Tool	Type	Descriptor	Description	"Descriptor class"	Result
Pybel	2D	HBA1	"Number of Hydrogen Bond Acceptors 1 (JoelLib)"	"Constitutional descriptor"	5.0
Pybel	2D	HBA2	"Number of Hydrogen Bond Acceptors 2 (JoelLib)"	"Constitutional descriptor"	5.0
Pybel	2D	HBD	"Number of Hydrogen Bond Donors (JoelLib)"	"Constitutional descriptor"	2.0
Pybel	2D	MR	"molar refractivity"	"Molecular property descriptor"	0.0
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight descriptor"	281.33079999999995
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight Descriptor"	281.33079999999995
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"	52.29588478098014
PaDEL	3D	Ai	"A total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	55.86186893064762
PaDEL	3D	Am	"A total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	29.393785193238905
PaDEL	3D	Ap	"A total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	39.29068375172809
PaDEL	3D	As	"A total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	53.1534427649854
PaDEL	3D	Au	"A total size index / unweighted"	"PaDEL WHIM Descriptor"	53.61165396348428
PaDEL	3D	Av	"A total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	35.82095747315862
PaDEL	3D	DPSA-1	"Difference of PPSA-1 and PNSA-1"	CPSADescriptor	325.4250984270609
PaDEL	3D	DPSA-2	"Difference of FPSA-2 and PNSA-2"	CPSADescriptor	1136.8093202525536
PaDEL	3D	DPSA-3	"Difference of PPSA-3 and PNSA-3"	CPSADescriptor	72.53347354086766
PaDEL	3D	De	"D total accessibility index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.1500074524354575
PaDEL	3D	Di	"D total accessibility index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.2222332433284933
PaDEL	3D	Dm	"D total accessibility index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6791601305697174
PaDEL	3D	Dp	"D total accessibility index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.8804974397813189
PaDEL	3D	Ds	"D total accessibility index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.16960296860348
PaDEL	3D	Du	"D total accessibility index / unweighted"	"PaDEL WHIM Descriptor"	1.1742393702931453
PaDEL	3D	Dv	"D total accessibility index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.8002244292176615
PaDEL	3D	E1e	"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5169617454944203
PaDEL	3D	E1i	"1st component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5476102319230359
PaDEL	3D	E1m	"1st component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.3168069279500318
PaDEL	3D	E1p	"1st component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3956589087419355
PaDEL	3D	E1s	"1st component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5199337621323219
PaDEL	3D	E1u	"1st component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5281875773575776
PaDEL	3D	E1v	"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.3713229669023424
PaDEL	3D	E2e	"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.2952253230795422
PaDEL	3D	E2i	"2nd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.3321855260847572
PaDEL	3D	E2m	"2nd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.1447808371864222
PaDEL	3D	E2p	"2nd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2483995126676632
PaDEL	3D	E2s	"2nd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.3022496210121752
PaDEL	3D	E2u	"2nd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.31825533692685
PaDEL	3D	E2v	"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.2061908236729452
PaDEL	3D	E3e	"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.337820383861495
PaDEL	3D	E3i	"3rd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.3424374853207
PaDEL	3D	E3m	"3rd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.2175723654332633
PaDEL	3D	E3p	"3rd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2364390183717201
PaDEL	3D	E3s	"3rd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.3474195854589827
PaDEL	3D	E3u	"3rd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.3277964560087176
PaDEL	3D	E3v	"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.2227106386423738
PaDEL	3D	FNSA-1	"PNSA-1 / total molecular surface area"	CPSADescriptor	0.2641537567487116
PaDEL	3D	FNSA-2	"PNSA-2 / total molecular surface area"	CPSADescriptor	-0.4352635809403222
PaDEL	3D	FNSA-3	"PNSA-3 / total molecular surface area"	CPSADescriptor	-0.0507089656090929
PaDEL	3D	FPSA-1	"PPSA-1 / total molecular surface area"	CPSADescriptor	0.7358462432512882
PaDEL	3D	FPSA-2	"PPSA-2 / total molecular surface area"	CPSADescriptor	1.2125024258645205
PaDEL	3D	FPSA-3	"PPSA-3 / total molecular surface area"	CPSADescriptor	0.0544258093499723
PaDEL	3D	GRAV-1	"Gravitational index of heavy atoms "	"Gravitational Index Descriptor"	1888.9088400885344
PaDEL	3D	GRAV-2	"Square root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	43.46157889548577
PaDEL	3D	GRAV-3	"Cube root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	12.361476086198396
PaDEL	3D	GRAV-4	"Gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	3663.806925975172
PaDEL	3D	GRAV-5	"Square root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	60.52938894433985
PaDEL	3D	GRAV-6	"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	15.416206761773545
PaDEL	3D	GRAVH-1	"Gravitational index - hydrogens included "	"Gravitational Index Descriptor"	2046.7573029506696
PaDEL	3D	GRAVH-2	"Square root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	45.241101920164034
PaDEL	3D	GRAVH-3	"Cube root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	12.696639330157575
PaDEL	3D	Ke	"K global shape index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.8437598222401811
PaDEL	3D	Ki	"K global shape index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.8425487846014179
PaDEL	3D	Km	"K global shape index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.8543461825736324
PaDEL	3D	Kp	"K global shape index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.8462002116109065
PaDEL	3D	Ks	"K global shape index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.8423147724055906
PaDEL	3D	Ku	"K global shape index / unweighted"	"PaDEL WHIM Descriptor"	0.8432407201480362
PaDEL	3D	Kv	"K global shape index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.8500591934872268
PaDEL	3D	L1e	"1st component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	20.91991338828479
PaDEL	3D	L1i	"1st component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	21.52960829257071
PaDEL	3D	L1m	"1st component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	16.316273861760227
PaDEL	3D	L1p	"1st component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	18.30055900681547
PaDEL	3D	L1s	"1st component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	20.97957270151419
PaDEL	3D	L1u	"1st component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	21.14482913249244
PaDEL	3D	L1v	"1st component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	17.726108865137054
PaDEL	3D	L2e	"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.477634882385281
PaDEL	3D	L2i	"2nd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.5675372605868716
PaDEL	3D	L2m	"2nd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.9600669969651444
PaDEL	3D	L2p	"2nd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.2999437811918522
PaDEL	3D	L2s	"2nd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.49630020407121
