Tool	Type	Descriptor	Description	"Descriptor class"	Result
Pybel	2D	HBA1	"Number of Hydrogen Bond Acceptors 1 (JoelLib)"	"Constitutional descriptor"	2.0
Pybel	2D	HBA2	"Number of Hydrogen Bond Acceptors 2 (JoelLib)"	"Constitutional descriptor"	2.0
Pybel	2D	HBD	"Number of Hydrogen Bond Donors (JoelLib)"	"Constitutional descriptor"	0.0
Pybel	2D	MR	"molar refractivity"	"Molecular property descriptor"	0.0
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight descriptor"	172.18001999999998
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight Descriptor"	172.18001999999998
Pybel	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	0.0
Pybel	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	0.0
Pybel	2D	abonds	"Number of aromatic bonds"	"Constitutional descriptor"	"Not available"
Pybel	2D	atoms	"Number of atoms"	"Constitutional descriptor"	"Not available"
Pybel	2D	bonds	"Number of bonds"	"Constitutional descriptor"	"Not available"
Pybel	2D	dbonds	"Number of double bonds"	"Constitutional descriptor"	"Not available"
Pybel	2D	logP	"octanol/water partition coefficient"	"Molecular property descriptor"	0.0
Pybel	2D	nF	"Number of Fluorine Atoms"	"Constitutional descriptor"	0.0
Pybel	2D	nF	"Number of fluorine atoms"	"Atom Count Descriptor"	0.0
Pybel	2D	sbonds	"Number of single bonds"	"Constitutional descriptor"	"Not available"
Pybel	2D	tbonds	"Number of triple bonds"	"Constitutional descriptor"	"Not available"
PaDEL	3D	Ae	"A total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	15.466522255140054
PaDEL	3D	Ai	"A total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	16.71645596429554
PaDEL	3D	Am	"A total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	8.671237766531567
PaDEL	3D	Ap	"A total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	10.05661514137711
PaDEL	3D	As	"A total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	15.523827597034588
PaDEL	3D	Au	"A total size index / unweighted"	"PaDEL WHIM Descriptor"	15.328247375203633
PaDEL	3D	Av	"A total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	9.43463183201894
PaDEL	3D	DPSA-1	"Difference of PPSA-1 and PNSA-1"	CPSADescriptor	105.5915388998
PaDEL	3D	DPSA-2	"Difference of FPSA-2 and PNSA-2"	CPSADescriptor	427.2833658586479
PaDEL	3D	DPSA-3	"Difference of PPSA-3 and PNSA-3"	CPSADescriptor	50.91319568516592
PaDEL	3D	De	"D total accessibility index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.1281500387686567
PaDEL	3D	Di	"D total accessibility index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.241311061970015
PaDEL	3D	Dm	"D total accessibility index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6452082784222084
PaDEL	3D	Dp	"D total accessibility index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.7246783934229215
PaDEL	3D	Ds	"D total accessibility index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.1318374623124394
PaDEL	3D	Du	"D total accessibility index / unweighted"	"PaDEL WHIM Descriptor"	1.132255600997663
PaDEL	3D	Dv	"D total accessibility index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.6666267433565597
PaDEL	3D	E1e	"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5086565362929737
PaDEL	3D	E1i	"1st component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5949376996214154
PaDEL	3D	E1m	"1st component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.1979306390693591
PaDEL	3D	E1p	"1st component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3894932036511359
PaDEL	3D	E1s	"1st component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5094072903292053
PaDEL	3D	E1u	"1st component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5557182451105381
PaDEL	3D	E1v	"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.3138042464478423
PaDEL	3D	E2e	"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5363294154275464
PaDEL	3D	E2i	"2nd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5313818566500887
PaDEL	3D	E2m	"2nd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.4458379926891729
PaDEL	3D	E2p	"2nd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3060300287929085
PaDEL	3D	E2s	"2nd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5396895895783562
PaDEL	3D	E2u	"2nd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.4812976271428501
PaDEL	3D	E2v	"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.33835452340021
PaDEL	3D	E3e	"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.0831640870481364
PaDEL	3D	E3i	"3rd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.1149915056985109
PaDEL	3D	E3m	"3rd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.0014396466636763
PaDEL	3D	E3p	"3rd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.029155160978877
PaDEL	3D	E3s	"3rd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.0827405824048778
PaDEL	3D	E3u	"3rd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.0952397287442748
PaDEL	3D	E3v	"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.0144679735085073
PaDEL	3D	FNSA-1	"PNSA-1 / total molecular surface area"	CPSADescriptor	0.3957524374788471
PaDEL	3D	FNSA-2	"PNSA-2 / total molecular surface area"	CPSADescriptor	-0.3338922740516142
PaDEL	3D	FNSA-3	"PNSA-3 / total molecular surface area"	CPSADescriptor	-0.0544591529284987
PaDEL	3D	FPSA-1	"PPSA-1 / total molecular surface area"	CPSADescriptor	0.6042475625211529
PaDEL	3D	FPSA-2	"PPSA-2 / total molecular surface area"	CPSADescriptor	0.5097974734548956
PaDEL	3D	FPSA-3	"PPSA-3 / total molecular surface area"	CPSADescriptor	0.0460711851202268
PaDEL	3D	GRAV-1	"Gravitational index of heavy atoms "	"Gravitational Index Descriptor"	1106.6112434727445
PaDEL	3D	GRAV-2	"Square root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	33.26576684029311
PaDEL	3D	GRAV-3	"Cube root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	10.343440633604162
PaDEL	3D	GRAV-4	"Gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	2114.8993530002035
PaDEL	3D	GRAV-5	"Square root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	45.98803488952538
PaDEL	3D	GRAV-6	"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	12.83600570505257
PaDEL	3D	GRAVH-1	"Gravitational index - hydrogens included "	"Gravitational Index Descriptor"	1187.4798455412583
PaDEL	3D	GRAVH-2	"Square root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	34.45982944736173
PaDEL	3D	GRAVH-3	"Cube root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	10.589499051012918
PaDEL	3D	Ke	"K global shape index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5624325236619413
PaDEL	3D	Ki	"K global shape index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5866268697335004
PaDEL	3D	Km	"K global shape index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.497715133904375
PaDEL	3D	Kp	"K global shape index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.6096163207641832
PaDEL	3D	Ks	"K global shape index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5617343108446459
PaDEL	3D	Ku	"K global shape index / unweighted"	"PaDEL WHIM Descriptor"	0.5918525214473843
PaDEL	3D	Kv	"K global shape index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.56399578867173
PaDEL	3D	L1e	"1st component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	6.093990188670489
PaDEL	3D	L1i	"1st component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	6.589023246671408
PaDEL	3D	L1m	"1st component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	3.799046874159081
PaDEL	3D	L1p	"1st component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	5.326138886285163
PaDEL	3D	L1s	"1st component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	6.098505052896352
PaDEL	3D	L1u	"1st component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	6.367188671081895
PaDEL	3D	L1v	"1st component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	4.783867864618877
PaDEL	3D	L2e	"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	2.439492609293102
PaDEL	3D	L2i	"2nd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	2.4238710463968616
PaDEL	3D	L2m	"2nd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	2.267697382408813
PaDEL	3D	L2p	"2nd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.8321847255868609
PaDEL	3D	L2s	"2nd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	2.447193613734471
PaDEL	3D	L2u	"2nd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	2.3048531042513103
