Tool	Type	Descriptor	Description	"Descriptor class"	Result
Pybel	2D	HBA1	"Number of Hydrogen Bond Acceptors 1 (JoelLib)"	"Constitutional descriptor"	2.0
Pybel	2D	HBA2	"Number of Hydrogen Bond Acceptors 2 (JoelLib)"	"Constitutional descriptor"	2.0
Pybel	2D	HBD	"Number of Hydrogen Bond Donors (JoelLib)"	"Constitutional descriptor"	0.0
Pybel	2D	MR	"molar refractivity"	"Molecular property descriptor"	0.0
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight descriptor"	195.28135999999995
Pybel	2D	MW	"Molecular weight"	"PaDEL Weight Descriptor"	195.28135999999995
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"	29.374050914955987
PaDEL	3D	Ai	"A total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	30.6386451702034
PaDEL	3D	Am	"A total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	17.718384591114457
PaDEL	3D	Ap	"A total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	23.50023600839935
PaDEL	3D	As	"A total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	29.69029015824793
PaDEL	3D	Au	"A total size index / unweighted"	"PaDEL WHIM Descriptor"	29.71094230122449
PaDEL	3D	Av	"A total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	21.54130697643969
PaDEL	3D	DPSA-1	"Difference of PPSA-1 and PNSA-1"	CPSADescriptor	317.96249869661534
PaDEL	3D	DPSA-2	"Difference of FPSA-2 and PNSA-2"	CPSADescriptor	574.7911942287375
PaDEL	3D	DPSA-3	"Difference of PPSA-3 and PNSA-3"	CPSADescriptor	36.84425987650784
PaDEL	3D	De	"D total accessibility index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.596406458637513
PaDEL	3D	Di	"D total accessibility index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.6782882204746643
PaDEL	3D	Dm	"D total accessibility index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.9570955435728076
PaDEL	3D	Dp	"D total accessibility index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.261624291796044
PaDEL	3D	Ds	"D total accessibility index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.614641966042273
PaDEL	3D	Du	"D total accessibility index / unweighted"	"PaDEL WHIM Descriptor"	1.6214417799888947
PaDEL	3D	Dv	"D total accessibility index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	1.1535440048065289
PaDEL	3D	E1e	"1st component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.6490331163482465
PaDEL	3D	E1i	"1st component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.6659775518864127
PaDEL	3D	E1m	"1st component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.5177563352747896
PaDEL	3D	E1p	"1st component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.575661210520752
PaDEL	3D	E1s	"1st component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.6491945653031919
PaDEL	3D	E1u	"1st component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.6536545950632314
PaDEL	3D	E1v	"1st component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.5509012923386849
PaDEL	3D	E2e	"2nd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.4737070103675279
PaDEL	3D	E2i	"2nd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.4879685808036637
PaDEL	3D	E2m	"2nd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.3134633088705433
PaDEL	3D	E2p	"2nd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3672877771516075
PaDEL	3D	E2s	"2nd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.4841330637827841
PaDEL	3D	E2u	"2nd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.4721279460563374
PaDEL	3D	E2v	"2nd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.3525499738657879
PaDEL	3D	E3e	"3rd component accessibility directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.4736663319217387
PaDEL	3D	E3i	"3rd component accessibility directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.5243420877845881
PaDEL	3D	E3m	"3rd component accessibility directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.1258758994274748
PaDEL	3D	E3p	"3rd component accessibility directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.3186753041236846
PaDEL	3D	E3s	"3rd component accessibility directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.481314336956297
PaDEL	3D	E3u	"3rd component accessibility directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.4956592388693259
PaDEL	3D	E3v	"3rd component accessibility directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.250092738602056
PaDEL	3D	FNSA-1	"PNSA-1 / total molecular surface area"	CPSADescriptor	0.186567209798716