PaDEL	3D	L2u	"2nd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	1.5316698640540305
PaDEL	3D	L2v	"2nd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	1.197552768589683
PaDEL	3D	L3e	"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.954742490720478
PaDEL	3D	L3i	"3rd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.9574085973225313
PaDEL	3D	L3m	"3rd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.7946745932709505
PaDEL	3D	L3p	"3rd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.7908463393075891
PaDEL	3D	L3s	"3rd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.9682250803694036
PaDEL	3D	L3u	"3rd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.935980302951806
PaDEL	3D	L3v	"3rd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.7711513240853558
PaDEL	3D	LOBMAX	"The maximum L/B ratio "	"Length Over Breadth Descriptor"	2.7849367154539304
PaDEL	3D	LOBMIN	"The L/B ratio for the rotation that results in the minimum area"	"Length Over Breadth Descriptor"	2.7849367154539304
PaDEL	3D	MOMI-R	"Radius of gyration "	"Moment Of Inertia Descriptor"	6.977827452822149
PaDEL	3D	MOMI-X	"Moment of inertia along X axis "	"Moment Of Inertia Descriptor"	4809.518083400602
PaDEL	3D	MOMI-XY	"X/Y "	"Moment Of Inertia Descriptor"	1.0119508761137452
PaDEL	3D	MOMI-XZ	"X/Z "	"Moment Of Inertia Descriptor"	10.64235245617568
PaDEL	3D	MOMI-Y	"Moment of inertia along Y axis "	"Moment Of Inertia Descriptor"	4752.718928285214
PaDEL	3D	MOMI-YZ	"Y/Z "	"Moment Of Inertia Descriptor"	10.516669047262589
PaDEL	3D	MOMI-Z	"Moment of inertia along Z axis "	"Moment Of Inertia Descriptor"	451.92245823522535
PaDEL	3D	P1e	"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.8958398814934541
PaDEL	3D	P1i	"1st component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.8950325230676119
PaDEL	3D	P1m	"1st component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.9028974550490882
PaDEL	3D	P1p	"1st component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.8974668077406043
PaDEL	3D	P1s	"1st component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.8948765149370603
PaDEL	3D	P1u	"1st component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.895493813432024
PaDEL	3D	P1v	"1st component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.9000394623248179
PaDEL	3D	P2e	"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.063275800112438
PaDEL	3D	P2i	"2nd component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.0651659245388917
PaDEL	3D	P2m	"2nd component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.0531274514990846
PaDEL	3D	P2p	"2nd component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.0637497682510145
PaDEL	3D	P2s	"2nd component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.0638241746373707
PaDEL	3D	P2u	"2nd component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.0648669648208681
PaDEL	3D	P2v	"2nd component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.0608054908241545
PaDEL	3D	PNSA-1	"Partial negative surface area -- sum of surface area on negative parts of molecule"	CPSADescriptor	182.24216995103183
PaDEL	3D	PNSA-2	"Partial negative surface area * total negative charge on the molecule"	CPSADescriptor	-300.2924526516612
PaDEL	3D	PNSA-3	"Charge weighted partial negative surface area"	CPSADescriptor	-34.9845939816202
PaDEL	3D	PPSA-1	"Partial positive surface area -- sum of surface area on positive parts of molecule"	CPSADescriptor	507.66726837809273
PaDEL	3D	PPSA-2	"Partial positive surface area * total positive charge on the molecule "	CPSADescriptor	836.5168676008923
PaDEL	3D	PPSA-3	"Charge weighted partial positive surface area"	CPSADescriptor	37.54887955924746
PaDEL	3D	RDF100e	"Radial distribution function - 100 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.619180440617102
PaDEL	3D	RDF100i	"Radial distribution function - 100 / weighted by relative first ionization potential"	RDFDescriptor	6.892907019962822
PaDEL	3D	RDF100m	"Radial distribution function - 100 / weighted by relative mass"	RDFDescriptor	2.1947100826300496
PaDEL	3D	RDF100p	"Radial distribution function - 100 / weighted by relative polarizabilities"	RDFDescriptor	1.480266616014717
PaDEL	3D	RDF100s	"Radial distribution function - 100 / weighted by relative I-state"	RDFDescriptor	9.733929104786142
PaDEL	3D	RDF100u	"Radial distribution function - 100 / unweighted"	RDFDescriptor	5.081287501592366
PaDEL	3D	RDF100v	"Radial distribution function - 100 / weighted by relative van der Waals volumes"	RDFDescriptor	1.3308924423972297
PaDEL	3D	RDF105e	"Radial distribution function - 105 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.1968677473916445
PaDEL	3D	RDF105i	"Radial distribution function - 105 / weighted by relative first ionization potential"	RDFDescriptor	1.8868833946316628
PaDEL	3D	RDF105m	"Radial distribution function - 105 / weighted by relative mass"	RDFDescriptor	0.047187802976795
PaDEL	3D	RDF105p	"Radial distribution function - 105 / weighted by relative polarizabilities"	RDFDescriptor	0.2610170703816742
PaDEL	3D	RDF105s	"Radial distribution function - 105 / weighted by relative I-state"	RDFDescriptor	0.4925395611193193
PaDEL	3D	RDF105u	"Radial distribution function - 105 / unweighted"	RDFDescriptor	1.3253702888194874
PaDEL	3D	RDF105v	"Radial distribution function - 105 / weighted by relative van der Waals volumes"	RDFDescriptor	0.1453163796656841
PaDEL	3D	RDF10e	"Radial distribution function - 010 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.349195198379472
PaDEL	3D	RDF10i	"Radial distribution function - 010 / weighted by relative first ionization potential"	RDFDescriptor	9.701015398811489
PaDEL	3D	RDF10m	"Radial distribution function - 010 / weighted by relative mass"	RDFDescriptor	0.6616753808735568
PaDEL	3D	RDF10p	"Radial distribution function - 010 / weighted by relative polarizabilities"	RDFDescriptor	2.7139004203722408
PaDEL	3D	RDF10s	"Radial distribution function - 010 / weighted by relative I-state"	RDFDescriptor	4.799844331989493
PaDEL	3D	RDF10u	"Radial distribution function - 010 / unweighted"	RDFDescriptor	7.463855090071428
PaDEL	3D	RDF10v	"Radial distribution function - 010 / weighted by relative van der Waals volumes"	RDFDescriptor	1.8965490478783384
PaDEL	3D	RDF110e	"Radial distribution function - 110 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.9581079931732575
PaDEL	3D	RDF110i	"Radial distribution function - 110 / weighted by relative first ionization potential"	RDFDescriptor	7.659020625629749
PaDEL	3D	RDF110m	"Radial distribution function - 110 / weighted by relative mass"	RDFDescriptor	2.302774149062312
PaDEL	3D	RDF110p	"Radial distribution function - 110 / weighted by relative polarizabilities"	RDFDescriptor	2.4516370123538147
PaDEL	3D	RDF110s	"Radial distribution function - 110 / weighted by relative I-state"	RDFDescriptor	5.218801731828491
PaDEL	3D	RDF110u	"Radial distribution function - 110 / unweighted"	RDFDescriptor	6.016661995737085
PaDEL	3D	RDF110v	"Radial distribution function - 110 / weighted by relative van der Waals volumes"	RDFDescriptor	1.9380592491683155
PaDEL	3D	RDF115e	"Radial distribution function - 115 / weighted by relative Sanderson electronegativities"	RDFDescriptor	6.5495309868289855
PaDEL	3D	RDF115i	"Radial distribution function - 115 / weighted by relative first ionization potential"	RDFDescriptor	7.790919258508776
