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"	6.0
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"	410.4596399999999
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight Descriptor"	410.4596399999999
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"	133.22930106475894
PaDEL	3D	Ai	"A total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	144.53621360731387
PaDEL	3D	Am	"A total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	77.83389448968428
PaDEL	3D	Ap	"A total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	106.58744664486812
PaDEL	3D	As	"A total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	134.0683855565787
PaDEL	3D	Au	"A total size index / unweighted"	"PaDEL WHIM Descriptor"	137.82246354707124
PaDEL	3D	Av	"A total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	95.35739221675166
PaDEL	3D	DPSA-1	"Difference of PPSA-1 and PNSA-1"	CPSADescriptor	424.0254892064563
PaDEL	3D	DPSA-2	"Difference of FPSA-2 and PNSA-2"	CPSADescriptor	1986.6532616290333
PaDEL	3D	DPSA-3	"Difference of PPSA-3 and PNSA-3"	CPSADescriptor	77.64495712498838
PaDEL	3D	De	"D total accessibility index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.354343631753002
PaDEL	3D	Di	"D total accessibility index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.5014002892212592
PaDEL	3D	Dm	"D total accessibility index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6921356750879306
PaDEL	3D	Dp	"D total accessibility index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.0466058071664277
PaDEL	3D	Ds	"D total accessibility index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.3682468275584896
PaDEL	3D	Du	"D total accessibility index / unweighted"	"PaDEL WHIM Descriptor"	1.4197372064442155
PaDEL	3D	Dv	"D total accessibility index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.9076288727642634
PaDEL	3D	E1e	"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.5355161412024498
PaDEL	3D	E1i	"1st component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5788050127094613
PaDEL	3D	E1m	"1st component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.3333269519022911
PaDEL	3D	E1p	"1st component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.45370322342678
PaDEL	3D	E1s	"1st component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.5387955715447863
PaDEL	3D	E1u	"1st component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.5572851998009548
PaDEL	3D	E1v	"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.4076037015433288
PaDEL	3D	E2e	"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.4209890308755269
PaDEL	3D	E2i	"2nd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.4540130058782585
PaDEL	3D	E2m	"2nd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.2551075443124787
PaDEL	3D	E2p	"2nd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3372501678473912
PaDEL	3D	E2s	"2nd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.4238275705572173
PaDEL	3D	E2u	"2nd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.4332132610515246
PaDEL	3D	E2v	"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.3048586590398877
PaDEL	3D	E3e	"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.3978384596750252
PaDEL	3D	E3i	"3rd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.4685822706335395
PaDEL	3D	E3m	"3rd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.1037011788731608
PaDEL	3D	E3p	"3rd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2556524158922564
PaDEL	3D	E3s	"3rd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.405623685456486
PaDEL	3D	E3u	"3rd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.4292387455917363
PaDEL	3D	E3v	"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.1951665121810468
PaDEL	3D	FNSA-1	"PNSA-1 / total molecular surface area"	CPSADescriptor	0.23039556220637
PaDEL	3D	FNSA-2	"PNSA-2 / total molecular surface area"	CPSADescriptor	-0.5820512852915601
PaDEL	3D	FNSA-3	"PNSA-3 / total molecular surface area"	CPSADescriptor	-0.0511379363471089
PaDEL	3D	FPSA-1	"PPSA-1 / total molecular surface area"	CPSADescriptor	0.7696044377936299
PaDEL	3D	FPSA-2	"PPSA-2 / total molecular surface area"	CPSADescriptor	1.9442616337489749
PaDEL	3D	FPSA-3	"PPSA-3 / total molecular surface area"	CPSADescriptor	0.0475986988130504
PaDEL	3D	GRAV-1	"Gravitational index of heavy atoms "	"Gravitational Index Descriptor"	2529.0023874991293
PaDEL	3D	GRAV-2	"Square root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	50.289187580424574
PaDEL	3D	GRAV-3	"Cube root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	13.624369490783344
PaDEL	3D	GRAV-4	"Gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	6107.730012462681
PaDEL	3D	GRAV-5	"Square root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	78.15196742541214
PaDEL	3D	GRAV-6	"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	18.279316127536465
PaDEL	3D	GRAVH-1	"Gravitational index - hydrogens included "	"Gravitational Index Descriptor"	2810.876013846369
PaDEL	3D	GRAVH-2	"Square root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	53.01769528984043
PaDEL	3D	GRAVH-3	"Cube root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	14.112823057717806
PaDEL	3D	Ke	"K global shape index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.6051913957689806
PaDEL	3D	Ki	"K global shape index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.6042187025245426
PaDEL	3D	Km	"K global shape index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6199641705499535
PaDEL	3D	Kp	"K global shape index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.6192995072089761
PaDEL	3D	Ks	"K global shape index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.605049550593265
PaDEL	3D	Ku	"K global shape index / unweighted"	"PaDEL WHIM Descriptor"	0.606632557980563
PaDEL	3D	Kv	"K global shape index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.6202866413291634
PaDEL	3D	L1e	"1st component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	18.843481299006235
PaDEL	3D	L1i	"1st component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	19.58042206473364
PaDEL	3D	L1m	"1st component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	14.874444495961418
PaDEL	3D	L1p	"1st component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	17.32360730642425
PaDEL	3D	L1s	"1st component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	18.89630211143365
PaDEL	3D	L1u	"1st component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	19.21022291250187
PaDEL	3D	L1v	"1st component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	16.432679194969676
PaDEL	3D	L2e	"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	5.589094816409167
PaDEL	3D	L2i	"2nd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	5.788451537670463
PaDEL	3D	L2m	"2nd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	4.42395484449916
PaDEL	3D	L2p	"2nd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	4.98708144150049
PaDEL	3D	L2s	"2nd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	5.602413068844037
PaDEL	3D	L2u	"2nd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	5.653100505433276
PaDEL	3D	L2v	"2nd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	4.765755272483028
PaDEL	3D	L3e	"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.1423804547474568
PaDEL	3D	L3i	"3rd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.2296915459231696
