DEDUCT | Database of Endocrine Disrupting chemicals and their Toxicity profiles

Tool	Type	Descriptor	Description	Descriptor class	Result
RDKit	3D	Asphericity	Molecular asphericity	Geometrical descriptor	0.465995425815193
RDKit	2D	BalabanJ	Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982).	Topological descriptor	2.69565924101329
RDKit	2D	BertzCT	A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981).	Topological descriptor	585.07447287308
RDKit	2D	Chi0	From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	23.6062372388687
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	20.9965897136049
RDKit	2D	Chi0v	From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	20.9965897136049
RDKit	2D	Chi1	From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	15.5656105677641
RDKit	2D	Chi1n	Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	12.9991139868363
RDKit	2D	Chi1v	From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	12.9991139868363
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	9.04347211536261
RDKit	2D	Chi2v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	9.04347211536261
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	6.09285022808086
RDKit	2D	Chi3v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	6.09285022808086
RDKit	2D	Chi4n	Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991).	Connectivity descriptor	4.18622509043611
RDKit	2D	Chi4v	From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)	Connectivity descriptor	4.18622509043611
RDKit	3D	Eccentricity	Molecular eccentricity	Geometrical descriptor	0.973185639539102
RDKit	2D	EState_VSA1	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	11.9386105759037
RDKit	2D	EState_VSA10	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	9.58907436814364
RDKit	2D	EState_VSA3	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	36.1764790047426
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	38.5249297375561
RDKit	2D	EState_VSA5	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	38.5249297375561
RDKit	2D	EState_VSA6	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	24.2654682738464
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	27.6949487987625
RDKit	2D	EState_VSA9	MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper).	MOE-type descriptor	9.4737259076001
RDKit	2D	ExactMolWt	The molecule's exact molecular weight.	Molecular property descriptor	446.339609952
RDKit	2D	FpDensityMorgan1	Morgan fingerprint density	Topological descriptor	0.625
RDKit	2D	FpDensityMorgan2	Morgan fingerprint density	Topological descriptor	1.03125
RDKit	2D	FpDensityMorgan3	Morgan fingerprint density	Topological descriptor	1.375
RDKit	1D	fr_benzene	Number of benzene rings	Constitutional descriptor	1
RDKit	1D	fr_C_O	Number of carbonyl O	Constitutional descriptor	2
RDKit	1D	fr_C_O_noCOO	Number of carbonyl O, excluding COOH	Constitutional descriptor	2
RDKit	1D	fr_ester	Number of esters	Constitutional descriptor	2
RDKit	1D	fr_ether	Number of ether oxygens	Constitutional descriptor	2
RDKit	1D	fr_unbrch_alkane	Number of unbranched alkanes of at least 4 members	Constitutional descriptor	2
RDKit	1D	FractionCSP3	The fraction of C atoms that are SP3 hybridized.	Constitutional descriptor	0.714285714285714
RDKit	2D	HallKierAlpha	The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991).	Topological descriptor	-1.84
RDKit	1D	HeavyAtomCount	Number of heavy atoms of a molecule.	Constitutional descriptor	32
RDKit	1D	HeavyAtomMolWt	The average molecular weight of the molecule ignoring hydrogens	Constitutional descriptor	400.304
RDKit	3D	InertialShapeFactor	Inertial shape factor	Geometrical descriptor	0.000376256526387023
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	9091539.33546712
RDKit	2D	Kappa1	Hall-Kier Kappa1 value	Topological descriptor	28.1931564986737
RDKit	2D	Kappa2	Hall-Kier Kappa2 value	Topological descriptor	17.6846299631921
RDKit	2D	Kappa3	Hall-Kier Kappa2 value	Topological descriptor	11.1513978291436
RDKit	2D	LabuteASA	Labute's Approximate Surface Area (ASA from MOE)	MOE-type descriptor	196.010264295324
RDKit	2D	MaxAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	12.7936644818279
RDKit	2D	MaxAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.461782719771853
RDKit	2D	MaxEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	12.7936644818279
RDKit	2D	MaxPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.338516129990605
RDKit	2D	MinAbsEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	0.30493626938838
RDKit	2D	MinAbsPartialCharge	Returns molecular charge descriptors	Topological descriptor	0.338516129990605
RDKit	2D	MinEStateIndex	Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)	Topological descriptor	-0.428519840098573
RDKit	2D	MinPartialCharge	Returns molecular charge descriptors	Topological descriptor	-0.461782719771853
RDKit	2D	MolLogP	Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	7.99340000000001
RDKit	2D	MolMR	Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)	Molecular property descriptor	132.087
RDKit	2D	MolWt	The average molecular weight of the molecule	Molecular property descriptor	446.672000000001
RDKit	1D	NOCount	Number of Nitrogens and Oxygens	Constitutional descriptor	4
RDKit	3D	NPR1	Normalized principal moments ratio 1	Geometrical descriptor	0.230021109889654
RDKit	3D	NPR2	Normalized principal moments ratio 2	Geometrical descriptor	0.927417725123124
RDKit	1D	NumAromaticCarbocycles	The number of aromatic carbocycles 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	4
RDKit	1D	NumHeteroatoms	Number of Heteroatoms	Constitutional descriptor	4
RDKit	1D	NumRotatableBonds	Number of Rotatable Bonds	Constitutional descriptor	18
RDKit	1D	NumValenceElectrons	The number of valence electrons the molecule has	Constitutional descriptor	182
RDKit	3D	PBF	Plane of Best Fit	Geometrical descriptor	1.40299030862489
RDKit	2D	PEOE_VSA1	MOE Charge VSA Descriptor 1	MOE-type descriptor	9.4737259076001
RDKit	2D	PEOE_VSA14	MOE Charge VSA Descriptor 14	MOE-type descriptor	11.9386105759037
RDKit	2D	PEOE_VSA3	MOE Charge VSA Descriptor 3	MOE-type descriptor	9.58907436814364
RDKit	2D	PEOE_VSA6	MOE Charge VSA Descriptor 6	MOE-type descriptor	91.1942559190938
RDKit	2D	PEOE_VSA7	MOE Charge VSA Descriptor 7	MOE-type descriptor	49.6518327209501
RDKit	2D	PEOE_VSA9	MOE Charge VSA Descriptor 9	MOE-type descriptor	24.3406669124198
RDKit	3D	PMI1	First Principal moment of Inertia	Geometrical descriptor	2464.8548532263
RDKit	3D	PMI2	Second Principal moment of Inertia	Geometrical descriptor	9938.00126359902
RDKit	3D	PMI3	Third Principal moment of Inertia	Geometrical descriptor	10715.7767146187
RDKit	2D	qed	Quantitative estimation of drug-likeness	Topological descriptor	0.169270140532053
RDKit	3D	RadiusOfGyration	Radius of gyration	Geometrical descriptor	5.08711682608842
RDKit	1D	RingCount	The number of rings for a molecule	Constitutional descriptor	1
RDKit	2D	SlogP_VSA2	MOE logP VSA Descriptor 2	MOE-type descriptor	25.1523745049295
RDKit	2D	SlogP_VSA3	MOE logP VSA Descriptor 3	MOE-type descriptor	9.4737259076001
RDKit	2D	SlogP_VSA4	MOE logP VSA Descriptor 4	MOE-type descriptor	11.8358120923228
RDKit	2D	SlogP_VSA5	MOE logP VSA Descriptor 5	MOE-type descriptor	125.460785625412
RDKit	2D	SlogP_VSA6	MOE logP VSA Descriptor 6	MOE-type descriptor	24.2654682738464
RDKit	2D	SMR_VSA1	MOE MR VSA Descriptor 1	MOE-type descriptor	19.0628002757437
RDKit	2D	SMR_VSA10	MOE MR VSA Descriptor 10	MOE-type descriptor	11.9386105759037
RDKit	2D	SMR_VSA4	MOE MR VSA Descriptor 4	MOE-type descriptor	11.8358120923228
RDKit	2D	SMR_VSA5	MOE MR VSA Descriptor 5	MOE-type descriptor	104.744808273875
RDKit	2D	SMR_VSA6	MOE MR VSA Descriptor 6	MOE-type descriptor	13.2137639290258
RDKit	2D	SMR_VSA7	MOE MR VSA Descriptor 7	MOE-type descriptor	35.3923712572404
RDKit	3D	SpherocityIndex	Molecular spherocity Index	Geometrical descriptor	0.236895368704951
RDKit	2D	TPSA	Topological polar surface area	Molecular property descriptor	52.6
RDKit	2D	VSA_EState1	VSA EState Descriptor 1	MOE-type descriptor	11.2944390127361
RDKit	2D	VSA_EState2	VSA EState Descriptor 2	MOE-type descriptor	25.5873289636558
RDKit	2D	VSA_EState4	VSA EState Descriptor 4	MOE-type descriptor	0.60987253877676
RDKit	2D	VSA_EState5	VSA EState Descriptor 5	MOE-type descriptor	-0.0930830762068955
RDKit	2D	VSA_EState6	VSA EState Descriptor 6	MOE-type descriptor	6.85792421483439
RDKit	2D	VSA_EState7	VSA EState Descriptor 7	MOE-type descriptor	13.5405150429931
RDKit	2D	VSA_EState8	VSA EState Descriptor 8	MOE-type descriptor	9.53633663654409
PaDEL	2D	ALogP	Ghose-Crippen LogKow	ALOGPDescriptor	-1.847600000000002
PaDEL	2D	ALogp2	Square of ALogP	ALOGPDescriptor	3.413625760000007
PaDEL	2D	AMR	Molar refractivity	ALOGPDescriptor	92.30819999999999
PaDEL	2D	apol	Sum of the atomic polarizabilities (including implicit hydrogens)	APol Descriptor	83.16047799999991
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	78
PaDEL	2D	nHeavyAtom	Number of heavy atoms (i.e. not hydrogen)	Atom Count Descriptor	32
PaDEL	2D	nH	Number of hydrogen atoms	Atom Count Descriptor	46
PaDEL	2D	nC	Number of carbon atoms	Atom Count Descriptor	28
PaDEL	2D	nO	Number of oxygen atoms	Atom Count Descriptor	4
PaDEL	2D	nF	Number of fluorine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nCl	Number of chlorine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nBr	Number of bromine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nI	Number of iodine atoms	Atom Count Descriptor	0.0
PaDEL	2D	nX	Number of halogen atoms (F, Cl, Br, I, At, Uus)	Atom Count Descriptor	0.0
PaDEL	2D	ATS0m	Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	5110.0063360000195
PaDEL	2D	ATS1m	Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	5460.777127999997
PaDEL	2D	ATS2m	Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	7028.122062000002
PaDEL	2D	ATS3m	Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	7875.2953300000145
PaDEL	2D	ATS4m	Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	8487.392419999971
PaDEL	2D	ATS5m	Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	8716.31436399998
PaDEL	2D	ATS6m	Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	7930.54497800002
PaDEL	2D	ATS7m	Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	8171.583147000011
PaDEL	2D	ATS8m	Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	8059.661714000014
PaDEL	2D	ATS0v	Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	14153.888600661485
PaDEL	2D	ATS1v	Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	18105.700810981372
PaDEL	2D	ATS2v	Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	25040.353573470027
PaDEL	2D	ATS3v	Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	28335.008401754247
PaDEL	2D	ATS4v	Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	29022.441737644043
PaDEL	2D	ATS5v	Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	29199.714174538003
PaDEL	2D	ATS6v	Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	29676.759681441727
PaDEL	2D	ATS7v	Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	30815.748807491487
PaDEL	2D	ATS8v	Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	30870.375093930634
PaDEL	2D	ATS0e	Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	573.5906559999997
PaDEL	2D	ATS1e	Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	583.6677920000003
PaDEL	2D	ATS2e	Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1080.8622479999997
PaDEL	2D	ATS3e	Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1459.6784560000012
PaDEL	2D	ATS4e	Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1580.5436480000012
PaDEL	2D	ATS5e	Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1562.3380000000006
PaDEL	2D	ATS6e	Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1576.2671600000012
PaDEL	2D	ATS7e	Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1542.7815000000003
PaDEL	2D	ATS8e	Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1603.2239600000005
PaDEL	2D	ATS0p	Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	101.11420962305374
PaDEL	2D	ATS1p	Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	131.77047825999986
PaDEL	2D	ATS2p	Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	193.54491165007454
PaDEL	2D	ATS3p	Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	225.24182287628
PaDEL	2D	ATS4p	Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	224.93361891482706
PaDEL	2D	ATS5p	Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	225.68116617348784
PaDEL	2D	ATS6p	Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	233.72031802173288
PaDEL	2D	ATS7p	Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	241.6884072921488
PaDEL	2D	ATS8p	Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	244.6834991509409
PaDEL	2D	ATS0i	Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	12798.259106845455
PaDEL	2D	ATS1i	Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	11260.350423623391
PaDEL	2D	ATS2i	Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	22586.948005816215
PaDEL	2D	ATS3i	Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	32365.109518753245
PaDEL	2D	ATS4i	Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	34647.24656834891
PaDEL	2D	ATS5i	Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	33671.345025226095
PaDEL	2D	ATS6i	Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	34489.11092102612
PaDEL	2D	ATS7i	Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	33124.32486389065
PaDEL	2D	ATS8i	Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	34783.11681942043
PaDEL	2D	ATS0s	Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	246.66666666666663
PaDEL	2D	ATS1s	Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	191.16666666666666
PaDEL	2D	ATS2s	Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	336.7222222222223
PaDEL	2D	ATS3s	Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	406.3888888888888
PaDEL	2D	ATS4s	Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	498.61111111111103
PaDEL	2D	ATS5s	Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	570.3611111111113
PaDEL	2D	ATS6s	Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	481.61111111111103
PaDEL	2D	ATS7s	Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	503.25000000000017
PaDEL	2D	ATS8s	Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	514.0000000000002
PaDEL	2D	AATS0m	Average Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	65.51290174358999
PaDEL	2D	AATS1m	Average Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	70.00996317948714
PaDEL	2D	AATS2m	Average Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	48.13782234246577
PaDEL	2D	AATS3m	Average Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	39.1805737810946
PaDEL	2D	AATS4m	Average Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	40.034869905660244
PaDEL	2D	AATS5m	Average Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	42.10779885990328
PaDEL	2D	AATS6m	Average Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	37.408231028301984
PaDEL	2D	AATS7m	Average Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	39.476247086956576
PaDEL	2D	AATS8m	Average Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	37.31324867592599
PaDEL	2D	AATS0v	Average Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	181.46011026489083
PaDEL	2D	AATS1v	Average Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	232.12436937155604
PaDEL	2D	AATS2v	Average Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	171.50927105116457
PaDEL	2D	AATS3v	Average Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	140.97019105350373
PaDEL	2D	AATS4v	Average Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	136.89831008322662
PaDEL	2D	AATS5v	Average Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	141.06142113303383
PaDEL	2D	AATS6v	Average Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	139.9847154784987
PaDEL	2D	AATS7v	Average Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	148.86835172701203
PaDEL	2D	AATS8v	Average Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	142.91840321264183
PaDEL	2D	AATS0e	Average Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.353726358974356
PaDEL	2D	AATS1e	Average Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.482920410256414
PaDEL	2D	AATS2e	Average Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.403166082191778