PaDEL	3D	RDF115m	"Radial distribution function - 115 / weighted by relative mass"	RDFDescriptor	1.9479019561316555
PaDEL	3D	RDF115p	"Radial distribution function - 115 / weighted by relative polarizabilities"	RDFDescriptor	2.263966904623457
PaDEL	3D	RDF115s	"Radial distribution function - 115 / weighted by relative I-state"	RDFDescriptor	9.358828711025184
PaDEL	3D	RDF115u	"Radial distribution function - 115 / unweighted"	RDFDescriptor	5.922108114758695
PaDEL	3D	RDF115v	"Radial distribution function - 115 / weighted by relative van der Waals volumes"	RDFDescriptor	2.145261345262607
PaDEL	3D	RDF120e	"Radial distribution function - 120 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.0657777075019723
PaDEL	3D	RDF120i	"Radial distribution function - 120 / weighted by relative first ionization potential"	RDFDescriptor	3.56545683916882
PaDEL	3D	RDF120m	"Radial distribution function - 120 / weighted by relative mass"	RDFDescriptor	0.311098936872951
PaDEL	3D	RDF120p	"Radial distribution function - 120 / weighted by relative polarizabilities"	RDFDescriptor	0.6595565260817055
PaDEL	3D	RDF120s	"Radial distribution function - 120 / weighted by relative I-state"	RDFDescriptor	3.354637138831126
PaDEL	3D	RDF120u	"Radial distribution function - 120 / unweighted"	RDFDescriptor	2.53700771890752
PaDEL	3D	RDF120v	"Radial distribution function - 120 / weighted by relative van der Waals volumes"	RDFDescriptor	0.5403064391451617
PaDEL	3D	RDF125e	"Radial distribution function - 125 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.539684975654483
PaDEL	3D	RDF125i	"Radial distribution function - 125 / weighted by relative first ionization potential"	RDFDescriptor	1.8087005937560576
PaDEL	3D	RDF125m	"Radial distribution function - 125 / weighted by relative mass"	RDFDescriptor	0.3424059915540731
PaDEL	3D	RDF125p	"Radial distribution function - 125 / weighted by relative polarizabilities"	RDFDescriptor	0.4543333246189217
PaDEL	3D	RDF125s	"Radial distribution function - 125 / weighted by relative I-state"	RDFDescriptor	1.3558746941388906
PaDEL	3D	RDF125u	"Radial distribution function - 125 / unweighted"	RDFDescriptor	1.3844165300225777
PaDEL	3D	RDF125v	"Radial distribution function - 125 / weighted by relative van der Waals volumes"	RDFDescriptor	0.4081824652556273
PaDEL	3D	RDF130e	"Radial distribution function - 130 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.5557937267414492
PaDEL	3D	RDF130i	"Radial distribution function - 130 / weighted by relative first ionization potential"	RDFDescriptor	1.7767955659635966
PaDEL	3D	RDF130m	"Radial distribution function - 130 / weighted by relative mass"	RDFDescriptor	0.9631604078076136
PaDEL	3D	RDF130p	"Radial distribution function - 130 / weighted by relative polarizabilities"	RDFDescriptor	1.1576915957806249
PaDEL	3D	RDF130s	"Radial distribution function - 130 / weighted by relative I-state"	RDFDescriptor	1.177353836201413
PaDEL	3D	RDF130u	"Radial distribution function - 130 / unweighted"	RDFDescriptor	1.6012275723782396
PaDEL	3D	RDF130v	"Radial distribution function - 130 / weighted by relative van der Waals volumes"	RDFDescriptor	1.0753299042930504
PaDEL	3D	RDF135e	"Radial distribution function - 135 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.616121569902192
PaDEL	3D	RDF135i	"Radial distribution function - 135 / weighted by relative first ionization potential"	RDFDescriptor	4.938594558219376
PaDEL	3D	RDF135m	"Radial distribution function - 135 / weighted by relative mass"	RDFDescriptor	0.4456299601243151
PaDEL	3D	RDF135p	"Radial distribution function - 135 / weighted by relative polarizabilities"	RDFDescriptor	1.1832778305441145
PaDEL	3D	RDF135s	"Radial distribution function - 135 / weighted by relative I-state"	RDFDescriptor	2.28275170560886
PaDEL	3D	RDF135u	"Radial distribution function - 135 / unweighted"	RDFDescriptor	3.723945914989312
PaDEL	3D	RDF135v	"Radial distribution function - 135 / weighted by relative van der Waals volumes"	RDFDescriptor	0.8664698399049995
PaDEL	3D	RDF140e	"Radial distribution function - 140 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.812708782067593
PaDEL	3D	RDF140i	"Radial distribution function - 140 / weighted by relative first ionization potential"	RDFDescriptor	4.310911924486747
PaDEL	3D	RDF140m	"Radial distribution function - 140 / weighted by relative mass"	RDFDescriptor	0.0886495061544861
PaDEL	3D	RDF140p	"Radial distribution function - 140 / weighted by relative polarizabilities"	RDFDescriptor	0.7033872241711255
PaDEL	3D	RDF140s	"Radial distribution function - 140 / weighted by relative I-state"	RDFDescriptor	1.2565249451897198
PaDEL	3D	RDF140u	"Radial distribution function - 140 / unweighted"	RDFDescriptor	3.1052566708703746
PaDEL	3D	RDF140v	"Radial distribution function - 140 / weighted by relative van der Waals volumes"	RDFDescriptor	0.3994755257981757
PaDEL	3D	RDF145e	"Radial distribution function - 145 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.7351207489443351
PaDEL	3D	RDF145i	"Radial distribution function - 145 / weighted by relative first ionization potential"	RDFDescriptor	1.1654790471382903
PaDEL	3D	RDF145m	"Radial distribution function - 145 / weighted by relative mass"	RDFDescriptor	0.0143781484773148
PaDEL	3D	RDF145p	"Radial distribution function - 145 / weighted by relative polarizabilities"	RDFDescriptor	0.1573475112578181
PaDEL	3D	RDF145s	"Radial distribution function - 145 / weighted by relative I-state"	RDFDescriptor	0.2944020789806668
PaDEL	3D	RDF145u	"Radial distribution function - 145 / unweighted"	RDFDescriptor	0.8184110266984265
PaDEL	3D	RDF145v	"Radial distribution function - 145 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0821978035536436
PaDEL	3D	RDF150e	"Radial distribution function - 150 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.2893493166240483
PaDEL	3D	RDF150i	"Radial distribution function - 150 / weighted by relative first ionization potential"	RDFDescriptor	0.473606457654623
PaDEL	3D	RDF150m	"Radial distribution function - 150 / weighted by relative mass"	RDFDescriptor	0.0022908138209311
PaDEL	3D	RDF150p	"Radial distribution function - 150 / weighted by relative polarizabilities"	RDFDescriptor	0.0517836156163572
PaDEL	3D	RDF150s	"Radial distribution function - 150 / weighted by relative I-state"	RDFDescriptor	0.1027677816959501
PaDEL	3D	RDF150u	"Radial distribution function - 150 / unweighted"	RDFDescriptor	0.3247505112553843
PaDEL	3D	RDF150v	"Radial distribution function - 150 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0238440206875096
PaDEL	3D	RDF155e	"Radial distribution function - 155 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.2878625522695576
PaDEL	3D	RDF155i	"Radial distribution function - 155 / weighted by relative first ionization potential"	RDFDescriptor	0.47118850928401
PaDEL	3D	RDF155m	"Radial distribution function - 155 / weighted by relative mass"	RDFDescriptor	0.0022755111785188
PaDEL	3D	RDF155p	"Radial distribution function - 155 / weighted by relative polarizabilities"	RDFDescriptor	0.0515068943654978
PaDEL	3D	RDF155s	"Radial distribution function - 155 / weighted by relative I-state"	RDFDescriptor	0.1022259832871724
PaDEL	3D	RDF155u	"Radial distribution function - 155 / unweighted"	RDFDescriptor	0.3230845891545203