PaDEL	3D	L2v	"2nd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	1.9309932988587204
PaDEL	3D	L3e	"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.0703438728343095
PaDEL	3D	L3i	"3rd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.0827163027115759
PaDEL	3D	L3m	"3rd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.0092552301494905
PaDEL	3D	L3p	"3rd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.0416500906827888
PaDEL	3D	L3s	"3rd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.0701645355926914
PaDEL	3D	L3u	"3rd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.0752778662994471
PaDEL	3D	L3v	"3rd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.0293401513475638
PaDEL	3D	LOBMAX	"The maximum L/B ratio "	"Length Over Breadth Descriptor"	1.3491160393798125
PaDEL	3D	LOBMIN	"The L/B ratio for the rotation that results in the minimum area"	"Length Over Breadth Descriptor"	1.1531873212770527
PaDEL	3D	MOMI-R	"Radius of gyration "	"Moment Of Inertia Descriptor"	4.8442018842139385
PaDEL	3D	MOMI-X	"Moment of inertia along X axis "	"Moment Of Inertia Descriptor"	1040.3572053803389
PaDEL	3D	MOMI-XY	"X/Y "	"Moment Of Inertia Descriptor"	1.5922761057393815
PaDEL	3D	MOMI-XZ	"X/Z "	"Moment Of Inertia Descriptor"	2.66644491759174
PaDEL	3D	MOMI-Y	"Moment of inertia along Y axis "	"Moment Of Inertia Descriptor"	653.3773895308461
PaDEL	3D	MOMI-YZ	"Y/Z "	"Moment Of Inertia Descriptor"	1.6746121529931286
PaDEL	3D	MOMI-Z	"Moment of inertia along Z axis "	"Moment Of Inertia Descriptor"	390.1663966566993
PaDEL	3D	P1e	"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.7082883491079609
PaDEL	3D	P1i	"1st component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.7244179131556668
PaDEL	3D	P1m	"1st component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6252546404034592
PaDEL	3D	P1p	"1st component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.7397442138427888
PaDEL	3D	P1s	"1st component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.7078228738964305
PaDEL	3D	P1u	"1st component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.7279016809649228
PaDEL	3D	P1v	"1st component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.7093305257811533
PaDEL	3D	P2e	"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.2835357687496125
PaDEL	3D	P2i	"2nd component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.2664879966960637
PaDEL	3D	P2m	"2nd component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.3732221155327908
PaDEL	3D	P2p	"2nd component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2544710302117819
PaDEL	3D	P2s	"2nd component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.284033480603884
PaDEL	3D	P2u	"2nd component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.2634924981226727
PaDEL	3D	P2v	"2nd component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.2863190478335803
PaDEL	3D	PNSA-1	"Partial negative surface area -- sum of surface area on negative parts of molecule"	CPSADescriptor	200.4272708451055
PaDEL	3D	PNSA-2	"Partial negative surface area * total negative charge on the molecule"	CPSADescriptor	-169.0984335327259
PaDEL	3D	PNSA-3	"Charge weighted partial negative surface area"	CPSADescriptor	-27.5806245528902
PaDEL	3D	PPSA-1	"Partial positive surface area -- sum of surface area on positive parts of molecule"	CPSADescriptor	306.0188097449055
PaDEL	3D	PPSA-2	"Partial positive surface area * total positive charge on the molecule "	CPSADescriptor	258.18493232592203
PaDEL	3D	PPSA-3	"Charge weighted partial positive surface area"	CPSADescriptor	23.332571132275724
PaDEL	3D	RDF100e	"Radial distribution function - 100 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.26363530630347e-123
PaDEL	3D	RDF100i	"Radial distribution function - 100 / weighted by relative first ionization potential"	RDFDescriptor	2.0683844826687515e-123
PaDEL	3D	RDF100m	"Radial distribution function - 100 / weighted by relative mass"	RDFDescriptor	9.988851423689488e-126
PaDEL	3D	RDF100p	"Radial distribution function - 100 / weighted by relative polarizabilities"	RDFDescriptor	2.261007196842304e-124
PaDEL	3D	RDF100s	"Radial distribution function - 100 / weighted by relative I-state"	RDFDescriptor	4.1506970163705125e-124
PaDEL	3D	RDF100u	"Radial distribution function - 100 / unweighted"	RDFDescriptor	1.4182501008186119e-123
PaDEL	3D	RDF100v	"Radial distribution function - 100 / weighted by relative van der Waals volumes"	RDFDescriptor	1.0409153327977327e-124
PaDEL	3D	RDF105e	"Radial distribution function - 105 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.590706583411111e-207
PaDEL	3D	RDF105i	"Radial distribution function - 105 / weighted by relative first ionization potential"	RDFDescriptor	2.603751887268341e-207
PaDEL	3D	RDF105m	"Radial distribution function - 105 / weighted by relative mass"	RDFDescriptor	1.2574301810907453e-209
PaDEL	3D	RDF105p	"Radial distribution function - 105 / weighted by relative polarizabilities"	RDFDescriptor	2.8462318322508226e-208
PaDEL	3D	RDF105s	"Radial distribution function - 105 / weighted by relative I-state"	RDFDescriptor	5.225036873178178e-208
PaDEL	3D	RDF105u	"Radial distribution function - 105 / unweighted"	RDFDescriptor	1.7853408820106518e-207
PaDEL	3D	RDF105v	"Radial distribution function - 105 / weighted by relative van der Waals volumes"	RDFDescriptor	1.310339197073109e-208
PaDEL	3D	RDF10e	"Radial distribution function - 010 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.4055995701386688
PaDEL	3D	RDF10i	"Radial distribution function - 010 / weighted by relative first ionization potential"	RDFDescriptor	4.350986222533343
PaDEL	3D	RDF10m	"Radial distribution function - 010 / weighted by relative mass"	RDFDescriptor	0.3178618382406739
PaDEL	3D	RDF10p	"Radial distribution function - 010 / weighted by relative polarizabilities"	RDFDescriptor	1.4395491711400727
PaDEL	3D	RDF10s	"Radial distribution function - 010 / weighted by relative I-state"	RDFDescriptor	2.143957896026737
PaDEL	3D	RDF10u	"Radial distribution function - 010 / unweighted"	RDFDescriptor	3.6028532562259645
PaDEL	3D	RDF10v	"Radial distribution function - 010 / weighted by relative van der Waals volumes"	RDFDescriptor	0.9815801190292603
PaDEL	3D	RDF110e	"Radial distribution function - 110 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.8621960033e-313
PaDEL	3D	RDF110i	"Radial distribution function - 110 / weighted by relative first ionization potential"	RDFDescriptor	6.32184479363e-313
PaDEL	3D	RDF110m	"Radial distribution function - 110 / weighted by relative mass"	RDFDescriptor	3.053009193e-315
PaDEL	3D	RDF110p	"Radial distribution function - 110 / weighted by relative polarizabilities"	RDFDescriptor	6.9105800664e-314
PaDEL	3D	RDF110s	"Radial distribution function - 110 / weighted by relative I-state"	RDFDescriptor	1.26862595146e-313
PaDEL	3D	RDF110u	"Radial distribution function - 110 / unweighted"	RDFDescriptor	4.33476323723e-313
PaDEL	3D	RDF110v	"Radial distribution function - 110 / weighted by relative van der Waals volumes"	RDFDescriptor	3.1814709658e-314