PaDEL	2D	AATS3e	Average Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.262081870646773
PaDEL	2D	AATS4e	Average Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.455394566037741
PaDEL	2D	AATS5e	Average Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.547526570048312
PaDEL	2D	AATS6e	Average Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.435222452830194
PaDEL	2D	AATS7e	Average Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.4530507246376825
PaDEL	2D	AATS8e	Average Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	7.422333148148151
PaDEL	2D	AATS0p	Average Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	1.2963360208083812
PaDEL	2D	AATS1p	Average Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.6893651058974342
PaDEL	2D	AATS2p	Average Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.325650079795031
PaDEL	2D	AATS3p	Average Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.1206060839615921
PaDEL	2D	AATS4p	Average Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	1.0610076363906937
PaDEL	2D	AATS5p	Average Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	1.090247179582067
PaDEL	2D	AATS6p	Average Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	1.1024543302911929
PaDEL	2D	AATS7p	Average Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.167576846821975
PaDEL	2D	AATS8p	Average Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.1327939775506524
PaDEL	2D	AATS0i	Average Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	164.08024495955712
PaDEL	2D	AATS1i	Average Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	144.36346696953066
PaDEL	2D	AATS2i	Average Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	154.70512332750832
PaDEL	2D	AATS3i	Average Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	161.02044536693157
PaDEL	2D	AATS4i	Average Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	163.43040834126845
PaDEL	2D	AATS5i	Average Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	162.66350253732412
PaDEL	2D	AATS6i	Average Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	162.6844854765383
PaDEL	2D	AATS7i	Average Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	160.02089306227367
PaDEL	2D	AATS8i	Average Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	161.03294823805754
PaDEL	2D	AATS0s	Average Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	3.162393162393162
PaDEL	2D	AATS1s	Average Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	2.4508547008547006
PaDEL	2D	AATS2s	Average Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	2.306316590563166
PaDEL	2D	AATS3s	Average Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	2.021835268103924
PaDEL	2D	AATS4s	Average Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	2.351939203354297
PaDEL	2D	AATS5s	Average Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	2.7553676865271077
PaDEL	2D	AATS6s	Average Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	2.2717505241090143
PaDEL	2D	AATS7s	Average Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	2.431159420289856
PaDEL	2D	AATS8s	Average Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	2.3796296296296306
PaDEL	2D	ATSC0c	Centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.6044938708682043
PaDEL	2D	ATSC1c	Centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.29792828298120033
PaDEL	2D	ATSC2c	Centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.02401519371798566
PaDEL	2D	ATSC3c	Centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.041170566802768295
PaDEL	2D	ATSC4c	Centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.32733556408067366
PaDEL	2D	ATSC5c	Centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.3935898524419337
PaDEL	2D	ATSC6c	Centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.09011665244164364
PaDEL	2D	ATSC7c	Centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-0.080808432381743
PaDEL	2D	ATSC8c	Centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.027685418374243848
PaDEL	2D	ATSC0m	Centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	2552.110495179489
PaDEL	2D	ATSC1m	Centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	50.12466071795281
PaDEL	2D	ATSC2m	Centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-144.7639208744211
PaDEL	2D	ATSC3m	Centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	943.2859598067076
PaDEL	2D	ATSC4m	Centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	747.9501391531904
PaDEL	2D	ATSC5m	Centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	401.2217077159791
PaDEL	2D	ATSC6m	Centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-15.259766846808677
PaDEL	2D	ATSC7m	Centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-590.9030563609424
PaDEL	2D	ATSC8m	Centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-511.58544065088387
PaDEL	2D	ATSC0v	Centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	3963.8032811183125
PaDEL	2D	ATSC1v	Centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-107.40404458866767
PaDEL	2D	ATSC2v	Centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-650.8150033274786
PaDEL	2D	ATSC3v	Centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	552.6485240633061
PaDEL	2D	ATSC4v	Centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	767.7699106669202
PaDEL	2D	ATSC5v	Centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	168.4406793276073
PaDEL	2D	ATSC6v	Centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	601.9302491611239
PaDEL	2D	ATSC7v	Centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-467.1748331151365
PaDEL	2D	ATSC8v	Centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-383.8153231977427
PaDEL	2D	ATSC0e	Centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	4.236018871794868
PaDEL	2D	ATSC1e	Centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.08036964102561647
PaDEL	2D	ATSC2e	Centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.6414881630506024
PaDEL	2D	ATSC3e	Centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.8732516765286132
PaDEL	2D	ATSC4e	Centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.3501624720579124
PaDEL	2D	ATSC5e	Centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	2.6671474556212176
PaDEL	2D	ATSC6e	Centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.3845581643656035
PaDEL	2D	ATSC7e	Centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.4245722366864504
PaDEL	2D	ATSC8e	Centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-1.3398953372781586
PaDEL	2D	ATSC0p	Centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	17.74386741704776
PaDEL	2D	ATSC1p	Centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-1.104352438358948
PaDEL	2D	ATSC2p	Centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-3.006771830084051
PaDEL	2D	ATSC3p	Centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-1.0788642477103811
PaDEL	2D	ATSC4p	Centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.9854771110086661
PaDEL	2D	ATSC5p	Centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.6489543565777841
PaDEL	2D	ATSC6p	Centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	3.8287372709943592
PaDEL	2D	ATSC7p	Centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.894553234523513
PaDEL	2D	ATSC8p	Centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.6883848705124964
PaDEL	2D	ATSC0i	Centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	98.25718725206335
PaDEL	2D	ATSC1i	Centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-7.072378116142303
PaDEL	2D	ATSC2i	Centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-15.68771281043442
PaDEL	2D	ATSC3i	Centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-11.824099186540074
PaDEL	2D	ATSC4i	Centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.7663416094566986
PaDEL	2D	ATSC5i	Centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	4.608287595011253
PaDEL	2D	ATSC6i	Centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	22.140912277821666
PaDEL	2D	ATSC7i	Centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-3.3808446133187355
PaDEL	2D	ATSC8i	Centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-2.5226143291939125
PaDEL	2D	ATSC0s	Centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	81.99430199430188
PaDEL	2D	ATSC1s	Centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.34045584045584154
PaDEL	2D	ATSC2s	Centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	24.527759514938996
PaDEL	2D	ATSC3s	Centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	21.420666228358492
PaDEL	2D	ATSC4s	Centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	6.581013952808836
PaDEL	2D	ATSC5s	Centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	49.85486522024967
PaDEL	2D	ATSC6s	Centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-26.401892030097336
PaDEL	2D	ATSC7s	Centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-29.364507999123575
PaDEL	2D	ATSC8s	Centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-33.03265395573107
PaDEL	2D	AATSC0c	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by charges	Autocorrelation Descriptor	0.007749921421387234
PaDEL	2D	AATSC1c	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.0038195933715538502
PaDEL	2D	AATSC2c	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	1.6448762820538124E-4
PaDEL	2D	AATSC3c	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	2.048286905610363E-4
PaDEL	2D	AATSC4c	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.0015440356796258192
PaDEL	2D	AATSC5c	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.0019014002533426747
PaDEL	2D	AATSC6c	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-4.250785492530361E-4
PaDEL	2D	AATSC7c	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-3.903789003948937E-4
PaDEL	2D	AATSC8c	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.281732332140919E-4
PaDEL	2D	AATSC0m	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by mass	Autocorrelation Descriptor	32.719365322813964
PaDEL	2D	AATSC1m	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.6426238553583693
PaDEL	2D	AATSC2m	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-0.9915337046193227
PaDEL	2D	AATSC3m	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	4.692964974162725
PaDEL	2D	AATSC4m	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	3.528066694118823
PaDEL	2D	AATSC5m	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	1.9382691194008652
PaDEL	2D	AATSC6m	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-0.07198003229626734
PaDEL	2D	AATSC7m	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-2.8546041370093835
PaDEL	2D	AATSC8m	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-2.368451114124462
PaDEL	2D	AATSC0v	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by van der Waals volumes	Autocorrelation Descriptor	50.817990783568106
PaDEL	2D	AATSC1v	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1.3769749306239445
PaDEL	2D	AATSC2v	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-4.457637009092319
PaDEL	2D	AATSC3v	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	2.749495144593563
PaDEL	2D	AATSC4v	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	3.621556182391133
PaDEL	2D	AATSC5v	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.8137230885391658
PaDEL	2D	AATSC6v	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	2.8392936281185093
PaDEL	2D	AATSC7v	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-2.2568832517639446
PaDEL	2D	AATSC8v	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-1.7769227925821423
PaDEL	2D	AATSC0e	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.05430793425378036
PaDEL	2D	AATSC1e	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.0010303800131489292
PaDEL	2D	AATSC2e	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.011243069609935633
PaDEL	2D	AATSC3e	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.004344535704122454
PaDEL	2D	AATSC4e	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0016517097738580773
PaDEL	2D	AATSC5e	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.012884770317010713
PaDEL	2D	AATSC6e	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.0065309347375736015
PaDEL	2D	AATSC7e	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.006881991481577055
PaDEL	2D	AATSC8e	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.006203219154065549
PaDEL	2D	AATSC0p	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by polarizabilities	Autocorrelation Descriptor	0.2274854797057405
PaDEL	2D	AATSC1p	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.014158364594345487
PaDEL	2D	AATSC2p	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.020594327603315418
PaDEL	2D	AATSC3p	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.005367483819454633
PaDEL	2D	AATSC4p	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.004648476938720123
PaDEL	2D	AATSC5p	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.0031350452008588603
PaDEL	2D	AATSC6p	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.018060081466954526
PaDEL	2D	AATSC7p	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.004321513210258517
PaDEL	2D	AATSC8p	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.0031869669931134095
PaDEL	2D	AATSC0i	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by first ionization potential	Autocorrelation Descriptor	1.259707528872607
PaDEL	2D	AATSC1i	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.09067151430951671
PaDEL	2D	AATSC2i	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.1074500877427015
PaDEL	2D	AATSC3i	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.05882636411213967
PaDEL	2D	AATSC4i	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.0036148189125315973
PaDEL	2D	AATSC5i	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.022262258913097844
PaDEL	2D	AATSC6i	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.10443826546142296
PaDEL	2D	AATSC7i	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.01633258267303737
PaDEL	2D	AATSC8i	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.01167877004256441
PaDEL	2D	AATSC0s	Average centered Broto-Moreau autocorrelation - lag 0 / weighted by I-state	Autocorrelation Descriptor	1.0512089999269472
PaDEL	2D	AATSC1s	Average centered Broto-Moreau autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.0043648184673825835
PaDEL	2D	AATSC2s	Average centered Broto-Moreau autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.16799835284204792
PaDEL	2D	AATSC3s	Average centered Broto-Moreau autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.1065704787480522
PaDEL	2D	AATSC4s	Average centered Broto-Moreau autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	0.031042518645324698
PaDEL	2D	AATSC5s	Average centered Broto-Moreau autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.24084475951811435
PaDEL	2D	AATSC6s	Average centered Broto-Moreau autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.12453722655706291
PaDEL	2D	AATSC7s	Average centered Broto-Moreau autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-0.14185752656581438
PaDEL	2D	AATSC8s	Average centered Broto-Moreau autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.15292895349875496
PaDEL	2D	MATS1c	Moran autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	-0.4928557547710134
PaDEL	2D	MATS2c	Moran autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.02122442528919706
PaDEL	2D	MATS3c	Moran autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.02642977643563927
PaDEL	2D	MATS4c	Moran autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	-0.19923243032694352
PaDEL	2D	MATS5c	Moran autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	0.24534445576382688
PaDEL	2D	MATS6c	Moran autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	-0.054849401192631334
PaDEL	2D	MATS7c	Moran autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	-0.05037198174907637
PaDEL	2D	MATS8c	Moran autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	0.016538649393318484
PaDEL	2D	MATS1m	Moran autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	0.01964047434961375
PaDEL	2D	MATS2m	Moran autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	-0.030304185146524346
PaDEL	2D	MATS3m	Moran autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.14343080704229