PaDEL	3D	RDF155v	"Radial distribution function - 155 / weighted by relative van der Waals volumes"	RDFDescriptor	0.023712580908507
PaDEL	3D	RDF15e	"Radial distribution function - 015 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.962260400096418
PaDEL	3D	RDF15i	"Radial distribution function - 015 / weighted by relative first ionization potential"	RDFDescriptor	7.707687420794629
PaDEL	3D	RDF15m	"Radial distribution function - 015 / weighted by relative mass"	RDFDescriptor	10.048396132979212
PaDEL	3D	RDF15p	"Radial distribution function - 015 / weighted by relative polarizabilities"	RDFDescriptor	6.059395670352761
PaDEL	3D	RDF15s	"Radial distribution function - 015 / weighted by relative I-state"	RDFDescriptor	8.217983167847366
PaDEL	3D	RDF15u	"Radial distribution function - 015 / unweighted"	RDFDescriptor	7.068002666963405
PaDEL	3D	RDF15v	"Radial distribution function - 015 / weighted by relative van der Waals volumes"	RDFDescriptor	6.386101480078505
PaDEL	3D	RDF20e	"Radial distribution function - 020 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.547458497339732
PaDEL	3D	RDF20i	"Radial distribution function - 020 / weighted by relative first ionization potential"	RDFDescriptor	6.778656455547079
PaDEL	3D	RDF20m	"Radial distribution function - 020 / weighted by relative mass"	RDFDescriptor	0.8163982343270656
PaDEL	3D	RDF20p	"Radial distribution function - 020 / weighted by relative polarizabilities"	RDFDescriptor	1.8946836806242409
PaDEL	3D	RDF20s	"Radial distribution function - 020 / weighted by relative I-state"	RDFDescriptor	3.9039958047296826
PaDEL	3D	RDF20u	"Radial distribution function - 020 / unweighted"	RDFDescriptor	5.263730631499627
PaDEL	3D	RDF20v	"Radial distribution function - 020 / weighted by relative van der Waals volumes"	RDFDescriptor	1.4650130808165025
PaDEL	3D	RDF25e	"Radial distribution function - 025 / weighted by relative Sanderson electronegativities"	RDFDescriptor	18.3589568441748
PaDEL	3D	RDF25i	"Radial distribution function - 025 / weighted by relative first ionization potential"	RDFDescriptor	24.05281374405077
PaDEL	3D	RDF25m	"Radial distribution function - 025 / weighted by relative mass"	RDFDescriptor	9.215093886296364
PaDEL	3D	RDF25p	"Radial distribution function - 025 / weighted by relative polarizabilities"	RDFDescriptor	9.192460399363014
PaDEL	3D	RDF25s	"Radial distribution function - 025 / weighted by relative I-state"	RDFDescriptor	15.389664476108196
PaDEL	3D	RDF25u	"Radial distribution function - 025 / unweighted"	RDFDescriptor	18.442130805494536
PaDEL	3D	RDF25v	"Radial distribution function - 025 / weighted by relative van der Waals volumes"	RDFDescriptor	8.498494379412996
PaDEL	3D	RDF30e	"Radial distribution function - 030 / weighted by relative Sanderson electronegativities"	RDFDescriptor	12.346572029230886
PaDEL	3D	RDF30i	"Radial distribution function - 030 / weighted by relative first ionization potential"	RDFDescriptor	14.950396173308157
PaDEL	3D	RDF30m	"Radial distribution function - 030 / weighted by relative mass"	RDFDescriptor	5.673321452740334
PaDEL	3D	RDF30p	"Radial distribution function - 030 / weighted by relative polarizabilities"	RDFDescriptor	4.586944120730815
PaDEL	3D	RDF30s	"Radial distribution function - 030 / weighted by relative I-state"	RDFDescriptor	18.49791405912208
PaDEL	3D	RDF30u	"Radial distribution function - 030 / unweighted"	RDFDescriptor	11.375820256254348
PaDEL	3D	RDF30v	"Radial distribution function - 030 / weighted by relative van der Waals volumes"	RDFDescriptor	3.9929371276265377
PaDEL	3D	RDF35e	"Radial distribution function - 035 / weighted by relative Sanderson electronegativities"	RDFDescriptor	13.52504903989912
PaDEL	3D	RDF35i	"Radial distribution function - 035 / weighted by relative first ionization potential"	RDFDescriptor	15.388294443098085
PaDEL	3D	RDF35m	"Radial distribution function - 035 / weighted by relative mass"	RDFDescriptor	8.265501953541659
PaDEL	3D	RDF35p	"Radial distribution function - 035 / weighted by relative polarizabilities"	RDFDescriptor	7.712619100431892
PaDEL	3D	RDF35s	"Radial distribution function - 035 / weighted by relative I-state"	RDFDescriptor	14.098326418640104
PaDEL	3D	RDF35u	"Radial distribution function - 035 / unweighted"	RDFDescriptor	12.781178539647126
PaDEL	3D	RDF35v	"Radial distribution function - 035 / weighted by relative van der Waals volumes"	RDFDescriptor	7.562039117850627
PaDEL	3D	RDF40e	"Radial distribution function - 040 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.095587394712403
PaDEL	3D	RDF40i	"Radial distribution function - 040 / weighted by relative first ionization potential"	RDFDescriptor	9.483959701526109
PaDEL	3D	RDF40m	"Radial distribution function - 040 / weighted by relative mass"	RDFDescriptor	6.127637250719725
PaDEL	3D	RDF40p	"Radial distribution function - 040 / weighted by relative polarizabilities"	RDFDescriptor	5.063212412432715
PaDEL	3D	RDF40s	"Radial distribution function - 040 / weighted by relative I-state"	RDFDescriptor	7.624250248660562
PaDEL	3D	RDF40u	"Radial distribution function - 040 / unweighted"	RDFDescriptor	7.661966489902164
PaDEL	3D	RDF40v	"Radial distribution function - 040 / weighted by relative van der Waals volumes"	RDFDescriptor	3.963240901787785
PaDEL	3D	RDF45e	"Radial distribution function - 045 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.722772555816762
PaDEL	3D	RDF45i	"Radial distribution function - 045 / weighted by relative first ionization potential"	RDFDescriptor	11.969123680134842
PaDEL	3D	RDF45m	"Radial distribution function - 045 / weighted by relative mass"	RDFDescriptor	6.521022386813591
PaDEL	3D	RDF45p	"Radial distribution function - 045 / weighted by relative polarizabilities"	RDFDescriptor	6.333038788820281
PaDEL	3D	RDF45s	"Radial distribution function - 045 / weighted by relative I-state"	RDFDescriptor	11.410031016305204
PaDEL	3D	RDF45u	"Radial distribution function - 045 / unweighted"	RDFDescriptor	10.050108101597544
PaDEL	3D	RDF45v	"Radial distribution function - 045 / weighted by relative van der Waals volumes"	RDFDescriptor	5.388439875028675
PaDEL	3D	RDF50e	"Radial distribution function - 050 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.892387983464344
PaDEL	3D	RDF50i	"Radial distribution function - 050 / weighted by relative first ionization potential"	RDFDescriptor	13.518374374613597
PaDEL	3D	RDF50m	"Radial distribution function - 050 / weighted by relative mass"	RDFDescriptor	3.200902059104525
PaDEL	3D	RDF50p	"Radial distribution function - 050 / weighted by relative polarizabilities"	RDFDescriptor	4.881469606309542
PaDEL	3D	RDF50s	"Radial distribution function - 050 / weighted by relative I-state"	RDFDescriptor	9.798764383577511
PaDEL	3D	RDF50u	"Radial distribution function - 050 / unweighted"	RDFDescriptor	10.923723173913524
PaDEL	3D	RDF50v	"Radial distribution function - 050 / weighted by relative van der Waals volumes"	RDFDescriptor	3.877433812071613
PaDEL	3D	RDF55e	"Radial distribution function - 055 / weighted by relative Sanderson electronegativities"	RDFDescriptor	14.677036163219045
PaDEL	3D	RDF55i	"Radial distribution function - 055 / weighted by relative first ionization potential"	RDFDescriptor	19.478596196954417
PaDEL	3D	RDF55m	"Radial distribution function - 055 / weighted by relative mass"	RDFDescriptor	3.2935735065837486
PaDEL	3D	RDF55p	"Radial distribution function - 055 / weighted by relative polarizabilities"	RDFDescriptor	4.778515822750051