PaDEL	3D	RDF115e	"Radial distribution function - 115 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF115i	"Radial distribution function - 115 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF115m	"Radial distribution function - 115 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF115p	"Radial distribution function - 115 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF115s	"Radial distribution function - 115 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF115u	"Radial distribution function - 115 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF115v	"Radial distribution function - 115 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF120e	"Radial distribution function - 120 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF120i	"Radial distribution function - 120 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF120m	"Radial distribution function - 120 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF120p	"Radial distribution function - 120 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF120s	"Radial distribution function - 120 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF120u	"Radial distribution function - 120 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF120v	"Radial distribution function - 120 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF125e	"Radial distribution function - 125 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF125i	"Radial distribution function - 125 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF125m	"Radial distribution function - 125 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF125p	"Radial distribution function - 125 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF125s	"Radial distribution function - 125 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF125u	"Radial distribution function - 125 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF125v	"Radial distribution function - 125 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF130e	"Radial distribution function - 130 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF130i	"Radial distribution function - 130 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF130m	"Radial distribution function - 130 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF130p	"Radial distribution function - 130 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF130s	"Radial distribution function - 130 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF130u	"Radial distribution function - 130 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF130v	"Radial distribution function - 130 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF135e	"Radial distribution function - 135 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF135i	"Radial distribution function - 135 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF135m	"Radial distribution function - 135 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF135p	"Radial distribution function - 135 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF135s	"Radial distribution function - 135 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF135u	"Radial distribution function - 135 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF135v	"Radial distribution function - 135 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF140e	"Radial distribution function - 140 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF140i	"Radial distribution function - 140 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF140m	"Radial distribution function - 140 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF140p	"Radial distribution function - 140 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF140s	"Radial distribution function - 140 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF140u	"Radial distribution function - 140 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF140v	"Radial distribution function - 140 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF145e	"Radial distribution function - 145 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF145i	"Radial distribution function - 145 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF145m	"Radial distribution function - 145 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF145p	"Radial distribution function - 145 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF145s	"Radial distribution function - 145 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF145u	"Radial distribution function - 145 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF145v	"Radial distribution function - 145 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF150e	"Radial distribution function - 150 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF150i	"Radial distribution function - 150 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF150m	"Radial distribution function - 150 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF150p	"Radial distribution function - 150 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF150s	"Radial distribution function - 150 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF150u	"Radial distribution function - 150 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF150v	"Radial distribution function - 150 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF155e	"Radial distribution function - 155 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF155i	"Radial distribution function - 155 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF155m	"Radial distribution function - 155 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF155p	"Radial distribution function - 155 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF155s	"Radial distribution function - 155 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF155u	"Radial distribution function - 155 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF155v	"Radial distribution function - 155 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF15e	"Radial distribution function - 015 / weighted by relative Sanderson electronegativities"	RDFDescriptor	6.951750812786551
PaDEL	3D	RDF15i	"Radial distribution function - 015 / weighted by relative first ionization potential"	RDFDescriptor	6.95275286272879
PaDEL	3D	RDF15m	"Radial distribution function - 015 / weighted by relative mass"	RDFDescriptor	6.949989806606802
PaDEL	3D	RDF15p	"Radial distribution function - 015 / weighted by relative polarizabilities"	RDFDescriptor	6.949386242001065
PaDEL	3D	RDF15s	"Radial distribution function - 015 / weighted by relative I-state"	RDFDescriptor	6.455022116279343
PaDEL	3D	RDF15u	"Radial distribution function - 015 / unweighted"	RDFDescriptor	6.951615887013454
PaDEL	3D	RDF15v	"Radial distribution function - 015 / weighted by relative van der Waals volumes"	RDFDescriptor	6.949464584017262
PaDEL	3D	RDF20e	"Radial distribution function - 020 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.3355471537570718
PaDEL	3D	RDF20i	"Radial distribution function - 020 / weighted by relative first ionization potential"	RDFDescriptor	1.7138714374676602
PaDEL	3D	RDF20m	"Radial distribution function - 020 / weighted by relative mass"	RDFDescriptor	0.1175823988029341
PaDEL	3D	RDF20p	"Radial distribution function - 020 / weighted by relative polarizabilities"	RDFDescriptor	0.5613951013178327
PaDEL	3D	RDF20s	"Radial distribution function - 020 / weighted by relative I-state"	RDFDescriptor	0.7513714872714
PaDEL	3D	RDF20u	"Radial distribution function - 020 / unweighted"	RDFDescriptor	1.4158047745800937
PaDEL	3D	RDF20v	"Radial distribution function - 020 / weighted by relative van der Waals volumes"	RDFDescriptor	0.3803512562015125
PaDEL	3D	RDF25e	"Radial distribution function - 025 / weighted by relative Sanderson electronegativities"	RDFDescriptor	18.87059107509604
PaDEL	3D	RDF25i	"Radial distribution function - 025 / weighted by relative first ionization potential"	RDFDescriptor	21.043478513276693
PaDEL	3D	RDF25m	"Radial distribution function - 025 / weighted by relative mass"	RDFDescriptor	13.389547692675906
PaDEL	3D	RDF25p	"Radial distribution function - 025 / weighted by relative polarizabilities"	RDFDescriptor	13.638251410808849
PaDEL	3D	RDF25s	"Radial distribution function - 025 / weighted by relative I-state"	RDFDescriptor	19.4853140785116
PaDEL	3D	RDF25u	"Radial distribution function - 025 / unweighted"	RDFDescriptor	18.44398083068557
PaDEL	3D	RDF25v	"Radial distribution function - 025 / weighted by relative van der Waals volumes"	RDFDescriptor	13.482647170629162
PaDEL	3D	RDF30e	"Radial distribution function - 030 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.1482209257976386
PaDEL	3D	RDF30i	"Radial distribution function - 030 / weighted by relative first ionization potential"	RDFDescriptor	1.1851354739406423
PaDEL	3D	RDF30m	"Radial distribution function - 030 / weighted by relative mass"	RDFDescriptor	0.9672876891236274
PaDEL	3D	RDF30p	"Radial distribution function - 030 / weighted by relative polarizabilities"	RDFDescriptor	0.940431842735012
PaDEL	3D	RDF30s	"Radial distribution function - 030 / weighted by relative I-state"	RDFDescriptor	1.255825363338482
PaDEL	3D	RDF30u	"Radial distribution function - 030 / unweighted"	RDFDescriptor	1.1130221927103856
PaDEL	3D	RDF30v	"Radial distribution function - 030 / weighted by relative van der Waals volumes"	RDFDescriptor	0.9433888415858596
PaDEL	3D	RDF35e	"Radial distribution function - 035 / weighted by relative Sanderson electronegativities"	RDFDescriptor	9.804195651886468