PaDEL	2D	MATS4m	Moran autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.10782809077469595
PaDEL	2D	MATS5m	Moran autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	0.059239202847537635
PaDEL	2D	MATS6m	Moran autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	-0.002199921410030482
PaDEL	2D	MATS7m	Moran autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	-0.08724509503303161
PaDEL	2D	MATS8m	Moran autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	-0.07238682935188329
PaDEL	2D	MATS1v	Moran autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.027096209617740074
PaDEL	2D	MATS2v	Moran autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.0877176948627746
PaDEL	2D	MATS3v	Moran autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.05410475900756404
PaDEL	2D	MATS4v	Moran autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.07126523749857021
PaDEL	2D	MATS5v	Moran autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.016012500218766646
PaDEL	2D	MATS6v	Moran autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.05587181988778252
PaDEL	2D	MATS7v	Moran autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.04441110750277249
PaDEL	2D	MATS8v	Moran autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	-0.03496641179990742
PaDEL	2D	MATS1e	Moran autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.018972918548769965
PaDEL	2D	MATS2e	Moran autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.2070244387753159
PaDEL	2D	MATS3e	Moran autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.07999817639574519
PaDEL	2D	MATS4e	Moran autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.030413783852275736
PaDEL	2D	MATS5e	Moran autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.2372539205192436
PaDEL	2D	MATS6e	Moran autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.12025746932399634
PaDEL	2D	MATS7e	Moran autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.1267216581911878
PaDEL	2D	MATS8e	Moran autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	-0.11422307328203603
PaDEL	2D	MATS1p	Moran autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	-0.062238542049627824
PaDEL	2D	MATS2p	Moran autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	-0.09053029507621681
PaDEL	2D	MATS3p	Moran autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	-0.02359484142195642
PaDEL	2D	MATS4p	Moran autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.02043416988518595
PaDEL	2D	MATS5p	Moran autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.013781298063129735
PaDEL	2D	MATS6p	Moran autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.07939004058771487
PaDEL	2D	MATS7p	Moran autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	-0.01899687494713301
PaDEL	2D	MATS8p	Moran autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	-0.014009540289058667
PaDEL	2D	MATS1i	Moran autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	-0.07197822687514177
PaDEL	2D	MATS2i	Moran autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	-0.08529764669967915
PaDEL	2D	MATS3i	Moran autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	-0.04669843020211775
PaDEL	2D	MATS4i	Moran autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.002869569983253756
PaDEL	2D	MATS5i	Moran autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.017672561608821826
PaDEL	2D	MATS6i	Moran autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.08290675658253108
PaDEL	2D	MATS7i	Moran autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	-0.012965376723321204
PaDEL	2D	MATS8i	Moran autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	-0.009271017101101627
PaDEL	2D	MATS1s	Moran autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.0041521890201529025
PaDEL	2D	MATS2s	Moran autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.15981441640408597
PaDEL	2D	MATS3s	Moran autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.10137896341779629
PaDEL	2D	MATS4s	Moran autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	0.029530301440990298
PaDEL	2D	MATS5s	Moran autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	0.22911215518022737
PaDEL	2D	MATS6s	Moran autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	-0.11847047215702826
PaDEL	2D	MATS7s	Moran autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	-0.13494702440301848
PaDEL	2D	MATS8s	Moran autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	-0.14547911358196383
PaDEL	2D	GATS1c	Geary autocorrelation - lag 1 / weighted by charges	Autocorrelation Descriptor	1.553676340560128
PaDEL	2D	GATS2c	Geary autocorrelation - lag 2 / weighted by charges	Autocorrelation Descriptor	0.9511253149120661
PaDEL	2D	GATS3c	Geary autocorrelation - lag 3 / weighted by charges	Autocorrelation Descriptor	0.9417183600015413
PaDEL	2D	GATS4c	Geary autocorrelation - lag 4 / weighted by charges	Autocorrelation Descriptor	1.6301692435663604
PaDEL	2D	GATS5c	Geary autocorrelation - lag 5 / weighted by charges	Autocorrelation Descriptor	1.3390970865605745
PaDEL	2D	GATS6c	Geary autocorrelation - lag 6 / weighted by charges	Autocorrelation Descriptor	1.475030789261208
PaDEL	2D	GATS7c	Geary autocorrelation - lag 7 / weighted by charges	Autocorrelation Descriptor	1.4357681950935064
PaDEL	2D	GATS8c	Geary autocorrelation - lag 8 / weighted by charges	Autocorrelation Descriptor	1.3006598674782743
PaDEL	2D	GATS1m	Geary autocorrelation - lag 1 / weighted by mass	Autocorrelation Descriptor	1.0955324994991715
PaDEL	2D	GATS2m	Geary autocorrelation - lag 2 / weighted by mass	Autocorrelation Descriptor	1.0784614718112333
PaDEL	2D	GATS3m	Geary autocorrelation - lag 3 / weighted by mass	Autocorrelation Descriptor	0.8318665884627641
PaDEL	2D	GATS4m	Geary autocorrelation - lag 4 / weighted by mass	Autocorrelation Descriptor	0.9481914209938465
PaDEL	2D	GATS5m	Geary autocorrelation - lag 5 / weighted by mass	Autocorrelation Descriptor	1.032187395630916
PaDEL	2D	GATS6m	Geary autocorrelation - lag 6 / weighted by mass	Autocorrelation Descriptor	1.0523158515911923
PaDEL	2D	GATS7m	Geary autocorrelation - lag 7 / weighted by mass	Autocorrelation Descriptor	1.150854002501304
PaDEL	2D	GATS8m	Geary autocorrelation - lag 8 / weighted by mass	Autocorrelation Descriptor	1.1198123800234685
PaDEL	2D	GATS1v	Geary autocorrelation - lag 1 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.3152942993225574
PaDEL	2D	GATS2v	Geary autocorrelation - lag 2 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.2041606117538493
PaDEL	2D	GATS3v	Geary autocorrelation - lag 3 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9669467672627665
PaDEL	2D	GATS4v	Geary autocorrelation - lag 4 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.89409800718488
PaDEL	2D	GATS5v	Geary autocorrelation - lag 5 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9560810769751211
PaDEL	2D	GATS6v	Geary autocorrelation - lag 6 / weighted by van der Waals volumes	Autocorrelation Descriptor	0.9250394834891311
PaDEL	2D	GATS7v	Geary autocorrelation - lag 7 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0663140359722223
PaDEL	2D	GATS8v	Geary autocorrelation - lag 8 / weighted by van der Waals volumes	Autocorrelation Descriptor	1.0421309385510924
PaDEL	2D	GATS1e	Geary autocorrelation - lag 1 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7035277124258728
PaDEL	2D	GATS2e	Geary autocorrelation - lag 2 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7039407305365958
PaDEL	2D	GATS3e	Geary autocorrelation - lag 3 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	0.7161443062066714
PaDEL	2D	GATS4e	Geary autocorrelation - lag 4 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.489165916264071
PaDEL	2D	GATS5e	Geary autocorrelation - lag 5 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.4111436815123692
PaDEL	2D	GATS6e	Geary autocorrelation - lag 6 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.498545477876639
PaDEL	2D	GATS7e	Geary autocorrelation - lag 7 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.4481975688849413
PaDEL	2D	GATS8e	Geary autocorrelation - lag 8 / weighted by Sanderson electronegativities	Autocorrelation Descriptor	1.3898518196502836
PaDEL	2D	GATS1p	Geary autocorrelation - lag 1 / weighted by polarizabilities	Autocorrelation Descriptor	1.413574954127467
PaDEL	2D	GATS2p	Geary autocorrelation - lag 2 / weighted by polarizabilities	Autocorrelation Descriptor	1.23490411547039
PaDEL	2D	GATS3p	Geary autocorrelation - lag 3 / weighted by polarizabilities	Autocorrelation Descriptor	1.0485786572993008
PaDEL	2D	GATS4p	Geary autocorrelation - lag 4 / weighted by polarizabilities	Autocorrelation Descriptor	0.94523117625809
PaDEL	2D	GATS5p	Geary autocorrelation - lag 5 / weighted by polarizabilities	Autocorrelation Descriptor	0.9632591265966693
PaDEL	2D	GATS6p	Geary autocorrelation - lag 6 / weighted by polarizabilities	Autocorrelation Descriptor	0.9052659927298449
PaDEL	2D	GATS7p	Geary autocorrelation - lag 7 / weighted by polarizabilities	Autocorrelation Descriptor	1.0533405546119088
PaDEL	2D	GATS8p	Geary autocorrelation - lag 8 / weighted by polarizabilities	Autocorrelation Descriptor	1.0296708362531806
PaDEL	2D	GATS1i	Geary autocorrelation - lag 1 / weighted by first ionization potential	Autocorrelation Descriptor	1.4308378397452612
PaDEL	2D	GATS2i	Geary autocorrelation - lag 2 / weighted by first ionization potential	Autocorrelation Descriptor	1.2339244136073027
PaDEL	2D	GATS3i	Geary autocorrelation - lag 3 / weighted by first ionization potential	Autocorrelation Descriptor	1.0682327422602262
PaDEL	2D	GATS4i	Geary autocorrelation - lag 4 / weighted by first ionization potential	Autocorrelation Descriptor	0.9730793405755317
PaDEL	2D	GATS5i	Geary autocorrelation - lag 5 / weighted by first ionization potential	Autocorrelation Descriptor	0.9748428678693075
PaDEL	2D	GATS6i	Geary autocorrelation - lag 6 / weighted by first ionization potential	Autocorrelation Descriptor	0.9110969182113476
PaDEL	2D	GATS7i	Geary autocorrelation - lag 7 / weighted by first ionization potential	Autocorrelation Descriptor	1.0572820013501836
PaDEL	2D	GATS8i	Geary autocorrelation - lag 8 / weighted by first ionization potential	Autocorrelation Descriptor	1.033062789012825
PaDEL	2D	GATS1s	Geary autocorrelation - lag 1 / weighted by I-state	Autocorrelation Descriptor	0.5792390548992364
PaDEL	2D	GATS2s	Geary autocorrelation - lag 2 / weighted by I-state	Autocorrelation Descriptor	0.49223591582815396
PaDEL	2D	GATS3s	Geary autocorrelation - lag 3 / weighted by I-state	Autocorrelation Descriptor	0.5625972379243475
PaDEL	2D	GATS4s	Geary autocorrelation - lag 4 / weighted by I-state	Autocorrelation Descriptor	1.2412914497751342
PaDEL	2D	GATS5s	Geary autocorrelation - lag 5 / weighted by I-state	Autocorrelation Descriptor	1.2301923135027364
PaDEL	2D	GATS6s	Geary autocorrelation - lag 6 / weighted by I-state	Autocorrelation Descriptor	1.4909524679743558
PaDEL	2D	GATS7s	Geary autocorrelation - lag 7 / weighted by I-state	Autocorrelation Descriptor	1.644415027545299
PaDEL	2D	GATS8s	Geary autocorrelation - lag 8 / weighted by I-state	Autocorrelation Descriptor	1.6048819830515046
PaDEL	2D	SpAbs_DzZ	Graph energy from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	408.340522561165
PaDEL	2D	SpMax_DzZ	Leading eigenvalue from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	204.6702612805824
PaDEL	2D	SpDiam_DzZ	Spectral diameter from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	297.52056132172004
PaDEL	2D	SpAD_DzZ	Spectral absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	409.2780225611648
PaDEL	2D	SpMAD_DzZ	Spectral mean absolute deviation from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	12.7899382050364
PaDEL	2D	EE_DzZ	Estrada-like index from Barysz matrix / weighted by atomic number (ln(1+x))	Barysz Matrix Descriptor	204.6702612805824
PaDEL	2D	SM1_DzZ	Spectral moment of order 1 from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	0.999999999999801
PaDEL	2D	VE1_DzZ	Coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	8.326672684688674E-17
PaDEL	2D	VE2_DzZ	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	2.6020852139652106E-18
PaDEL	2D	VE3_DzZ	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	-118.47834445481243
PaDEL	2D	VR1_DzZ	Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	549.8819219896804
PaDEL	2D	VR2_DzZ	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	17.183810062177514
PaDEL	2D	VR3_DzZ	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by atomic number	Barysz Matrix Descriptor	20.191051417236515
PaDEL	2D	SpAbs_Dzm	Graph energy from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	408.42834633034886
PaDEL	2D	SpMax_Dzm	Leading eigenvalue from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	204.71270432337178
PaDEL	2D	SpDiam_Dzm	Spectral diameter from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	297.5917449042887
PaDEL	2D	SpAD_Dzm	Spectral absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	409.36309225196885
PaDEL	2D	SpMAD_Dzm	Spectral mean absolute deviation from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	12.792596632874027
PaDEL	2D	EE_Dzm	Estrada-like index from Barysz matrix / weighted by mass (ln(1+x))	Barysz Matrix Descriptor	204.71270432337178
PaDEL	2D	SM1_Dzm	Spectral moment of order 1 from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	0.9970623163946755
PaDEL	2D	VE1_Dzm	Coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	3.608224830031759E-16
PaDEL	2D	VE2_Dzm	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	1.1275702593849246E-17
PaDEL	2D	VE3_Dzm	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	-113.78606583467348
PaDEL	2D	VR1_Dzm	Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	550.0156567412287
PaDEL	2D	VR2_Dzm	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	17.187989273163396
PaDEL	2D	VR3_Dzm	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by mass	Barysz Matrix Descriptor	20.191829582795453
PaDEL	2D	SpAbs_Dzv	Graph energy from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	486.2628663574495
PaDEL	2D	SpMax_Dzv	Leading eigenvalue from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	242.33344422260842
PaDEL	2D	SpDiam_Dzv	Spectral diameter from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	360.8610924428249
PaDEL	2D	SpAD_Dzv	Spectral absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	484.9661343037603
PaDEL	2D	SpMAD_Dzv	Spectral mean absolute deviation from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	15.15519169699251
PaDEL	2D	EE_Dzv	Estrada-like index from Barysz matrix / weighted by van der Waals volumes (ln(1+x))	Barysz Matrix Descriptor	242.33344422260842
PaDEL	2D	SM1_Dzv	Spectral moment of order 1 from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-1.5959779122326836
PaDEL	2D	VE1_Dzv	Coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	1.304512053934559E-15
PaDEL	2D	VE2_Dzv	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	4.0766001685454967E-17
PaDEL	2D	VE3_Dzv	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	-109.6734314530782
PaDEL	2D	VR1_Dzv	Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	671.4124109853364
PaDEL	2D	VR2_Dzv	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	20.98163784329176
PaDEL	2D	VR3_Dzv	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by van der Waals volumes	Barysz Matrix Descriptor	20.830027422745395
PaDEL	2D	SpAbs_Dze	Graph energy from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	408.52051888230176
PaDEL	2D	SpMax_Dze	Leading eigenvalue from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	204.75724904158852
PaDEL	2D	SpDiam_Dze	Spectral diameter from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	297.6664539668368
PaDEL	2D	SpAD_Dze	Spectral absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	409.45237438312233
PaDEL	2D	SpMAD_Dze	Spectral mean absolute deviation from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	12.795386699472573
PaDEL	2D	EE_Dze	Estrada-like index from Barysz matrix / weighted by Sanderson electronegativities (ln(1+x))	Barysz Matrix Descriptor	204.75724904158852
PaDEL	2D	SM1_Dze	Spectral moment of order 1 from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	0.9939792008753159