PaDEL	3D	RDF55s	"Radial distribution function - 055 / weighted by relative I-state"	RDFDescriptor	14.354058783459616
PaDEL	3D	RDF55u	"Radial distribution function - 055 / unweighted"	RDFDescriptor	14.423840038036891
PaDEL	3D	RDF55v	"Radial distribution function - 055 / weighted by relative van der Waals volumes"	RDFDescriptor	3.860508317022867
PaDEL	3D	RDF60e	"Radial distribution function - 060 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.813070103321197
PaDEL	3D	RDF60i	"Radial distribution function - 060 / weighted by relative first ionization potential"	RDFDescriptor	9.430412682774504
PaDEL	3D	RDF60m	"Radial distribution function - 060 / weighted by relative mass"	RDFDescriptor	5.797187051173151
PaDEL	3D	RDF60p	"Radial distribution function - 060 / weighted by relative polarizabilities"	RDFDescriptor	4.186595083293094
PaDEL	3D	RDF60s	"Radial distribution function - 060 / weighted by relative I-state"	RDFDescriptor	7.435310073526199
PaDEL	3D	RDF60u	"Radial distribution function - 060 / unweighted"	RDFDescriptor	7.2871104298255425
PaDEL	3D	RDF60v	"Radial distribution function - 060 / weighted by relative van der Waals volumes"	RDFDescriptor	3.910970052166129
PaDEL	3D	RDF65e	"Radial distribution function - 065 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.749395203914279
PaDEL	3D	RDF65i	"Radial distribution function - 065 / weighted by relative first ionization potential"	RDFDescriptor	10.724610671274704
PaDEL	3D	RDF65m	"Radial distribution function - 065 / weighted by relative mass"	RDFDescriptor	4.836017846438064
PaDEL	3D	RDF65p	"Radial distribution function - 065 / weighted by relative polarizabilities"	RDFDescriptor	2.8194190153416763
PaDEL	3D	RDF65s	"Radial distribution function - 065 / weighted by relative I-state"	RDFDescriptor	15.752857156577653
PaDEL	3D	RDF65u	"Radial distribution function - 065 / unweighted"	RDFDescriptor	7.93720699935951
PaDEL	3D	RDF65v	"Radial distribution function - 065 / weighted by relative van der Waals volumes"	RDFDescriptor	3.0532394460147905
PaDEL	3D	RDF70e	"Radial distribution function - 070 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.754071644745438
PaDEL	3D	RDF70i	"Radial distribution function - 070 / weighted by relative first ionization potential"	RDFDescriptor	8.996884378671107
PaDEL	3D	RDF70m	"Radial distribution function - 070 / weighted by relative mass"	RDFDescriptor	4.222799885970564
PaDEL	3D	RDF70p	"Radial distribution function - 070 / weighted by relative polarizabilities"	RDFDescriptor	4.643942095920297
PaDEL	3D	RDF70s	"Radial distribution function - 070 / weighted by relative I-state"	RDFDescriptor	7.115142272351702
PaDEL	3D	RDF70u	"Radial distribution function - 070 / unweighted"	RDFDescriptor	7.663545360435994
PaDEL	3D	RDF70v	"Radial distribution function - 070 / weighted by relative van der Waals volumes"	RDFDescriptor	4.390560281561889
PaDEL	3D	RDF75e	"Radial distribution function - 075 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.960876571204842
PaDEL	3D	RDF75i	"Radial distribution function - 075 / weighted by relative first ionization potential"	RDFDescriptor	14.534672524493004
PaDEL	3D	RDF75m	"Radial distribution function - 075 / weighted by relative mass"	RDFDescriptor	3.505138962469416
PaDEL	3D	RDF75p	"Radial distribution function - 075 / weighted by relative polarizabilities"	RDFDescriptor	3.890558249345629
PaDEL	3D	RDF75s	"Radial distribution function - 075 / weighted by relative I-state"	RDFDescriptor	7.376577138746002
PaDEL	3D	RDF75u	"Radial distribution function - 075 / unweighted"	RDFDescriptor	10.745076665143989
PaDEL	3D	RDF75v	"Radial distribution function - 075 / weighted by relative van der Waals volumes"	RDFDescriptor	2.958610900488956
PaDEL	3D	RDF80e	"Radial distribution function - 080 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.935274921444492
PaDEL	3D	RDF80i	"Radial distribution function - 080 / weighted by relative first ionization potential"	RDFDescriptor	13.707284410517284
PaDEL	3D	RDF80m	"Radial distribution function - 080 / weighted by relative mass"	RDFDescriptor	4.838385290259367
PaDEL	3D	RDF80p	"Radial distribution function - 080 / weighted by relative polarizabilities"	RDFDescriptor	4.517120926509779
PaDEL	3D	RDF80s	"Radial distribution function - 080 / weighted by relative I-state"	RDFDescriptor	9.713739736971707
PaDEL	3D	RDF80u	"Radial distribution function - 080 / unweighted"	RDFDescriptor	10.547005672175862
PaDEL	3D	RDF80v	"Radial distribution function - 080 / weighted by relative van der Waals volumes"	RDFDescriptor	4.256615818751783
PaDEL	3D	RDF85e	"Radial distribution function - 085 / weighted by relative Sanderson electronegativities"	RDFDescriptor	4.542157984178472
PaDEL	3D	RDF85i	"Radial distribution function - 085 / weighted by relative first ionization potential"	RDFDescriptor	6.22991553357491
PaDEL	3D	RDF85m	"Radial distribution function - 085 / weighted by relative mass"	RDFDescriptor	0.8888738232292608
PaDEL	3D	RDF85p	"Radial distribution function - 085 / weighted by relative polarizabilities"	RDFDescriptor	1.741310011392877
PaDEL	3D	RDF85s	"Radial distribution function - 085 / weighted by relative I-state"	RDFDescriptor	3.2406880436159127
PaDEL	3D	RDF85u	"Radial distribution function - 085 / unweighted"	RDFDescriptor	4.611701206518282
PaDEL	3D	RDF85v	"Radial distribution function - 085 / weighted by relative van der Waals volumes"	RDFDescriptor	1.3768448985881383
PaDEL	3D	RDF90e	"Radial distribution function - 090 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.536358091490396
PaDEL	3D	RDF90i	"Radial distribution function - 090 / weighted by relative first ionization potential"	RDFDescriptor	9.849315175158385
PaDEL	3D	RDF90m	"Radial distribution function - 090 / weighted by relative mass"	RDFDescriptor	5.484978681601818
PaDEL	3D	RDF90p	"Radial distribution function - 090 / weighted by relative polarizabilities"	RDFDescriptor	3.383412941569027
PaDEL	3D	RDF90s	"Radial distribution function - 090 / weighted by relative I-state"	RDFDescriptor	9.129371581111052
PaDEL	3D	RDF90u	"Radial distribution function - 090 / unweighted"	RDFDescriptor	7.623240171230218
PaDEL	3D	RDF90v	"Radial distribution function - 090 / weighted by relative van der Waals volumes"	RDFDescriptor	3.2506035863633174
PaDEL	3D	RDF95e	"Radial distribution function - 095 / weighted by relative Sanderson electronegativities"	RDFDescriptor	6.415673529883901
PaDEL	3D	RDF95i	"Radial distribution function - 095 / weighted by relative first ionization potential"	RDFDescriptor	7.231377228719931
PaDEL	3D	RDF95m	"Radial distribution function - 095 / weighted by relative mass"	RDFDescriptor	3.946089917973586
PaDEL	3D	RDF95p	"Radial distribution function - 095 / weighted by relative polarizabilities"	RDFDescriptor	2.261122819010772
PaDEL	3D	RDF95s	"Radial distribution function - 095 / weighted by relative I-state"	RDFDescriptor	18.07917021830622
PaDEL	3D	RDF95u	"Radial distribution function - 095 / unweighted"	RDFDescriptor	5.566366065325544
PaDEL	3D	RDF95v	"Radial distribution function - 095 / weighted by relative van der Waals volumes"	RDFDescriptor	2.446719506507211
PaDEL	3D	RHSA	"THSA / total molecular surface area "	CPSADescriptor	0.7747120012520585
PaDEL	3D	RNCG	"Relative negative charge -- most negative charge / total negative charge"	CPSADescriptor	0.1856982943100462