PaDEL	3D	RDF35i	"Radial distribution function - 035 / weighted by relative first ionization potential"	RDFDescriptor	12.19450237086471
PaDEL	3D	RDF35m	"Radial distribution function - 035 / weighted by relative mass"	RDFDescriptor	3.06936101023133
PaDEL	3D	RDF35p	"Radial distribution function - 035 / weighted by relative polarizabilities"	RDFDescriptor	3.5813132052897942
PaDEL	3D	RDF35s	"Radial distribution function - 035 / weighted by relative I-state"	RDFDescriptor	10.568148835689025
PaDEL	3D	RDF35u	"Radial distribution function - 035 / unweighted"	RDFDescriptor	9.705133246793803
PaDEL	3D	RDF35v	"Radial distribution function - 035 / weighted by relative van der Waals volumes"	RDFDescriptor	3.1124208139749885
PaDEL	3D	RDF40e	"Radial distribution function - 040 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.7493001140720943
PaDEL	3D	RDF40i	"Radial distribution function - 040 / weighted by relative first ionization potential"	RDFDescriptor	4.327354735320363
PaDEL	3D	RDF40m	"Radial distribution function - 040 / weighted by relative mass"	RDFDescriptor	1.4806935680970903
PaDEL	3D	RDF40p	"Radial distribution function - 040 / weighted by relative polarizabilities"	RDFDescriptor	1.744012908042406
PaDEL	3D	RDF40s	"Radial distribution function - 040 / weighted by relative I-state"	RDFDescriptor	4.218584859124828
PaDEL	3D	RDF40u	"Radial distribution function - 040 / unweighted"	RDFDescriptor	3.6014064701469115
PaDEL	3D	RDF40v	"Radial distribution function - 040 / weighted by relative van der Waals volumes"	RDFDescriptor	1.5918504890049536
PaDEL	3D	RDF45e	"Radial distribution function - 045 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.853633175877032
PaDEL	3D	RDF45i	"Radial distribution function - 045 / weighted by relative first ionization potential"	RDFDescriptor	4.714768889042475
PaDEL	3D	RDF45m	"Radial distribution function - 045 / weighted by relative mass"	RDFDescriptor	0.6174212100358333
PaDEL	3D	RDF45p	"Radial distribution function - 045 / weighted by relative polarizabilities"	RDFDescriptor	1.4823932001763305
PaDEL	3D	RDF45s	"Radial distribution function - 045 / weighted by relative I-state"	RDFDescriptor	3.4465067638568736
PaDEL	3D	RDF45u	"Radial distribution function - 045 / unweighted"	RDFDescriptor	3.7562938922021214
PaDEL	3D	RDF45v	"Radial distribution function - 045 / weighted by relative van der Waals volumes"	RDFDescriptor	1.1618865126695297
PaDEL	3D	RDF50e	"Radial distribution function - 050 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.9810002154491
PaDEL	3D	RDF50i	"Radial distribution function - 050 / weighted by relative first ionization potential"	RDFDescriptor	9.940195868852888
PaDEL	3D	RDF50m	"Radial distribution function - 050 / weighted by relative mass"	RDFDescriptor	5.786975356406822
PaDEL	3D	RDF50p	"Radial distribution function - 050 / weighted by relative polarizabilities"	RDFDescriptor	4.864284430315496
PaDEL	3D	RDF50s	"Radial distribution function - 050 / weighted by relative I-state"	RDFDescriptor	13.874294049930835
PaDEL	3D	RDF50u	"Radial distribution function - 050 / unweighted"	RDFDescriptor	8.399816199217204
PaDEL	3D	RDF50v	"Radial distribution function - 050 / weighted by relative van der Waals volumes"	RDFDescriptor	5.000740273705518
PaDEL	3D	RDF55e	"Radial distribution function - 055 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.987536186251189
PaDEL	3D	RDF55i	"Radial distribution function - 055 / weighted by relative first ionization potential"	RDFDescriptor	3.4587814243686137
PaDEL	3D	RDF55m	"Radial distribution function - 055 / weighted by relative mass"	RDFDescriptor	0.4118312189797102
PaDEL	3D	RDF55p	"Radial distribution function - 055 / weighted by relative polarizabilities"	RDFDescriptor	0.5420845716081931
PaDEL	3D	RDF55s	"Radial distribution function - 055 / weighted by relative I-state"	RDFDescriptor	5.546916523634785
PaDEL	3D	RDF55u	"Radial distribution function - 055 / unweighted"	RDFDescriptor	2.428772464854893
PaDEL	3D	RDF55v	"Radial distribution function - 055 / weighted by relative van der Waals volumes"	RDFDescriptor	0.52615956152627
PaDEL	3D	RDF60e	"Radial distribution function - 060 / weighted by relative Sanderson electronegativities"	RDFDescriptor	4.451208822828575
PaDEL	3D	RDF60i	"Radial distribution function - 060 / weighted by relative first ionization potential"	RDFDescriptor	5.8475794691316
PaDEL	3D	RDF60m	"Radial distribution function - 060 / weighted by relative mass"	RDFDescriptor	0.3319916029543751
PaDEL	3D	RDF60p	"Radial distribution function - 060 / weighted by relative polarizabilities"	RDFDescriptor	1.2753987172222732
PaDEL	3D	RDF60s	"Radial distribution function - 060 / weighted by relative I-state"	RDFDescriptor	3.904824422037874
PaDEL	3D	RDF60u	"Radial distribution function - 060 / unweighted"	RDFDescriptor	4.390601991904317
PaDEL	3D	RDF60v	"Radial distribution function - 060 / weighted by relative van der Waals volumes"	RDFDescriptor	0.9066730290869478
PaDEL	3D	RDF65e	"Radial distribution function - 065 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.696844105192296
PaDEL	3D	RDF65i	"Radial distribution function - 065 / weighted by relative first ionization potential"	RDFDescriptor	3.3479489569446224
PaDEL	3D	RDF65m	"Radial distribution function - 065 / weighted by relative mass"	RDFDescriptor	0.5739429587304719
PaDEL	3D	RDF65p	"Radial distribution function - 065 / weighted by relative polarizabilities"	RDFDescriptor	1.352340369398373
PaDEL	3D	RDF65s	"Radial distribution function - 065 / weighted by relative I-state"	RDFDescriptor	1.874163509721305
PaDEL	3D	RDF65u	"Radial distribution function - 065 / unweighted"	RDFDescriptor	2.8352981752664568
PaDEL	3D	RDF65v	"Radial distribution function - 065 / weighted by relative van der Waals volumes"	RDFDescriptor	1.035489857304771
PaDEL	3D	RDF70e	"Radial distribution function - 070 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.6683970322946235
PaDEL	3D	RDF70i	"Radial distribution function - 070 / weighted by relative first ionization potential"	RDFDescriptor	3.775523805250027
PaDEL	3D	RDF70m	"Radial distribution function - 070 / weighted by relative mass"	RDFDescriptor	0.1553045000161293
PaDEL	3D	RDF70p	"Radial distribution function - 070 / weighted by relative polarizabilities"	RDFDescriptor	0.8818389806663609
PaDEL	3D	RDF70s	"Radial distribution function - 070 / weighted by relative I-state"	RDFDescriptor	1.3596794163060153
PaDEL	3D	RDF70u	"Radial distribution function - 070 / unweighted"	RDFDescriptor	2.8906072049447284
PaDEL	3D	RDF70v	"Radial distribution function - 070 / weighted by relative van der Waals volumes"	RDFDescriptor	0.5588556535835283
PaDEL	3D	RDF75e	"Radial distribution function - 075 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.2092834343834523
PaDEL	3D	RDF75i	"Radial distribution function - 075 / weighted by relative first ionization potential"	RDFDescriptor	0.3218232228252226
PaDEL	3D	RDF75m	"Radial distribution function - 075 / weighted by relative mass"	RDFDescriptor	0.0063549566599315
PaDEL	3D	RDF75p	"Radial distribution function - 075 / weighted by relative polarizabilities"	RDFDescriptor	0.0516100173716216
PaDEL	3D	RDF75s	"Radial distribution function - 075 / weighted by relative I-state"	RDFDescriptor	0.0856668956875065
PaDEL	3D	RDF75u	"Radial distribution function - 075 / unweighted"	RDFDescriptor	0.2312382054830869
PaDEL	3D	RDF75v	"Radial distribution function - 075 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0291144243074929
PaDEL	3D	RDF80e	"Radial distribution function - 080 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.239009539297022
PaDEL	3D	RDF80i	"Radial distribution function - 080 / weighted by relative first ionization potential"	RDFDescriptor	3.6649214948870967
PaDEL	3D	RDF80m	"Radial distribution function - 080 / weighted by relative mass"	RDFDescriptor	0.0177005463652155
PaDEL	3D	RDF80p	"Radial distribution function - 080 / weighted by relative polarizabilities"	RDFDescriptor	0.4006277726129117
PaDEL	3D	RDF80s	"Radial distribution function - 080 / weighted by relative I-state"	RDFDescriptor	0.735458928120561
PaDEL	3D	RDF80u	"Radial distribution function - 080 / unweighted"	RDFDescriptor	2.5129671601480523
