeteroRing	Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nFHeteroRing	Number of fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF4HeteroRing	Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF5HeteroRing	Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF6HeteroRing	Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF7HeteroRing	Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF8HeteroRing	Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF9HeteroRing	Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF10HeteroRing	Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF11HeteroRing	Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF12HeteroRing	Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nFG12HeteroRing	Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nTHeteroRing	Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT4HeteroRing	Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT5HeteroRing	Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	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	1.0
PaDEL	2D	nT7HeteroRing	Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT8HeteroRing	Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT9HeteroRing	Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT10HeteroRing	Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT11HeteroRing	Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT12HeteroRing	Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nTG12HeteroRing	Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	2.0
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.1111111111111111
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	6.0
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.3333333333333333
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological Descriptor	5.0
PaDEL	2D	topoDiameter	Topological diameter (maximum atom eccentricity)	Topological Descriptor	9.0
PaDEL	2D	topoShape	Petitjean topological shape index	Topological Descriptor	0.8
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge Descriptor	4.0
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge Descriptor	2.666666666666666
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge Descriptor	2.0763888888888893
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge Descriptor	1.1883333333333337
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge Descriptor	0.6705555555555555
PaDEL	2D	GGI6	Topological charge index of order 6	Topological Charge Descriptor	0.26852607709750576
PaDEL	2D	GGI7	Topological charge index of order 7	Topological Charge Descriptor	0.17449688208616781
PaDEL	2D	GGI8	Topological charge index of order 8	Topological Charge Descriptor	0.045099521289997474
PaDEL	2D	GGI9	Topological charge index of order 9	Topological Charge Descriptor	0.0
PaDEL	2D	GGI10	Topological charge index of order 10	Topological Charge Descriptor	0.0
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge Descriptor	0.2222222222222222
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge Descriptor	0.10256410256410255
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge Descriptor	0.07690329218106998
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge Descriptor	0.05401515151515153
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge Descriptor	0.037253086419753084
PaDEL	2D	JGI6	Mean topological charge index of order 6	Topological Charge Descriptor	0.02065585208442352
PaDEL	2D	JGI7	Mean topological charge index of order 7	Topological Charge Descriptor	0.021812110260770977
PaDEL	2D	JGI8	Mean topological charge index of order 8	Topological Charge Descriptor	0.015033173763332491
PaDEL	2D	JGI9	Mean topological charge index of order 9	Topological Charge Descriptor	0.0
PaDEL	2D	JGI10	Mean topological charge index of order 10	Topological Charge Descriptor	0.0
PaDEL	2D	JGT	Global topological charge index	Topological Charge Descriptor	0.5504589910108263
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix Descriptor	60.47168961172751
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix Descriptor	88.39863159926105
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	120.94337922345503
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	7.11431642490912
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix Descriptor	60.47168961172751
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	0.04124635374617275
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	0.002426256102716044
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	-5.41992735903903
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	108.53764452753104
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	6.384567325148885
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	7.968065013860268
PaDEL	2D	TopoPSA	Topological polar surface area	TPSADescriptor	146.62
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	192.65844588960582
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdj Ma Descriptor	5.08746284125034
PaDEL	2D	MWC2	Molecular walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.48863636973214
PaDEL	2D	MWC3	Molecular walk count of order 3 (ln(1+x)	Walk Count Descriptor	5.351858133476067
PaDEL	2D	MWC4	Molecular walk count of order 4 (ln(1+x)	Walk Count Descriptor	6.244166900663736
PaDEL	2D	MWC5	Molecular walk count of order 5 (ln(1+x)	Walk Count Descriptor	7.1284959456800365
PaDEL	2D	MWC6	Molecular walk count of order 6 (ln(1+x)	Walk Count Descriptor	8.026496938945412
PaDEL	2D	MWC7	Molecular walk count of order 7 (ln(1+x)	Walk Count Descriptor	8.917176635955164
PaDEL	2D	MWC8	Molecular walk count of order 8 (ln(1+x)	Walk Count Descriptor	9.817003309314352
PaDEL	2D	MWC9	Molecular walk count of order 9 (ln(1+x)	Walk Count Descriptor	10.710432058574115
PaDEL	2D	MWC10	Molecular walk count of order 10 (ln(1+x)	Walk Count Descriptor	11.61085947225392
PaDEL	2D	TWC	Total walk count (up to order 10)	Walk Count Descriptor	107.29512576459493
PaDEL	2D	SRW2	Self-returning walk count of order 2 (ln(1+x)	Walk Count Descriptor	3.6109179126442243
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	4.948759890378168
PaDEL	2D	SRW5	Self-returning walk count of order 5 (ln(1+x)	Walk Count Descriptor	2.3978952727983707
PaDEL	2D	SRW6	Self-returning walk count of order 6 (ln(1+x)	Walk Count Descriptor	6.484635235635252
PaDEL	2D	SRW7	Self-returning walk count of order 7 (ln(1+x)	Walk Count Descriptor	4.844187086458591
PaDEL	2D	SRW8	Self-returning walk count of order 8 (ln(1+x)	Walk Count Descriptor	8.106816038947052
PaDEL	2D	SRW9	Self-returning walk count of order 9 (ln(1+x)	Walk Count Descriptor	7.002155954403621
PaDEL	2D	SRW10	Self-returning walk count of order 10 (ln(1+x)	Walk Count Descriptor	9.773208009769208
PaDEL	2D	TSRW	Total self-return walk count (up to order 10) (ln(1+x))	Walk Count Descriptor	10.041247492240613
PaDEL	2D	MW	Molecular weight	PaDEL Weight Descriptor	245.088594516
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight Descriptor	8.1696198172
PaDEL	2D	WTPT-1	Molecular ID	PaDEL Weighted Path Descriptor	33.81792476428106
PaDEL	2D	WTPT-2	Molecular ID / number of atoms	PaDEL Weighted Path Descriptor	1.9892896920165328
PaDEL	2D	WTPT-3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path Descriptor	25.100440454956598
PaDEL	2D	WTPT-4	Sum of path lengths starting from oxygens	PaDEL Weighted Path Descriptor	13.159295829255955
PaDEL	2D	WTPT-5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path Descriptor	11.94114462570063
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers Descriptor	496.0
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers Descriptor	27.0
PaDEL	2D	XLogP	XLogP	XLog PDescriptor	-2.3610000000000007
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index Descriptor	88.0
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	6.0
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	17.0
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	18.0
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	1.0
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	8.0
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	9.0
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	4.0
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	-2.586800000000001
Pybel	2D	MR	molar refractivity	Molecular property descriptor	53.6428
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	244.20467999999997
Pybel	1D	nF	Number of Fluorine Atoms	Constitutional descriptor	0.0
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	11.0
Pybel	1D	tbonds	Number of triple bonds	Constitutional descriptor	0.0
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	143.72

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

Azacytidine

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