PaDEL	3D	FNSA-2	"PNSA-2 / total molecular surface area"	CPSADescriptor	-0.211418966708242
PaDEL	3D	FNSA-3	"PNSA-3 / total molecular surface area"	CPSADescriptor	-0.029892138845029
PaDEL	3D	FPSA-1	"PPSA-1 / total molecular surface area"	CPSADescriptor	0.8134327902012839
PaDEL	3D	FPSA-2	"PPSA-2 / total molecular surface area"	CPSADescriptor	0.921786417755288
PaDEL	3D	FPSA-3	"PPSA-3 / total molecular surface area"	CPSADescriptor	0.0427466108398123
PaDEL	3D	GRAV-1	"Gravitational index of heavy atoms "	"Gravitational Index Descriptor"	1088.6716464355752
PaDEL	3D	GRAV-2	"Square root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	32.995024570919405
PaDEL	3D	GRAV-3	"Cube root of gravitational index of heavy atoms "	"Gravitational Index Descriptor"	10.287242339185545
PaDEL	3D	GRAV-4	"Gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	2002.915742592185
PaDEL	3D	GRAV-5	"Square root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	44.753946670569576
PaDEL	3D	GRAV-6	"Cube root of gravitational index of all pairs of atoms (not just bonded pairs) "	"Gravitational Index Descriptor"	12.605330201778408
PaDEL	3D	GRAVH-1	"Gravitational index - hydrogens included "	"Gravitational Index Descriptor"	1279.0173075233756
PaDEL	3D	GRAVH-2	"Square root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	35.763351458208945
PaDEL	3D	GRAVH-3	"Cube root of hydrogen-included gravitational index "	"Gravitational Index Descriptor"	10.854891174000242
PaDEL	3D	Ke	"K global shape index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.6748899503191332
PaDEL	3D	Ki	"K global shape index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.6711994087459463
PaDEL	3D	Km	"K global shape index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.732622791474477
PaDEL	3D	Kp	"K global shape index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.6990812060935868
PaDEL	3D	Ks	"K global shape index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.6723999767080342
PaDEL	3D	Ku	"K global shape index / unweighted"	"PaDEL WHIM Descriptor"	0.6741462775934047
PaDEL	3D	Kv	"K global shape index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.7080411771625883
PaDEL	3D	L1e	"1st component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	9.968262539887103
PaDEL	3D	L1i	"1st component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	10.102150727061131
PaDEL	3D	L1m	"1st component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	8.821414305610265
PaDEL	3D	L1p	"1st component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	9.393328444785595
PaDEL	3D	L1s	"1st component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	9.969962201075832
PaDEL	3D	L1u	"1st component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	10.009591562047806
PaDEL	3D	L1v	"1st component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	9.17655502863626
PaDEL	3D	L2e	"2nd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.5349663426970706
PaDEL	3D	L2i	"2nd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.5679727296207722
PaDEL	3D	L2m	"2nd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	1.2341251837977496
PaDEL	3D	L2p	"2nd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	1.3580552244745938
PaDEL	3D	L2s	"2nd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.5512214167044884
PaDEL	3D	L2u	"2nd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	1.543550071344049
PaDEL	3D	L2v	"2nd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	1.3088097765104785
PaDEL	3D	L3e	"3rd component size directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	1.2234046253194069
PaDEL	3D	L3i	"3rd component size directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	1.2680884117965048
PaDEL	3D	L3m	"3rd component size directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.6793921944260874
PaDEL	3D	L3p	"3rd component size directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.999273913874914
PaDEL	3D	L3s	"3rd component size directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	1.2346536380387458
PaDEL	3D	L3u	"3rd component size directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	1.2343513984355154
PaDEL	3D	L3v	"3rd component size directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.9089757216263856
PaDEL	3D	LOBMAX	"The maximum L/B ratio "	"Length Over Breadth Descriptor"	1.941265658279484