PaDEL	3D	RNCS	"Relative negative charge surface area -- most negative surface area * RNCG"	CPSADescriptor	3.3846250176891743
PaDEL	3D	RPCG	"Relative positive charge -- most positive charge / total positive charge"	CPSADescriptor	0.2082034179857468
PaDEL	3D	RPCS	"Relative positive charge surface area -- most positive surface area * RPCG"	CPSADescriptor	6.259617188988977
PaDEL	3D	RPSA	"TPSA / total molecular surface area "	CPSADescriptor	0.2252879987479413
PaDEL	3D	TDB10e	"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	85.95078840334904
PaDEL	3D	TDB10i	"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1771.0390711886355
PaDEL	3D	TDB10m	"3D topological distance based autocorrelation - lag 10 / weighted by mass"	Autocorrelation3DDescriptor	542.2991343748797
PaDEL	3D	TDB10p	"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities"	Autocorrelation3DDescriptor	12.118614894579014
PaDEL	3D	TDB10r	"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.988684970234144
PaDEL	3D	TDB10s	"3D topological distance based autocorrelation - lag 10 / weighted by I-state"	Autocorrelation3DDescriptor	35.1442719921683
PaDEL	3D	TDB10u	"3D topological distance based autocorrelation - lag 10 / unweighted"	Autocorrelation3DDescriptor	10.64801509836592
PaDEL	3D	TDB10v	"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1561.2905396429292
PaDEL	3D	TDB1e	"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	10.347717659212046
PaDEL	3D	TDB1i	"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential"	Autocorrelation3DDescriptor	189.174924862806
PaDEL	3D	TDB1m	"3D topological distance based autocorrelation - lag 1 / weighted by mass"	Autocorrelation3DDescriptor	176.3202653939302
PaDEL	3D	TDB1p	"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.590478139385272
PaDEL	3D	TDB1r	"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.5836495816631975
PaDEL	3D	TDB1s	"3D topological distance based autocorrelation - lag 1 / weighted by I-state"	Autocorrelation3DDescriptor	4.091220247508864
PaDEL	3D	TDB1u	"3D topological distance based autocorrelation - lag 1 / unweighted"	Autocorrelation3DDescriptor	1.2864225075930102
PaDEL	3D	TDB1v	"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	367.4466880211593
PaDEL	3D	TDB2e	"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	17.981458808521573
PaDEL	3D	TDB2i	"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential"	Autocorrelation3DDescriptor	348.25543860021867
PaDEL	3D	TDB2m	"3D topological distance based autocorrelation - lag 2 / weighted by mass"	Autocorrelation3DDescriptor	233.42396132232744
PaDEL	3D	TDB2p	"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.798398789481568
PaDEL	3D	TDB2r	"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.8664397423358703
PaDEL	3D	TDB2s	"3D topological distance based autocorrelation - lag 2 / weighted by I-state"	Autocorrelation3DDescriptor	8.094856564101892
PaDEL	3D	TDB2u	"3D topological distance based autocorrelation - lag 2 / unweighted"	Autocorrelation3DDescriptor	2.239372184018084
PaDEL	3D	TDB2v	"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	520.1199822565734
PaDEL	3D	TDB3e	"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	24.914367259235185
PaDEL	3D	TDB3i	"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential"	Autocorrelation3DDescriptor	497.7335453999432
PaDEL	3D	TDB3m	"3D topological distance based autocorrelation - lag 3 / weighted by mass"	Autocorrelation3DDescriptor	278.4563532546164
PaDEL	3D	TDB3p	"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities"	Autocorrelation3DDescriptor	4.863039414631941
PaDEL	3D	TDB3r	"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.1251542971445825
PaDEL	3D	TDB3s	"3D topological distance based autocorrelation - lag 3 / weighted by I-state"	Autocorrelation3DDescriptor	10.558021011960438
PaDEL	3D	TDB3u	"3D topological distance based autocorrelation - lag 3 / unweighted"	Autocorrelation3DDescriptor	3.1416389093135897
PaDEL	3D	TDB3v	"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	652.4919343631694
PaDEL	3D	TDB4e	"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	32.7718614400567
PaDEL	3D	TDB4i	"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential"	Autocorrelation3DDescriptor	651.5049241828574
PaDEL	3D	TDB4m	"3D topological distance based autocorrelation - lag 4 / weighted by mass"	Autocorrelation3DDescriptor	333.1861674669277
PaDEL	3D	TDB4p	"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.896235821225948
PaDEL	3D	TDB4r	"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.40457855582942
PaDEL	3D	TDB4s	"3D topological distance based autocorrelation - lag 4 / weighted by I-state"	Autocorrelation3DDescriptor	15.441185778068805
PaDEL	3D	TDB4u	"3D topological distance based autocorrelation - lag 4 / unweighted"	Autocorrelation3DDescriptor	4.059213384628615
PaDEL	3D	TDB4v	"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	798.8471298724271
PaDEL	3D	TDB5e	"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	41.44983423863782
PaDEL	3D	TDB5i	"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential"	Autocorrelation3DDescriptor	830.7342351319744
PaDEL	3D	TDB5m	"3D topological distance based autocorrelation - lag 5 / weighted by mass"	Autocorrelation3DDescriptor	406.2336739513648
PaDEL	3D	TDB5p	"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities"	Autocorrelation3DDescriptor	7.219951572974142
PaDEL	3D	TDB5r	"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.7409937119224292
PaDEL	3D	TDB5s	"3D topological distance based autocorrelation - lag 5 / weighted by I-state"	Autocorrelation3DDescriptor	18.159975101819835
PaDEL	3D	TDB5u	"3D topological distance based autocorrelation - lag 5 / unweighted"	Autocorrelation3DDescriptor	5.202226205833961
PaDEL	3D	TDB5v	"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	992.425413548142
PaDEL	3D	TDB6e	"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	48.5030623689925
PaDEL	3D	TDB6i	"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1005.611188939834
PaDEL	3D	TDB6m	"3D topological distance based autocorrelation - lag 6 / weighted by mass"	Autocorrelation3DDescriptor	418.6882999487406
PaDEL	3D	TDB6p	"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.101781536251407
PaDEL	3D	TDB6r	"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.9685204847476807
PaDEL	3D	TDB6s	"3D topological distance based autocorrelation - lag 6 / weighted by I-state"	Autocorrelation3DDescriptor	20.848982755646727
PaDEL	3D	TDB6u	"3D topological distance based autocorrelation - lag 6 / unweighted"	Autocorrelation3DDescriptor	6.209393010835651
PaDEL	3D	TDB6v	"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1116.2779253028675
PaDEL	3D	TDB7e	"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	55.61061032449414
PaDEL	3D	TDB7i	"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1177.7275016916192
PaDEL	3D	TDB7m	"3D topological distance based autocorrelation - lag 7 / weighted by mass"	Autocorrelation3DDescriptor	407.9820036929861
PaDEL	3D	TDB7p	"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.507307611023837
PaDEL	3D	TDB7r	"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.0489256019596724
PaDEL	3D	TDB7s	"3D topological distance based autocorrelation - lag 7 / weighted by I-state"	Autocorrelation3DDescriptor	21.62325822287123
PaDEL	3D	TDB7u	"3D topological distance based autocorrelation - lag 7 / unweighted"	Autocorrelation3DDescriptor	7.176004980514924