PaDEL	3D	L3m	"3rd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.623368989847777
PaDEL	3D	L3p	"3rd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.9050911146360616
PaDEL	3D	L3s	"3rd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.151223459969951
PaDEL	3D	L3u	"3rd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	1.1754318680438145
PaDEL	3D	L3v	"3rd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.8039869514171141
PaDEL	3D	LOBMAX	"The maximum L/B ratio "	"Length Over Breadth Descriptor"	1.597409253527355
PaDEL	3D	LOBMIN	"The L/B ratio for the rotation that results in the minimum area"	"Length Over Breadth Descriptor"	1.5605216100493084
PaDEL	3D	MOMI-R	"Radius of gyration "	"Moment Of Inertia Descriptor"	8.40745018450444
PaDEL	3D	MOMI-X	"Moment of inertia along X axis "	"Moment Of Inertia Descriptor"	7807.513554427572
PaDEL	3D	MOMI-XY	"X/Y "	"Moment Of Inertia Descriptor"	1.2337640392764833
PaDEL	3D	MOMI-XZ	"X/Z "	"Moment Of Inertia Descriptor"	3.927703492566404
PaDEL	3D	MOMI-Y	"Moment of inertia along Y axis "	"Moment Of Inertia Descriptor"	6328.206452674804
PaDEL	3D	MOMI-YZ	"Y/Z "	"Moment Of Inertia Descriptor"	3.183512703830895
PaDEL	3D	MOMI-Z	"Moment of inertia along Z axis "	"Moment Of Inertia Descriptor"	1987.8062509566007
PaDEL	3D	P1e	"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.7367942638459871
PaDEL	3D	P1i	"1st component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.7361458016830283
PaDEL	3D	P1m	"1st component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.7466427803666357
PaDEL	3D	P1p	"1st component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.7461996714726508
PaDEL	3D	P1s	"1st component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.73669970039551
PaDEL	3D	P1u	"1st component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.7377550386537087
PaDEL	3D	P1v	"1st component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.746857760886109
PaDEL	3D	P2e	"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.2185378028336404
PaDEL	3D	P2i	"2nd component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.2176226990212096
PaDEL	3D	P2m	"2nd component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.2220663733835662
PaDEL	3D	P2p	"2nd component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.2148142974745795
PaDEL	3D	P2s	"2nd component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.2184181860011634
PaDEL	3D	P2u	"2nd component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.2171033309137204
PaDEL	3D	P2v	"2nd component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.216601399534862
PaDEL	3D	PNSA-1	"Partial negative surface area -- sum of surface area on negative parts of molecule"	CPSADescriptor	181.17949351103164
PaDEL	3D	PNSA-2	"Partial negative surface area * total negative charge on the molecule"	CPSADescriptor	-457.7160951221402
PaDEL	3D	PNSA-3	"Charge weighted partial negative surface area"	CPSADescriptor	-40.21407928972867
PaDEL	3D	PPSA-1	"Partial positive surface area -- sum of surface area on positive parts of molecule"	CPSADescriptor	605.204982717488
PaDEL	3D	PPSA-2	"Partial positive surface area * total positive charge on the molecule "	CPSADescriptor	1528.9371665068936
PaDEL	3D	PPSA-3	"Charge weighted partial positive surface area"	CPSADescriptor	37.43087783525971
PaDEL	3D	RDF100e	"Radial distribution function - 100 / weighted by relative Sanderson electronegativities"	RDFDescriptor	20.61474435527059
PaDEL	3D	RDF100i	"Radial distribution function - 100 / weighted by relative first ionization potential"	RDFDescriptor	26.221119862417176
PaDEL	3D	RDF100m	"Radial distribution function - 100 / weighted by relative mass"	RDFDescriptor	6.3607692186055935
PaDEL	3D	RDF100p	"Radial distribution function - 100 / weighted by relative polarizabilities"	RDFDescriptor	8.184975068476945
PaDEL	3D	RDF100s	"Radial distribution function - 100 / weighted by relative I-state"	RDFDescriptor	19.57054219669084
PaDEL	3D	RDF100u	"Radial distribution function - 100 / unweighted"	RDFDescriptor	20.49243566724869
PaDEL	3D	RDF100v	"Radial distribution function - 100 / weighted by relative van der Waals volumes"	RDFDescriptor	6.950066308907468
PaDEL	3D	RDF105e	"Radial distribution function - 105 / weighted by relative Sanderson electronegativities"	RDFDescriptor	18.416757498031256
PaDEL	3D	RDF105i	"Radial distribution function - 105 / weighted by relative first ionization potential"	RDFDescriptor	23.85769340597677
PaDEL	3D	RDF105m	"Radial distribution function - 105 / weighted by relative mass"	RDFDescriptor	4.92184229547237
PaDEL	3D	RDF105p	"Radial distribution function - 105 / weighted by relative polarizabilities"	RDFDescriptor	7.207631417369471
PaDEL	3D	RDF105s	"Radial distribution function - 105 / weighted by relative I-state"	RDFDescriptor	14.459668309824153
PaDEL	3D	RDF105u	"Radial distribution function - 105 / unweighted"	RDFDescriptor	18.503241916716867
PaDEL	3D	RDF105v	"Radial distribution function - 105 / weighted by relative van der Waals volumes"	RDFDescriptor	6.102414899415846
PaDEL	3D	RDF10e	"Radial distribution function - 010 / weighted by relative Sanderson electronegativities"	RDFDescriptor	12.491245082878612
PaDEL	3D	RDF10i	"Radial distribution function - 010 / weighted by relative first ionization potential"	RDFDescriptor	15.577676198231956
PaDEL	3D	RDF10m	"Radial distribution function - 010 / weighted by relative mass"	RDFDescriptor	1.1198760256081537
PaDEL	3D	RDF10p	"Radial distribution function - 010 / weighted by relative polarizabilities"	RDFDescriptor	4.3560082148270975
PaDEL	3D	RDF10s	"Radial distribution function - 010 / weighted by relative I-state"	RDFDescriptor	11.023360342029616
PaDEL	3D	RDF10u	"Radial distribution function - 010 / unweighted"	RDFDescriptor	12.327465150917352
PaDEL	3D	RDF10v	"Radial distribution function - 010 / weighted by relative van der Waals volumes"	RDFDescriptor	3.13199149362111
PaDEL	3D	RDF110e	"Radial distribution function - 110 / weighted by relative Sanderson electronegativities"	RDFDescriptor	12.310896794068954
PaDEL	3D	RDF110i	"Radial distribution function - 110 / weighted by relative first ionization potential"	RDFDescriptor	17.846010739472902
PaDEL	3D	RDF110m	"Radial distribution function - 110 / weighted by relative mass"	RDFDescriptor	0.709702600220443
PaDEL	3D	RDF110p	"Radial distribution function - 110 / weighted by relative polarizabilities"	RDFDescriptor	3.770864495583057
PaDEL	3D	RDF110s	"Radial distribution function - 110 / weighted by relative I-state"	RDFDescriptor	6.211652151774189
PaDEL	3D	RDF110u	"Radial distribution function - 110 / unweighted"	RDFDescriptor	13.39443106405938
PaDEL	3D	RDF110v	"Radial distribution function - 110 / weighted by relative van der Waals volumes"	RDFDescriptor	2.35850151047012
PaDEL	3D	RDF115e	"Radial distribution function - 115 / weighted by relative Sanderson electronegativities"	RDFDescriptor	15.400792540982044
PaDEL	3D	RDF115i	"Radial distribution function - 115 / weighted by relative first ionization potential"	RDFDescriptor	20.68598009962397
PaDEL	3D	RDF115m	"Radial distribution function - 115 / weighted by relative mass"	RDFDescriptor	2.302620965931588
PaDEL	3D	RDF115p	"Radial distribution function - 115 / weighted by relative polarizabilities"	RDFDescriptor	6.22020786054588
PaDEL	3D	RDF115s	"Radial distribution function - 115 / weighted by relative I-state"	RDFDescriptor	9.621903435722706
