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"	3.0
Pybel	2D	MR	"molar refractivity"	"Molecular property descriptor"	0.0
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight descriptor"	354.48096000000004
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight Descriptor"	354.48096000000004
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"	94.83803051328258
PaDEL	3D	Ai	"A total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	95.0294479869135
PaDEL	3D	Am	"A total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	86.4040292925415
PaDEL	3D	Ap	"A total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	80.57928099542598
PaDEL	3D	As	"A total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	95.40055294408508
PaDEL	3D	Au	"A total size index / unweighted"	"PaDEL WHIM Descriptor"	92.52070306401365
PaDEL	3D	Av	"A total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	81.30362083956604
PaDEL	3D	DPSA-1	"Difference of PPSA-1 and PNSA-1"	CPSADescriptor	451.1805652560764
PaDEL	3D	DPSA-2	"Difference of FPSA-2 and PNSA-2"	CPSADescriptor	1827.8396476997896
PaDEL	3D	DPSA-3	"Difference of PPSA-3 and PNSA-3"	CPSADescriptor	100.16117956562366
PaDEL	3D	De	"D total accessibility index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.501705187474255
PaDEL	3D	Di	"D total accessibility index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.4916832578921315
PaDEL	3D	Dm	"D total accessibility index / weighted by relative mass"	"PaDEL WHIM Descriptor"	1.3467905244326213
PaDEL	3D	Dp	"D total accessibility index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.2137469613404157
PaDEL	3D	Ds	"D total accessibility index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.5149360569288854
PaDEL	3D	Du	"D total accessibility index / unweighted"	"PaDEL WHIM Descriptor"	1.440857878549728
PaDEL	3D	Dv	"D total accessibility index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	1.245794880173281
PaDEL	3D	E1e	"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5492285778459285
PaDEL	3D	E1i	"1st component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.533553182499344
PaDEL	3D	E1m	"1st component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6166910042819115
PaDEL	3D	E1p	"1st component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.4655271029778013
PaDEL	3D	E1s	"1st component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5520315580809966
PaDEL	3D	E1u	"1st component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5208286119210593
PaDEL	3D	E1v	"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.4970764786367152
PaDEL	3D	E2e	"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5870304106729561
PaDEL	3D	E2i	"2nd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5900146612906986
PaDEL	3D	E2m	"2nd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.514129088911472
PaDEL	3D	E2p	"2nd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.5246773202776541
PaDEL	3D	E2s	"2nd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5888866126035709
PaDEL	3D	E2u	"2nd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5788302449939715
PaDEL	3D	E2v	"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.5245326003740503
PaDEL	3D	E3e	"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.3654461989553703
PaDEL	3D	E3i	"3rd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.3681154141020888
PaDEL	3D	E3m	"3rd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.2159704312392376
PaDEL	3D	E3p	"3rd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2235425380849601
PaDEL	3D	E3s	"3rd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.374017886244318
PaDEL	3D	E3u	"3rd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.341199021634697
PaDEL	3D	E3v	"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.2241858011625156
PaDEL	3D	FNSA-1	"PNSA-1 / total molecular surface area"	CPSADescriptor	0.2148312242653514
PaDEL	3D	FNSA-2	"PNSA-2 / total molecular surface area"	CPSADescriptor	-0.4963832058423288
PaDEL	3D	FNSA-3	"PNSA-3 / total molecular surface area"	CPSADescriptor	-0.0613841769285363
PaDEL	3D	FPSA-1	"PPSA-1 / total molecular surface area"	CPSADescriptor	0.7851687757346485
PaDEL	3D	FPSA-2	"PPSA-2 / total molecular surface area"	CPSADescriptor	1.8141896987239785
PaDEL	3D	FPSA-3	"PPSA-3 / total molecular surface area"	CPSADescriptor	0.0652296143222272
PaDEL	3D	GRAV-1	"Gravitational index of heavy atoms "	"Gravitational Index Descriptor"	1808.645830719861
PaDEL	3D	GRAV-2	"Square root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	42.528176903317416
PaDEL	3D	GRAV-3	"Cube root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	12.183849072230917
PaDEL	3D	GRAV-4	"Gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	3945.256361662101
PaDEL	3D	GRAV-5	"Square root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	62.81127575254383
PaDEL	3D	GRAV-6	"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	15.80126086405038
PaDEL	3D	GRAVH-1	"Gravitational index - hydrogens included "	"Gravitational Index Descriptor"	2168.9156411678146
PaDEL	3D	GRAVH-2	"Square root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	46.57161840829471
PaDEL	3D	GRAVH-3	"Cube root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	12.944369065284985
PaDEL	3D	Ke	"K global shape index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.3961052656320697
PaDEL	3D	Ki	"K global shape index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.3938739905953373
PaDEL	3D	Km	"K global shape index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.4201463548899194
PaDEL	3D	Kp	"K global shape index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.4109078048294056
PaDEL	3D	Ks	"K global shape index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.3954288243770436
PaDEL	3D	Ku	"K global shape index / unweighted"	"PaDEL WHIM Descriptor"	0.3964486481920506
PaDEL	3D	Kv	"K global shape index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.4138537782278396
PaDEL	3D	L1e	"1st component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	10.287846735436318
PaDEL	3D	L1i	"1st component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	10.182669547106157
PaDEL	3D	L1m	"1st component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	10.667303684204816
PaDEL	3D	L1p	"1st component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	9.528676609213669
PaDEL	3D	L1s	"1st component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	10.315424753499082
PaDEL	3D	L1u	"1st component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	10.066016776410926
PaDEL	3D	L1v	"1st component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	9.766174948137312
PaDEL	3D	L2e	"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	7.045238265180362
PaDEL	3D	L2i	"2nd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	7.099293673842797
PaDEL	3D	L2m	"2nd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	6.5392776229938345
PaDEL	3D	L2p	"2nd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	6.709204230606579