PaDEL	3D	TDB7v	"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1110.059231090491
PaDEL	3D	TDB8e	"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	66.65066989080934
PaDEL	3D	TDB8i	"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1388.5132424980102
PaDEL	3D	TDB8m	"3D topological distance based autocorrelation - lag 8 / weighted by mass"	Autocorrelation3DDescriptor	577.69139281904
PaDEL	3D	TDB8p	"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities"	Autocorrelation3DDescriptor	10.377028409151322
PaDEL	3D	TDB8r	"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.552497129653577
PaDEL	3D	TDB8s	"3D topological distance based autocorrelation - lag 8 / weighted by I-state"	Autocorrelation3DDescriptor	23.626421083747346
PaDEL	3D	TDB8u	"3D topological distance based autocorrelation - lag 8 / unweighted"	Autocorrelation3DDescriptor	8.46422496893401
PaDEL	3D	TDB8v	"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1373.9617014019148
PaDEL	3D	TDB9e	"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	72.71955608258075
PaDEL	3D	TDB9i	"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1570.850007212788
PaDEL	3D	TDB9m	"3D topological distance based autocorrelation - lag 9 / weighted by mass"	Autocorrelation3DDescriptor	515.7549155404189
PaDEL	3D	TDB9p	"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities"	Autocorrelation3DDescriptor	9.859287959873264
PaDEL	3D	TDB9r	"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.42975664663366
PaDEL	3D	TDB9s	"3D topological distance based autocorrelation - lag 9 / weighted by I-state"	Autocorrelation3DDescriptor	38.648039035774566
PaDEL	3D	TDB9u	"3D topological distance based autocorrelation - lag 9 / unweighted"	Autocorrelation3DDescriptor	9.325333647132808
PaDEL	3D	TDB9v	"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1242.7101836520023
PaDEL	3D	THSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 "	CPSADescriptor	534.4811216506398
PaDEL	3D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	155.42831667848478
PaDEL	3D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	155.42831667848478
PaDEL	3D	Te	"T total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	23.35229076139055
PaDEL	3D	Ti	"T total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	24.05455415048011
PaDEL	3D	Tm	"T total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	18.07101545199632
PaDEL	3D	Tp	"T total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	20.39134912731491
PaDEL	3D	Ts	"T total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	23.444097985954805
PaDEL	3D	Tu	"T total size index / unweighted"	"PaDEL WHIM Descriptor"	23.612479299498272
PaDEL	3D	Tv	"T total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	19.694812957812093
PaDEL	3D	Ve	"V total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	105.16116945698232
PaDEL	3D	Vi	"V total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	112.22749189948618
PaDEL	3D	Vm	"V total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	59.91315249948073
PaDEL	3D	Vp	"V total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	78.4960283553318
PaDEL	3D	Vs	"V total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	106.99180968446652
PaDEL	3D	Vu	"V total size index / unweighted"	"PaDEL WHIM Descriptor"	107.53763145549092
PaDEL	3D	Vv	"V total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	71.88573275772995
PaDEL	3D	WNSA-1	"PNSA-1 * total molecular surface area /1000"	CPSADescriptor	125.73059311079729
PaDEL	3D	WNSA-2	"PNSA-2 * total molecular surface area / 1000"	CPSADescriptor	-207.17459734338289
PaDEL	3D	WNSA-3	"PNSA-3 * total molecular surface area / 1000"	CPSADescriptor	-24.13620158403207
PaDEL	3D	WPSA-1	"PPSA-1 * total molecular surface area / 1000"	CPSADescriptor	350.2444399848109
PaDEL	3D	WPSA-2	"PPSA-2 * total molecular surface area /1000"	CPSADescriptor	577.1208822793703
PaDEL	3D	WPSA-3	"PPSA-3 * total molecular surface area / 1000"	CPSADescriptor	25.905326406608363
PaDEL	3D	geomDiameter	"Geometrical diameter (maximum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	15.393705989462056
PaDEL	3D	geomRadius	"Geometrical radius (minimum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	8.0570434186493
PaDEL	3D	geomShape	"Petitjean geometric shape index "	"PaDEL Petitjean Shape Index Descriptor"	0.910589926055368
RDKit	2D	Asphericity	"Molecular asphericity"	"Geometrical descriptor"	0.7868210789086789
RDKit	2D	BalabanJ	"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982)."	"Topological descriptor"	2.2773946672996512
RDKit	2D	BertzCT	"A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981)."	"Topological descriptor"	595.5258778134936
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"	13.828062645816686
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"	10.726471127297383
RDKit	2D	Chi0v	"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	11.54296770822511
RDKit	2D	Chi1	"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	9.134560252985372
RDKit	2D	Chi1n	"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	5.868316775820229
RDKit	2D	Chi1v	"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	7.18724866880705
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"	3.930593369816307
RDKit	2D	Chi2v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	5.501290242728194
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"	2.511614441662582
RDKit	2D	Chi3v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	4.070370860773964
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"	1.6405015687627962
RDKit	2D	Chi4v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	2.716113609184941
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"	16.892809113842723
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"	9.00343567623629
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"	0.0
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"	17.217893605349545
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"	16.833005816060044
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"	7.109797541277533
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"	18.19910120538483
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"	6.923737199690624
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"	20.0216085997008
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"	0.9970148901139616
RDKit	2D	ExactMolWt	"The molecule's exact molecular weight."	"Molecular property descriptor"	281.08341234000005
RDKit	2D	FpDensityMorgan1	"Morgan fingerprint density"	"Topological descriptor"	1.5263157894736843
RDKit	2D	FpDensityMorgan2	"Morgan fingerprint density"	"Topological descriptor"	2.3157894736842106
RDKit	2D	FpDensityMorgan3	"Morgan fingerprint density"	"Topological descriptor"	3.0
RDKit	2D	FractionCSP3	"The fraction of C atoms that are SP3 hybridized."	"Constitutional descriptor"	0.3333333333333333
RDKit	2D	HallKierAlpha	"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991)."	"Topological descriptor"	-1.89
RDKit	2D	HeavyAtomCount	"Number of heavy atoms of a molecule."	"Constitutional descriptor"	19.0
RDKit	2D	HeavyAtomMolWt	"The average molecular weight of the molecule ignoring hydrogens"	"Constitutional descriptor"	266.217
RDKit	2D	InertialShapeFactor	"Inertial shape factor"	"Geometrical descriptor"	0.002568234617477