PaDEL	3D	RDF115u	"Radial distribution function - 115 / unweighted"	RDFDescriptor	16.377380133959356
PaDEL	3D	RDF115v	"Radial distribution function - 115 / weighted by relative van der Waals volumes"	RDFDescriptor	4.525700592355992
PaDEL	3D	RDF120e	"Radial distribution function - 120 / weighted by relative Sanderson electronegativities"	RDFDescriptor	6.203872231874854
PaDEL	3D	RDF120i	"Radial distribution function - 120 / weighted by relative first ionization potential"	RDFDescriptor	9.279020400050628
PaDEL	3D	RDF120m	"Radial distribution function - 120 / weighted by relative mass"	RDFDescriptor	0.2862463551916208
PaDEL	3D	RDF120p	"Radial distribution function - 120 / weighted by relative polarizabilities"	RDFDescriptor	1.3485660852115058
PaDEL	3D	RDF120s	"Radial distribution function - 120 / weighted by relative I-state"	RDFDescriptor	3.1755809507674164
PaDEL	3D	RDF120u	"Radial distribution function - 120 / unweighted"	RDFDescriptor	6.557546950282743
PaDEL	3D	RDF120v	"Radial distribution function - 120 / weighted by relative van der Waals volumes"	RDFDescriptor	0.8242120436157534
PaDEL	3D	RDF125e	"Radial distribution function - 125 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.184013211183325
PaDEL	3D	RDF125i	"Radial distribution function - 125 / weighted by relative first ionization potential"	RDFDescriptor	8.196001973570546
PaDEL	3D	RDF125m	"Radial distribution function - 125 / weighted by relative mass"	RDFDescriptor	3.710096282712677
PaDEL	3D	RDF125p	"Radial distribution function - 125 / weighted by relative polarizabilities"	RDFDescriptor	2.3689131143619986
PaDEL	3D	RDF125s	"Radial distribution function - 125 / weighted by relative I-state"	RDFDescriptor	9.58865180752302
PaDEL	3D	RDF125u	"Radial distribution function - 125 / unweighted"	RDFDescriptor	6.415849290548758
PaDEL	3D	RDF125v	"Radial distribution function - 125 / weighted by relative van der Waals volumes"	RDFDescriptor	2.61557225843628
PaDEL	3D	RDF130e	"Radial distribution function - 130 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.663625551176988
PaDEL	3D	RDF130i	"Radial distribution function - 130 / weighted by relative first ionization potential"	RDFDescriptor	2.659842277909406
PaDEL	3D	RDF130m	"Radial distribution function - 130 / weighted by relative mass"	RDFDescriptor	0.0296412288988117
PaDEL	3D	RDF130p	"Radial distribution function - 130 / weighted by relative polarizabilities"	RDFDescriptor	0.3413416594992199
PaDEL	3D	RDF130s	"Radial distribution function - 130 / weighted by relative I-state"	RDFDescriptor	0.6474968282793908
PaDEL	3D	RDF130u	"Radial distribution function - 130 / unweighted"	RDFDescriptor	1.855650654564745
PaDEL	3D	RDF130v	"Radial distribution function - 130 / weighted by relative van der Waals volumes"	RDFDescriptor	0.1743892975448646
PaDEL	3D	RDF135e	"Radial distribution function - 135 / weighted by relative Sanderson electronegativities"	RDFDescriptor	6.208475415310696
PaDEL	3D	RDF135i	"Radial distribution function - 135 / weighted by relative first ionization potential"	RDFDescriptor	7.645368865352836
PaDEL	3D	RDF135m	"Radial distribution function - 135 / weighted by relative mass"	RDFDescriptor	1.6764909611941337
PaDEL	3D	RDF135p	"Radial distribution function - 135 / weighted by relative polarizabilities"	RDFDescriptor	2.5811795441775
PaDEL	3D	RDF135s	"Radial distribution function - 135 / weighted by relative I-state"	RDFDescriptor	5.694914015989971
PaDEL	3D	RDF135u	"Radial distribution function - 135 / unweighted"	RDFDescriptor	5.987305280902295
PaDEL	3D	RDF135v	"Radial distribution function - 135 / weighted by relative van der Waals volumes"	RDFDescriptor	2.247952754798802
PaDEL	3D	RDF140e	"Radial distribution function - 140 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.575140526496365
PaDEL	3D	RDF140i	"Radial distribution function - 140 / weighted by relative first ionization potential"	RDFDescriptor	2.4183035257966727
PaDEL	3D	RDF140m	"Radial distribution function - 140 / weighted by relative mass"	RDFDescriptor	0.048701959862751
PaDEL	3D	RDF140p	"Radial distribution function - 140 / weighted by relative polarizabilities"	RDFDescriptor	0.391058566888408
PaDEL	3D	RDF140s	"Radial distribution function - 140 / weighted by relative I-state"	RDFDescriptor	0.7004759592626703
PaDEL	3D	RDF140u	"Radial distribution function - 140 / unweighted"	RDFDescriptor	1.7396975927956762
PaDEL	3D	RDF140v	"Radial distribution function - 140 / weighted by relative van der Waals volumes"	RDFDescriptor	0.2213265867431769
PaDEL	3D	RDF145e	"Radial distribution function - 145 / weighted by relative Sanderson electronegativities"	RDFDescriptor	2.9242987115829653
PaDEL	3D	RDF145i	"Radial distribution function - 145 / weighted by relative first ionization potential"	RDFDescriptor	4.2641265809048985
PaDEL	3D	RDF145m	"Radial distribution function - 145 / weighted by relative mass"	RDFDescriptor	0.1415256529357941
PaDEL	3D	RDF145p	"Radial distribution function - 145 / weighted by relative polarizabilities"	RDFDescriptor	0.8800159472615834
PaDEL	3D	RDF145s	"Radial distribution function - 145 / weighted by relative I-state"	RDFDescriptor	1.4993587389724892
PaDEL	3D	RDF145u	"Radial distribution function - 145 / unweighted"	RDFDescriptor	3.1900987416735496
PaDEL	3D	RDF145v	"Radial distribution function - 145 / weighted by relative van der Waals volumes"	RDFDescriptor	0.5400170104674159
PaDEL	3D	RDF150e	"Radial distribution function - 150 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.2578827814678862
PaDEL	3D	RDF150i	"Radial distribution function - 150 / weighted by relative first ionization potential"	RDFDescriptor	0.4221160477490533
PaDEL	3D	RDF150m	"Radial distribution function - 150 / weighted by relative mass"	RDFDescriptor	0.0020385258976015
PaDEL	3D	RDF150p	"Radial distribution function - 150 / weighted by relative polarizabilities"	RDFDescriptor	0.0461426518588681
PaDEL	3D	RDF150s	"Radial distribution function - 150 / weighted by relative I-state"	RDFDescriptor	0.0915795443039045
PaDEL	3D	RDF150u	"Radial distribution function - 150 / unweighted"	RDFDescriptor	0.2894365792067204
PaDEL	3D	RDF150v	"Radial distribution function - 150 / weighted by relative van der Waals volumes"	RDFDescriptor	0.021243008389683
PaDEL	3D	RDF155e	"Radial distribution function - 155 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0007443575067506
PaDEL	3D	RDF155i	"Radial distribution function - 155 / weighted by relative first ionization potential"	RDFDescriptor	0.0012184033706883
PaDEL	3D	RDF155m	"Radial distribution function - 155 / weighted by relative mass"	RDFDescriptor	5.884036718466131e-06
PaDEL	3D	RDF155p	"Radial distribution function - 155 / weighted by relative polarizabilities"	RDFDescriptor	0.0001331869781883
PaDEL	3D	RDF155s	"Radial distribution function - 155 / weighted by relative I-state"	RDFDescriptor	0.0002643368421659
PaDEL	3D	RDF155u	"Radial distribution function - 155 / unweighted"	RDFDescriptor	0.0008354349579566
PaDEL	3D	RDF155v	"Radial distribution function - 155 / weighted by relative van der Waals volumes"	RDFDescriptor	6.131619922257288e-05
PaDEL	3D	RDF15e	"Radial distribution function - 015 / weighted by relative Sanderson electronegativities"	RDFDescriptor	16.21610047751172
PaDEL	3D	RDF15i	"Radial distribution function - 015 / weighted by relative first ionization potential"	RDFDescriptor	16.056488490497333
PaDEL	3D	RDF15m	"Radial distribution function - 015 / weighted by relative mass"	RDFDescriptor	16.165304460669965