PaDEL	3D	RDF80v	"Radial distribution function - 080 / weighted by relative van der Waals volumes"	RDFDescriptor	0.1844414594462159
PaDEL	3D	RDF85e	"Radial distribution function - 085 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0326116181769946
PaDEL	3D	RDF85i	"Radial distribution function - 085 / weighted by relative first ionization potential"	RDFDescriptor	0.0533804054504745
PaDEL	3D	RDF85m	"Radial distribution function - 085 / weighted by relative mass"	RDFDescriptor	0.000257790049891
PaDEL	3D	RDF85p	"Radial distribution function - 085 / weighted by relative polarizabilities"	RDFDescriptor	0.0058351569500346
PaDEL	3D	RDF85s	"Radial distribution function - 085 / weighted by relative I-state"	RDFDescriptor	0.0107120262935861
PaDEL	3D	RDF85u	"Radial distribution function - 085 / unweighted"	RDFDescriptor	0.0366018823126117
PaDEL	3D	RDF85v	"Radial distribution function - 085 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0026863710770381
PaDEL	3D	RDF90e	"Radial distribution function - 090 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.721538342343078e-21
PaDEL	3D	RDF90i	"Radial distribution function - 090 / weighted by relative first ionization potential"	RDFDescriptor	9.365313762018788e-21
PaDEL	3D	RDF90m	"Radial distribution function - 090 / weighted by relative mass"	RDFDescriptor	4.522791990023926e-23
PaDEL	3D	RDF90p	"Radial distribution function - 090 / weighted by relative polarizabilities"	RDFDescriptor	1.0237478570371726e-21
PaDEL	3D	RDF90s	"Radial distribution function - 090 / weighted by relative I-state"	RDFDescriptor	1.879369150905126e-21
PaDEL	3D	RDF90u	"Radial distribution function - 090 / unweighted"	RDFDescriptor	6.421609376049562e-21
PaDEL	3D	RDF90v	"Radial distribution function - 090 / weighted by relative van der Waals volumes"	RDFDescriptor	4.713097962700283e-22
PaDEL	3D	RDF95e	"Radial distribution function - 095 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.936106886823857e-61
PaDEL	3D	RDF95i	"Radial distribution function - 095 / weighted by relative first ionization potential"	RDFDescriptor	3.169121202548006e-61
PaDEL	3D	RDF95m	"Radial distribution function - 095 / weighted by relative mass"	RDFDescriptor	1.5304640457886195e-63
PaDEL	3D	RDF95p	"Radial distribution function - 095 / weighted by relative polarizabilities"	RDFDescriptor	3.4642523702272943e-62
PaDEL	3D	RDF95s	"Radial distribution function - 095 / weighted by relative I-state"	RDFDescriptor	6.3595825776842005e-62
PaDEL	3D	RDF95u	"Radial distribution function - 095 / unweighted"	RDFDescriptor	2.173003376635713e-61
PaDEL	3D	RDF95v	"Radial distribution function - 095 / weighted by relative van der Waals volumes"	RDFDescriptor	1.5948615351099128e-62
PaDEL	3D	RHSA	"THSA / total molecular surface area "	CPSADescriptor	0.8458659845372973
PaDEL	3D	RNCG	"Relative negative charge -- most negative charge / total negative charge"	CPSADescriptor	0.3422782385538543
PaDEL	3D	RNCS	"Relative negative charge surface area -- most negative surface area * RNCG"	CPSADescriptor	15.401359095074076
PaDEL	3D	RPCG	"Relative positive charge -- most positive charge / total positive charge"	CPSADescriptor	0.2243188348197736
PaDEL	3D	RPCS	"Relative positive charge surface area -- most positive surface area * RPCG"	CPSADescriptor	6.7017986094187
PaDEL	3D	RPSA	"TPSA / total molecular surface area "	CPSADescriptor	0.1541340154627026
PaDEL	3D	TDB10e	"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10i	"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10m	"3D topological distance based autocorrelation - lag 10 / weighted by mass"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10p	"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10r	"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10s	"3D topological distance based autocorrelation - lag 10 / weighted by I-state"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10u	"3D topological distance based autocorrelation - lag 10 / unweighted"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB10v	"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB1e	"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	9.809782059579035
PaDEL	3D	TDB1i	"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential"	Autocorrelation3DDescriptor	176.48795027697767
PaDEL	3D	TDB1m	"3D topological distance based autocorrelation - lag 1 / weighted by mass"	Autocorrelation3DDescriptor	138.5452707049994
PaDEL	3D	TDB1p	"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.762157865041165
PaDEL	3D	TDB1r	"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.5865904008428733
PaDEL	3D	TDB1s	"3D topological distance based autocorrelation - lag 1 / weighted by I-state"	Autocorrelation3DDescriptor	4.667298406809267
PaDEL	3D	TDB1u	"3D topological distance based autocorrelation - lag 1 / unweighted"	Autocorrelation3DDescriptor	1.2863257706360864
PaDEL	3D	TDB1v	"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	408.9833358864108
PaDEL	3D	TDB2e	"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	17.426933407626322
PaDEL	3D	TDB2i	"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential"	Autocorrelation3DDescriptor	325.6214211022585
PaDEL	3D	TDB2m	"3D topological distance based autocorrelation - lag 2 / weighted by mass"	Autocorrelation3DDescriptor	218.18644868582828
PaDEL	3D	TDB2p	"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities"	Autocorrelation3DDescriptor	4.341990764998689
PaDEL	3D	TDB2r	"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.9445910818005204
PaDEL	3D	TDB2s	"3D topological distance based autocorrelation - lag 2 / weighted by I-state"	Autocorrelation3DDescriptor	8.410217250530193
PaDEL	3D	TDB2u	"3D topological distance based autocorrelation - lag 2 / unweighted"	Autocorrelation3DDescriptor	2.284156198794098
PaDEL	3D	TDB2v	"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	637.7531138915698
PaDEL	3D	TDB3e	"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	24.80497836766482
PaDEL	3D	TDB3i	"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential"	Autocorrelation3DDescriptor	468.7200023989869
PaDEL	3D	TDB3m	"3D topological distance based autocorrelation - lag 3 / weighted by mass"	Autocorrelation3DDescriptor	272.9957978341011
PaDEL	3D	TDB3p	"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.341168625813566
PaDEL	3D	TDB3r	"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.2149306938944908
PaDEL	3D	TDB3s	"3D topological distance based autocorrelation - lag 3 / weighted by I-state"	Autocorrelation3DDescriptor	13.36382092796056
PaDEL	3D	TDB3u	"3D topological distance based autocorrelation - lag 3 / unweighted"	Autocorrelation3DDescriptor	3.198763177822853
PaDEL	3D	TDB3v	"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	781.7211058470261
PaDEL	3D	TDB4e	"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	32.66070802085815
PaDEL	3D	TDB4i	"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential"	Autocorrelation3DDescriptor	637.6308712052995
PaDEL	3D	TDB4m	"3D topological distance based autocorrelation - lag 4 / weighted by mass"	Autocorrelation3DDescriptor	283.57755379460656
PaDEL	3D	TDB4p	"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.6218998513038825
PaDEL	3D	TDB4r	"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.35612463071224
PaDEL	3D	TDB4s	"3D topological distance based autocorrelation - lag 4 / weighted by I-state"	Autocorrelation3DDescriptor	18.903366304848568
PaDEL	3D	TDB4u	"3D topological distance based autocorrelation - lag 4 / unweighted"	Autocorrelation3DDescriptor	4.1302160102766
PaDEL	3D	TDB4v	"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	813.7743602114358
PaDEL	3D	TDB5e	"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	42.75364307467423
PaDEL	3D	TDB5i	"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential"	Autocorrelation3DDescriptor	847.0606299929123
PaDEL	3D	TDB5m	"3D topological distance based autocorrelation - lag 5 / weighted by mass"	Autocorrelation3DDescriptor	260.9983530329065
PaDEL	3D	TDB5p	"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.201178115534627
PaDEL	3D	TDB5r	"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.5263707628460323
PaDEL	3D	TDB5s	"3D topological distance based autocorrelation - lag 5 / weighted by I-state"	Autocorrelation3DDescriptor	29.188752113631004
PaDEL	3D	TDB5u	"3D topological distance based autocorrelation - lag 5 / unweighted"	Autocorrelation3DDescriptor	5.302989233216103