PaDEL	3D	LOBMIN	"The L/B ratio for the rotation that results in the minimum area"	"Length Over Breadth Descriptor"	1.941265658279484
PaDEL	3D	MOMI-R	"Radius of gyration "	"Moment Of Inertia Descriptor"	5.864190119241266
PaDEL	3D	MOMI-X	"Moment of inertia along X axis "	"Moment Of Inertia Descriptor"	1895.7958900432088
PaDEL	3D	MOMI-XY	"X/Y "	"Moment Of Inertia Descriptor"	1.050385404307721
PaDEL	3D	MOMI-XZ	"X/Z "	"Moment Of Inertia Descriptor"	5.325948181490745
PaDEL	3D	MOMI-Y	"Moment of inertia along Y axis "	"Moment Of Inertia Descriptor"	1804.8574192561955
PaDEL	3D	MOMI-YZ	"Y/Z "	"Moment Of Inertia Descriptor"	5.070470476501837
PaDEL	3D	MOMI-Z	"Moment of inertia along Z axis "	"Moment Of Inertia Descriptor"	355.9546254377134
PaDEL	3D	P1e	"1st component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.7832599668794221
PaDEL	3D	P1i	"1st component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.7807996058306309
PaDEL	3D	P1m	"1st component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.8217485276496512
PaDEL	3D	P1p	"1st component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.7993874707290579
PaDEL	3D	P1s	"1st component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.7815999844720228
PaDEL	3D	P1u	"1st component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.7827641850622699
PaDEL	3D	P1v	"1st component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.8053607847750589
PaDEL	3D	P2e	"2nd component shape directional WHIM index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	0.1206105559450435
PaDEL	3D	P2i	"2nd component shape directional WHIM index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	0.1211892915002305
PaDEL	3D	P2m	"2nd component shape directional WHIM index / weighted by relative mass"	"PaDEL WHIM Descriptor"	0.1149634874394438
PaDEL	3D	P2p	"2nd component shape directional WHIM index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	0.1155727000694595
PaDEL	3D	P2s	"2nd component shape directional WHIM index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	0.1216087494371911
PaDEL	3D	P2u	"2nd component shape directional WHIM index / unweighted"	"PaDEL WHIM Descriptor"	0.1207077937405117
PaDEL	3D	P2v	"2nd component shape directional WHIM index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	0.1148648992396871
PaDEL	3D	PNSA-1	"Partial negative surface area -- sum of surface area on negative parts of molecule"	CPSADescriptor	94.63173295359384
PaDEL	3D	PNSA-2	"Partial negative surface area * total negative charge on the molecule"	CPSADescriptor	-107.2371893241274
PaDEL	3D	PNSA-3	"Charge weighted partial negative surface area"	CPSADescriptor	-15.162068959740653
PaDEL	3D	PPSA-1	"Partial positive surface area -- sum of surface area on positive parts of molecule"	CPSADescriptor	412.5942316502092
PaDEL	3D	PPSA-2	"Partial positive surface area * total positive charge on the molecule "	CPSADescriptor	467.5540049046101
PaDEL	3D	PPSA-3	"Charge weighted partial positive surface area"	CPSADescriptor	21.68219091676718
PaDEL	3D	RDF100e	"Radial distribution function - 100 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.607944404599161
PaDEL	3D	RDF100i	"Radial distribution function - 100 / weighted by relative first ionization potential"	RDFDescriptor	2.6319676562346848
PaDEL	3D	RDF100m	"Radial distribution function - 100 / weighted by relative mass"	RDFDescriptor	0.0127105642545557
PaDEL	3D	RDF100p	"Radial distribution function - 100 / weighted by relative polarizabilities"	RDFDescriptor	0.2877075254850438
PaDEL	3D	RDF100s	"Radial distribution function - 100 / weighted by relative I-state"	RDFDescriptor	0.5369319293343149
PaDEL	3D	RDF100u	"Radial distribution function - 100 / unweighted"	RDFDescriptor	1.8046878735958751
PaDEL	3D	RDF100v	"Radial distribution function - 100 / weighted by relative van der Waals volumes"	RDFDescriptor	0.1324538794290123
PaDEL	3D	RDF105e	"Radial distribution function - 105 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.8538521745270326e-09
PaDEL	3D	RDF105i	"Radial distribution function - 105 / weighted by relative first ionization potential"	RDFDescriptor	3.034482379390372e-09
PaDEL	3D	RDF105m	"Radial distribution function - 105 / weighted by relative mass"	RDFDescriptor	1.4654429043301057e-11
PaDEL	3D	RDF105p	"Radial distribution function - 105 / weighted by relative polarizabilities"	RDFDescriptor	3.3170750196502846e-10