PaDEL	3D	RDF15p	"Radial distribution function - 015 / weighted by relative polarizabilities"	RDFDescriptor	14.817595267701202
PaDEL	3D	RDF15s	"Radial distribution function - 015 / weighted by relative I-state"	RDFDescriptor	17.059747504679667
PaDEL	3D	RDF15u	"Radial distribution function - 015 / unweighted"	RDFDescriptor	15.69561601722746
PaDEL	3D	RDF15v	"Radial distribution function - 015 / weighted by relative van der Waals volumes"	RDFDescriptor	15.186144692247588
PaDEL	3D	RDF20e	"Radial distribution function - 020 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.137819893747052
PaDEL	3D	RDF20i	"Radial distribution function - 020 / weighted by relative first ionization potential"	RDFDescriptor	13.510328949680856
PaDEL	3D	RDF20m	"Radial distribution function - 020 / weighted by relative mass"	RDFDescriptor	0.7161216967248067
PaDEL	3D	RDF20p	"Radial distribution function - 020 / weighted by relative polarizabilities"	RDFDescriptor	3.084096019950762
PaDEL	3D	RDF20s	"Radial distribution function - 020 / weighted by relative I-state"	RDFDescriptor	6.207701998272619
PaDEL	3D	RDF20u	"Radial distribution function - 020 / unweighted"	RDFDescriptor	10.255773310323782
PaDEL	3D	RDF20v	"Radial distribution function - 020 / weighted by relative van der Waals volumes"	RDFDescriptor	2.124015112838183
PaDEL	3D	RDF25e	"Radial distribution function - 025 / weighted by relative Sanderson electronegativities"	RDFDescriptor	44.26297570219632
PaDEL	3D	RDF25i	"Radial distribution function - 025 / weighted by relative first ionization potential"	RDFDescriptor	48.14932473473559
PaDEL	3D	RDF25m	"Radial distribution function - 025 / weighted by relative mass"	RDFDescriptor	31.42925141938361
PaDEL	3D	RDF25p	"Radial distribution function - 025 / weighted by relative polarizabilities"	RDFDescriptor	29.65774729144459
PaDEL	3D	RDF25s	"Radial distribution function - 025 / weighted by relative I-state"	RDFDescriptor	51.54518797357696
PaDEL	3D	RDF25u	"Radial distribution function - 025 / unweighted"	RDFDescriptor	42.21855594303935
PaDEL	3D	RDF25v	"Radial distribution function - 025 / weighted by relative van der Waals volumes"	RDFDescriptor	29.75816420631193
PaDEL	3D	RDF30e	"Radial distribution function - 030 / weighted by relative Sanderson electronegativities"	RDFDescriptor	14.567561446731336
PaDEL	3D	RDF30i	"Radial distribution function - 030 / weighted by relative first ionization potential"	RDFDescriptor	17.524597088239055
PaDEL	3D	RDF30m	"Radial distribution function - 030 / weighted by relative mass"	RDFDescriptor	5.835892579239745
PaDEL	3D	RDF30p	"Radial distribution function - 030 / weighted by relative polarizabilities"	RDFDescriptor	7.048243102326536
PaDEL	3D	RDF30s	"Radial distribution function - 030 / weighted by relative I-state"	RDFDescriptor	14.54587290122168
PaDEL	3D	RDF30u	"Radial distribution function - 030 / unweighted"	RDFDescriptor	14.27963168041848
PaDEL	3D	RDF30v	"Radial distribution function - 030 / weighted by relative van der Waals volumes"	RDFDescriptor	6.430874925670392
PaDEL	3D	RDF35e	"Radial distribution function - 035 / weighted by relative Sanderson electronegativities"	RDFDescriptor	27.51152606371579
PaDEL	3D	RDF35i	"Radial distribution function - 035 / weighted by relative first ionization potential"	RDFDescriptor	33.84761767079956
PaDEL	3D	RDF35m	"Radial distribution function - 035 / weighted by relative mass"	RDFDescriptor	11.865026222531242
PaDEL	3D	RDF35p	"Radial distribution function - 035 / weighted by relative polarizabilities"	RDFDescriptor	10.831468465576062
PaDEL	3D	RDF35s	"Radial distribution function - 035 / weighted by relative I-state"	RDFDescriptor	33.430913415850675
PaDEL	3D	RDF35u	"Radial distribution function - 035 / unweighted"	RDFDescriptor	26.79971992162395
PaDEL	3D	RDF35v	"Radial distribution function - 035 / weighted by relative van der Waals volumes"	RDFDescriptor	10.360440739984613
PaDEL	3D	RDF40e	"Radial distribution function - 040 / weighted by relative Sanderson electronegativities"	RDFDescriptor	21.55127746037948
PaDEL	3D	RDF40i	"Radial distribution function - 040 / weighted by relative first ionization potential"	RDFDescriptor	27.08190410483959
PaDEL	3D	RDF40m	"Radial distribution function - 040 / weighted by relative mass"	RDFDescriptor	5.711941247136898
PaDEL	3D	RDF40p	"Radial distribution function - 040 / weighted by relative polarizabilities"	RDFDescriptor	9.466771385658337
PaDEL	3D	RDF40s	"Radial distribution function - 040 / weighted by relative I-state"	RDFDescriptor	17.805929570222485
PaDEL	3D	RDF40u	"Radial distribution function - 040 / unweighted"	RDFDescriptor	21.92292878747861
PaDEL	3D	RDF40v	"Radial distribution function - 040 / weighted by relative van der Waals volumes"	RDFDescriptor	7.677704899655805
PaDEL	3D	RDF45e	"Radial distribution function - 045 / weighted by relative Sanderson electronegativities"	RDFDescriptor	28.323815243694327
PaDEL	3D	RDF45i	"Radial distribution function - 045 / weighted by relative first ionization potential"	RDFDescriptor	35.05592036927663
PaDEL	3D	RDF45m	"Radial distribution function - 045 / weighted by relative mass"	RDFDescriptor	8.087115524756197
PaDEL	3D	RDF45p	"Radial distribution function - 045 / weighted by relative polarizabilities"	RDFDescriptor	13.629088894241782
PaDEL	3D	RDF45s	"Radial distribution function - 045 / weighted by relative I-state"	RDFDescriptor	22.40642250338825
PaDEL	3D	RDF45u	"Radial distribution function - 045 / unweighted"	RDFDescriptor	28.67226768289889
PaDEL	3D	RDF45v	"Radial distribution function - 045 / weighted by relative van der Waals volumes"	RDFDescriptor	11.378869661780255
PaDEL	3D	RDF50e	"Radial distribution function - 050 / weighted by relative Sanderson electronegativities"	RDFDescriptor	32.490582681531265
PaDEL	3D	RDF50i	"Radial distribution function - 050 / weighted by relative first ionization potential"	RDFDescriptor	36.52814330009686
PaDEL	3D	RDF50m	"Radial distribution function - 050 / weighted by relative mass"	RDFDescriptor	19.352033439042
PaDEL	3D	RDF50p	"Radial distribution function - 050 / weighted by relative polarizabilities"	RDFDescriptor	17.710582753709915
PaDEL	3D	RDF50s	"Radial distribution function - 050 / weighted by relative I-state"	RDFDescriptor	40.04975629571185
PaDEL	3D	RDF50u	"Radial distribution function - 050 / unweighted"	RDFDescriptor	30.6369491377495
PaDEL	3D	RDF50v	"Radial distribution function - 050 / weighted by relative van der Waals volumes"	RDFDescriptor	17.699508889082296
PaDEL	3D	RDF55e	"Radial distribution function - 055 / weighted by relative Sanderson electronegativities"	RDFDescriptor	32.86285008167844
PaDEL	3D	RDF55i	"Radial distribution function - 055 / weighted by relative first ionization potential"	RDFDescriptor	37.867202035517366
PaDEL	3D	RDF55m	"Radial distribution function - 055 / weighted by relative mass"	RDFDescriptor	13.328008972587924
PaDEL	3D	RDF55p	"Radial distribution function - 055 / weighted by relative polarizabilities"	RDFDescriptor	12.807632261405274
PaDEL	3D	RDF55s	"Radial distribution function - 055 / weighted by relative I-state"	RDFDescriptor	39.75483472053289
PaDEL	3D	RDF55u	"Radial distribution function - 055 / unweighted"	RDFDescriptor	30.03490426671277
PaDEL	3D	RDF55v	"Radial distribution function - 055 / weighted by relative van der Waals volumes"	RDFDescriptor	12.37183858325589