PaDEL	3D	L2s	"2nd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	7.056079793743063
PaDEL	3D	L2u	"2nd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	7.036627790069301
PaDEL	3D	L2v	"2nd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	6.644769978890093
PaDEL	3D	L3e	"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.289885731575211
PaDEL	3D	L3i	"3rd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.315804587568289
PaDEL	3D	L3m	"3rd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.967511716332429
PaDEL	3D	L3p	"3rd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.025345840448476
PaDEL	3D	L3s	"3rd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.301792410412335
PaDEL	3D	L3u	"3rd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	1.268218467354874
PaDEL	3D	L3v	"3rd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.999920163559228
PaDEL	3D	LOBMAX	"The maximum L/B ratio "	"Length Over Breadth Descriptor"	1.2662519251033475
PaDEL	3D	LOBMIN	"The L/B ratio for the rotation that results in the minimum area"	"Length Over Breadth Descriptor"	1.2662519251033475
PaDEL	3D	MOMI-R	"Radius of gyration "	"Moment Of Inertia Descriptor"	8.451591218786165
PaDEL	3D	MOMI-X	"Moment of inertia along X axis "	"Moment Of Inertia Descriptor"	6065.591250563196
PaDEL	3D	MOMI-XY	"X/Y "	"Moment Of Inertia Descriptor"	1.4823767397563388
PaDEL	3D	MOMI-XZ	"X/Z "	"Moment Of Inertia Descriptor"	2.3059730539141525
PaDEL	3D	MOMI-Y	"Moment of inertia along Y axis "	"Moment Of Inertia Descriptor"	4091.80142125018
PaDEL	3D	MOMI-YZ	"Y/Z "	"Moment Of Inertia Descriptor"	1.5555917683201033
PaDEL	3D	MOMI-Z	"Moment of inertia along Z axis "	"Moment Of Inertia Descriptor"	2630.3825364600325
PaDEL	3D	P1e	"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5524277991616355
PaDEL	3D	P1i	"1st component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5475210601587781
PaDEL	3D	P1m	"1st component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.5869510885849007
PaDEL	3D	P1p	"1st component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.551963823779515
PaDEL	3D	P1s	"1st component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5524158254908823
PaDEL	3D	P1u	"1st component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5479337991836056
PaDEL	3D	P1v	"1st component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.5609241641541118
PaDEL	3D	P2e	"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.3783090445930776
PaDEL	3D	P2i	"2nd component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.3817282669047801
PaDEL	3D	P2m	"2nd component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.3598131480083789
PaDEL	3D	P2p	"2nd component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3886413794400886
PaDEL	3D	P2s	"2nd component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.3778700574271467
PaDEL	3D	P2u	"2nd component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.3830319662777615
PaDEL	3D	P2v	"2nd component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.3816450213311145
PaDEL	3D	PNSA-1	"Partial negative surface area -- sum of surface area on negative parts of molecule"	CPSADescriptor	169.94790707536646
PaDEL	3D	PNSA-2	"Partial negative surface area * total negative charge on the molecule"	CPSADescriptor	-392.67702927609446
PaDEL	3D	PNSA-3	"Charge weighted partial negative surface area"	CPSADescriptor	-48.55957243749354
PaDEL	3D	PPSA-1	"Partial positive surface area -- sum of surface area on positive parts of molecule"	CPSADescriptor	621.1284723314428
PaDEL	3D	PPSA-2	"Partial positive surface area * total positive charge on the molecule "	CPSADescriptor	1435.162618423695
PaDEL	3D	PPSA-3	"Charge weighted partial positive surface area"	CPSADescriptor	51.601607128130105
PaDEL	3D	RDF100e	"Radial distribution function - 100 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.402254861080848
PaDEL	3D	RDF100i	"Radial distribution function - 100 / weighted by relative first ionization potential"	RDFDescriptor	9.11187929941076
PaDEL	3D	RDF100m	"Radial distribution function - 100 / weighted by relative mass"	RDFDescriptor	2.212057395241618
PaDEL	3D	RDF100p	"Radial distribution function - 100 / weighted by relative polarizabilities"	RDFDescriptor	1.7696468159773244
PaDEL	3D	RDF100s	"Radial distribution function - 100 / weighted by relative I-state"	RDFDescriptor	20.996671624110864
PaDEL	3D	RDF100u	"Radial distribution function - 100 / unweighted"	RDFDescriptor	6.657729609124898
PaDEL	3D	RDF100v	"Radial distribution function - 100 / weighted by relative van der Waals volumes"	RDFDescriptor	1.632541833189493
PaDEL	3D	RDF105e	"Radial distribution function - 105 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.171402412296427
PaDEL	3D	RDF105i	"Radial distribution function - 105 / weighted by relative first ionization potential"	RDFDescriptor	9.77905002013153
PaDEL	3D	RDF105m	"Radial distribution function - 105 / weighted by relative mass"	RDFDescriptor	2.4927932241373165
PaDEL	3D	RDF105p	"Radial distribution function - 105 / weighted by relative polarizabilities"	RDFDescriptor	1.649647377613999
PaDEL	3D	RDF105s	"Radial distribution function - 105 / weighted by relative I-state"	RDFDescriptor	27.70652376229357
PaDEL	3D	RDF105u	"Radial distribution function - 105 / unweighted"	RDFDescriptor	6.970294882916567
PaDEL	3D	RDF105v	"Radial distribution function - 105 / weighted by relative van der Waals volumes"	RDFDescriptor	1.617581340640467
PaDEL	3D	RDF10e	"Radial distribution function - 010 / weighted by relative Sanderson electronegativities"	RDFDescriptor	15.256204726377002
PaDEL	3D	RDF10i	"Radial distribution function - 010 / weighted by relative first ionization potential"	RDFDescriptor	19.09920684883799
PaDEL	3D	RDF10m	"Radial distribution function - 010 / weighted by relative mass"	RDFDescriptor	1.3729113915087274
PaDEL	3D	RDF10p	"Radial distribution function - 010 / weighted by relative polarizabilities"	RDFDescriptor	5.494900487173448
PaDEL	3D	RDF10s	"Radial distribution function - 010 / weighted by relative I-state"	RDFDescriptor	15.023191887808494
PaDEL	3D	RDF10u	"Radial distribution function - 010 / unweighted"	RDFDescriptor	15.224869688486493
PaDEL	3D	RDF10v	"Radial distribution function - 010 / weighted by relative van der Waals volumes"	RDFDescriptor	3.9126978351585056
PaDEL	3D	RDF110e	"Radial distribution function - 110 / weighted by relative Sanderson electronegativities"	RDFDescriptor	4.725526595398043
PaDEL	3D	RDF110i	"Radial distribution function - 110 / weighted by relative first ionization potential"	RDFDescriptor	7.096811448715791
PaDEL	3D	RDF110m	"Radial distribution function - 110 / weighted by relative mass"	RDFDescriptor	0.1725267411121208
PaDEL	3D	RDF110p	"Radial distribution function - 110 / weighted by relative polarizabilities"	RDFDescriptor	1.1557013748079326
PaDEL	3D	RDF110s	"Radial distribution function - 110 / weighted by relative I-state"	RDFDescriptor	3.087160840873352
PaDEL	3D	RDF110u	"Radial distribution function - 110 / unweighted"	RDFDescriptor	5.104253638989904