PaDEL	3D	RDF105s	"Radial distribution function - 105 / weighted by relative I-state"	RDFDescriptor	6.19046542854536e-10
PaDEL	3D	RDF105u	"Radial distribution function - 105 / unweighted"	RDFDescriptor	2.080684213483302e-09
PaDEL	3D	RDF105v	"Radial distribution function - 105 / weighted by relative van der Waals volumes"	RDFDescriptor	1.5271044925537842e-10
PaDEL	3D	RDF10e	"Radial distribution function - 010 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.377253117661503
PaDEL	3D	RDF10i	"Radial distribution function - 010 / weighted by relative first ionization potential"	RDFDescriptor	9.429930714954718
PaDEL	3D	RDF10m	"Radial distribution function - 010 / weighted by relative mass"	RDFDescriptor	0.6807246156130464
PaDEL	3D	RDF10p	"Radial distribution function - 010 / weighted by relative polarizabilities"	RDFDescriptor	3.130084284007908
PaDEL	3D	RDF10s	"Radial distribution function - 010 / weighted by relative I-state"	RDFDescriptor	4.085389332880298
PaDEL	3D	RDF10u	"Radial distribution function - 010 / unweighted"	RDFDescriptor	7.811532338263238
PaDEL	3D	RDF10v	"Radial distribution function - 010 / weighted by relative van der Waals volumes"	RDFDescriptor	2.132266521237601
PaDEL	3D	RDF110e	"Radial distribution function - 110 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.504506629439734e-40
PaDEL	3D	RDF110i	"Radial distribution function - 110 / weighted by relative first ionization potential"	RDFDescriptor	1.3920622079280669e-39
PaDEL	3D	RDF110m	"Radial distribution function - 110 / weighted by relative mass"	RDFDescriptor	6.722687529344359e-42
PaDEL	3D	RDF110p	"Radial distribution function - 110 / weighted by relative polarizabilities"	RDFDescriptor	1.5217009685339083e-40
PaDEL	3D	RDF110s	"Radial distribution function - 110 / weighted by relative I-state"	RDFDescriptor	2.839862584502625e-40
PaDEL	3D	RDF110u	"Radial distribution function - 110 / unweighted"	RDFDescriptor	9.545093686800491e-40
PaDEL	3D	RDF110v	"Radial distribution function - 110 / weighted by relative van der Waals volumes"	RDFDescriptor	7.00555872750979e-41
PaDEL	3D	RDF115e	"Radial distribution function - 115 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.010579922298304e-92
PaDEL	3D	RDF115i	"Radial distribution function - 115 / weighted by relative first ionization potential"	RDFDescriptor	1.3112136963732896e-91
PaDEL	3D	RDF115m	"Radial distribution function - 115 / weighted by relative mass"	RDFDescriptor	6.332245724876207e-94
PaDEL	3D	RDF115p	"Radial distribution function - 115 / weighted by relative polarizabilities"	RDFDescriptor	1.433323266993873e-92
PaDEL	3D	RDF115s	"Radial distribution function - 115 / weighted by relative I-state"	RDFDescriptor	2.674928387115805e-92
PaDEL	3D	RDF115u	"Radial distribution function - 115 / unweighted"	RDFDescriptor	8.990731523361459e-92
PaDEL	3D	RDF115v	"Radial distribution function - 115 / weighted by relative van der Waals volumes"	RDFDescriptor	6.598688264032623e-93
PaDEL	3D	RDF120e	"Radial distribution function - 120 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.4609318047005e-165
PaDEL	3D	RDF120i	"Radial distribution function - 120 / weighted by relative first ionization potential"	RDFDescriptor	2.391329729397472e-165
PaDEL	3D	RDF120m	"Radial distribution function - 120 / weighted by relative mass"	RDFDescriptor	1.1548451253696793e-167
PaDEL	3D	RDF120p	"Radial distribution function - 120 / weighted by relative polarizabilities"	RDFDescriptor	2.614027408102798e-166
PaDEL	3D	RDF120s	"Radial distribution function - 120 / weighted by relative I-state"	RDFDescriptor	4.8784082974513085e-166
PaDEL	3D	RDF120u	"Radial distribution function - 120 / unweighted"	RDFDescriptor	1.6396872333100238e-165
PaDEL	3D	RDF120v	"Radial distribution function - 120 / weighted by relative van der Waals volumes"	RDFDescriptor	1.203437659662388e-166
PaDEL	3D	RDF125e	"Radial distribution function - 125 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.1400998123048765e-261
PaDEL	3D	RDF125i	"Radial distribution function - 125 / weighted by relative first ionization potential"	RDFDescriptor	8.413584709215699e-261
PaDEL	3D	RDF125m	"Radial distribution function - 125 / weighted by relative mass"	RDFDescriptor	4.063173375413517e-263
PaDEL	3D	RDF125p	"Radial distribution function - 125 / weighted by relative polarizabilities"	RDFDescriptor	9.197117720702602e-262