PaDEL	3D	RDF60e	"Radial distribution function - 060 / weighted by relative Sanderson electronegativities"	RDFDescriptor	26.08574229296373
PaDEL	3D	RDF60i	"Radial distribution function - 060 / weighted by relative first ionization potential"	RDFDescriptor	31.08280586945933
PaDEL	3D	RDF60m	"Radial distribution function - 060 / weighted by relative mass"	RDFDescriptor	9.35057457828026
PaDEL	3D	RDF60p	"Radial distribution function - 060 / weighted by relative polarizabilities"	RDFDescriptor	11.806982373618856
PaDEL	3D	RDF60s	"Radial distribution function - 060 / weighted by relative I-state"	RDFDescriptor	26.45414005753324
PaDEL	3D	RDF60u	"Radial distribution function - 060 / unweighted"	RDFDescriptor	25.23536879274181
PaDEL	3D	RDF60v	"Radial distribution function - 060 / weighted by relative van der Waals volumes"	RDFDescriptor	10.637978235349207
PaDEL	3D	RDF65e	"Radial distribution function - 065 / weighted by relative Sanderson electronegativities"	RDFDescriptor	33.83120046281805
PaDEL	3D	RDF65i	"Radial distribution function - 065 / weighted by relative first ionization potential"	RDFDescriptor	39.692419552703306
PaDEL	3D	RDF65m	"Radial distribution function - 065 / weighted by relative mass"	RDFDescriptor	13.842319925158971
PaDEL	3D	RDF65p	"Radial distribution function - 065 / weighted by relative polarizabilities"	RDFDescriptor	16.49753100904832
PaDEL	3D	RDF65s	"Radial distribution function - 065 / weighted by relative I-state"	RDFDescriptor	37.39652851376106
PaDEL	3D	RDF65u	"Radial distribution function - 065 / unweighted"	RDFDescriptor	32.65541097527596
PaDEL	3D	RDF65v	"Radial distribution function - 065 / weighted by relative van der Waals volumes"	RDFDescriptor	15.13037800365049
PaDEL	3D	RDF70e	"Radial distribution function - 070 / weighted by relative Sanderson electronegativities"	RDFDescriptor	25.85284414784052
PaDEL	3D	RDF70i	"Radial distribution function - 070 / weighted by relative first ionization potential"	RDFDescriptor	31.54669810194865
PaDEL	3D	RDF70m	"Radial distribution function - 070 / weighted by relative mass"	RDFDescriptor	8.916996572081851
PaDEL	3D	RDF70p	"Radial distribution function - 070 / weighted by relative polarizabilities"	RDFDescriptor	11.556385086013112
PaDEL	3D	RDF70s	"Radial distribution function - 070 / weighted by relative I-state"	RDFDescriptor	25.39001296413284
PaDEL	3D	RDF70u	"Radial distribution function - 070 / unweighted"	RDFDescriptor	25.343396803188828
PaDEL	3D	RDF70v	"Radial distribution function - 070 / weighted by relative van der Waals volumes"	RDFDescriptor	10.296936867705378
PaDEL	3D	RDF75e	"Radial distribution function - 075 / weighted by relative Sanderson electronegativities"	RDFDescriptor	26.626356879786226
PaDEL	3D	RDF75i	"Radial distribution function - 075 / weighted by relative first ionization potential"	RDFDescriptor	33.436441357336975
PaDEL	3D	RDF75m	"Radial distribution function - 075 / weighted by relative mass"	RDFDescriptor	5.52947985855272
PaDEL	3D	RDF75p	"Radial distribution function - 075 / weighted by relative polarizabilities"	RDFDescriptor	10.75034041114595
PaDEL	3D	RDF75s	"Radial distribution function - 075 / weighted by relative I-state"	RDFDescriptor	20.93275372587513
PaDEL	3D	RDF75u	"Radial distribution function - 075 / unweighted"	RDFDescriptor	26.63985866861324
PaDEL	3D	RDF75v	"Radial distribution function - 075 / weighted by relative van der Waals volumes"	RDFDescriptor	8.562096728981846
PaDEL	3D	RDF80e	"Radial distribution function - 080 / weighted by relative Sanderson electronegativities"	RDFDescriptor	24.13996945742946
PaDEL	3D	RDF80i	"Radial distribution function - 080 / weighted by relative first ionization potential"	RDFDescriptor	31.875435043166924
PaDEL	3D	RDF80m	"Radial distribution function - 080 / weighted by relative mass"	RDFDescriptor	5.454760682383476
PaDEL	3D	RDF80p	"Radial distribution function - 080 / weighted by relative polarizabilities"	RDFDescriptor	9.007026498475375
PaDEL	3D	RDF80s	"Radial distribution function - 080 / weighted by relative I-state"	RDFDescriptor	20.777440524410306
PaDEL	3D	RDF80u	"Radial distribution function - 080 / unweighted"	RDFDescriptor	24.7600740048396
PaDEL	3D	RDF80v	"Radial distribution function - 080 / weighted by relative van der Waals volumes"	RDFDescriptor	7.226149133791115
PaDEL	3D	RDF85e	"Radial distribution function - 085 / weighted by relative Sanderson electronegativities"	RDFDescriptor	22.253133440319743
PaDEL	3D	RDF85i	"Radial distribution function - 085 / weighted by relative first ionization potential"	RDFDescriptor	26.65609443020874
PaDEL	3D	RDF85m	"Radial distribution function - 085 / weighted by relative mass"	RDFDescriptor	8.343829988511422
PaDEL	3D	RDF85p	"Radial distribution function - 085 / weighted by relative polarizabilities"	RDFDescriptor	8.093001985080539
PaDEL	3D	RDF85s	"Radial distribution function - 085 / weighted by relative I-state"	RDFDescriptor	32.66089725307335
PaDEL	3D	RDF85u	"Radial distribution function - 085 / unweighted"	RDFDescriptor	20.61883702468121
PaDEL	3D	RDF85v	"Radial distribution function - 085 / weighted by relative van der Waals volumes"	RDFDescriptor	7.667790884421518
PaDEL	3D	RDF90e	"Radial distribution function - 090 / weighted by relative Sanderson electronegativities"	RDFDescriptor	21.314764754044127
PaDEL	3D	RDF90i	"Radial distribution function - 090 / weighted by relative first ionization potential"	RDFDescriptor	26.398390616018105
PaDEL	3D	RDF90m	"Radial distribution function - 090 / weighted by relative mass"	RDFDescriptor	5.466553668110601
PaDEL	3D	RDF90p	"Radial distribution function - 090 / weighted by relative polarizabilities"	RDFDescriptor	9.132936303493429
PaDEL	3D	RDF90s	"Radial distribution function - 090 / weighted by relative I-state"	RDFDescriptor	19.45331036734674
PaDEL	3D	RDF90u	"Radial distribution function - 090 / unweighted"	RDFDescriptor	21.237766378504947
PaDEL	3D	RDF90v	"Radial distribution function - 090 / weighted by relative van der Waals volumes"	RDFDescriptor	7.584290227959338
PaDEL	3D	RDF95e	"Radial distribution function - 095 / weighted by relative Sanderson electronegativities"	RDFDescriptor	22.286919944250485
PaDEL	3D	RDF95i	"Radial distribution function - 095 / weighted by relative first ionization potential"	RDFDescriptor	27.44796671520152
PaDEL	3D	RDF95m	"Radial distribution function - 095 / weighted by relative mass"	RDFDescriptor	9.614519637666818
PaDEL	3D	RDF95p	"Radial distribution function - 095 / weighted by relative polarizabilities"	RDFDescriptor	9.559330429440871
PaDEL	3D	RDF95s	"Radial distribution function - 095 / weighted by relative I-state"	RDFDescriptor	30.02814354949248
PaDEL	3D	RDF95u	"Radial distribution function - 095 / unweighted"	RDFDescriptor	21.46035479761604
PaDEL	3D	RDF95v	"Radial distribution function - 095 / weighted by relative van der Waals volumes"	RDFDescriptor	9.03191214144588
PaDEL	3D	RHSA	"THSA / total molecular surface area "	CPSADescriptor	0.7830495532495763
PaDEL	3D	RNCG	"Relative negative charge -- most negative charge / total negative charge"	CPSADescriptor	0.142470035904834
PaDEL	3D	RNCS	"Relative negative charge surface area -- most negative surface area * RNCG"	CPSADescriptor	4.345459195542974
PaDEL	3D	RPCG	"Relative positive charge -- most positive charge / total positive charge"	CPSADescriptor	0.0862550970422515
PaDEL	3D	RPCS	"Relative positive charge surface area -- most positive surface area * RPCG"	CPSADescriptor	1.839446401090532