PaDEL	2D	VE1_Dze	Coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	4.163336342344337E-16
PaDEL	2D	VE2_Dze	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	1.3010426069826053E-17
PaDEL	2D	VE3_Dze	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	-113.32814313502331
PaDEL	2D	VR1_Dze	Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	550.1560245453497
PaDEL	2D	VR2_Dze	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	17.19237576704218
PaDEL	2D	VR3_Dze	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by Sanderson electronegativities	Barysz Matrix Descriptor	20.192646140762296
PaDEL	2D	SpAbs_Dzp	Graph energy from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	568.80907117813
PaDEL	2D	SpMax_Dzp	Leading eigenvalue from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	282.2399470603866
PaDEL	2D	SpDiam_Dzp	Spectral diameter from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	428.18552459750305
PaDEL	2D	SpAD_Dzp	Spectral absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	565.2916148190277
PaDEL	2D	SpMAD_Dzp	Spectral mean absolute deviation from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	17.665362963094616
PaDEL	2D	EE_Dzp	Estrada-like index from Barysz matrix / weighted by polarizabilities (ln(1+x))	Barysz Matrix Descriptor	282.2399470603866
PaDEL	2D	SM1_Dzp	Spectral moment of order 1 from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-4.329177057356787
PaDEL	2D	VE1_Dzp	Coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	6.106226635438361E-16
PaDEL	2D	VE2_Dzp	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	1.9081958235744878E-17
PaDEL	2D	VE3_Dzp	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	-112.10256792780376
PaDEL	2D	VR1_Dzp	Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	803.5715591379516
PaDEL	2D	VR2_Dzp	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	25.111611223060986
PaDEL	2D	VR3_Dzp	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by polarizabilities	Barysz Matrix Descriptor	21.405011969600253
PaDEL	2D	SpAbs_Dzi	Graph energy from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	417.53731733461814
PaDEL	2D	SpMax_Dzi	Leading eigenvalue from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	209.1149270390656
PaDEL	2D	SpDiam_Dzi	Spectral diameter from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	304.9780813105383
PaDEL	2D	SpAD_Dzi	Spectral absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	418.1865705316616
PaDEL	2D	SpMAD_Dzi	Spectral mean absolute deviation from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	13.068330329114424
PaDEL	2D	EE_Dzi	Estrada-like index from Barysz matrix / weighted by first ionization potential (ln(1+x))	Barysz Matrix Descriptor	209.1149270390656
PaDEL	2D	SM1_Dzi	Spectral moment of order 1 from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	0.6925367435131022
PaDEL	2D	VE1_Dzi	Coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	1.3877787807814457E-16
PaDEL	2D	VE2_Dzi	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	4.336808689942018E-18
PaDEL	2D	VE3_Dzi	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	-116.84370245876126
PaDEL	2D	VR1_Dzi	Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	563.939128764943
PaDEL	2D	VR2_Dzi	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	17.62309777390447
PaDEL	2D	VR3_Dzi	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by first ionization potential	Barysz Matrix Descriptor	20.271828217445474
PaDEL	2D	SpAbs_Dzs	Graph energy from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	436.5755155478487
PaDEL	2D	SpMax_Dzs	Leading eigenvalue from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	218.2254139002166
PaDEL	2D	SpDiam_Dzs	Spectral diameter from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	311.42607591940197
PaDEL	2D	SpAD_Dzs	Spectral absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	437.9574744186489
PaDEL	2D	SpMAD_Dzs	Spectral mean absolute deviation from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	13.686171075582779
PaDEL	2D	EE_Dzs	Estrada-like index from Barysz matrix / weighted by I-state (ln(1+x))	Barysz Matrix Descriptor	218.2254139002166
PaDEL	2D	SM1_Dzs	Spectral moment of order 1 from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	2.0645691609975074
PaDEL	2D	VE1_Dzs	Coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	0.0035214606679619675
PaDEL	2D	VE2_Dzs	Average coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	1.1004564587381149E-4
PaDEL	2D	VE3_Dzs	Logarithmic coefficient sum of the last eigenvector from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	-18.07641412145939
PaDEL	2D	VR1_Dzs	Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	598.5737223946591
PaDEL	2D	VR2_Dzs	Normalized Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	18.705428824833096
PaDEL	2D	VR3_Dzs	Logarithmic Randic-like eigenvector-based index from Barysz matrix / weighted by I-state	Barysz Matrix Descriptor	20.462559027252617
PaDEL	2D	BCUTw-1l	nhigh lowest atom weighted BCUTS	BCUTDescriptor	11.889999999999997
PaDEL	2D	BCUTw-1h	nlow highest atom weighted BCUTS	BCUTDescriptor	15.997942881739098
PaDEL	2D	BCUTc-1l	nhigh lowest partial charge weighted BCUTS	BCUTDescriptor	-0.3158330681370368
PaDEL	2D	BCUTc-1h	nlow highest partial charge weighted BCUTS	BCUTDescriptor	0.27147238263530776
PaDEL	2D	BCUTp-1l	nhigh lowest polarizability weighted BCUTS	BCUTDescriptor	5.104611572265622
PaDEL	2D	BCUTp-1h	nlow highest polarizability weighted BCUTS	BCUTDescriptor	9.867104130570004
PaDEL	2D	nBonds	Number of bonds (excluding bonds with hydrogen)	PaDEL Bond Count Descriptor	32.0
PaDEL	2D	nBonds2	Total number of bonds (including bonds to hydrogens)	PaDEL Bond Count Descriptor	78.0
PaDEL	2D	nBondsS	Number of single bonds (including bonds with hydrogen)	PaDEL Bond Count Descriptor	76.0
PaDEL	2D	nBondsS2	Total number of single bonds (including bonds to hydrogens, excluding aromatic bonds)	PaDEL Bond Count Descriptor	70.0
PaDEL	2D	nBondsS3	Total number of single bonds (excluding bonds to hydrogens and aromatic bonds)	PaDEL Bond Count Descriptor	24.0
PaDEL	2D	nBondsD	Number of double bonds	PaDEL Bond Count Descriptor	2.0
PaDEL	2D	nBondsD2	Total number of double bonds (excluding bonds to aromatic bonds)	PaDEL Bond Count Descriptor	2.0
PaDEL	2D	nBondsT	Number of triple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsQ	Number of quadruple bonds	PaDEL Bond Count Descriptor	0.0
PaDEL	2D	nBondsM	Total number of bonds that have bond order greater than one (aromatic bonds have bond order 1.5).	PaDEL Bond Count Descriptor	8.0
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	56.035521999999986
PaDEL	2D	SpMax1_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.88006617029847
PaDEL	2D	SpMax2_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.5926534176579916
PaDEL	2D	SpMax3_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.5723858141126863
PaDEL	2D	SpMax4_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.343704217377062
PaDEL	2D	SpMax5_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.3252064546400315
PaDEL	2D	SpMax6_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.2453330234007534
PaDEL	2D	SpMax7_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	3.1988558571998458
PaDEL	2D	SpMax8_Bhm	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	2.99913060539038
PaDEL	2D	SpMin1_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9659564624150234
PaDEL	2D	SpMin2_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9411968544725458
PaDEL	2D	SpMin3_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.9285944094784226
PaDEL	2D	SpMin4_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.794608593469653
PaDEL	2D	SpMin5_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.7938581713736912
PaDEL	2D	SpMin6_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.5997190894502265
PaDEL	2D	SpMin7_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.5983419415012796
PaDEL	2D	SpMin8_Bhm	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative mass	Burden Modified Eigenvalues Descriptor	1.3983159371113107
PaDEL	2D	SpMax1_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.845429539047437
PaDEL	2D	SpMax2_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.5935548810419955
PaDEL	2D	SpMax3_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.587154460571837
PaDEL	2D	SpMax4_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.3504268899814194
PaDEL	2D	SpMax5_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.3484033534758773
PaDEL	2D	SpMax6_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.12189255924302
PaDEL	2D	SpMax7_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.1152499060046726
PaDEL	2D	SpMax8_Bhv	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	3.009100029559817
PaDEL	2D	SpMin1_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.9676701411863213
PaDEL	2D	SpMin2_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.892541134561924
PaDEL	2D	SpMin3_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.8799528914416792
PaDEL	2D	SpMin4_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.7286572883374358
PaDEL	2D	SpMin5_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.726749626412923
PaDEL	2D	SpMin6_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.5377674568201851
PaDEL	2D	SpMin7_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.5310463816015385
PaDEL	2D	SpMin8_Bhv	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative van der Waals volumes	Burden Modified Eigenvalues Descriptor	1.3754947891206581
PaDEL	2D	SpMax1_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.912962057693574
PaDEL	2D	SpMax2_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.7162476708738885
PaDEL	2D	SpMax3_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.702505109106948
PaDEL	2D	SpMax4_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.5006026375043517
PaDEL	2D	SpMax5_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.495598997818553
PaDEL	2D	SpMax6_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.337535422955141
PaDEL	2D	SpMax7_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.3058587879094743
PaDEL	2D	SpMax8_Bhe	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	3.183901559817391
PaDEL	2D	SpMin1_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.8815323833808262
PaDEL	2D	SpMin2_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7235217928006925
PaDEL	2D	SpMin3_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.7183145725863609
PaDEL	2D	SpMin4_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.5209187759110228
PaDEL	2D	SpMin5_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.5198500234113743
PaDEL	2D	SpMin6_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.2859397404014712
PaDEL	2D	SpMin7_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.2828398195546238
PaDEL	2D	SpMin8_Bhe	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative Sanderson electronegativities	Burden Modified Eigenvalues Descriptor	1.1273825488995164
PaDEL	2D	SpMax1_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.8409461491922605
PaDEL	2D	SpMax2_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.607864227613347
PaDEL	2D	SpMax3_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.603270039814275
PaDEL	2D	SpMax4_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.3723758480397006
PaDEL	2D	SpMax5_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.3711864968701595
PaDEL	2D	SpMax6_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.1174176334648673
PaDEL	2D	SpMax7_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.115922870824021
PaDEL	2D	SpMax8_Bhp	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	3.009382223316471
PaDEL	2D	SpMin1_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.9733134966936896
PaDEL	2D	SpMin2_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.86371850487599
PaDEL	2D	SpMin3_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.8476673868677982
PaDEL	2D	SpMin4_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.6877528713537113
PaDEL	2D	SpMin5_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.6841644817045172
PaDEL	2D	SpMin6_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.5151034234554754
PaDEL	2D	SpMin7_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.4960452798897503
PaDEL	2D	SpMin8_Bhp	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative polarizabilities	Burden Modified Eigenvalues Descriptor	1.3771143046127694
PaDEL	2D	SpMax1_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.919039545836498
PaDEL	2D	SpMax2_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.7641811872442847
PaDEL	2D	SpMax3_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.753782815961567
PaDEL	2D	SpMax4_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.5658055210825967
PaDEL	2D	SpMax5_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.563176999151575
PaDEL	2D	SpMax6_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.367459617010455
PaDEL	2D	SpMax7_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.353214073189467
PaDEL	2D	SpMax8_Bhi	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	3.2282511542186363
PaDEL	2D	SpMin1_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.871623553707084
PaDEL	2D	SpMin2_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.6756643804051192
PaDEL	2D	SpMin3_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.6694131631144853
PaDEL	2D	SpMin4_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4572917616840741
PaDEL	2D	SpMin5_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.4557076343562658
PaDEL	2D	SpMin6_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.2243872226902908
PaDEL	2D	SpMin7_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.2183203291044817
PaDEL	2D	SpMin8_Bhi	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative first ionization potential	Burden Modified Eigenvalues Descriptor	1.098276983050085
PaDEL	2D	SpMax1_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.966320107798904
PaDEL	2D	SpMax2_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	4.92434986835203
PaDEL	2D	SpMax3_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.8574780313258232
PaDEL	2D	SpMax4_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.5910399255778196
PaDEL	2D	SpMax5_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.5901628522542337
PaDEL	2D	SpMax6_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.4018975444862867
PaDEL	2D	SpMax7_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.4017785108109044
PaDEL	2D	SpMax8_Bhs	Largest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	3.230446481120661
PaDEL	2D	SpMin1_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 1 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.8725962532475426
PaDEL	2D	SpMin2_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 2 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.8701926143997911
PaDEL	2D	SpMin3_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 3 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.7585539166438116
PaDEL	2D	SpMin4_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 4 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.6453660411231998
PaDEL	2D	SpMin5_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 5 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.6443468492457014
PaDEL	2D	SpMin6_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 6 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.3837574282403253
PaDEL	2D	SpMin7_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 7 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.3826961174721002
PaDEL	2D	SpMin8_Bhs	Smallest absolute eigenvalue of Burden modified matrix - n 8 / weighted by relative I-state	Burden Modified Eigenvalues Descriptor	1.1489264986161838
PaDEL	2D	C1SP2	Doubly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	2
PaDEL	2D	C2SP2	Doubly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	4
PaDEL	2D	C3SP2	Doubly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	2
PaDEL	2D	C1SP3	Singly bound carbon bound to one other carbon	PaDEL Carbon Types Descriptor	6
PaDEL	2D	C2SP3	Singly bound carbon bound to two other carbons	PaDEL Carbon Types Descriptor	12