PaDEL	3D	TDB5v	"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	843.7262917426136
PaDEL	3D	TDB6e	"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	45.69568446741283
PaDEL	3D	TDB6i	"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1021.3129759180114
PaDEL	3D	TDB6m	"3D topological distance based autocorrelation - lag 6 / weighted by mass"	Autocorrelation3DDescriptor	107.3080219409245
PaDEL	3D	TDB6p	"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.164916543562263
PaDEL	3D	TDB6r	"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.382722835077585
PaDEL	3D	TDB6s	"3D topological distance based autocorrelation - lag 6 / weighted by I-state"	Autocorrelation3DDescriptor	14.78626865543635
PaDEL	3D	TDB6u	"3D topological distance based autocorrelation - lag 6 / unweighted"	Autocorrelation3DDescriptor	6.274710782660606
PaDEL	3D	TDB6v	"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	676.9597293993187
PaDEL	3D	TDB7e	"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	49.58901284853691
PaDEL	3D	TDB7i	"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1252.707855720223
PaDEL	3D	TDB7m	"3D topological distance based autocorrelation - lag 7 / weighted by mass"	Autocorrelation3DDescriptor	36.42104560084381
PaDEL	3D	TDB7p	"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities"	Autocorrelation3DDescriptor	4.966312263758628
PaDEL	3D	TDB7r	"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.100639121438454
PaDEL	3D	TDB7s	"3D topological distance based autocorrelation - lag 7 / weighted by I-state"	Autocorrelation3DDescriptor	9.847144696555088
PaDEL	3D	TDB7u	"3D topological distance based autocorrelation - lag 7 / unweighted"	Autocorrelation3DDescriptor	7.225226954759264
PaDEL	3D	TDB7v	"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	443.9180572077864
PaDEL	3D	TDB8e	"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	54.54574108206907
PaDEL	3D	TDB8i	"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1501.3060081618107
PaDEL	3D	TDB8m	"3D topological distance based autocorrelation - lag 8 / weighted by mass"	Autocorrelation3DDescriptor	8.249201583399335
PaDEL	3D	TDB8p	"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.60971501665264
PaDEL	3D	TDB8r	"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.8313632233206687
PaDEL	3D	TDB8s	"3D topological distance based autocorrelation - lag 8 / weighted by I-state"	Autocorrelation3DDescriptor	8.118781477740905
PaDEL	3D	TDB8u	"3D topological distance based autocorrelation - lag 8 / unweighted"	Autocorrelation3DDescriptor	8.118781477740905
PaDEL	3D	TDB8v	"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	252.36212854466865
PaDEL	3D	TDB9e	"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9i	"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9m	"3D topological distance based autocorrelation - lag 9 / weighted by mass"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9p	"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9r	"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9s	"3D topological distance based autocorrelation - lag 9 / weighted by I-state"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9u	"3D topological distance based autocorrelation - lag 9 / unweighted"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	TDB9v	"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	0.0
PaDEL	3D	THSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 "	CPSADescriptor	428.3855125733251
PaDEL	3D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	78.06056801668589
PaDEL	3D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	78.06056801668589
PaDEL	3D	Te	"T total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	8.6038266707979
PaDEL	3D	Ti	"T total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	9.095610595779846
PaDEL	3D	Tm	"T total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	6.075999486717384
PaDEL	3D	Tp	"T total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	7.1999737025548125
PaDEL	3D	Ts	"T total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	8.615863202223515
PaDEL	3D	Tu	"T total size index / unweighted"	"PaDEL WHIM Descriptor"	8.747319641632654
PaDEL	3D	Tv	"T total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	6.744201314825161
PaDEL	3D	Ve	"V total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	25.116098105252483
PaDEL	3D	Vi	"V total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	27.133123888692207
PaDEL	3D	Vm	"V total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	14.826971881483132
PaDEL	3D	Vp	"V total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	17.66303001742724
PaDEL	3D	Vs	"V total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	25.18684194838642
PaDEL	3D	Vu	"V total size index / unweighted"	"PaDEL WHIM Descriptor"	25.18030241857638
PaDEL	3D	Vv	"V total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	16.449866221530158
PaDEL	3D	WNSA-1	"PNSA-1 * total molecular surface area /1000"	CPSADescriptor	101.50560576285628
PaDEL	3D	WNSA-2	"PNSA-2 * total molecular surface area / 1000"	CPSADescriptor	-85.63923889655952
PaDEL	3D	WNSA-3	"PNSA-3 * total molecular surface area / 1000"	CPSADescriptor	-13.968099205035864
PaDEL	3D	WPSA-1	"PPSA-1 * total molecular surface area / 1000"	CPSADescriptor	154.9820267821277
PaDEL	3D	WPSA-2	"PPSA-2 * total molecular surface area /1000"	CPSADescriptor	130.75674704386046
PaDEL	3D	WPSA-3	"PPSA-3 * total molecular surface area / 1000"	CPSADescriptor	11.816689200028677
PaDEL	3D	geomDiameter	"Geometrical diameter (maximum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	8.318130377675022
PaDEL	3D	geomRadius	"Geometrical radius (minimum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	4.700856357090695
PaDEL	3D	geomShape	"Petitjean geometric shape index "	"PaDEL Petitjean Shape Index Descriptor"	0.7694925659934472
RDKit	2D	Asphericity	"Molecular asphericity"	"Geometrical descriptor"	0.2979423421730794
RDKit	2D	BalabanJ	"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982)."	"Topological descriptor"	2.690389534648589
RDKit	2D	BertzCT	"A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981)."	"Topological descriptor"	419.41938027116265
RDKit	2D	CalcNumBridgeheadAtoms	"Number of bridgehead atoms"	"Topological descriptor"	0.0
RDKit	2D	CalcNumSpiroAtoms	"Number of spiro atoms"	"Topological descriptor"	0.0
RDKit	2D	Chi0	"From equations (1),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	9.422285251880869
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"	7.203247926875857
RDKit	2D	Chi0v	"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	7.203247926875857
RDKit	2D	Chi1	"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	6.198377302757662
RDKit	2D	Chi1n	"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	4.062948828843116
RDKit	2D	Chi1v	"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	4.062948828843116
RDKit	2D	Chi2n	"Similar to Hall Kier Chi2v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	3.0663089665153977
RDKit	2D	Chi2v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	3.0663089665153977
RDKit	2D	Chi3n	"Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	2.1429066593067634
RDKit	2D	Chi3v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	2.1429066593067634
RDKit	2D	Chi4n	"Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	1.448341799730506
RDKit	2D	Chi4v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	1.448341799730506
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"	0.0
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"	9.589074368143644
RDKit	2D	EState_VSA11	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	0.0
RDKit	2D	EState_VSA2	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	11.566489892729878
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"	16.70000751346326
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"	0.0
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"	6.076020106833881
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"	31.18920547353706
RDKit	2D	EState_VSA7	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	0.0
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"	0.0
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"	0.0