PaDEL	3D	RPSA	"TPSA / total molecular surface area "	CPSADescriptor	0.2169504467504236
PaDEL	3D	TDB10e	"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	68.85188510266387
PaDEL	3D	TDB10i	"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1438.4753072064489
PaDEL	3D	TDB10m	"3D topological distance based autocorrelation - lag 10 / weighted by mass"	Autocorrelation3DDescriptor	387.1578187089674
PaDEL	3D	TDB10p	"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities"	Autocorrelation3DDescriptor	11.33350394837428
PaDEL	3D	TDB10r	"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.5702040339951675
PaDEL	3D	TDB10s	"3D topological distance based autocorrelation - lag 10 / weighted by I-state"	Autocorrelation3DDescriptor	24.76166357491753
PaDEL	3D	TDB10u	"3D topological distance based autocorrelation - lag 10 / unweighted"	Autocorrelation3DDescriptor	9.15130757865325
PaDEL	3D	TDB10v	"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1459.6934655317475
PaDEL	3D	TDB1e	"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	9.91119809389105
PaDEL	3D	TDB1i	"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential"	Autocorrelation3DDescriptor	179.58274342265082
PaDEL	3D	TDB1m	"3D topological distance based autocorrelation - lag 1 / weighted by mass"	Autocorrelation3DDescriptor	127.57715633281238
PaDEL	3D	TDB1p	"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.414611660990904
PaDEL	3D	TDB1r	"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.5377998798436657
PaDEL	3D	TDB1s	"3D topological distance based autocorrelation - lag 1 / weighted by I-state"	Autocorrelation3DDescriptor	4.448603476652229
PaDEL	3D	TDB1u	"3D topological distance based autocorrelation - lag 1 / unweighted"	Autocorrelation3DDescriptor	1.2640340021908576
PaDEL	3D	TDB1v	"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	361.72178174207033
PaDEL	3D	TDB2e	"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	17.131739150087434
PaDEL	3D	TDB2i	"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential"	Autocorrelation3DDescriptor	328.9741154826812
PaDEL	3D	TDB2m	"3D topological distance based autocorrelation - lag 2 / weighted by mass"	Autocorrelation3DDescriptor	194.8361433851392
PaDEL	3D	TDB2p	"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.692785610300264
PaDEL	3D	TDB2r	"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.8367890261395186
PaDEL	3D	TDB2s	"3D topological distance based autocorrelation - lag 2 / weighted by I-state"	Autocorrelation3DDescriptor	7.252882989295044
PaDEL	3D	TDB2u	"3D topological distance based autocorrelation - lag 2 / unweighted"	Autocorrelation3DDescriptor	2.2140252036982813
PaDEL	3D	TDB2v	"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	546.9614088871741
PaDEL	3D	TDB3e	"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	24.93776257882533
PaDEL	3D	TDB3i	"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential"	Autocorrelation3DDescriptor	465.3192329007435
PaDEL	3D	TDB3m	"3D topological distance based autocorrelation - lag 3 / weighted by mass"	Autocorrelation3DDescriptor	276.3295553042053
PaDEL	3D	TDB3p	"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.106793778367871
PaDEL	3D	TDB3r	"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.194167928511656
PaDEL	3D	TDB3s	"3D topological distance based autocorrelation - lag 3 / weighted by I-state"	Autocorrelation3DDescriptor	11.606999549064628
PaDEL	3D	TDB3u	"3D topological distance based autocorrelation - lag 3 / unweighted"	Autocorrelation3DDescriptor	3.156950998187421
PaDEL	3D	TDB3v	"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	758.3210439245828
PaDEL	3D	TDB4e	"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	30.963732542384623
PaDEL	3D	TDB4i	"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential"	Autocorrelation3DDescriptor	609.8871144506626
PaDEL	3D	TDB4m	"3D topological distance based autocorrelation - lag 4 / weighted by mass"	Autocorrelation3DDescriptor	296.43708892972427
PaDEL	3D	TDB4p	"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.384557856727624
PaDEL	3D	TDB4r	"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.2879190092373325
PaDEL	3D	TDB4s	"3D topological distance based autocorrelation - lag 4 / weighted by I-state"	Autocorrelation3DDescriptor	16.132559614375012
PaDEL	3D	TDB4u	"3D topological distance based autocorrelation - lag 4 / unweighted"	Autocorrelation3DDescriptor	3.9210818164364105
PaDEL	3D	TDB4v	"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	785.3171978198181
PaDEL	3D	TDB5e	"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	37.42187164301402
PaDEL	3D	TDB5i	"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential"	Autocorrelation3DDescriptor	742.6106685642151
PaDEL	3D	TDB5m	"3D topological distance based autocorrelation - lag 5 / weighted by mass"	Autocorrelation3DDescriptor	323.7015736503563
PaDEL	3D	TDB5p	"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.43947548919806
PaDEL	3D	TDB5r	"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.529654021683925
PaDEL	3D	TDB5s	"3D topological distance based autocorrelation - lag 5 / weighted by I-state"	Autocorrelation3DDescriptor	17.00356180051652
PaDEL	3D	TDB5u	"3D topological distance based autocorrelation - lag 5 / unweighted"	Autocorrelation3DDescriptor	4.743481460778704
PaDEL	3D	TDB5v	"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	929.7524111749814
PaDEL	3D	TDB6e	"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	44.86495309608637
PaDEL	3D	TDB6i	"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential"	Autocorrelation3DDescriptor	876.3105192388759
PaDEL	3D	TDB6m	"3D topological distance based autocorrelation - lag 6 / weighted by mass"	Autocorrelation3DDescriptor	426.2376144179048
PaDEL	3D	TDB6p	"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.080227256742972
PaDEL	3D	TDB6r	"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.9231094434404352
PaDEL	3D	TDB6s	"3D topological distance based autocorrelation - lag 6 / weighted by I-state"	Autocorrelation3DDescriptor	23.235558983962235
PaDEL	3D	TDB6u	"3D topological distance based autocorrelation - lag 6 / unweighted"	Autocorrelation3DDescriptor	5.716427080682266
PaDEL	3D	TDB6v	"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1175.4667580255157
PaDEL	3D	TDB7e	"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	53.02633273032914
PaDEL	3D	TDB7i	"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1024.0915100643567
PaDEL	3D	TDB7m	"3D topological distance based autocorrelation - lag 7 / weighted by mass"	Autocorrelation3DDescriptor	403.0203241440386
PaDEL	3D	TDB7p	"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.658055253063521
PaDEL	3D	TDB7r	"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.105235707618461
PaDEL	3D	TDB7s	"3D topological distance based autocorrelation - lag 7 / weighted by I-state"	Autocorrelation3DDescriptor	25.318896739298804
PaDEL	3D	TDB7u	"3D topological distance based autocorrelation - lag 7 / unweighted"	Autocorrelation3DDescriptor	6.569117245884772
PaDEL	3D	TDB7v	"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1233.9420976205713
PaDEL	3D	TDB8e	"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	57.122600125220096
PaDEL	3D	TDB8i	"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1165.0500484857712
PaDEL	3D	TDB8m	"3D topological distance based autocorrelation - lag 8 / weighted by mass"	Autocorrelation3DDescriptor	357.94524635579154