PaDEL	2D	C3SP3	Singly bound carbon bound to three other carbons	PaDEL Carbon Types Descriptor	2
PaDEL	2D	SCH-3	Simple chain, order 3	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-4	Simple chain, order 4	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-5	Simple chain, order 5	Chi Chain Descriptor	0.0
PaDEL	2D	SCH-6	Simple chain, order 6	Chi Chain Descriptor	0.08333333333333333
PaDEL	2D	SCH-7	Simple chain, order 7	Chi Chain Descriptor	0.09622504486493763
PaDEL	2D	VCH-3	Valence chain, order 3	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-4	Valence chain, order 4	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-5	Valence chain, order 5	Chi Chain Descriptor	0.0
PaDEL	2D	VCH-6	Valence chain, order 6	Chi Chain Descriptor	0.027777777777777776
PaDEL	2D	VCH-7	Valence chain, order 7	Chi Chain Descriptor	0.027777777777777776
PaDEL	2D	SC-3	Simple cluster, order 3	Chi Cluster Descriptor	1.1518183382308034
PaDEL	2D	SC-4	Simple cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	SC-5	Simple cluster, order 5	Chi Cluster Descriptor	0.24800564528543081
PaDEL	2D	SC-6	Simple cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-3	Valence cluster, order 3	Chi Cluster Descriptor	0.6359191910946029
PaDEL	2D	VC-4	Valence cluster, order 4	Chi Cluster Descriptor	0.0
PaDEL	2D	VC-5	Valence cluster, order 5	Chi Cluster Descriptor	0.04488959454956774
PaDEL	2D	VC-6	Valence cluster, order 6	Chi Cluster Descriptor	0.0
PaDEL	2D	SPC-4	Simple path cluster, order 4	Chi Path Cluster Descriptor	2.8115082338562254
PaDEL	2D	SPC-5	Simple path cluster, order 5	Chi Path Cluster Descriptor	4.326727786681704
PaDEL	2D	SPC-6	Simple path cluster, order 6	Chi Path Cluster Descriptor	5.74662533299764
PaDEL	2D	VPC-4	Valence path cluster, order 4	Chi Path Cluster Descriptor	1.2494082705674352
PaDEL	2D	VPC-5	Valence path cluster, order 5	Chi Path Cluster Descriptor	1.6677353497247387
PaDEL	2D	VPC-6	Valence path cluster, order 6	Chi Path Cluster Descriptor	1.6072320801389581
PaDEL	2D	SP-0	Simple path, order 0	PaDEL Chi Path Descriptor	23.6062372388687
PaDEL	2D	SP-1	Simple path, order 1	PaDEL Chi Path Descriptor	15.565610567764073
PaDEL	2D	SP-2	Simple path, order 2	PaDEL Chi Path Descriptor	12.022399486503891
PaDEL	2D	SP-3	Simple path, order 3	PaDEL Chi Path Descriptor	9.222873841923752
PaDEL	2D	SP-4	Simple path, order 4	PaDEL Chi Path Descriptor	7.0751279609080076
PaDEL	2D	SP-5	Simple path, order 5	PaDEL Chi Path Descriptor	5.277932499042211
PaDEL	2D	SP-6	Simple path, order 6	PaDEL Chi Path Descriptor	3.4129066163713664
PaDEL	2D	SP-7	Simple path, order 7	PaDEL Chi Path Descriptor	2.3188108624451638
PaDEL	2D	ASP-0	Average simple path, order 0	PaDEL Chi Path Descriptor	0.7376949137146469
PaDEL	2D	ASP-1	Average simple path, order 1	PaDEL Chi Path Descriptor	0.4864253302426273
PaDEL	2D	ASP-2	Average simple path, order 2	PaDEL Chi Path Descriptor	0.3163789338553656
PaDEL	2D	ASP-3	Average simple path, order 3	PaDEL Chi Path Descriptor	0.20495275204275004
PaDEL	2D	ASP-4	Average simple path, order 4	PaDEL Chi Path Descriptor	0.13606015309438477
PaDEL	2D	ASP-5	Average simple path, order 5	PaDEL Chi Path Descriptor	0.09099883619038295
PaDEL	2D	ASP-6	Average simple path, order 6	PaDEL Chi Path Descriptor	0.06094476100663154
PaDEL	2D	ASP-7	Average simple path, order 7	PaDEL Chi Path Descriptor	0.03997949762836489
PaDEL	2D	VP-0	Valence path, order 0	PaDEL Chi Path Descriptor	20.99658971360487
PaDEL	2D	VP-1	Valence path, order 1	PaDEL Chi Path Descriptor	12.999113986836347
PaDEL	2D	VP-2	Valence path, order 2	PaDEL Chi Path Descriptor	9.043472115362611
PaDEL	2D	VP-3	Valence path, order 3	PaDEL Chi Path Descriptor	6.0928502280808585
PaDEL	2D	VP-4	Valence path, order 4	PaDEL Chi Path Descriptor	4.1862250904361105
PaDEL	2D	VP-5	Valence path, order 5	PaDEL Chi Path Descriptor	2.5292363266990026
PaDEL	2D	VP-6	Valence path, order 6	PaDEL Chi Path Descriptor	1.5548082773338365
PaDEL	2D	VP-7	Valence path, order 7	PaDEL Chi Path Descriptor	0.8698047455948056
PaDEL	2D	AVP-0	Average valence path, order 0	PaDEL Chi Path Descriptor	0.6561434285501522
PaDEL	2D	AVP-1	Average valence path, order 1	PaDEL Chi Path Descriptor	0.40622231208863585
PaDEL	2D	AVP-2	Average valence path, order 2	PaDEL Chi Path Descriptor	0.2379861082990161
PaDEL	2D	AVP-3	Average valence path, order 3	PaDEL Chi Path Descriptor	0.1353966717351302
PaDEL	2D	AVP-4	Average valence path, order 4	PaDEL Chi Path Descriptor	0.0805043286622329
PaDEL	2D	AVP-5	Average valence path, order 5	PaDEL Chi Path Descriptor	0.04360752287412074
PaDEL	2D	AVP-6	Average valence path, order 6	PaDEL Chi Path Descriptor	0.02776443352381851
PaDEL	2D	AVP-7	Average valence path, order 7	PaDEL Chi Path Descriptor	0.014996633544738028
PaDEL	2D	Sv	Sum of atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	43.3212359047426
PaDEL	2D	Sse	Sum of atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	76.74289876183555
PaDEL	2D	Spe	Sum of atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	73.08235294117632
PaDEL	2D	Sare	Sum of atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	74.08000000000003
PaDEL	2D	Sp	Sum of atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	48.28771137724557
PaDEL	2D	Si	Sum of first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	595.9814239520953
PaDEL	2D	Mv	Mean atomic van der Waals volumes (scaled on carbon atom)	Constitutional Descriptor	0.5554004603172128
PaDEL	2D	Mse	Mean atomic Sanderson electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9838833174594301
PaDEL	2D	Mpe	Mean atomic Pauling electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9369532428355939
PaDEL	2D	Mare	Mean atomic Allred-Rochow electronegativities (scaled on carbon atom)	Constitutional Descriptor	0.9497435897435901
PaDEL	2D	Mp	Mean atomic polarizabilities (scaled on carbon atom)	Constitutional Descriptor	0.6190732227851996
PaDEL	2D	Mi	Mean first first ionization potentials (scaled on carbon atom)	Constitutional Descriptor	7.640787486565324
PaDEL	2D	CrippenLogP	Crippen's LogP	Crippen Descriptor	7.993400000000009
PaDEL	2D	CrippenMR	Crippen's molar refractivity	Crippen Descriptor	132.08700000000007
PaDEL	2D	SpMax_Dt	Leading eigenvalue from detour matrix	Detour Matrix Descriptor	291.0961520694906
PaDEL	2D	SpDiam_Dt	Spectral diameter from detour matrix	Detour Matrix Descriptor	448.09167012579053
PaDEL	2D	SpAD_Dt	Spectral absolute deviation from detour matrix	Detour Matrix Descriptor	582.192304138981
PaDEL	2D	SpMAD_Dt	Spectral mean absolute deviation from detour matrix	Detour Matrix Descriptor	18.193509504343155
PaDEL	2D	EE_Dt	Estrada-like index from detour matrix	Detour Matrix Descriptor	291.0961520694906
PaDEL	2D	VE1_Dt	Coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	4.163336342344337E-16
PaDEL	2D	VE2_Dt	Average coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	1.3010426069826053E-17
PaDEL	2D	VE3_Dt	Logarithmic coefficient sum of the last eigenvector from detour matrix	Detour Matrix Descriptor	-113.32814313502331
PaDEL	2D	VR1_Dt	Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	400.38964887846714
PaDEL	2D	VR2_Dt	Normalized Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	12.512176527452098
PaDEL	2D	VR3_Dt	Logarithmic Randic-like eigenvector-based index from detour matrix	Detour Matrix Descriptor	19.175802224496056
PaDEL	2D	ECCEN	A topological descriptor combining distance and adjacency information	Eccentric Connectivity Index Descriptor	886
PaDEL	2D	nHBd	Count of E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nwHBd	Count of E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBa	Count of E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	4.0
PaDEL	2D	nwHBa	Count of E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	8.0
PaDEL	2D	nHBint2	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint3	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint4	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint5	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint6	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint7	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint8	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint9	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHBint10	Count of E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsOH	Count of atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdNH	Count of atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsSH	Count of atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsNH2	Count of atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHssNH	Count of atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHaaNH	Count of atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsNH3p	Count of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHssNH2p	Count of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHsssNHp	Count of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHtCH	Count of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdCH2	Count of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHdsCH	Count of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nHaaCH	Count of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	4.0
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	20.0
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	4.0
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	4.0
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	14.0
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	4.0
PaDEL	2D	nsssCH	Count of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nddC	Count of atom-type E-State: =C=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ntsC	Count of atom-type E-State: #C-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssC	Count of atom-type E-State: =C<	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	naasC	Count of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	naaaC	Count of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssC	Count of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsNH3p	Count of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsNH2	Count of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssNH2p	Count of atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndNH	Count of atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssNH	Count of atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaNH	Count of atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ntN	Count of atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssNHp	Count of atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsN	Count of atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaN	Count of atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssN	Count of atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddsN	Count of atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naasN	Count of atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssNp	Count of atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsOH	Count of atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndO	Count of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	nssO	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	2.0
PaDEL	2D	naaO	Count of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naOm	Count of atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsOm	Count of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsF	Count of atom-type E-State: -F	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSiH3	Count of atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSiH2	Count of atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssSiH	Count of atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssSi	Count of atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsPH2	Count of atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssPH	Count of atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssP	Count of atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsssP	Count of atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddsP	Count of atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssssP	Count of atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSH	Count of atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndS	Count of atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssS	Count of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaS	Count of atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssS	Count of atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddssS	Count of atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssssS	Count of atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nSm	Count of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsCl	Count of atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsGeH3	Count of atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssGeH2	Count of atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssGeH	Count of atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssGe	Count of atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsAsH2	Count of atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssAsH	Count of atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssAs	Count of atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndsssAs	Count of atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddsAs	Count of atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssssAs	Count of atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSeH	Count of atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndSe	Count of atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSe	Count of atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	naaSe	Count of atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	ndssSe	Count of atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssssSe	Count of atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nddssSe	Count of atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsBr	Count of atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsSnH3	Count of atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssSnH2	Count of atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssSnH	Count of atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssSn	Count of atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsI	Count of atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsPbH3	Count of atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssPbH2	Count of atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nsssPbH	Count of atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	nssssPb	Count of atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBd	Sum of E-States for (strong) hydrogen bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SwHBd	Sum of E-States for weak hydrogen bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBa	Sum of E-States for (strong) hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	36.8817679763919
PaDEL	2D	SwHBa	Sum of E-States for weak hydrogen bond acceptors	Electrotopological State Atom Type Descriptor	6.6107570734140015
PaDEL	2D	SHBint2	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint3	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint4	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint5	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint6	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint7	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint8	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint9	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHBint10	Sum of E-State descriptors of strength for potential hydrogen bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsOH	Sum of atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdNH	Sum of atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsSH	Sum of atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsNH2	Sum of atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHssNH	Sum of atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHaaNH	Sum of atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsNH3p	Sum of atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHssNH2p	Sum of atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHsssNHp	Sum of atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHtCH	Sum of atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdCH2	Sum of atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHdsCH	Sum of atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SHaaCH	Sum of atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	2.110178527769791