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"	2.793087622448968
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"	24922.720855112144
RDKit	2D	Kappa1	"Hall-Kier Kappa1 value"	"Topological descriptor"	13.539548732956249
RDKit	2D	Kappa2	"Hall-Kier Kappa2 value"	"Topological descriptor"	5.833524734894064
RDKit	2D	Kappa3	"Hall-Kier Kappa2 value"	"Topological descriptor"	3.11077755527582
RDKit	2D	LabuteASA	"Labute's Approximate Surface Area (ASA from MOE)"	"MOE-type descriptor"	112.56577034191064
RDKit	2D	MaxAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.906334255554585
RDKit	2D	MaxAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.4525718571728584
RDKit	2D	MaxEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.906334255554585
RDKit	2D	MaxPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.4131899633782656
RDKit	2D	MinAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.3058091091374824
RDKit	2D	MinAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.4131899633782656
RDKit	2D	MinEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	-1.002349388314997
RDKit	2D	MinPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	-0.4525718571728584
RDKit	2D	MolLogP	"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	2.2588
RDKit	2D	MolMR	"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	73.68780000000002
RDKit	2D	MolWt	"The average molecular weight of the molecule"	"Molecular property descriptor"	281.33700000000005
RDKit	2D	NHOHCount	"Number of NHs or OHs"	"Constitutional descriptor"	2.0
RDKit	2D	NOCount	"Number of Nitrogens and Oxygens"	"Constitutional descriptor"	6.0
RDKit	2D	NPR1	"Normalized principal moments ratio 1"	"Geometrical descriptor"	0.0772095129569194
RDKit	2D	NPR2	"Normalized principal moments ratio 2"	"Geometrical descriptor"	0.9631894137122992
RDKit	2D	NumAliphaticCarbocycles	"The number of aliphatic (containing at least one non-aromatic bond) carbocycles for a molecule"	"Constitutional descriptor"	0.0
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"	0.0
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"	1.0
RDKit	2D	NumAromaticRings	"The number of aromatic rings for a molecule"	"Constitutional descriptor"	2.0
RDKit	2D	NumHAcceptors	"Number of Hydrogen Bond Acceptors"	"Constitutional descriptor"	4.0
RDKit	2D	NumHDonors	"Number of Hydrogen Bond Donors"	"Constitutional descriptor"	2.0
RDKit	2D	NumHeteroatoms	"Number of Heteroatoms"	"Constitutional descriptor"	7.0
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"	4.0
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"	102.0
RDKit	2D	PBF	"Plane of Best Fit"	"Geometrical descriptor"	0.5325678506221938
RDKit	2D	PEOE_VSA1	"MOE Charge VSA Descriptor 1"	"MOE-type descriptor"	9.720841474747257
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"	0.0
RDKit	2D	PEOE_VSA12	"MOE Charge VSA Descriptor 12"	"MOE-type descriptor"	5.948339280986494
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"	6.093240070938415
RDKit	2D	PEOE_VSA2	"MOE Charge VSA Descriptor 2"	"MOE-type descriptor"	9.5256870961708
RDKit	2D	PEOE_VSA3	"MOE Charge VSA Descriptor 3"	"MOE-type descriptor"	9.77851570501903
RDKit	2D	PEOE_VSA4	"MOE Charge VSA Descriptor 4"	"MOE-type descriptor"	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"	6.923737199690624
RDKit	2D	PEOE_VSA7	"MOE Charge VSA Descriptor 7"	"MOE-type descriptor"	24.61992282831084
RDKit	2D	PEOE_VSA8	"MOE Charge VSA Descriptor 8"	"MOE-type descriptor"	10.648337082264565
RDKit	2D	PEOE_VSA9	"MOE Charge VSA Descriptor 9"	"MOE-type descriptor"	28.942768019414363
RDKit	2D	PMI1	"First Principal moment of Inertia"	"Geometrical descriptor"	375.0394948957222
RDKit	2D	PMI2	"Second Principal moment of Inertia"	"Geometrical descriptor"	4678.621291253643
RDKit	2D	PMI3	"Third Principal moment of Inertia"	"Geometrical descriptor"	4857.4259897868105
RDKit	2D	RadiusOfGyration	"Radius of gyration"	"Geometrical descriptor"	4.196934732131551
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"	13.74029863003634
RDKit	2D	SMR_VSA10	"MOE MR VSA Descriptor 10"	"MOE-type descriptor"	33.87454983006174
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"	9.967957041894415
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"	18.24004229813441
RDKit	2D	SMR_VSA6	"MOE MR VSA Descriptor 6"	"MOE-type descriptor"	18.179439752030653
RDKit	2D	SMR_VSA7	"MOE MR VSA Descriptor 7"	"MOE-type descriptor"	18.19910120538483
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"	5.316788604006331
RDKit	2D	SlogP_VSA10	"MOE logP VSA Descriptor 10"	"MOE-type descriptor"	10.742876465058316
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"	33.13274675302162
RDKit	2D	SlogP_VSA3	"MOE logP VSA Descriptor 3"	"MOE-type descriptor"	15.536431996704357
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"	13.344558822616634
RDKit	2D	SlogP_VSA6	"MOE logP VSA Descriptor 6"	"MOE-type descriptor"	23.094584680902603
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"	11.033401435232523
RDKit	2D	SlogP_VSA9	"MOE logP VSA Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	SpherocityIndex	"Molecular spherocity Index"	"Geometrical descriptor"	0.0684141817060597
RDKit	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	84.08
RDKit	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	84.08
RDKit	2D	VSA_EState1	"VSA EState Descriptor 1"	"MOE-type descriptor"	16.391699125016977
RDKit	2D	VSA_EState10	"VSA EState Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState2	"VSA EState Descriptor 2"	"MOE-type descriptor"	18.95012463622748
RDKit	2D	VSA_EState3	"VSA EState Descriptor 3"	"MOE-type descriptor"	2.451188980221718
RDKit	2D	VSA_EState4	"VSA EState Descriptor 4"	"MOE-type descriptor"	1.4277848639455786
RDKit	2D	VSA_EState5	"VSA EState Descriptor 5"	"MOE-type descriptor"	0.9376658443068075
RDKit	2D	VSA_EState6	"VSA EState Descriptor 6"	"MOE-type descriptor"	5.351801382590073
RDKit	2D	VSA_EState7	"VSA EState Descriptor 7"	"MOE-type descriptor"	0.274821788193902
RDKit	2D	VSA_EState8	"VSA EState Descriptor 8"	"MOE-type descriptor"	1.9910840337946216
RDKit	2D	VSA_EState9	"VSA EState Descriptor 9"	"MOE-type descriptor"	0.279384901258398
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"	2.0
RDKit	2D	fr_Ar_NH	"Number of aromatic amines"	"Constitutional descriptor"	1.0
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"	1.0
RDKit	2D	fr_C_O_noCOO	"Number of carbonyl O, excluding COOH"	"Constitutional descriptor"	1.0
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"	1.0
RDKit	2D	fr_NH1	"Number of Secondary amines"	"Constitutional descriptor"	2.0
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"	1.0
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"	0.0
RDKit	2D	fr_amide	"Number of amides"	"Constitutional descriptor"	1.0
RDKit	2D	fr_amidine	"Number of amidine groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_aniline	"Number of anilines"	"Constitutional descriptor"	1.0
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"	1.0
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"	1.0
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"	0.0
RDKit	2D	fr_ketone_Topliss	"Number of ketones excluding diaryl, a,b-unsat."	"Constitutional descriptor"	0.0
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"	1.0
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"	0.899936017126532