RDKit	2D	Eccentricity	"Molecular eccentricity"	"Geometrical descriptor"	0.9282799203320752
RDKit	2D	ExactMolWt	"The molecule's exact molecular weight."	"Molecular property descriptor"	172.052429496
RDKit	2D	FpDensityMorgan1	"Morgan fingerprint density"	"Topological descriptor"	1.0
RDKit	2D	FpDensityMorgan2	"Morgan fingerprint density"	"Topological descriptor"	1.6153846153846154
RDKit	2D	FpDensityMorgan3	"Morgan fingerprint density"	"Topological descriptor"	2.3076923076923075
RDKit	2D	FractionCSP3	"The fraction of C atoms that are SP3 hybridized."	"Constitutional descriptor"	0.0909090909090909
RDKit	2D	HallKierAlpha	"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991)."	"Topological descriptor"	-1.6999999999999995
RDKit	2D	HeavyAtomCount	"Number of heavy atoms of a molecule."	"Constitutional descriptor"	13.0
RDKit	2D	HeavyAtomMolWt	"The average molecular weight of the molecule ignoring hydrogens"	"Constitutional descriptor"	164.11899999999997
RDKit	2D	InertialShapeFactor	"Inertial shape factor"	"Geometrical descriptor"	0.0016088467647764
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"	2.146239890526001
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"	1131.0684223072026
RDKit	2D	Kappa1	"Hall-Kier Kappa1 value"	"Topological descriptor"	7.92396721528191
RDKit	2D	Kappa2	"Hall-Kier Kappa2 value"	"Topological descriptor"	2.6601182477828544
RDKit	2D	Kappa3	"Hall-Kier Kappa2 value"	"Topological descriptor"	1.1085425487040883
RDKit	2D	LabuteASA	"Labute's Approximate Surface Area (ASA from MOE)"	"MOE-type descriptor"	75.88372370585405
RDKit	2D	MaxAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.541574074074074
RDKit	2D	MaxAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.2892513808302372
RDKit	2D	MaxEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.541574074074074
RDKit	2D	MaxPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.1891070998774641
RDKit	2D	MinAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.0461111111111107
RDKit	2D	MinAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.1891070998774641
RDKit	2D	MinEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	-0.0762037037037033
RDKit	2D	MinPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	-0.2892513808302372
RDKit	2D	MolLogP	"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	2.0119
RDKit	2D	MolMR	"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	48.86000000000002
RDKit	2D	MolWt	"The average molecular weight of the molecule"	"Molecular property descriptor"	172.18300000000002
RDKit	2D	NHOHCount	"Number of NHs or OHs"	"Constitutional descriptor"	0.0
RDKit	2D	NOCount	"Number of Nitrogens and Oxygens"	"Constitutional descriptor"	2.0
RDKit	2D	NPR1	"Normalized principal moments ratio 1"	"Geometrical descriptor"	0.3718822253190873
RDKit	2D	NPR2	"Normalized principal moments ratio 2"	"Geometrical descriptor"	0.6312837857388782
RDKit	2D	NumAliphaticCarbocycles	"The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule"	"Constitutional descriptor"	1.0
RDKit	2D	NumAliphaticHeterocycles	"The number of aliphatic (containing at least one non-aromatic bond) heterocycles for a molecule"	"Constitutional descriptor"	0.0
RDKit	2D	NumAliphaticRings	"The number of aliphatic (containing at least one non-aromatic bond) rings for a molecule"	"Constitutional descriptor"	1.0
RDKit	2D	NumAromaticCarbocycles	"The number of aromatic carbocycles for a molecule"	"Constitutional descriptor"	1.0
RDKit	2D	NumAromaticHeterocycles	"The number of aromatic heterocycles for a molecule"	"Constitutional descriptor"	0.0
RDKit	2D	NumAromaticRings	"The number of aromatic rings for a molecule"	"Constitutional descriptor"	1.0
RDKit	2D	NumHAcceptors	"Number of Hydrogen Bond Acceptors"	"Constitutional descriptor"	2.0
RDKit	2D	NumHDonors	"Number of Hydrogen Bond Donors"	"Constitutional descriptor"	0.0
RDKit	2D	NumHeteroatoms	"Number of Heteroatoms"	"Constitutional descriptor"	2.0
RDKit	2D	NumRadicalElectrons	"The number of radical electrons the molecule has (says nothing about spin state)"	"Constitutional descriptor"	0.0
RDKit	2D	NumRotatableBonds	"Number of Rotatable Bonds"	"Constitutional descriptor"	0.0
RDKit	2D	NumSaturatedCarbocycles	"The number of saturated carbocycles for a molecule"	"Constitutional descriptor"	0.0
RDKit	2D	NumSaturatedHeterocycles	"The number of saturated heterocycles for a molecule"	"Constitutional descriptor"	0.0
RDKit	2D	NumSaturatedRings	"The number of saturated rings for a molecule"	"Constitutional descriptor"	0.0
RDKit	2D	NumValenceElectrons	"The number of valence electrons the molecule has"	"Constitutional descriptor"	64.0
RDKit	2D	PBF	"Plane of Best Fit"	"Geometrical descriptor"	0.1019417796256752
RDKit	2D	PEOE_VSA1	"MOE Charge VSA Descriptor 1"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA10	"MOE Charge VSA Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA11	"MOE Charge VSA Descriptor 11"	"MOE-type descriptor"	11.566489892729878
RDKit	2D	PEOE_VSA12	"MOE Charge VSA Descriptor 12"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA13	"MOE Charge VSA Descriptor 13"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA14	"MOE Charge VSA Descriptor 14"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA2	"MOE Charge VSA Descriptor 2"	"MOE-type descriptor"	9.589074368143644
RDKit	2D	PEOE_VSA3	"MOE Charge VSA Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA4	"MOE Charge VSA Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA5	"MOE Charge VSA Descriptor 5"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA6	"MOE Charge VSA Descriptor 6"	"MOE-type descriptor"	24.26546827384644
RDKit	2D	PEOE_VSA7	"MOE Charge VSA Descriptor 7"	"MOE-type descriptor"	12.999757306524504
RDKit	2D	PEOE_VSA8	"MOE Charge VSA Descriptor 8"	"MOE-type descriptor"	16.70000751346326
RDKit	2D	PEOE_VSA9	"MOE Charge VSA Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	PMI1	"First Principal moment of Inertia"	"Geometrical descriptor"	392.3827921713922
RDKit	2D	PMI2	"Second Principal moment of Inertia"	"Geometrical descriptor"	666.0842536590958
RDKit	2D	PMI3	"Third Principal moment of Inertia"	"Geometrical descriptor"	1055.126503652372
RDKit	2D	RadiusOfGyration	"Radius of gyration"	"Geometrical descriptor"	2.4774255053520027
RDKit	2D	RingCount	"The number of rings for a molecule"	"Constitutional descriptor"	2.0
RDKit	2D	SMR_VSA1	"MOE MR VSA Descriptor 1"	"MOE-type descriptor"	9.589074368143644
RDKit	2D	SMR_VSA10	"MOE MR VSA Descriptor 10"	"MOE-type descriptor"	11.566489892729878
RDKit	2D	SMR_VSA2	"MOE MR VSA Descriptor 2"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA3	"MOE MR VSA Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA4	"MOE MR VSA Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA5	"MOE MR VSA Descriptor 5"	"MOE-type descriptor"	6.923737199690624
RDKit	2D	SMR_VSA6	"MOE MR VSA Descriptor 6"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA7	"MOE MR VSA Descriptor 7"	"MOE-type descriptor"	47.04149589414358
RDKit	2D	SMR_VSA8	"MOE MR VSA Descriptor 8"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA9	"MOE MR VSA Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA1	"MOE logP VSA Descriptor 1"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA10	"MOE logP VSA Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA11	"MOE logP VSA Descriptor 11"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA12	"MOE logP VSA Descriptor 12"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA2	"MOE logP VSA Descriptor 2"	"MOE-type descriptor"	11.566489892729878
RDKit	2D	SlogP_VSA3	"MOE logP VSA Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA4	"MOE logP VSA Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA5	"MOE logP VSA Descriptor 5"	"MOE-type descriptor"	27.639714551228256
RDKit	2D	SlogP_VSA6	"MOE logP VSA Descriptor 6"	"MOE-type descriptor"	35.91459291074959
RDKit	2D	SlogP_VSA7	"MOE logP VSA Descriptor 7"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA8	"MOE logP VSA Descriptor 8"	"MOE-type descriptor"	0.0
RDKit	2D	SlogP_VSA9	"MOE logP VSA Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	SpherocityIndex	"Molecular spherocity Index"	"Geometrical descriptor"	0.0264872487191244
RDKit	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	34.14
RDKit	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	34.14