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	7.204158669478455
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	2.110178527769791
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	8.711391856162798
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	14.365459823374389
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	6.857924214834388
PaDEL	2D	SsssCH	Sum of atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.7639566039902506
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	-0.857039680197146
PaDEL	2D	SaasC	Sum of atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.6098725387767596
PaDEL	2D	SaaaC	Sum of atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssC	Sum of atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsNH3p	Sum of atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsNH2	Sum of atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssNH2p	Sum of atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdNH	Sum of atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssNH	Sum of atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaNH	Sum of atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	StN	Sum of atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssNHp	Sum of atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsN	Sum of atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaN	Sum of atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssN	Sum of atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddsN	Sum of atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaasN	Sum of atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssNp	Sum of atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsOH	Sum of atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdO	Sum of atom-type E-State: =O	Electrotopological State Atom Type Descriptor	25.587328963655764
PaDEL	2D	SssO	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	11.294439012736133
PaDEL	2D	SaaO	Sum of atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaOm	Sum of atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsOm	Sum of atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsF	Sum of atom-type E-State: -F	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSiH3	Sum of atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSiH2	Sum of atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssSiH	Sum of atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssSi	Sum of atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsPH2	Sum of atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssPH	Sum of atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssP	Sum of atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsssP	Sum of atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddsP	Sum of atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssssP	Sum of atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSH	Sum of atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdS	Sum of atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssS	Sum of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaS	Sum of atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssS	Sum of atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddssS	Sum of atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssssS	Sum of atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SSm	Sum of atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsCl	Sum of atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsGeH3	Sum of atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssGeH2	Sum of atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssGeH	Sum of atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssGe	Sum of atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsAsH2	Sum of atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssAsH	Sum of atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssAs	Sum of atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdsssAs	Sum of atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddsAs	Sum of atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssssAs	Sum of atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSeH	Sum of atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdSe	Sum of atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSe	Sum of atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SaaSe	Sum of atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SdssSe	Sum of atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssssSe	Sum of atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SddssSe	Sum of atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsBr	Sum of atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsSnH3	Sum of atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssSnH2	Sum of atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssSnH	Sum of atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssSn	Sum of atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsI	Sum of atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsPbH3	Sum of atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssPbH2	Sum of atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SsssPbH	Sum of atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	SssssPb	Sum of atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBd	Minimum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minwHBd	Minimum E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBa	Minimum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	5.647219506368066
PaDEL	2D	minwHBa	Minimum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	-0.42851984009857325
PaDEL	2D	minHBint2	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint3	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint4	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint5	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint6	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint7	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint8	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint9	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHBint10	Minimum E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsOH	Minimum atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdNH	Minimum atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsSH	Minimum atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsNH2	Minimum atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHssNH	Minimum atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHaaNH	Minimum atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsNH3p	Minimum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHssNH2p	Minimum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHsssNHp	Minimum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHtCH	Minimum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdCH2	Minimum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHdsCH	Minimum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minHaaCH	Minimum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.5062482967511792
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	0.2578448838996625
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	0.5062482967511792
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	2.160723341369949
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	0.41247239019064397
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	1.6623125035138022
PaDEL	2D	minsssCH	Minimum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.3819783019951253
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	-0.42851984009857325
PaDEL	2D	minaasC	Minimum atom-type E-State: :C:-	Electrotopological State Atom Type Descriptor	0.3049362693883797
PaDEL	2D	minaaaC	Minimum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssC	Minimum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsNH3p	Minimum atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsNH2	Minimum atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssNH2p	Minimum atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindNH	Minimum atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssNH	Minimum atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaNH	Minimum atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mintN	Minimum atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssNHp	Minimum atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsN	Minimum atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaN	Minimum atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssN	Minimum atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddsN	Minimum atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaasN	Minimum atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssNp	Minimum atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsOH	Minimum atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindO	Minimum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	12.79366448182788
PaDEL	2D	minssO	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.647219506368066
PaDEL	2D	minaaO	Minimum atom-type E-State: :O:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaOm	Minimum atom-type E-State: :O-0.5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsOm	Minimum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsF	Minimum atom-type E-State: -F	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSiH3	Minimum atom-type E-State: -SiH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSiH2	Minimum atom-type E-State: -SiH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssSiH	Minimum atom-type E-State: >SiH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssSi	Minimum atom-type E-State: >Si<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsPH2	Minimum atom-type E-State: -PH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssPH	Minimum atom-type E-State: -PH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssP	Minimum atom-type E-State: >P-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsssP	Minimum atom-type E-State: ->P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddsP	Minimum atom-type E-State: -=P=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssssP	Minimum atom-type E-State: ->P<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSH	Minimum atom-type E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindS	Minimum atom-type E-State: =S	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssS	Minimum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaS	Minimum atom-type E-State: aSa	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssS	Minimum atom-type E-State: >S=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddssS	Minimum atom-type E-State: >S==	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssssS	Minimum atom-type E-State: >S<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minSm	Minimum atom-type E-State: -S-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsCl	Minimum atom-type E-State: -Cl	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsGeH3	Minimum atom-type E-State: -GeH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssGeH2	Minimum atom-type E-State: -GeH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssGeH	Minimum atom-type E-State: >GeH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssGe	Minimum atom-type E-State: >Ge<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsAsH2	Minimum atom-type E-State: -AsH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssAsH	Minimum atom-type E-State: -AsH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssAs	Minimum atom-type E-State: >As-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindsssAs	Minimum atom-type E-State: ->As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddsAs	Minimum atom-type E-State: -=As=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssssAs	Minimum atom-type E-State: ->As<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSeH	Minimum atom-type E-State: -SeH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindSe	Minimum atom-type E-State: =Se	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSe	Minimum atom-type E-State: -Se-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minaaSe	Minimum atom-type E-State: aSea	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	mindssSe	Minimum atom-type E-State: >Se=	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssssSe	Minimum atom-type E-State: >Se<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minddssSe	Minimum atom-type E-State: -=Se=-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsBr	Minimum atom-type E-State: -Br	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsSnH3	Minimum atom-type E-State: -SnH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssSnH2	Minimum atom-type E-State: -SnH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssSnH	Minimum atom-type E-State: >SnH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssSn	Minimum atom-type E-State: >Sn<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsI	Minimum atom-type E-State: -I	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsPbH3	Minimum atom-type E-State: -PbH3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssPbH2	Minimum atom-type E-State: -PbH2-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minsssPbH	Minimum atom-type E-State: >PbH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	minssssPb	Minimum atom-type E-State: >Pb<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBd	Maximum E-States for (strong) Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxwHBd	Maximum E-States for weak Hydrogen Bond donors	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBa	Maximum E-States for (strong) Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	12.793664481827882
PaDEL	2D	maxwHBa	Maximum E-States for weak Hydrogen Bond acceptors	Electrotopological State Atom Type Descriptor	1.7666496039033919
PaDEL	2D	maxHBint2	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint3	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 3	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint4	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 4	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint5	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 5	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint6	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 6	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint7	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 7	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint8	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 8	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint9	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 9	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHBint10	Maximum E-State descriptors of strength for potential Hydrogen Bonds of path length 10	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsOH	Maximum atom-type H E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdNH	Maximum atom-type H E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsSH	Maximum atom-type H E-State: -SH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsNH2	Maximum atom-type H E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHssNH	Maximum atom-type H E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHaaNH	Maximum atom-type H E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsNH3p	Maximum atom-type H E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHssNH2p	Maximum atom-type H E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHsssNHp	Maximum atom-type H E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHtCH	Maximum atom-type H E-State: #CH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdCH2	Maximum atom-type H E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHdsCH	Maximum atom-type H E-State: =CH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHaaCH	Maximum atom-type H E-State: :CH:	Electrotopological State Atom Type Descriptor	0.548840967133716