PaDEL	3D	TDB8p	"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.683001866100122
PaDEL	3D	TDB8r	"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.08038340215251
PaDEL	3D	TDB8s	"3D topological distance based autocorrelation - lag 8 / weighted by I-state"	Autocorrelation3DDescriptor	25.96207873342372
PaDEL	3D	TDB8u	"3D topological distance based autocorrelation - lag 8 / unweighted"	Autocorrelation3DDescriptor	7.334152523276721
PaDEL	3D	TDB8v	"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1165.378874748484
PaDEL	3D	TDB9e	"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	64.46898997638277
PaDEL	3D	TDB9i	"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1381.8658401148275
PaDEL	3D	TDB9m	"3D topological distance based autocorrelation - lag 9 / weighted by mass"	Autocorrelation3DDescriptor	320.53777592249423
PaDEL	3D	TDB9p	"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.919005662291246
PaDEL	3D	TDB9r	"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius"	Autocorrelation3DDescriptor	2.1162342498507063
PaDEL	3D	TDB9s	"3D topological distance based autocorrelation - lag 9 / weighted by I-state"	Autocorrelation3DDescriptor	24.65776126926397
PaDEL	3D	TDB9u	"3D topological distance based autocorrelation - lag 9 / unweighted"	Autocorrelation3DDescriptor	8.392035151381625
PaDEL	3D	TDB9v	"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1158.1213994429525
PaDEL	3D	THSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 "	CPSADescriptor	615.7780127931444
PaDEL	3D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	170.60646343537522
PaDEL	3D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	170.60646343537522
PaDEL	3D	Te	"T total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	25.574956570162858
PaDEL	3D	Ti	"T total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	26.59856514832727
PaDEL	3D	Tm	"T total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	19.92176833030836
PaDEL	3D	Tp	"T total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	23.2157798625608
PaDEL	3D	Ts	"T total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	25.64993864024764
PaDEL	3D	Tu	"T total size index / unweighted"	"PaDEL WHIM Descriptor"	26.03875528597896
PaDEL	3D	Tv	"T total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	22.00242141886981
PaDEL	3D	Ve	"V total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	279.1174865392783
PaDEL	3D	Vi	"V total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	310.5084172474479
PaDEL	3D	Vm	"V total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	138.77575528064722
PaDEL	3D	Vp	"V total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	207.99788593763785
PaDEL	3D	Vs	"V total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	281.59246903905387
PaDEL	3D	Vu	"V total size index / unweighted"	"PaDEL WHIM Descriptor"	291.50997055154835
PaDEL	3D	Vv	"V total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	180.3233502688544
PaDEL	3D	WNSA-1	"PNSA-1 * total molecular surface area /1000"	CPSADescriptor	142.4767411080211
PaDEL	3D	WNSA-2	"PNSA-2 * total molecular surface area / 1000"	CPSADescriptor	-359.9408317239875
PaDEL	3D	WNSA-3	"PNSA-3 * total molecular surface area / 1000"	CPSADescriptor	-31.623727679265446
PaDEL	3D	WPSA-1	"PPSA-1 * total molecular surface area / 1000"	CPSADescriptor	475.9238033451821
PaDEL	3D	WPSA-2	"PPSA-2 * total molecular surface area /1000"	CPSADescriptor	1202.3324528698406
PaDEL	3D	WPSA-3	"PPSA-3 * total molecular surface area / 1000"	CPSADescriptor	29.43506126125441
PaDEL	3D	geomDiameter	"Geometrical diameter (maximum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	15.217293384501726
PaDEL	3D	geomRadius	"Geometrical radius (minimum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	7.769457215275724
PaDEL	3D	geomShape	"Petitjean geometric shape index "	"PaDEL Petitjean Shape Index Descriptor"	0.9586044382331655
RDKit	2D	Asphericity	"Molecular asphericity"	"Geometrical descriptor"	0.4339659846193288
RDKit	2D	BalabanJ	"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982)."	"Topological descriptor"	2.451078169247185
RDKit	2D	BertzCT	"A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981)."	"Topological descriptor"	1231.2281368951574
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"	22.16240774895752
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"	17.79000029702306
RDKit	2D	Chi0v	"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	17.79000029702306
RDKit	2D	Chi1	"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	14.149973463139384
RDKit	2D	Chi1n	"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	9.651219434324677
RDKit	2D	Chi1v	"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	9.651219434324677
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"	7.779002703464291
RDKit	2D	Chi2v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	7.779002703464291
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"	4.975799841610871
RDKit	2D	Chi3v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	4.975799841610871
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"	3.460053512106842
RDKit	2D	Chi4v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	3.460053512106842
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"	5.428790391900541
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"	20.11411936859394
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"	56.92080915997271
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"	11.984273114623004
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"	11.146209060138537
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"	19.242531678200752
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"	0.0
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"	39.84698901243026
RDKit	2D	EState_VSA8	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	0.0
RDKit	2D	EState_VSA9	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	9.154013890853395
RDKit	2D	Eccentricity	"Molecular eccentricity"	"Geometrical descriptor"	0.9690698072064284
RDKit	2D	ExactMolWt	"The molecule's exact molecular weight."	"Molecular property descriptor"	410.172938552
RDKit	2D	FpDensityMorgan1	"Morgan fingerprint density"	"Topological descriptor"	0.9
RDKit	2D	FpDensityMorgan2	"Morgan fingerprint density"	"Topological descriptor"	1.4333333333333331
RDKit	2D	FpDensityMorgan3	"Morgan fingerprint density"	"Topological descriptor"	2.0
RDKit	2D	FractionCSP3	"The fraction of C atoms that are SP3 hybridized."	"Constitutional descriptor"	0.2916666666666667
RDKit	2D	HallKierAlpha	"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991)."	"Topological descriptor"	-3.41
RDKit	2D	HeavyAtomCount	"Number of heavy atoms of a molecule."	"Constitutional descriptor"	30.0
RDKit	2D	HeavyAtomMolWt	"The average molecular weight of the molecule ignoring hydrogens"	"Constitutional descriptor"	384.2580000000002
RDKit	2D	InertialShapeFactor	"Inertial shape factor"	"Geometrical descriptor"	0.0004673341715795
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"	2.643212672933029
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"	3209005.5616377085
RDKit	2D	Kappa1	"Hall-Kier Kappa1 value"	"Topological descriptor"	21.30250119741161
RDKit	2D	Kappa2	"Hall-Kier Kappa2 value"	"Topological descriptor"	8.143546964480224
RDKit	2D	Kappa3	"Hall-Kier Kappa2 value"	"Topological descriptor"	3.727455827510744