PaDEL	3D	RDF110v	"Radial distribution function - 110 / weighted by relative van der Waals volumes"	RDFDescriptor	0.682984502372172
PaDEL	3D	RDF115e	"Radial distribution function - 115 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.6630750510822443
PaDEL	3D	RDF115i	"Radial distribution function - 115 / weighted by relative first ionization potential"	RDFDescriptor	2.4852908092634687
PaDEL	3D	RDF115m	"Radial distribution function - 115 / weighted by relative mass"	RDFDescriptor	0.0536761620750786
PaDEL	3D	RDF115p	"Radial distribution function - 115 / weighted by relative polarizabilities"	RDFDescriptor	0.2844619995171862
PaDEL	3D	RDF115s	"Radial distribution function - 115 / weighted by relative I-state"	RDFDescriptor	1.5206974658419898
PaDEL	3D	RDF115u	"Radial distribution function - 115 / unweighted"	RDFDescriptor	1.703552785433683
PaDEL	3D	RDF115v	"Radial distribution function - 115 / weighted by relative van der Waals volumes"	RDFDescriptor	0.1728879624596092
PaDEL	3D	RDF120e	"Radial distribution function - 120 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.8134773969328977
PaDEL	3D	RDF120i	"Radial distribution function - 120 / weighted by relative first ionization potential"	RDFDescriptor	1.3315424287564903
PaDEL	3D	RDF120m	"Radial distribution function - 120 / weighted by relative mass"	RDFDescriptor	0.0064304192942049
PaDEL	3D	RDF120p	"Radial distribution function - 120 / weighted by relative polarizabilities"	RDFDescriptor	0.1455545155915508
PaDEL	3D	RDF120s	"Radial distribution function - 120 / weighted by relative I-state"	RDFDescriptor	0.3759722926360289
PaDEL	3D	RDF120u	"Radial distribution function - 120 / unweighted"	RDFDescriptor	0.91301215980481
PaDEL	3D	RDF120v	"Radial distribution function - 120 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0670099269249513
PaDEL	3D	RDF125e	"Radial distribution function - 125 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.3084777157677394e-13
PaDEL	3D	RDF125i	"Radial distribution function - 125 / weighted by relative first ionization potential"	RDFDescriptor	2.1417848881802912e-13
PaDEL	3D	RDF125m	"Radial distribution function - 125 / weighted by relative mass"	RDFDescriptor	1.034332408157141e-15
PaDEL	3D	RDF125p	"Radial distribution function - 125 / weighted by relative polarizabilities"	RDFDescriptor	2.3412431715865172e-14
PaDEL	3D	RDF125s	"Radial distribution function - 125 / weighted by relative I-state"	RDFDescriptor	6.047511197178727e-14
PaDEL	3D	RDF125u	"Radial distribution function - 125 / unweighted"	RDFDescriptor	1.468579298987103e-13
PaDEL	3D	RDF125v	"Radial distribution function - 125 / weighted by relative van der Waals volumes"	RDFDescriptor	1.0778541167475868e-14
PaDEL	3D	RDF130e	"Radial distribution function - 130 / weighted by relative Sanderson electronegativities"	RDFDescriptor	4.481973196007514e-48
PaDEL	3D	RDF130i	"Radial distribution function - 130 / weighted by relative first ionization potential"	RDFDescriptor	7.336328578439433e-48
PaDEL	3D	RDF130m	"Radial distribution function - 130 / weighted by relative mass"	RDFDescriptor	3.5429339554339768e-50
PaDEL	3D	RDF130p	"Radial distribution function - 130 / weighted by relative polarizabilities"	RDFDescriptor	8.019539816334953e-49
PaDEL	3D	RDF130s	"Radial distribution function - 130 / weighted by relative I-state"	RDFDescriptor	2.0714745663365646e-48
PaDEL	3D	RDF130u	"Radial distribution function - 130 / unweighted"	RDFDescriptor	5.030374590987731e-48
PaDEL	3D	RDF130v	"Radial distribution function - 130 / weighted by relative van der Waals volumes"	RDFDescriptor	3.692010343205989e-49
PaDEL	3D	RDF135e	"Radial distribution function - 135 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.961068374942209e-104
PaDEL	3D	RDF135i	"Radial distribution function - 135 / weighted by relative first ionization potential"	RDFDescriptor	4.8468318733259375e-104
PaDEL	3D	RDF135m	"Radial distribution function - 135 / weighted by relative mass"	RDFDescriptor	2.3406810418432653e-106
PaDEL	3D	RDF135p	"Radial distribution function - 135 / weighted by relative polarizabilities"	RDFDescriptor	5.2982034236376696e-105
PaDEL	3D	RDF135s	"Radial distribution function - 135 / weighted by relative I-state"	RDFDescriptor	1.3685440674523052e-104
PaDEL	3D	RDF135u	"Radial distribution function - 135 / unweighted"	RDFDescriptor	3.3233762149124744e-104
PaDEL	3D	RDF135v	"Radial distribution function - 135 / weighted by relative van der Waals volumes"	RDFDescriptor	2.4391701130576e-105
PaDEL	3D	RDF140e	"Radial distribution function - 140 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.7731452304157424e-182
PaDEL	3D	RDF140i	"Radial distribution function - 140 / weighted by relative first ionization potential"	RDFDescriptor	6.176081822434676e-182
PaDEL	3D	RDF140m	"Radial distribution function - 140 / weighted by relative mass"	RDFDescriptor	2.98261586381903e-184
PaDEL	3D	RDF140p	"Radial distribution function - 140 / weighted by relative polarizabilities"	RDFDescriptor	6.751242607851294e-183
PaDEL	3D	RDF140s	"Radial distribution function - 140 / weighted by relative I-state"	RDFDescriptor	1.743869059025766e-182
PaDEL	3D	RDF140u	"Radial distribution function - 140 / unweighted"	RDFDescriptor	4.2348164670188886e-182
PaDEL	3D	RDF140v	"Radial distribution function - 140 / weighted by relative van der Waals volumes"	RDFDescriptor	3.1081156909912743e-183
PaDEL	3D	RDF145e	"Radial distribution function - 145 / weighted by relative Sanderson electronegativities"	RDFDescriptor	9.273304325309961e-282
PaDEL	3D	RDF145i	"Radial distribution function - 145 / weighted by relative first ionization potential"	RDFDescriptor	1.5179030432163124e-281
PaDEL	3D	RDF145m	"Radial distribution function - 145 / weighted by relative mass"	RDFDescriptor	7.330410811577362e-284
PaDEL	3D	RDF145p	"Radial distribution function - 145 / weighted by relative polarizabilities"	RDFDescriptor	1.659260999866312e-282
PaDEL	3D	RDF145s	"Radial distribution function - 145 / weighted by relative I-state"	RDFDescriptor	4.285927919624765e-282
PaDEL	3D	RDF145u	"Radial distribution function - 145 / unweighted"	RDFDescriptor	1.0407959265372107e-281
PaDEL	3D	RDF145v	"Radial distribution function - 145 / weighted by relative van der Waals volumes"	RDFDescriptor	7.638853243307931e-283
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	19.51138951235932
PaDEL	3D	RDF15i	"Radial distribution function - 015 / weighted by relative first ionization potential"	RDFDescriptor	19.367432712621664
PaDEL	3D	RDF15m	"Radial distribution function - 015 / weighted by relative mass"	RDFDescriptor	19.49991407879949
PaDEL	3D	RDF15p	"Radial distribution function - 015 / weighted by relative polarizabilities"	RDFDescriptor	18.431630768439323
PaDEL	3D	RDF15s	"Radial distribution function - 015 / weighted by relative I-state"	RDFDescriptor	21.0351971840496
PaDEL	3D	RDF15u	"Radial distribution function - 015 / unweighted"	RDFDescriptor	19.09742821659835
PaDEL	3D	RDF15v	"Radial distribution function - 015 / weighted by relative van der Waals volumes"	RDFDescriptor	18.725149174695