PaDEL	2D	maxHCHnX	Maximum atom-type H E-State: CHnX	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxHCsats	Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.6633815192743764
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	0.548840967133716
PaDEL	2D	maxHmisc	Maximum atom-type H E-State: H bonded to B, Si, P, Ge, As, Se, Sn or Pb	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsLi	Maximum atom-type E-State: -Li	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBe	Maximum atom-type E-State: -Be-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBem	Maximum atom-type E-State: >Be<-2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsBH2	Maximum atom-type E-State: -BH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssBH	Maximum atom-type E-State: -BH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssB	Maximum atom-type E-State: -B<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssBm	Maximum atom-type E-State: >B<-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsCH3	Maximum atom-type E-State: -CH3	Electrotopological State Atom Type Descriptor	2.1949725867114505
PaDEL	2D	maxdCH2	Maximum atom-type E-State: =CH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssCH2	Maximum atom-type E-State: -CH2-	Electrotopological State Atom Type Descriptor	1.2086354833084578
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	1.7666496039033919
PaDEL	2D	maxsssCH	Maximum atom-type E-State: >CH-	Electrotopological State Atom Type Descriptor	0.3819783019951253
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	0.3049362693883799
PaDEL	2D	maxaaaC	Maximum atom-type E-State: ::C:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssC	Maximum atom-type E-State: >C<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsNH3p	Maximum atom-type E-State: -NH3+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsNH2	Maximum atom-type E-State: -NH2	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssNH2p	Maximum atom-type E-State: -NH2-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdNH	Maximum atom-type E-State: =NH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssNH	Maximum atom-type E-State: -NH-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaNH	Maximum atom-type E-State: :NH:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxtN	Maximum atom-type E-State: #N	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssNHp	Maximum atom-type E-State: >NH-+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdsN	Maximum atom-type E-State: =N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaaN	Maximum atom-type E-State: :N:	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsssN	Maximum atom-type E-State: >N-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxddsN	Maximum atom-type E-State: -N<<	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxaasN	Maximum atom-type E-State: :N:-	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxssssNp	Maximum atom-type E-State: >N<+	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxsOH	Maximum atom-type E-State: -OH	Electrotopological State Atom Type Descriptor	0.0
PaDEL	2D	maxdO	Maximum atom-type E-State: =O	Electrotopological State Atom Type Descriptor	12.793664481827882
PaDEL	2D	maxssO	Maximum atom-type E-State: -O-	Electrotopological State Atom Type Descriptor	5.647219506368066
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	67.33333333333334
PaDEL	2D	meanI	Mean intrinsic state values I	Electrotopological State Atom Type Descriptor	2.104166666666667
PaDEL	2D	hmax	Maximum H E-State	Electrotopological State Atom Type Descriptor	0.6633815192743764
PaDEL	2D	gmax	Maximum E-State	Electrotopological State Atom Type Descriptor	12.793664481827882
PaDEL	2D	hmin	Minimum H E-State	Electrotopological State Atom Type Descriptor	-0.20850932549400758
PaDEL	2D	gmin	Minimum E-State	Electrotopological State Atom Type Descriptor	-0.42851984009857325
PaDEL	2D	LipoaffinityIndex	Lipoaffinity index	Electrotopological State Atom Type Descriptor	13.30549091632327
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	2.09518650676524
PaDEL	2D	MAXDP	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = (Zv-maxBondedHydrogens) /(atomicNumber-Zv-1). Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	5.793664481827881
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	33.18631966510939
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	2.09518650676524
PaDEL	2D	MAXDP2	Maximum positive intrinsic state difference in the molecule (related to the electrophilicity of the molecule). Using deltaV = Zv-maxBondedHydrogens. Gramatica, P., Corradi, M., and Consonni, V. (2000). Modelling and prediction of soil sorption coefficients of non-ionic organic pesticides by molecular descriptors. Chemosphere 41, 763-777.	Electrotopological State Atom Type Descriptor	5.793664481827881
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	33.18631966510939
PaDEL	2D	ETA_Alpha	Sum of alpha values of all non-hydrogen vertices of a molecule	Extended Topochemical Atom Descriptor	15.33332
PaDEL	2D	ETA_AlphaP	Sum of alpha values of all non-hydrogen vertices of a molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.47917
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	0.02083
PaDEL	2D	ETA_Epsilon_1	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.50342
PaDEL	2D	ETA_Epsilon_2	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.79583
PaDEL	2D	ETA_Epsilon_3	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.43333
PaDEL	2D	ETA_Epsilon_4	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.48889
PaDEL	2D	ETA_Epsilon_5	A measure of electronegative atom count	Extended Topochemical Atom Descriptor	0.79583
PaDEL	2D	ETA_dEpsilon_A	A measure of contribution of unsaturation and electronegative atom count	Extended Topochemical Atom Descriptor	0.07009
PaDEL	2D	ETA_dEpsilon_B	A measure of contribution of unsaturation	Extended Topochemical Atom Descriptor	0.01453
PaDEL	2D	ETA_dEpsilon_C	A measure of contribution of electronegativity	Extended Topochemical Atom Descriptor	-0.05556
PaDEL	2D	ETA_dEpsilon_D	A measure of contribution of hydrogen bond donor atoms	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Psi_1	A measure of hydrogen bonding propensity of the molecules and/or polar surface area	Extended Topochemical Atom Descriptor	0.60209
PaDEL	2D	ETA_dPsi_A	A measure of hydrogen bonding propensity of the molecules	Extended Topochemical Atom Descriptor	0.1122
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	0.17391
PaDEL	2D	ETA_Shape_Y	Shape index Y	Extended Topochemical Atom Descriptor	0.19565
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	26.5
PaDEL	2D	ETA_BetaP	A measure of electronic features of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.82813
PaDEL	2D	ETA_Beta_s	A measure of electronegative atom count of the molecule	Extended Topochemical Atom Descriptor	17.5
PaDEL	2D	ETA_BetaP_s	A measure of electronegative atom count of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.54688
PaDEL	2D	ETA_Beta_ns	A measure of electron-richness of the molecule	Extended Topochemical Atom Descriptor	9.0
PaDEL	2D	ETA_BetaP_ns	A measure of electron-richness of the molecule relative to molecular size	Extended Topochemical Atom Descriptor	0.28125
PaDEL	2D	ETA_dBeta	A measure of relative unsaturation content	Extended Topochemical Atom Descriptor	-8.5
PaDEL	2D	ETA_dBetaP	A measure of relative unsaturation content relative to molecular size	Extended Topochemical Atom Descriptor	-0.26563
PaDEL	2D	ETA_Beta_ns_d	A measure of lone electrons entering into resonance	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_BetaP_ns_d	A measure of lone electrons entering into resonance relative to molecular size	Extended Topochemical Atom Descriptor	0.0
PaDEL	2D	ETA_Eta	Composite index Eta	Extended Topochemical Atom Descriptor	41.88281
PaDEL	2D	ETA_EtaP	Composite index Eta relative to molecular size	Extended Topochemical Atom Descriptor	1.30884
PaDEL	2D	ETA_Eta_R	Composite index Eta for reference alkane	Extended Topochemical Atom Descriptor	60.89157
PaDEL	2D	ETA_Eta_F	Functionality index EtaF	Extended Topochemical Atom Descriptor	19.00876
PaDEL	2D	ETA_EtaP_F	Functionality index EtaF relative to molecular size	Extended Topochemical Atom Descriptor	0.59402
PaDEL	2D	ETA_Eta_L	Local index Eta_local	Extended Topochemical Atom Descriptor	11.6725
PaDEL	2D	ETA_EtaP_L	Local index Eta_local relative to molecular size	Extended Topochemical Atom Descriptor	0.36477
PaDEL	2D	ETA_Eta_R_L	Local index Eta_local for reference alkane	Extended Topochemical Atom Descriptor	15.56557
PaDEL	2D	ETA_Eta_F_L	Local functionality contribution EtaF_local	Extended Topochemical Atom Descriptor	3.89307
PaDEL	2D	ETA_EtaP_F_L	Local functionality contribution EtaF_local relative to molecular size	Extended Topochemical Atom Descriptor	0.12166
PaDEL	2D	ETA_Eta_B	Branching index EtaB	Extended Topochemical Atom Descriptor	0.34843
PaDEL	2D	ETA_EtaP_B	Branching index EtaB relative to molecular size	Extended Topochemical Atom Descriptor	0.01089
PaDEL	2D	ETA_Eta_B_RC	Branching index EtaB (with ring correction)	Extended Topochemical Atom Descriptor	0.43443
PaDEL	2D	ETA_EtaP_B_RC	Branching index EtaB (with ring correction) relative to molecular size	Extended Topochemical Atom Descriptor	0.01358
PaDEL	2D	FMF	Complexity of a molecule	FMFDescriptor	0.07692307692307693
PaDEL	2D	fragC	Complexity of a system	PaDEL Fragment Complexity Descriptor	32.04
PaDEL	2D	nHBAcc	Number of hydrogen bond acceptors (using CDK HBondAcceptorCountDescriptor algorithm)	PaDEL HBond Acceptor Count Descriptor	4
PaDEL	2D	nHBAcc2	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4; any fluorine)	PaDEL HBond Acceptor Count Descriptor	4
PaDEL	2D	nHBAcc3	Number of hydrogen bond acceptors (any oxygen; any nitrogen where the formal charge of the nitrogen is non-positive (i.e. formal charge <= 0) except a non-aromatic nitrogen that is adjacent to an oxygen and aromatic ring, or an aromatic nitrogen with a hydrogen atom in a ring, or an aromatic nitrogen with 3 neighouring atoms in a ring, or a nitrogen with total bond order >=4, or a nitrogen in an amide bond; any fluorine)	PaDEL HBond Acceptor Count Descriptor	4
PaDEL	2D	nHBAcc_Lipinski	Number of hydrogen bond acceptors (using Lipinski's definition: any nitrogen; any oxygen)	PaDEL HBond Acceptor Count Descriptor	4
PaDEL	2D	HybRatio	Fraction of sp3 carbons to sp2 carbons	Hybridization Ratio Descriptor	0.7142857142857143
PaDEL	2D	IC0	Information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	1.199635708654101
PaDEL	2D	IC1	Information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	2.368775529562738
PaDEL	2D	IC2	Information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	3.4769579877601764
PaDEL	2D	IC3	Information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	4.09912882125993
PaDEL	2D	IC4	Information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	4.259761193221222
PaDEL	2D	IC5	Information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	4.331061681711642
PaDEL	2D	TIC0	Total information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	93.57158527501987
PaDEL	2D	TIC1	Total information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	184.76449130589356
PaDEL	2D	TIC2	Total information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	271.20272304529374
PaDEL	2D	TIC3	Total information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	319.73204805827453
PaDEL	2D	TIC4	Total information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	332.2613730712553
PaDEL	2D	TIC5	Total information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	337.82281117350806
PaDEL	2D	SIC0	Structural information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.19086061112430333
PaDEL	2D	SIC1	Structural information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.3768693628633875
PaDEL	2D	SIC2	Structural information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.5531798708642639
PaDEL	2D	SIC3	Structural information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.6521665087651197
PaDEL	2D	SIC4	Structural information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.6777229276493784
PaDEL	2D	SIC5	Structural information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.6890667503687025
PaDEL	2D	CIC0	Complementary information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	5.085766510208147
PaDEL	2D	CIC1	Complementary information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	3.9166266892995107
PaDEL	2D	CIC2	Complementary information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	2.8084442311020723
PaDEL	2D	CIC3	Complementary information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	2.186273397602319
PaDEL	2D	CIC4	Complementary information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	2.0256410256410264
PaDEL	2D	CIC5	Complementary information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	1.9543405371506068
PaDEL	2D	BIC0	Bond information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	0.18817698644424552
PaDEL	2D	BIC1	Bond information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	0.3715703338108233
PaDEL	2D	BIC2	Bond information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	0.5454018010717717
PaDEL	2D	BIC3	Bond information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	0.6429966222803207
PaDEL	2D	BIC4	Bond information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	0.668193701246051
PaDEL	2D	BIC5	Bond information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	0.6793780224190034
PaDEL	2D	MIC0	Modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	10.334888971175229
PaDEL	2D	MIC1	Modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	21.80637938196905
PaDEL	2D	MIC2	Modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	26.167270856950257
PaDEL	2D	MIC3	Modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	27.708947232184496
PaDEL	2D	MIC4	Modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	28.08360208336425
PaDEL	2D	MIC5	Modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	28.15546050045871
PaDEL	2D	ZMIC0	Z-modified information content index (neighborhood symmetry of 0-order)	Information Content Descriptor	116.83743543947811
PaDEL	2D	ZMIC1	Z-modified information content index (neighborhood symmetry of 1-order)	Information Content Descriptor	72.37960914495491
PaDEL	2D	ZMIC2	Z-modified information content index (neighborhood symmetry of 2-order)	Information Content Descriptor	54.76345116034716
PaDEL	2D	ZMIC3	Z-modified information content index (neighborhood symmetry of 3-order)	Information Content Descriptor	47.23793223676033
PaDEL	2D	ZMIC4	Z-modified information content index (neighborhood symmetry of 4-order)	Information Content Descriptor	44.73648600284018
PaDEL	2D	ZMIC5	Z-modified information content index (neighborhood symmetry of 5-order)	Information Content Descriptor	43.95527345494847
PaDEL	2D	Kier1	First kappa shape index	Kappa Shape Indices Descriptor	30.03125
PaDEL	2D	Kier2	Second kappa shape index	Kappa Shape Indices Descriptor	19.321329639889196
PaDEL	2D	Kier3	Third kappa (κ) shape index	Kappa Shape Indices Descriptor	12.88888888888889
PaDEL	2D	nAtomLC	Number of atoms in the largest chain	Largest Chain Descriptor	13
PaDEL	2D	nAtomP	Number of atoms in the largest pi system	Largest Pi System Descriptor	12
PaDEL	2D	nAtomLAC	Number of atoms in the longest aliphatic chain	Longest Aliphatic Chain Descriptor	9
PaDEL	2D	MLogP	Mannhold LogP	Mannhold Log PDescriptor	4.1
PaDEL	2D	McGowan_Volume	McGowan characteristic volume	Mc Gowan Volume Descriptor	3.9649999999999976
PaDEL	2D	MDEC-11	Molecular distance edge between all primary carbons	MDEDescriptor	0.45481083697177777
PaDEL	2D	MDEC-12	Molecular distance edge between all primary and secondary carbons	MDEDescriptor	9.368195021007336
PaDEL	2D	MDEC-13	Molecular distance edge between all primary and tertiary carbons	MDEDescriptor	3.032626664997122
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	24.913346139194616