RDKit	2D	VSA_EState1	"VSA EState Descriptor 1"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState10	"VSA EState Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState2	"VSA EState Descriptor 2"	"MOE-type descriptor"	22.954444444444444
RDKit	2D	VSA_EState3	"VSA EState Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState4	"VSA EState Descriptor 4"	"MOE-type descriptor"	1.5502777777777783
RDKit	2D	VSA_EState5	"VSA EState Descriptor 5"	"MOE-type descriptor"	-0.1223148148148141
RDKit	2D	VSA_EState6	"VSA EState Descriptor 6"	"MOE-type descriptor"	6.894537037037037
RDKit	2D	VSA_EState7	"VSA EState Descriptor 7"	"MOE-type descriptor"	1.3935185185185186
RDKit	2D	VSA_EState8	"VSA EState Descriptor 8"	"MOE-type descriptor"	1.6628703703703702
RDKit	2D	VSA_EState9	"VSA EState Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	fr_Al_COO	"Number of aliphatic carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH	"Number of aliphatic hydroxyl groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH_noTert	"Number of aliphatic hydroxyl groups excluding tert-OH"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ArN	"Number of N functional groups attached to aromatics"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_COO	"Number of Aromatic carboxylic acide"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_N	"Number of aromatic nitrogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_NH	"Number of aromatic amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_OH	"Number of aromatic hydroxyl groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_COO	"Number of carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_COO2	"Number of carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_C_O	"Number of carbonyl O"	"Constitutional descriptor"	2.0
RDKit	2D	fr_C_O_noCOO	"Number of carbonyl O, excluding COOH"	"Constitutional descriptor"	2.0
RDKit	2D	fr_C_S	"Number of thiocarbonyl"	"Constitutional descriptor"	0.0
RDKit	2D	fr_HOCCN	"Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Imine	"Number of Imines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_NH0	"Number of Tertiary amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_NH1	"Number of Secondary amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_NH2	"Number of Primary amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_N_O	"Number of hydroxylamine groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ndealkylation1	"Number of XCCNR groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ndealkylation2	"Number of tert-alicyclic amines (no heteroatoms, not quinine-like bridged N)"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Nhpyrrole	"Number of H-pyrrole nitrogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_SH	"Number of thiol groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_aldehyde	"Number of aldehydes"	"Constitutional descriptor"	0.0
RDKit	2D	fr_alkyl_carbamate	"Number of alkyl carbamates (subject to hydrolysis)"	"Constitutional descriptor"	0.0
RDKit	2D	fr_alkyl_halide	"Number of alkyl halides"	"Constitutional descriptor"	0.0
RDKit	2D	fr_allylic_oxid	"Number of allylic oxidation sites excluding steroid dienone"	"Constitutional descriptor"	2.0
RDKit	2D	fr_amide	"Number of amides"	"Constitutional descriptor"	0.0
RDKit	2D	fr_amidine	"Number of amidine groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_aniline	"Number of anilines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_aryl_methyl	"Number of aryl methyl sites for hydroxylation"	"Constitutional descriptor"	0.0
RDKit	2D	fr_azide	"Number of azide groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_azo	"Number of azo groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_barbitur	"Number of barbiturate groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_benzene	"Number of benzene rings"	"Constitutional descriptor"	1.0
RDKit	2D	fr_benzodiazepine	"Number of benzodiazepines with no additional fused rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_bicyclic	Bicyclic	"Constitutional descriptor"	1.0
RDKit	2D	fr_diazo	"Number of diazo groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_dihydropyridine	"Number of dihydropyridines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_epoxide	"Number of epoxide rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ester	"Number of esters"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ether	"Number of ether oxygens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_furan	"Number of furan rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_guanido	"Number of guanidine groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_halogen	"Number of halogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_hdrzine	"Number of hydrazine groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_hdrzone	"Number of hydrazone groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_imidazole	"Number of imidazole rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_imide	"Number of imide groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_isocyan	"Number of isocyanates"	"Constitutional descriptor"	0.0
RDKit	2D	fr_isothiocyan	"Number of isothiocyanates"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ketone	"Number of ketones"	"Constitutional descriptor"	2.0
RDKit	2D	fr_ketone_Topliss	"Number of ketones excluding diaryl, a,b-unsat."	"Constitutional descriptor"	1.0
RDKit	2D	fr_lactam	"Number of beta lactams"	"Constitutional descriptor"	0.0
RDKit	2D	fr_lactone	"Number of cyclic esters (lactones)"	"Constitutional descriptor"	0.0
RDKit	2D	fr_methoxy	"Number of methoxy groups -OCH3"	"Constitutional descriptor"	0.0
RDKit	2D	fr_morpholine	"Number of morpholine rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_nitrile	"Number of nitriles"	"Constitutional descriptor"	0.0
RDKit	2D	fr_nitro	"Number of nitro groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_nitro_arom	"Number of nitro benzene ring substituents"	"Constitutional descriptor"	0.0
RDKit	2D	fr_nitro_arom_nonortho	"Number of non-ortho nitro benzene ring substituents"	"Constitutional descriptor"	0.0
RDKit	2D	fr_nitroso	"Number of nitroso groups, excluding NO2"	"Constitutional descriptor"	0.0
RDKit	2D	fr_oxazole	"Number of oxazole rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_oxime	"Number of oxime groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_para_hydroxylation	"Number of para-hydroxylation sites"	"Constitutional descriptor"	0.0
RDKit	2D	fr_phenol	"Number of phenols"	"Constitutional descriptor"	0.0
RDKit	2D	fr_phenol_noOrthoHbond	"Number of phenolic OH excluding ortho intramolecular Hbond substituents"	"Constitutional descriptor"	0.0
RDKit	2D	fr_phos_acid	"Number of phosphoric acid groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_phos_ester	"Number of phosphoric ester groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_piperdine	"Number of piperdine rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_piperzine	"Number of piperzine rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_priamide	"Number of primary amides"	"Constitutional descriptor"	0.0
RDKit	2D	fr_prisulfonamd	"Number of primary sulfonamides"	"Constitutional descriptor"	0.0
RDKit	2D	fr_pyridine	"Number of pyridine rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_quatN	"Number of quarternary nitrogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_sulfide	"Number of thioether"	"Constitutional descriptor"	0.0
RDKit	2D	fr_sulfonamd	"Number of sulfonamides"	"Constitutional descriptor"	0.0
RDKit	2D	fr_sulfone	"Number of sulfone groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_term_acetylene	"Number of terminal acetylenes"	"Constitutional descriptor"	0.0
RDKit	2D	fr_tetrazole	"Number of tetrazole rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_thiazole	"Number of thiazole rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_thiocyan	"Number of thiocyanates"	"Constitutional descriptor"	0.0
RDKit	2D	fr_thiophene	"Number of thiophene rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_unbrch_alkane	"Number of unbranched alkanes of at least 4 members"	"Constitutional descriptor"	0.0
RDKit	2D	fr_urea	"Number of urea groups"	"Constitutional descriptor"	0.0
RDKit	2D	qed	"Quantitative estimation of drug-likeness"	"Topological descriptor"	0.599483491088417