PaDEL	3D	RDF20e	"Radial distribution function - 020 / weighted by relative Sanderson electronegativities"	RDFDescriptor	9.848193298899742
PaDEL	3D	RDF20i	"Radial distribution function - 020 / weighted by relative first ionization potential"	RDFDescriptor	12.397602048314162
PaDEL	3D	RDF20m	"Radial distribution function - 020 / weighted by relative mass"	RDFDescriptor	0.8717300730900468
PaDEL	3D	RDF20p	"Radial distribution function - 020 / weighted by relative polarizabilities"	RDFDescriptor	3.6304731816889526
PaDEL	3D	RDF20s	"Radial distribution function - 020 / weighted by relative I-state"	RDFDescriptor	9.188122508561507
PaDEL	3D	RDF20u	"Radial distribution function - 020 / unweighted"	RDFDescriptor	9.930706649985195
PaDEL	3D	RDF20v	"Radial distribution function - 020 / weighted by relative van der Waals volumes"	RDFDescriptor	2.5583303046734525
PaDEL	3D	RDF25e	"Radial distribution function - 025 / weighted by relative Sanderson electronegativities"	RDFDescriptor	56.29517987905405
PaDEL	3D	RDF25i	"Radial distribution function - 025 / weighted by relative first ionization potential"	RDFDescriptor	74.76446288986111
PaDEL	3D	RDF25m	"Radial distribution function - 025 / weighted by relative mass"	RDFDescriptor	22.12625085906325
PaDEL	3D	RDF25p	"Radial distribution function - 025 / weighted by relative polarizabilities"	RDFDescriptor	24.94013001452077
PaDEL	3D	RDF25s	"Radial distribution function - 025 / weighted by relative I-state"	RDFDescriptor	55.920766782275024
PaDEL	3D	RDF25u	"Radial distribution function - 025 / unweighted"	RDFDescriptor	57.486872820404486
PaDEL	3D	RDF25v	"Radial distribution function - 025 / weighted by relative van der Waals volumes"	RDFDescriptor	22.818924471358613
PaDEL	3D	RDF30e	"Radial distribution function - 030 / weighted by relative Sanderson electronegativities"	RDFDescriptor	30.82345632831937
PaDEL	3D	RDF30i	"Radial distribution function - 030 / weighted by relative first ionization potential"	RDFDescriptor	45.44942428317624
PaDEL	3D	RDF30m	"Radial distribution function - 030 / weighted by relative mass"	RDFDescriptor	3.585437962271223
PaDEL	3D	RDF30p	"Radial distribution function - 030 / weighted by relative polarizabilities"	RDFDescriptor	8.00482512896911
PaDEL	3D	RDF30s	"Radial distribution function - 030 / weighted by relative I-state"	RDFDescriptor	25.0255831854597
PaDEL	3D	RDF30u	"Radial distribution function - 030 / unweighted"	RDFDescriptor	32.69250931650818
PaDEL	3D	RDF30v	"Radial distribution function - 030 / weighted by relative van der Waals volumes"	RDFDescriptor	5.609171593205378
PaDEL	3D	RDF35e	"Radial distribution function - 035 / weighted by relative Sanderson electronegativities"	RDFDescriptor	21.25550302551058
PaDEL	3D	RDF35i	"Radial distribution function - 035 / weighted by relative first ionization potential"	RDFDescriptor	27.89105044723262
PaDEL	3D	RDF35m	"Radial distribution function - 035 / weighted by relative mass"	RDFDescriptor	5.916541914209004
PaDEL	3D	RDF35p	"Radial distribution function - 035 / weighted by relative polarizabilities"	RDFDescriptor	7.588666407733151
PaDEL	3D	RDF35s	"Radial distribution function - 035 / weighted by relative I-state"	RDFDescriptor	23.381274162484274
PaDEL	3D	RDF35u	"Radial distribution function - 035 / unweighted"	RDFDescriptor	21.598005097888283
PaDEL	3D	RDF35v	"Radial distribution function - 035 / weighted by relative van der Waals volumes"	RDFDescriptor	6.396264304227971
PaDEL	3D	RDF40e	"Radial distribution function - 040 / weighted by relative Sanderson electronegativities"	RDFDescriptor	30.15410667727089
PaDEL	3D	RDF40i	"Radial distribution function - 040 / weighted by relative first ionization potential"	RDFDescriptor	38.12019499215954
PaDEL	3D	RDF40m	"Radial distribution function - 040 / weighted by relative mass"	RDFDescriptor	7.082926791281014
PaDEL	3D	RDF40p	"Radial distribution function - 040 / weighted by relative polarizabilities"	RDFDescriptor	11.639066008137071
PaDEL	3D	RDF40s	"Radial distribution function - 040 / weighted by relative I-state"	RDFDescriptor	33.60825375480014
PaDEL	3D	RDF40u	"Radial distribution function - 040 / unweighted"	RDFDescriptor	29.72788493501928
PaDEL	3D	RDF40v	"Radial distribution function - 040 / weighted by relative van der Waals volumes"	RDFDescriptor	9.722621228257829
PaDEL	3D	RDF45e	"Radial distribution function - 045 / weighted by relative Sanderson electronegativities"	RDFDescriptor	34.23439506375651
PaDEL	3D	RDF45i	"Radial distribution function - 045 / weighted by relative first ionization potential"	RDFDescriptor	46.37209983920944
PaDEL	3D	RDF45m	"Radial distribution function - 045 / weighted by relative mass"	RDFDescriptor	6.538162217952865
PaDEL	3D	RDF45p	"Radial distribution function - 045 / weighted by relative polarizabilities"	RDFDescriptor	13.378228549632
PaDEL	3D	RDF45s	"Radial distribution function - 045 / weighted by relative I-state"	RDFDescriptor	27.789123850652427
PaDEL	3D	RDF45u	"Radial distribution function - 045 / unweighted"	RDFDescriptor	36.0158808794916
PaDEL	3D	RDF45v	"Radial distribution function - 045 / weighted by relative van der Waals volumes"	RDFDescriptor	10.257283969710894
PaDEL	3D	RDF50e	"Radial distribution function - 050 / weighted by relative Sanderson electronegativities"	RDFDescriptor	45.62355056932836
PaDEL	3D	RDF50i	"Radial distribution function - 050 / weighted by relative first ionization potential"	RDFDescriptor	58.31821122191872
PaDEL	3D	RDF50m	"Radial distribution function - 050 / weighted by relative mass"	RDFDescriptor	11.144501922480872
PaDEL	3D	RDF50p	"Radial distribution function - 050 / weighted by relative polarizabilities"	RDFDescriptor	16.636644452554727
PaDEL	3D	RDF50s	"Radial distribution function - 050 / weighted by relative I-state"	RDFDescriptor	52.71681516066385
PaDEL	3D	RDF50u	"Radial distribution function - 050 / unweighted"	RDFDescriptor	44.968754755652405
PaDEL	3D	RDF50v	"Radial distribution function - 050 / weighted by relative van der Waals volumes"	RDFDescriptor	14.03479946068221
PaDEL	3D	RDF55e	"Radial distribution function - 055 / weighted by relative Sanderson electronegativities"	RDFDescriptor	33.60727136650251
PaDEL	3D	RDF55i	"Radial distribution function - 055 / weighted by relative first ionization potential"	RDFDescriptor	43.25963681471156
PaDEL	3D	RDF55m	"Radial distribution function - 055 / weighted by relative mass"	RDFDescriptor	10.13606150433072
PaDEL	3D	RDF55p	"Radial distribution function - 055 / weighted by relative polarizabilities"	RDFDescriptor	15.535866404064985
PaDEL	3D	RDF55s	"Radial distribution function - 055 / weighted by relative I-state"	RDFDescriptor	30.0317953790956
PaDEL	3D	RDF55u	"Radial distribution function - 055 / unweighted"	RDFDescriptor	34.50488238746304
PaDEL	3D	RDF55v	"Radial distribution function - 055 / weighted by relative van der Waals volumes"	RDFDescriptor	13.125211153432586
PaDEL	3D	RDF60e	"Radial distribution function - 060 / weighted by relative Sanderson electronegativities"	RDFDescriptor	50.3672260506982