RDKit	2D	LabuteASA	"Labute's Approximate Surface Area (ASA from MOE)"	"MOE-type descriptor"	173.89247478710928
RDKit	2D	MaxAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	13.480485323759131
RDKit	2D	MaxAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.507374132990969
RDKit	2D	MaxEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	13.480485323759131
RDKit	2D	MaxPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.2042331403776207
RDKit	2D	MinAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.0105102040816325
RDKit	2D	MinAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.2042331403776207
RDKit	2D	MinEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	-0.4466147014361297
RDKit	2D	MinPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	-0.507374132990969
RDKit	2D	MolLogP	"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	5.089000000000005
RDKit	2D	MolMR	"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	117.80640000000004
RDKit	2D	MolWt	"The average molecular weight of the molecule"	"Molecular property descriptor"	410.4660000000002
RDKit	2D	NHOHCount	"Number of NHs or OHs"	"Constitutional descriptor"	3.0
RDKit	2D	NOCount	"Number of Nitrogens and Oxygens"	"Constitutional descriptor"	6.0
RDKit	2D	NPR1	"Normalized principal moments ratio 1"	"Geometrical descriptor"	0.2467867677994422
RDKit	2D	NPR2	"Normalized principal moments ratio 2"	"Geometrical descriptor"	0.8633862987913697
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"	2.0
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"	3.0
RDKit	2D	NumHAcceptors	"Number of Hydrogen Bond Acceptors"	"Constitutional descriptor"	6.0
RDKit	2D	NumHDonors	"Number of Hydrogen Bond Donors"	"Constitutional descriptor"	3.0
RDKit	2D	NumHeteroatoms	"Number of Heteroatoms"	"Constitutional descriptor"	6.0
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"	5.0
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"	158.0
RDKit	2D	PBF	"Plane of Best Fit"	"Geometrical descriptor"	1.175880509940431
RDKit	2D	PEOE_VSA1	"MOE Charge VSA Descriptor 1"	"MOE-type descriptor"	24.47359607537551
RDKit	2D	PEOE_VSA10	"MOE Charge VSA Descriptor 10"	"MOE-type descriptor"	28.05128816431709
RDKit	2D	PEOE_VSA11	"MOE Charge VSA Descriptor 11"	"MOE-type descriptor"	11.49902366656781
RDKit	2D	PEOE_VSA12	"MOE Charge VSA Descriptor 12"	"MOE-type descriptor"	5.428790391900541
RDKit	2D	PEOE_VSA13	"MOE Charge VSA Descriptor 13"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA14	"MOE Charge VSA Descriptor 14"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA2	"MOE Charge VSA Descriptor 2"	"MOE-type descriptor"	4.794537184071822
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"	23.2982492738063
RDKit	2D	PEOE_VSA7	"MOE Charge VSA Descriptor 7"	"MOE-type descriptor"	40.53659204461451
RDKit	2D	PEOE_VSA8	"MOE Charge VSA Descriptor 8"	"MOE-type descriptor"	23.25963712031721
RDKit	2D	PEOE_VSA9	"MOE Charge VSA Descriptor 9"	"MOE-type descriptor"	12.49602175574233
RDKit	2D	PMI1	"First Principal moment of Inertia"	"Geometrical descriptor"	1847.4709347130583
RDKit	2D	PMI2	"Second Principal moment of Inertia"	"Geometrical descriptor"	6463.3979636332215
RDKit	2D	PMI3	"Third Principal moment of Inertia"	"Geometrical descriptor"	7486.102075839229
RDKit	2D	RadiusOfGyration	"Radius of gyration"	"Geometrical descriptor"	4.38665336518071
RDKit	2D	RingCount	"The number of rings for a molecule"	"Constitutional descriptor"	3.0
RDKit	2D	SMR_VSA1	"MOE MR VSA Descriptor 1"	"MOE-type descriptor"	24.47359607537551
RDKit	2D	SMR_VSA10	"MOE MR VSA Descriptor 10"	"MOE-type descriptor"	21.938488712214077
RDKit	2D	SMR_VSA2	"MOE MR VSA Descriptor 2"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA3	"MOE MR VSA Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA4	"MOE MR VSA Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	SMR_VSA5	"MOE MR VSA Descriptor 5"	"MOE-type descriptor"	40.53659204461451
RDKit	2D	SMR_VSA6	"MOE MR VSA Descriptor 6"	"MOE-type descriptor"	7.109797541277533
RDKit	2D	SMR_VSA7	"MOE MR VSA Descriptor 7"	"MOE-type descriptor"	56.78121397009587
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"	22.99804733313562
RDKit	2D	SlogP_VSA1	"MOE logP VSA Descriptor 1"	"MOE-type descriptor"	10.16565334570059
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"	22.99804733313562
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"	22.42937972579965
RDKit	2D	SlogP_VSA3	"MOE logP VSA Descriptor 3"	"MOE-type descriptor"	12.84164324585202
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"	38.821851782156486
RDKit	2D	SlogP_VSA6	"MOE logP VSA Descriptor 6"	"MOE-type descriptor"	44.64267153185468
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"	21.938488712214077
RDKit	2D	SlogP_VSA9	"MOE logP VSA Descriptor 9"	"MOE-type descriptor"	0.0
RDKit	2D	SpherocityIndex	"Molecular spherocity Index"	"Geometrical descriptor"	0.2150389768158105
RDKit	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	100.13
RDKit	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	100.13
RDKit	2D	VSA_EState1	"VSA EState Descriptor 1"	"MOE-type descriptor"	11.176915865953564
RDKit	2D	VSA_EState10	"VSA EState Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState2	"VSA EState Descriptor 2"	"MOE-type descriptor"	13.480485323759131
RDKit	2D	VSA_EState3	"VSA EState Descriptor 3"	"MOE-type descriptor"	31.80034697572344
RDKit	2D	VSA_EState4	"VSA EState Descriptor 4"	"MOE-type descriptor"	2.533723674082484
RDKit	2D	VSA_EState5	"VSA EState Descriptor 5"	"MOE-type descriptor"	-0.4362821543268869
RDKit	2D	VSA_EState6	"VSA EState Descriptor 6"	"MOE-type descriptor"	2.63226006760729
RDKit	2D	VSA_EState7	"VSA EState Descriptor 7"	"MOE-type descriptor"	4.383898346873185
RDKit	2D	VSA_EState8	"VSA EState Descriptor 8"	"MOE-type descriptor"	7.676071156623313
RDKit	2D	VSA_EState9	"VSA EState Descriptor 9"	"MOE-type descriptor"	1.4192474103711477
RDKit	2D	fr_Al_COO	"Number of aliphatic carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH	"Number of aliphatic hydroxyl groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH_noTert	"Number of aliphatic hydroxyl groups excluding tert-OH"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ArN	"Number of N functional groups attached to aromatics"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_COO	"Number of Aromatic carboxylic acide"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_N	"Number of aromatic nitrogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_NH	"Number of aromatic amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_OH	"Number of aromatic hydroxyl groups"	"Constitutional descriptor"	3.0
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"	0.0
RDKit	2D	fr_C_O_noCOO	"Number of carbonyl O, excluding COOH"	"Constitutional descriptor"	0.0
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"	4.0
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"	2.0
RDKit	2D	fr_benzodiazepine	"Number of benzodiazepines with no additional fused rings"	"Constitutional descriptor"	0.0
RDKit	2D	fr_bicyclic	Bicyclic	"Constitutional descriptor"	2.0
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"	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"	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"	3.0
RDKit	2D	fr_phenol_noOrthoHbond	"Number of phenolic OH excluding ortho intramolecular Hbond substituents"	"Constitutional descriptor"	3.0
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"	0.4001707200884567