PaDEL	2D	MDEC-23	Molecular distance edge between all secondary and tertiary carbons	MDEDescriptor	22.817413810369143
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	5.008288542409694
PaDEL	2D	MDEC-34	Molecular distance edge between all tertiary and quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEC-44	Molecular distance edge between all quaternary carbons	MDEDescriptor	0.0
PaDEL	2D	MDEO-11	Molecular distance edge between all primary oxygens	MDEDescriptor	0.19999999999999996
PaDEL	2D	MDEO-12	Molecular distance edge between all primary and secondary oxygens	MDEDescriptor	1.2649110640673518
PaDEL	2D	MDEO-22	Molecular distance edge between all secondary oxygens	MDEDescriptor	0.19999999999999996
PaDEL	2D	MDEN-11	Molecular distance edge between all primary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-12	Molecular distance edge between all primary and secondary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-13	Molecular distance edge between all primary and tertiary niroqens	MDEDescriptor	0.0
PaDEL	2D	MDEN-22	Molecular distance edge between all secondary nitroqens	MDEDescriptor	0.0
PaDEL	2D	MDEN-23	Molecular distance edge between all secondary and tertiary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MDEN-33	Molecular distance edge between all tertiary nitrogens	MDEDescriptor	0.0
PaDEL	2D	MLFER_A	Overall or summation solute hydrogen bond acidity	MLFERDescriptor	0.003
PaDEL	2D	MLFER_BH	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	0.8430000000000002
PaDEL	2D	MLFER_BO	Overall or summation solute hydrogen bond basicity	MLFERDescriptor	0.8360000000000001
PaDEL	2D	MLFER_S	Combined dipolarity/polarizability	MLFERDescriptor	1.3130000000000002
PaDEL	2D	MLFER_E	Excessive molar refraction	MLFERDescriptor	0.7220000000000001
PaDEL	2D	MLFER_L	Solute gas-hexadecane partition coefficient	MLFERDescriptor	14.600000000000001
PaDEL	2D	MPC2	Molecular path count of order 2	Path Count Descriptor	38.0
PaDEL	2D	MPC3	Molecular path count of order 3	Path Count Descriptor	45.0
PaDEL	2D	MPC4	Molecular path count of order 4	Path Count Descriptor	52.0
PaDEL	2D	MPC5	Molecular path count of order 5	Path Count Descriptor	58.0
PaDEL	2D	MPC6	Molecular path count of order 6	Path Count Descriptor	56.0
PaDEL	2D	MPC7	Molecular path count of order 7	Path Count Descriptor	58.0
PaDEL	2D	MPC8	Molecular path count of order 8	Path Count Descriptor	58.0
PaDEL	2D	MPC9	Molecular path count of order 9	Path Count Descriptor	59.0
PaDEL	2D	MPC10	Molecular path count of order 10	Path Count Descriptor	56.0
PaDEL	2D	TPC	Total path count (up to order 10)	Path Count Descriptor	544.0
PaDEL	2D	piPC1	Conventional bond order ID number of order 1 (ln(1+x)	Path Count Descriptor	3.6375861597263857
PaDEL	2D	piPC2	Conventional bond order ID number of order 2 (ln(1+x)	Path Count Descriptor	3.960813169597578
PaDEL	2D	piPC3	Conventional bond order ID number of order 3 (ln(1+x)	Path Count Descriptor	4.353498551059343
PaDEL	2D	piPC4	Conventional bond order ID number of order 4 (ln(1+x)	Path Count Descriptor	4.743844580675851
PaDEL	2D	piPC5	Conventional bond order ID number of order 5 (ln(1+x)	Path Count Descriptor	5.128788631552834
PaDEL	2D	piPC6	Conventional bond order ID number of order 6 (ln(1+x)	Path Count Descriptor	5.103670160063445
PaDEL	2D	piPC7	Conventional bond order ID number of order 7 (ln(1+x)	Path Count Descriptor	5.298161104339734
PaDEL	2D	piPC8	Conventional bond order ID number of order 8 (ln(1+x)	Path Count Descriptor	5.253254621911122
PaDEL	2D	piPC9	Conventional bond order ID number of order 9 (ln(1+x)	Path Count Descriptor	5.496783930149806
PaDEL	2D	piPC10	Conventional bond order ID number of order 10 (ln(1+x)	Path Count Descriptor	5.472270673671475
PaDEL	2D	TpiPC	Total conventional bond order (up to order 10) (ln(1+x))	Path Count Descriptor	7.321601831118216
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	2.7787224264705883
PaDEL	2D	PetitjeanNumber	Petitjean number	Petitjean Number Descriptor	0.47368421052631576
PaDEL	2D	nRing	Number of rings	Ring Count Descriptor	1.0
PaDEL	2D	n3Ring	Number of 3-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n4Ring	Number of 4-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n5Ring	Number of 5-membered rings	Ring Count Descriptor	0.0
PaDEL	2D	n6Ring	Number of 6-membered rings	Ring Count Descriptor	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	1.0
PaDEL	2D	nT4Ring	Number of 4-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT5Ring	Number of 5-membered rings (includes counts from fused rings)	Ring Count Descriptor	0.0
PaDEL	2D	nT6Ring	Number of 6-membered rings (includes counts from fused rings)	Ring Count Descriptor	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	0.0
PaDEL	2D	n3HeteroRing	Number of 3-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n4HeteroRing	Number of 4-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n5HeteroRing	Number of 5-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n6HeteroRing	Number of 6-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n7HeteroRing	Number of 7-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n8HeteroRing	Number of 8-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n9HeteroRing	Number of 9-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n10HeteroRing	Number of 10-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n11HeteroRing	Number of 11-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	n12HeteroRing	Number of 12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nG12HeteroRing	Number of >12-membered rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nFHeteroRing	Number of fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF4HeteroRing	Number of 4-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF5HeteroRing	Number of 5-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF6HeteroRing	Number of 6-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF7HeteroRing	Number of 7-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF8HeteroRing	Number of 8-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF9HeteroRing	Number of 9-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF10HeteroRing	Number of 10-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF11HeteroRing	Number of 11-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nF12HeteroRing	Number of 12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nFG12HeteroRing	Number of >12-membered fused rings containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nTHeteroRing	Number of rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT4HeteroRing	Number of 4-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT5HeteroRing	Number of 5-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT6HeteroRing	Number of 6-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT7HeteroRing	Number of 7-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT8HeteroRing	Number of 8-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT9HeteroRing	Number of 9-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT10HeteroRing	Number of 10-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT11HeteroRing	Number of 11-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nT12HeteroRing	Number of 12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nTG12HeteroRing	Number of >12-membered rings (includes counts from fused rings) containing heteroatoms (N, O, P, S, or halogens)	Ring Count Descriptor	0.0
PaDEL	2D	nRotB	Number of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	20.0
PaDEL	2D	RotBFrac	Fraction of rotatable bonds, excluding terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.625
PaDEL	2D	nRotBt	Number of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	24.0
PaDEL	2D	RotBtFrac	Fraction of rotatable bonds, including terminal bonds	PaDEL Rotatable Bonds Count Descriptor	0.75
PaDEL	2D	LipinskiFailures	Number failures of the Lipinski's Rule Of 5	Rule Of Five Descriptor	2
PaDEL	2D	topoRadius	Topological radius (minimum atom eccentricity)	Topological Descriptor	10.0
PaDEL	2D	topoDiameter	Topological diameter (maximum atom eccentricity)	Topological Descriptor	19.0
PaDEL	2D	topoShape	Petitjean topological shape index	Topological Descriptor	0.9
PaDEL	2D	GGI1	Topological charge index of order 1	Topological Charge Descriptor	4.5
PaDEL	2D	GGI2	Topological charge index of order 2	Topological Charge Descriptor	2.8888888888888866
PaDEL	2D	GGI3	Topological charge index of order 3	Topological Charge Descriptor	1.625
PaDEL	2D	GGI4	Topological charge index of order 4	Topological Charge Descriptor	1.182222222222223
PaDEL	2D	GGI5	Topological charge index of order 5	Topological Charge Descriptor	0.9166666666666657
PaDEL	2D	GGI6	Topological charge index of order 6	Topological Charge Descriptor	0.6514285714285719
PaDEL	2D	GGI7	Topological charge index of order 7	Topological Charge Descriptor	0.4756944444444444
PaDEL	2D	GGI8	Topological charge index of order 8	Topological Charge Descriptor	0.3532375913328293
PaDEL	2D	GGI9	Topological charge index of order 9	Topological Charge Descriptor	0.22250000000000011
PaDEL	2D	GGI10	Topological charge index of order 10	Topological Charge Descriptor	0.1650851953882257
PaDEL	2D	JGI1	Mean topological charge index of order 1	Topological Charge Descriptor	0.140625
PaDEL	2D	JGI2	Mean topological charge index of order 2	Topological Charge Descriptor	0.07602339181286544
PaDEL	2D	JGI3	Mean topological charge index of order 3	Topological Charge Descriptor	0.03869047619047619
PaDEL	2D	JGI4	Mean topological charge index of order 4	Topological Charge Descriptor	0.026868686868686886
PaDEL	2D	JGI5	Mean topological charge index of order 5	Topological Charge Descriptor	0.02083333333333331
PaDEL	2D	JGI6	Mean topological charge index of order 6	Topological Charge Descriptor	0.015510204081632664
PaDEL	2D	JGI7	Mean topological charge index of order 7	Topological Charge Descriptor	0.01106266149870801
PaDEL	2D	JGI8	Mean topological charge index of order 8	Topological Charge Descriptor	0.00841041884125784
PaDEL	2D	JGI9	Mean topological charge index of order 9	Topological Charge Descriptor	0.006013513513513516
PaDEL	2D	JGI10	Mean topological charge index of order 10	Topological Charge Descriptor	0.0055028398462741894
PaDEL	2D	JGT	Global topological charge index	Topological Charge Descriptor	0.3712617300932404
PaDEL	2D	SpMax_D	Leading eigenvalue from topological distance matrix	Topological Distance Matrix Descriptor	229.0337939307866
PaDEL	2D	SpDiam_D	Spectral diameter from topological distance matrix	Topological Distance Matrix Descriptor	335.772959222075
PaDEL	2D	SpAD_D	Spectral absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	458.0675878615732
PaDEL	2D	SpMAD_D	Spectral mean absolute deviation from topological distance matrix	Topological Distance Matrix Descriptor	14.314612120674163
PaDEL	2D	EE_D	Estrada-like index from topological distance matrix	Topological Distance Matrix Descriptor	229.0337939307866
PaDEL	2D	VE1_D	Coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	4.996003610813204E-16
PaDEL	2D	VE2_D	Average coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	1.5612511283791264E-17
PaDEL	2D	VE3_D	Logarithmic coefficient sum of the last eigenvector from topological distance matrix	Topological Distance Matrix Descriptor	-112.74471415328264
PaDEL	2D	VR1_D	Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	458.77743029268095
PaDEL	2D	VR2_D	Normalized Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	14.33679469664628
PaDEL	2D	VR3_D	Logarithmic Randic-like eigenvector-based index from topological distance matrix	Topological Distance Matrix Descriptor	19.611408611631184
PaDEL	2D	TopoPSA	Topological polar surface area	TPSADescriptor	52.60000000000001
PaDEL	2D	VABC	Van der Waals volume calculated using the method proposed in [Zhao, Yuan H. and Abraham, Michael H. and Zissimos, Andreas M., Fast Calculation of van der Waals Volume as a Sum of Atomic and Bond Contributions and Its Application to Drug Compounds, The Journal of Organic Chemistry, 2003, 68:7368-7373]	VABCDescriptor	491.56618282251446
PaDEL	2D	VAdjMat	Vertex adjacency information (magnitude)	VAdj Ma Descriptor	6.0
PaDEL	2D	MWC2	Molecular walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.948759890378168
PaDEL	2D	MWC3	Molecular walk count of order 3 (ln(1+x)	Walk Count Descriptor	5.726847747587197
PaDEL	2D	MWC4	Molecular walk count of order 4 (ln(1+x)	Walk Count Descriptor	6.535241271013659
PaDEL	2D	MWC5	Molecular walk count of order 5 (ln(1+x)	Walk Count Descriptor	7.3427791893318455
PaDEL	2D	MWC6	Molecular walk count of order 6 (ln(1+x)	Walk Count Descriptor	8.165932137321585
PaDEL	2D	MWC7	Molecular walk count of order 7 (ln(1+x)	Walk Count Descriptor	8.987821625430815
PaDEL	2D	MWC8	Molecular walk count of order 8 (ln(1+x)	Walk Count Descriptor	9.819507938740854
PaDEL	2D	MWC9	Molecular walk count of order 9 (ln(1+x)	Walk Count Descriptor	10.650388747427439
PaDEL	2D	MWC10	Molecular walk count of order 10 (ln(1+x)	Walk Count Descriptor	11.487987072178377
PaDEL	2D	TWC	Total walk count (up to order 10)	Walk Count Descriptor	137.66526561940995
PaDEL	2D	SRW2	Self-returning walk count of order 2 (ln(1+x)	Walk Count Descriptor	4.174387269895637
PaDEL	2D	SRW3	Self-returning walk count of order 3 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW4	Self-returning walk count of order 4 (ln(1+x)	Walk Count Descriptor	5.37989735354046
PaDEL	2D	SRW5	Self-returning walk count of order 5 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW6	Self-returning walk count of order 6 (ln(1+x)	Walk Count Descriptor	6.774223886357614
PaDEL	2D	SRW7	Self-returning walk count of order 7 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW8	Self-returning walk count of order 8 (ln(1+x)	Walk Count Descriptor	8.26796230533871
PaDEL	2D	SRW9	Self-returning walk count of order 9 (ln(1+x)	Walk Count Descriptor	0.0
PaDEL	2D	SRW10	Self-returning walk count of order 10 (ln(1+x)	Walk Count Descriptor	9.822548610030776
PaDEL	2D	TSRW	Total self-return walk count (up to order 10) (ln(1+x))	Walk Count Descriptor	10.065903976780419
PaDEL	2D	MW	Molecular weight	PaDEL Weight Descriptor	446.3396099520013
PaDEL	2D	AMW	Average molecular weight (Molecular weight / Total number of atoms)	PaDEL Weight Descriptor	5.722302691692325
PaDEL	2D	WTPT-1	Molecular ID	PaDEL Weighted Path Descriptor	62.94955693748365
PaDEL	2D	WTPT-2	Molecular ID / number of atoms	PaDEL Weighted Path Descriptor	1.967173654296364
PaDEL	2D	WTPT-3	Sum of path lengths starting from heteroatoms	PaDEL Weighted Path Descriptor	11.187068127887215
PaDEL	2D	WTPT-4	Sum of path lengths starting from oxygens	PaDEL Weighted Path Descriptor	11.187068127887215
PaDEL	2D	WTPT-5	Sum of path lengths starting from nitrogens	PaDEL Weighted Path Descriptor	0.0
PaDEL	2D	WPATH	Weiner path number	Wiener Numbers Descriptor	3508.0
PaDEL	2D	WPOL	Weiner polarity number	Wiener Numbers Descriptor	42.0
PaDEL	2D	XLogP	XLogP	XLog PDescriptor	11.318000000000003
PaDEL	2D	Zagreb	Sum of the squares of atom degree over all heavy atoms i	Zagreb Index Descriptor	140.0
Pybel	1D	abonds	Number of aromatic bonds	Constitutional descriptor	6.0
Pybel	1D	atoms	Number of atoms	Constitutional descriptor	32.0
Pybel	1D	bonds	Number of bonds	Constitutional descriptor	32.0
Pybel	1D	dbonds	Number of double bonds	Constitutional descriptor	2.0
Pybel	1D	HBA1	Number of Hydrogen Bond Acceptors 1 (JoelLib)	Constitutional descriptor	4.0
Pybel	1D	HBA2	Number of Hydrogen Bond Acceptors 2 (JoelLib)	Constitutional descriptor	4.0
Pybel	1D	HBD	Number of Hydrogen Bond Donors (JoelLib)	Constitutional descriptor	0.0
Pybel	2D	logP	octanol/water partition coefficient	Molecular property descriptor	7.993400000000001
Pybel	2D	MR	molar refractivity	Molecular property descriptor	135.52700000000004
Pybel	2D	MW	Molecular weight	PaDEL Weight descriptor	446.66243999999966
Pybel	1D	nF	Number of Fluorine Atoms	Constitutional descriptor	0.0
Pybel	1D	sbonds	Number of single bonds	Constitutional descriptor	24.0
Pybel	1D	tbonds	Number of triple bonds	Constitutional descriptor	0.0
Pybel	2D	TPSA	Topological polar surface area	Molecular property descriptor	52.60000000000001

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

Bis(2-propylheptyl)phthalate

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