PaDEL	3D	RDF60i	"Radial distribution function - 060 / weighted by relative first ionization potential"	RDFDescriptor	67.84102962128696
PaDEL	3D	RDF60m	"Radial distribution function - 060 / weighted by relative mass"	RDFDescriptor	11.483890602455975
PaDEL	3D	RDF60p	"Radial distribution function - 060 / weighted by relative polarizabilities"	RDFDescriptor	19.637741470124507
PaDEL	3D	RDF60s	"Radial distribution function - 060 / weighted by relative I-state"	RDFDescriptor	44.449869590240446
PaDEL	3D	RDF60u	"Radial distribution function - 060 / unweighted"	RDFDescriptor	52.30356411568297
PaDEL	3D	RDF60v	"Radial distribution function - 060 / weighted by relative van der Waals volumes"	RDFDescriptor	15.773240005606372
PaDEL	3D	RDF65e	"Radial distribution function - 065 / weighted by relative Sanderson electronegativities"	RDFDescriptor	45.58890742465958
PaDEL	3D	RDF65i	"Radial distribution function - 065 / weighted by relative first ionization potential"	RDFDescriptor	59.451012013230894
PaDEL	3D	RDF65m	"Radial distribution function - 065 / weighted by relative mass"	RDFDescriptor	9.414350006227629
PaDEL	3D	RDF65p	"Radial distribution function - 065 / weighted by relative polarizabilities"	RDFDescriptor	16.384843445504796
PaDEL	3D	RDF65s	"Radial distribution function - 065 / weighted by relative I-state"	RDFDescriptor	49.16590772554092
PaDEL	3D	RDF65u	"Radial distribution function - 065 / unweighted"	RDFDescriptor	45.75384950854804
PaDEL	3D	RDF65v	"Radial distribution function - 065 / weighted by relative van der Waals volumes"	RDFDescriptor	13.23443093787012
PaDEL	3D	RDF70e	"Radial distribution function - 070 / weighted by relative Sanderson electronegativities"	RDFDescriptor	42.22895630160576
PaDEL	3D	RDF70i	"Radial distribution function - 070 / weighted by relative first ionization potential"	RDFDescriptor	55.345073474017234
PaDEL	3D	RDF70m	"Radial distribution function - 070 / weighted by relative mass"	RDFDescriptor	11.394644890900404
PaDEL	3D	RDF70p	"Radial distribution function - 070 / weighted by relative polarizabilities"	RDFDescriptor	16.957071878036277
PaDEL	3D	RDF70s	"Radial distribution function - 070 / weighted by relative I-state"	RDFDescriptor	40.61423716807634
PaDEL	3D	RDF70u	"Radial distribution function - 070 / unweighted"	RDFDescriptor	43.33028356007297
PaDEL	3D	RDF70v	"Radial distribution function - 070 / weighted by relative van der Waals volumes"	RDFDescriptor	14.075084289323934
PaDEL	3D	RDF75e	"Radial distribution function - 075 / weighted by relative Sanderson electronegativities"	RDFDescriptor	46.169479458678886
PaDEL	3D	RDF75i	"Radial distribution function - 075 / weighted by relative first ionization potential"	RDFDescriptor	58.82386490059459
PaDEL	3D	RDF75m	"Radial distribution function - 075 / weighted by relative mass"	RDFDescriptor	11.43796648781629
PaDEL	3D	RDF75p	"Radial distribution function - 075 / weighted by relative polarizabilities"	RDFDescriptor	16.39431897481566
PaDEL	3D	RDF75s	"Radial distribution function - 075 / weighted by relative I-state"	RDFDescriptor	56.46635309078788
PaDEL	3D	RDF75u	"Radial distribution function - 075 / unweighted"	RDFDescriptor	45.13308625883883
PaDEL	3D	RDF75v	"Radial distribution function - 075 / weighted by relative van der Waals volumes"	RDFDescriptor	14.028640405141877
PaDEL	3D	RDF80e	"Radial distribution function - 080 / weighted by relative Sanderson electronegativities"	RDFDescriptor	39.06025772511386
PaDEL	3D	RDF80i	"Radial distribution function - 080 / weighted by relative first ionization potential"	RDFDescriptor	51.74597246774482
PaDEL	3D	RDF80m	"Radial distribution function - 080 / weighted by relative mass"	RDFDescriptor	10.71855896320903
PaDEL	3D	RDF80p	"Radial distribution function - 080 / weighted by relative polarizabilities"	RDFDescriptor	13.98837534672259
PaDEL	3D	RDF80s	"Radial distribution function - 080 / weighted by relative I-state"	RDFDescriptor	50.27997619198948
PaDEL	3D	RDF80u	"Radial distribution function - 080 / unweighted"	RDFDescriptor	39.64984276410018
PaDEL	3D	RDF80v	"Radial distribution function - 080 / weighted by relative van der Waals volumes"	RDFDescriptor	11.776457757811707
PaDEL	3D	RDF85e	"Radial distribution function - 085 / weighted by relative Sanderson electronegativities"	RDFDescriptor	20.297768573306325
PaDEL	3D	RDF85i	"Radial distribution function - 085 / weighted by relative first ionization potential"	RDFDescriptor	25.812660591966765
PaDEL	3D	RDF85m	"Radial distribution function - 085 / weighted by relative mass"	RDFDescriptor	5.835513248319541
PaDEL	3D	RDF85p	"Radial distribution function - 085 / weighted by relative polarizabilities"	RDFDescriptor	6.297969960231314
PaDEL	3D	RDF85s	"Radial distribution function - 085 / weighted by relative I-state"	RDFDescriptor	30.233790747838125
PaDEL	3D	RDF85u	"Radial distribution function - 085 / unweighted"	RDFDescriptor	19.433623267328947
PaDEL	3D	RDF85v	"Radial distribution function - 085 / weighted by relative van der Waals volumes"	RDFDescriptor	5.743930198240838
PaDEL	3D	RDF90e	"Radial distribution function - 090 / weighted by relative Sanderson electronegativities"	RDFDescriptor	20.776315664069
PaDEL	3D	RDF90i	"Radial distribution function - 090 / weighted by relative first ionization potential"	RDFDescriptor	27.583363995388392
PaDEL	3D	RDF90m	"Radial distribution function - 090 / weighted by relative mass"	RDFDescriptor	3.7794357655509
PaDEL	3D	RDF90p	"Radial distribution function - 090 / weighted by relative polarizabilities"	RDFDescriptor	5.8893704423394215
PaDEL	3D	RDF90s	"Radial distribution function - 090 / weighted by relative I-state"	RDFDescriptor	25.68326618924097
PaDEL	3D	RDF90u	"Radial distribution function - 090 / unweighted"	RDFDescriptor	20.33616566638873
PaDEL	3D	RDF90v	"Radial distribution function - 090 / weighted by relative van der Waals volumes"	RDFDescriptor	4.830988178593575
PaDEL	3D	RDF95e	"Radial distribution function - 095 / weighted by relative Sanderson electronegativities"	RDFDescriptor	17.268912527196708
PaDEL	3D	RDF95i	"Radial distribution function - 095 / weighted by relative first ionization potential"	RDFDescriptor	21.00176057618005
PaDEL	3D	RDF95m	"Radial distribution function - 095 / weighted by relative mass"	RDFDescriptor	6.117389131892856
PaDEL	3D	RDF95p	"Radial distribution function - 095 / weighted by relative polarizabilities"	RDFDescriptor	4.917593839524779
PaDEL	3D	RDF95s	"Radial distribution function - 095 / weighted by relative I-state"	RDFDescriptor	28.2838337597672
PaDEL	3D	RDF95u	"Radial distribution function - 095 / unweighted"	RDFDescriptor	15.68740151564239
PaDEL	3D	RDF95v	"Radial distribution function - 095 / weighted by relative van der Waals volumes"	RDFDescriptor	5.017781839272505
PaDEL	3D	RHSA	"THSA / total molecular surface area "	CPSADescriptor	0.6272632648125394
PaDEL	3D	RNCG	"Relative negative charge -- most negative charge / total negative charge"	CPSADescriptor	0.1695394924023673
PaDEL	3D	RNCS	"Relative negative charge surface area -- most negative surface area * RNCG"	CPSADescriptor	3.9543713590066094
PaDEL	3D	RPCG	"Relative positive charge -- most positive charge / total positive charge"	CPSADescriptor	0.1118703355130549
PaDEL	3D	RPCS	"Relative positive charge surface area -- most positive surface area * RPCG"	CPSADescriptor	3.6413071818499216
PaDEL	3D	RPSA	"TPSA / total molecular surface area "	CPSADescriptor	0.3727367351874603
PaDEL	3D	TDB10e	"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	61.70295974565583
PaDEL	3D	TDB10i	"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1342.0526275503469
PaDEL	3D	TDB10m	"3D topological distance based autocorrelation - lag 10 / weighted by mass"	Autocorrelation3DDescriptor	320.9777813877589
PaDEL	3D	TDB10p	"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities"	Autocorrelation3DDescriptor	7.764055755089725
PaDEL	3D	TDB10r	"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.926901117632202
PaDEL	3D	TDB10s	"3D topological distance based autocorrelation - lag 10 / weighted by I-state"	Autocorrelation3DDescriptor	28.35419208783977
PaDEL	3D	TDB10u	"3D topological distance based autocorrelation - lag 10 / unweighted"	Autocorrelation3DDescriptor	8.089972827364727
PaDEL	3D	TDB10v	"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1007.859938864724
PaDEL	3D	TDB1e	"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	9.570560181403286
PaDEL	3D	TDB1i	"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential"	Autocorrelation3DDescriptor	179.73378300868268
PaDEL	3D	TDB1m	"3D topological distance based autocorrelation - lag 1 / weighted by mass"	Autocorrelation3DDescriptor	103.50650344762217
PaDEL	3D	TDB1p	"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.250482881059448
PaDEL	3D	TDB1r	"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.4912528442577084
PaDEL	3D	TDB1s	"3D topological distance based autocorrelation - lag 1 / weighted by I-state"	Autocorrelation3DDescriptor	3.499005787874587
PaDEL	3D	TDB1u	"3D topological distance based autocorrelation - lag 1 / unweighted"	Autocorrelation3DDescriptor	1.2515157680458042
PaDEL	3D	TDB1v	"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	321.6975514467087
PaDEL	3D	TDB2e	"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	16.424157968081655
PaDEL	3D	TDB2i	"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential"	Autocorrelation3DDescriptor	331.08999885857367
PaDEL	3D	TDB2m	"3D topological distance based autocorrelation - lag 2 / weighted by mass"	Autocorrelation3DDescriptor	126.14624427126564
PaDEL	3D	TDB2p	"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.130400762734172
PaDEL	3D	TDB2r	"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.6990045880764241
PaDEL	3D	TDB2s	"3D topological distance based autocorrelation - lag 2 / weighted by I-state"	Autocorrelation3DDescriptor	6.031666697094931
PaDEL	3D	TDB2u	"3D topological distance based autocorrelation - lag 2 / unweighted"	Autocorrelation3DDescriptor	2.1892447740036887
PaDEL	3D	TDB2v	"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	419.6376527558879
PaDEL	3D	TDB3e	"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	22.05584768296569
PaDEL	3D	TDB3i	"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential"	Autocorrelation3DDescriptor	475.99518283133
PaDEL	3D	TDB3m	"3D topological distance based autocorrelation - lag 3 / weighted by mass"	Autocorrelation3DDescriptor	123.94523352470836
PaDEL	3D	TDB3p	"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.376875872064702
PaDEL	3D	TDB3r	"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.7773005797804471
PaDEL	3D	TDB3s	"3D topological distance based autocorrelation - lag 3 / weighted by I-state"	Autocorrelation3DDescriptor	7.401334151380965
PaDEL	3D	TDB3u	"3D topological distance based autocorrelation - lag 3 / unweighted"	Autocorrelation3DDescriptor	2.9571543504384965
PaDEL	3D	TDB3v	"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	436.9022495957281
PaDEL	3D	TDB4e	"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	28.09349443678556
PaDEL	3D	TDB4i	"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential"	Autocorrelation3DDescriptor	605.4242934939011
PaDEL	3D	TDB4m	"3D topological distance based autocorrelation - lag 4 / weighted by mass"	Autocorrelation3DDescriptor	153.60440908543248
PaDEL	3D	TDB4p	"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities"	Autocorrelation3DDescriptor	4.261053538310375
PaDEL	3D	TDB4r	"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.980575977757241
PaDEL	3D	TDB4s	"3D topological distance based autocorrelation - lag 4 / weighted by I-state"	Autocorrelation3DDescriptor	10.29498597426065
PaDEL	3D	TDB4u	"3D topological distance based autocorrelation - lag 4 / unweighted"	Autocorrelation3DDescriptor	3.760638801846021
PaDEL	3D	TDB4v	"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	546.1613951821436
PaDEL	3D	TDB5e	"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	35.850293023769176
PaDEL	3D	TDB5i	"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential"	Autocorrelation3DDescriptor	779.0985710163075
PaDEL	3D	TDB5m	"3D topological distance based autocorrelation - lag 5 / weighted by mass"	Autocorrelation3DDescriptor	188.5436391276617
PaDEL	3D	TDB5p	"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.302184502270964
PaDEL	3D	TDB5r	"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.2266307103126408
PaDEL	3D	TDB5s	"3D topological distance based autocorrelation - lag 5 / weighted by I-state"	Autocorrelation3DDescriptor	11.84597774462733
PaDEL	3D	TDB5u	"3D topological distance based autocorrelation - lag 5 / unweighted"	Autocorrelation3DDescriptor	4.807435918955636
PaDEL	3D	TDB5v	"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	678.7789194301316
PaDEL	3D	TDB6e	"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	43.1207782128638
PaDEL	3D	TDB6i	"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential"	Autocorrelation3DDescriptor	927.8254610300615
PaDEL	3D	TDB6m	"3D topological distance based autocorrelation - lag 6 / weighted by mass"	Autocorrelation3DDescriptor	236.0490512455505
PaDEL	3D	TDB6p	"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.256392418040947
PaDEL	3D	TDB6r	"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.471973032680824
PaDEL	3D	TDB6s	"3D topological distance based autocorrelation - lag 6 / weighted by I-state"	Autocorrelation3DDescriptor	15.86320630739034
PaDEL	3D	TDB6u	"3D topological distance based autocorrelation - lag 6 / unweighted"	Autocorrelation3DDescriptor	5.721040894621159
PaDEL	3D	TDB6v	"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	810.7775662343405
PaDEL	3D	TDB7e	"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	49.69270770451711
PaDEL	3D	TDB7i	"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1074.034209315563
PaDEL	3D	TDB7m	"3D topological distance based autocorrelation - lag 7 / weighted by mass"	Autocorrelation3DDescriptor	236.3879739216277
PaDEL	3D	TDB7p	"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.866956096616069
PaDEL	3D	TDB7r	"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.6220570708323605
PaDEL	3D	TDB7s	"3D topological distance based autocorrelation - lag 7 / weighted by I-state"	Autocorrelation3DDescriptor	18.96421688829179
PaDEL	3D	TDB7u	"3D topological distance based autocorrelation - lag 7 / unweighted"	Autocorrelation3DDescriptor	6.562088804507839
PaDEL	3D	TDB7v	"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	870.4633256431531
PaDEL	3D	TDB8e	"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	53.406096288645095
PaDEL	3D	TDB8i	"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1180.7148759913966
PaDEL	3D	TDB8m	"3D topological distance based autocorrelation - lag 8 / weighted by mass"	Autocorrelation3DDescriptor	239.01117218565133
PaDEL	3D	TDB8p	"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities"	Autocorrelation3DDescriptor	7.303875448830194
PaDEL	3D	TDB8r	"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.7058274746301771
PaDEL	3D	TDB8s	"3D topological distance based autocorrelation - lag 8 / weighted by I-state"	Autocorrelation3DDescriptor	17.38488582418638
PaDEL	3D	TDB8u	"3D topological distance based autocorrelation - lag 8 / unweighted"	Autocorrelation3DDescriptor	7.169015799320019
PaDEL	3D	TDB8v	"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	911.396187461994
PaDEL	3D	TDB9e	"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	57.26237827379394
PaDEL	3D	TDB9i	"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1253.4425701926336
PaDEL	3D	TDB9m	"3D topological distance based autocorrelation - lag 9 / weighted by mass"	Autocorrelation3DDescriptor	283.09504451189
PaDEL	3D	TDB9p	"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities"	Autocorrelation3DDescriptor	7.869440895335349
PaDEL	3D	TDB9r	"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.8653949898419144
PaDEL	3D	TDB9s	"3D topological distance based autocorrelation - lag 9 / weighted by I-state"	Autocorrelation3DDescriptor	19.69371547806632
PaDEL	3D	TDB9u	"3D topological distance based autocorrelation - lag 9 / unweighted"	Autocorrelation3DDescriptor	7.643649746628218
PaDEL	3D	TDB9v	"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1002.9471483391782
PaDEL	3D	THSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 "	CPSADescriptor	496.2131524627983
PaDEL	3D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	294.8632269440108
PaDEL	3D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	294.8632269440108
PaDEL	3D	Te	"T total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	18.62297073219189
PaDEL	3D	Ti	"T total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	18.59776780851724
PaDEL	3D	Tm	"T total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	18.17409302353108
PaDEL	3D	Tp	"T total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	17.263226680268723
PaDEL	3D	Ts	"T total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	18.67329695765448
PaDEL	3D	Tu	"T total size index / unweighted"	"PaDEL WHIM Descriptor"	18.3708630338351
PaDEL	3D	Tv	"T total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	17.410865090586633
PaDEL	3D	Ve	"V total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	206.9523466501481
PaDEL	3D	Vi	"V total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	208.74641560950928
PaDEL	3D	Vm	"V total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	172.06831492665702
PaDEL	3D	Vp	"V total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	163.3927005534223
PaDEL	3D	Vs	"V total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	208.8267113279744
PaDEL	3D	Vu	"V total size index / unweighted"	"PaDEL WHIM Descriptor"	200.72051168945404
PaDEL	3D	Vv	"V total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	163.60329112924592
PaDEL	3D	WNSA-1	"PNSA-1 * total molecular surface area /1000"	CPSADescriptor	134.4417750169458
PaDEL	3D	WNSA-2	"PNSA-2 * total molecular surface area / 1000"	CPSADescriptor	-310.63752259595447
PaDEL	3D	WNSA-3	"PNSA-3 * total molecular surface area / 1000"	CPSADescriptor	-38.41433074939509
PaDEL	3D	WPSA-1	"PPSA-1 * total molecular surface area / 1000"	CPSADescriptor	491.3600630384404
PaDEL	3D	WPSA-2	"PPSA-2 * total molecular surface area /1000"	CPSADescriptor	1135.3232480426127
PaDEL	3D	WPSA-3	"PPSA-3 * total molecular surface area / 1000"	CPSADescriptor	40.82081253849377
PaDEL	3D	geomDiameter	"Geometrical diameter (maximum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	11.95640721538038
PaDEL	3D	geomRadius	"Geometrical radius (minimum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	6.949347339858615
PaDEL	3D	geomShape	"Petitjean geometric shape index "	"PaDEL Petitjean Shape Index Descriptor"	0.720507931270512
RDKit	2D	Asphericity	"Molecular asphericity"	"Geometrical descriptor"	0.4809330356267435
RDKit	2D	BalabanJ	"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982)."	"Topological descriptor"	2.3892234453698933
RDKit	2D	BertzCT	"A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981)."	"Topological descriptor"	413.7542475909891
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"	18.65648977056288
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"	15.400413575617383
RDKit	2D	Chi0v	"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	15.400413575617383
RDKit	2D	Chi1	"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	11.95159616038172
RDKit	2D	Chi1n	"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	9.742553102734329
RDKit	2D	Chi1v	"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	9.742553102734329
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"	7.216284954336255
RDKit	2D	Chi2v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	7.216284954336255
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"	5.047496422818042
RDKit	2D	Chi3v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	5.047496422818042
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"	3.542498753851746
RDKit	2D	Chi4v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	3.542498753851746
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"	18.177238063448456
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"	19.802129157825057
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"	30.460700284539744
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"	6.4208216229260096
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"	51.36657298340809
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"	0.0
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"	6.076020106833881
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"	6.076020106833881
RDKit	2D	EState_VSA8	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	6.923737199690624
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"	5.106527394840706
RDKit	2D	Eccentricity	"Molecular eccentricity"	"Geometrical descriptor"	0.975026261247552
RDKit	2D	ExactMolWt	"The molecule's exact molecular weight."	"Molecular property descriptor"	354.2406241879999
RDKit	2D	FpDensityMorgan1	"Morgan fingerprint density"	"Topological descriptor"	1.2
RDKit	2D	FpDensityMorgan2	"Morgan fingerprint density"	"Topological descriptor"	1.92
RDKit	2D	FpDensityMorgan3	"Morgan fingerprint density"	"Topological descriptor"	2.6
RDKit	2D	FractionCSP3	"The fraction of C atoms that are SP3 hybridized."	"Constitutional descriptor"	0.8
RDKit	2D	HallKierAlpha	"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991)."	"Topological descriptor"	-1.2
RDKit	2D	HeavyAtomCount	"Number of heavy atoms of a molecule."	"Constitutional descriptor"	25.0
RDKit	2D	HeavyAtomMolWt	"The average molecular weight of the molecule ignoring hydrogens"	"Constitutional descriptor"	320.21500000000003
RDKit	2D	InertialShapeFactor	"Inertial shape factor"	"Geometrical descriptor"	0.0006283343555742
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"	2.8177026854760974
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"	271685.7106362908
RDKit	2D	Kappa1	"Hall-Kier Kappa1 value"	"Topological descriptor"	21.84201680672269
RDKit	2D	Kappa2	"Hall-Kier Kappa2 value"	"Topological descriptor"	12.20155848835638
RDKit	2D	Kappa3	"Hall-Kier Kappa2 value"	"Topological descriptor"	8.634319526627221
RDKit	2D	LabuteASA	"Labute's Approximate Surface Area (ASA from MOE)"	"MOE-type descriptor"	150.6834624723272
RDKit	2D	MaxAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	12.12579226349248
RDKit	2D	MaxAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.4812303897852169
RDKit	2D	MaxEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	12.12579226349248
RDKit	2D	MaxPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.3028395565322048
RDKit	2D	MinAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.1047766206523428
RDKit	2D	MinAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.3028395565322048
RDKit	2D	MinEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	-0.7668623889428152
RDKit	2D	MinPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	-0.4812303897852169
RDKit	2D	MolLogP	"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	3.4751000000000025
RDKit	2D	MolMR	"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	97.23740000000004
RDKit	2D	MolWt	"The average molecular weight of the molecule"	"Molecular property descriptor"	354.4870000000001
RDKit	2D	NHOHCount	"Number of NHs or OHs"	"Constitutional descriptor"	3.0
RDKit	2D	NOCount	"Number of Nitrogens and Oxygens"	"Constitutional descriptor"	5.0
RDKit	2D	NPR1	"Normalized principal moments ratio 1"	"Geometrical descriptor"	0.2220895987605465
RDKit	2D	NPR2	"Normalized principal moments ratio 2"	"Geometrical descriptor"	0.939827369037234
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"	0.0
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"	0.0
RDKit	2D	NumHAcceptors	"Number of Hydrogen Bond Acceptors"	"Constitutional descriptor"	4.0
RDKit	2D	NumHDonors	"Number of Hydrogen Bond Donors"	"Constitutional descriptor"	3.0
RDKit	2D	NumHeteroatoms	"Number of Heteroatoms"	"Constitutional descriptor"	5.0
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"	13.0
RDKit	2D	NumSaturatedCarbocycles	"The number of saturated carbocycles for a molecule"	"Constitutional descriptor"	1.0
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"	1.0
RDKit	2D	NumValenceElectrons	"The number of valence electrons the molecule has"	"Constitutional descriptor"	144.0
RDKit	2D	PBF	"Plane of Best Fit"	"Geometrical descriptor"	1.2040360343487828
RDKit	2D	PEOE_VSA1	"MOE Charge VSA Descriptor 1"	"MOE-type descriptor"	15.319582184522115
RDKit	2D	PEOE_VSA10	"MOE Charge VSA Descriptor 10"	"MOE-type descriptor"	5.783244946364939
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"	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"	5.969305287951849
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"	57.600707150914445
RDKit	2D	PEOE_VSA7	"MOE Charge VSA Descriptor 7"	"MOE-type descriptor"	19.26246486877803
RDKit	2D	PEOE_VSA8	"MOE Charge VSA Descriptor 8"	"MOE-type descriptor"	24.67745533817481
RDKit	2D	PEOE_VSA9	"MOE Charge VSA Descriptor 9"	"MOE-type descriptor"	12.207932775496603
RDKit	2D	PMI1	"First Principal moment of Inertia"	"Geometrical descriptor"	1495.744042482512
RDKit	2D	PMI2	"Second Principal moment of Inertia"	"Geometrical descriptor"	6329.612895177066
RDKit	2D	PMI3	"Third Principal moment of Inertia"	"Geometrical descriptor"	6734.86759771762
RDKit	2D	RadiusOfGyration	"Radius of gyration"	"Geometrical descriptor"	4.531780661480551
RDKit	2D	RingCount	"The number of rings for a molecule"	"Constitutional descriptor"	1.0
RDKit	2D	SMR_VSA1	"MOE MR VSA Descriptor 1"	"MOE-type descriptor"	24.90865655266576
RDKit	2D	SMR_VSA10	"MOE MR VSA Descriptor 10"	"MOE-type descriptor"	11.75255023431679
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"	11.835812092322788
RDKit	2D	SMR_VSA5	"MOE MR VSA Descriptor 5"	"MOE-type descriptor"	89.76070782737335
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"	12.152040213667762
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"	39.28006519433551
RDKit	2D	SlogP_VSA3	"MOE logP VSA Descriptor 3"	"MOE-type descriptor"	9.589074368143644
RDKit	2D	SlogP_VSA4	"MOE logP VSA Descriptor 4"	"MOE-type descriptor"	11.835812092322788
RDKit	2D	SlogP_VSA5	"MOE logP VSA Descriptor 5"	"MOE-type descriptor"	77.55277505187675
RDKit	2D	SlogP_VSA6	"MOE logP VSA Descriptor 6"	"MOE-type descriptor"	12.152040213667762
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"	0.2841231642478208
RDKit	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	94.83
RDKit	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	94.83
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"	22.598378221991908
RDKit	2D	VSA_EState3	"VSA EState Descriptor 3"	"MOE-type descriptor"	28.743531832721928
RDKit	2D	VSA_EState4	"VSA EState Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState5	"VSA EState Descriptor 5"	"MOE-type descriptor"	-1.0362429079982076
RDKit	2D	VSA_EState6	"VSA EState Descriptor 6"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState7	"VSA EState Descriptor 7"	"MOE-type descriptor"	10.740972308151322
RDKit	2D	VSA_EState8	"VSA EState Descriptor 8"	"MOE-type descriptor"	2.120027211799717
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"	1.0
RDKit	2D	fr_Al_OH	"Number of aliphatic hydroxyl groups"	"Constitutional descriptor"	2.0
RDKit	2D	fr_Al_OH_noTert	"Number of aliphatic hydroxyl groups excluding tert-OH"	"Constitutional descriptor"	2.0
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"	1.0
RDKit	2D	fr_COO2	"Number of carboxylic acids"	"Constitutional descriptor"	1.0
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"	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"	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"	0.0
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"	0.0
RDKit	2D	fr_benzodiazepine	"Number of benzodiazepines with no additional fused rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_bicyclic	Bicyclic	"Constitutional descriptor"	0.0
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"	1.0
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"	5.0
RDKit	2D	fr_urea	"Number of urea groups"	"Constitutional descriptor"	0.0
RDKit	2D	qed	"Quantitative estimation of drug-likeness"	"Topological descriptor"	0.3476126954257889