PaDEL	3D	RDF125s	"Radial distribution function - 125 / weighted by relative I-state"	RDFDescriptor	1.7164049337139772e-261
PaDEL	3D	RDF125u	"Radial distribution function - 125 / unweighted"	RDFDescriptor	5.76902769387198e-261
PaDEL	3D	RDF125v	"Radial distribution function - 125 / weighted by relative van der Waals volumes"	RDFDescriptor	4.234139929494784e-262
PaDEL	3D	RDF130e	"Radial distribution function - 130 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF130i	"Radial distribution function - 130 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF130m	"Radial distribution function - 130 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF130p	"Radial distribution function - 130 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF130s	"Radial distribution function - 130 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF130u	"Radial distribution function - 130 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF130v	"Radial distribution function - 130 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF135e	"Radial distribution function - 135 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF135i	"Radial distribution function - 135 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF135m	"Radial distribution function - 135 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF135p	"Radial distribution function - 135 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF135s	"Radial distribution function - 135 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF135u	"Radial distribution function - 135 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF135v	"Radial distribution function - 135 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF140e	"Radial distribution function - 140 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF140i	"Radial distribution function - 140 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF140m	"Radial distribution function - 140 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF140p	"Radial distribution function - 140 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF140s	"Radial distribution function - 140 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF140u	"Radial distribution function - 140 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF140v	"Radial distribution function - 140 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF145e	"Radial distribution function - 145 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF145i	"Radial distribution function - 145 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF145m	"Radial distribution function - 145 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF145p	"Radial distribution function - 145 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF145s	"Radial distribution function - 145 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF145u	"Radial distribution function - 145 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF145v	"Radial distribution function - 145 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF150e	"Radial distribution function - 150 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF150i	"Radial distribution function - 150 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF150m	"Radial distribution function - 150 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF150p	"Radial distribution function - 150 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF150s	"Radial distribution function - 150 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF150u	"Radial distribution function - 150 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF150v	"Radial distribution function - 150 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF155e	"Radial distribution function - 155 / weighted by relative Sanderson electronegativities"	RDFDescriptor	0.0
PaDEL	3D	RDF155i	"Radial distribution function - 155 / weighted by relative first ionization potential"	RDFDescriptor	0.0
PaDEL	3D	RDF155m	"Radial distribution function - 155 / weighted by relative mass"	RDFDescriptor	0.0
PaDEL	3D	RDF155p	"Radial distribution function - 155 / weighted by relative polarizabilities"	RDFDescriptor	0.0
PaDEL	3D	RDF155s	"Radial distribution function - 155 / weighted by relative I-state"	RDFDescriptor	0.0
PaDEL	3D	RDF155u	"Radial distribution function - 155 / unweighted"	RDFDescriptor	0.0
PaDEL	3D	RDF155v	"Radial distribution function - 155 / weighted by relative van der Waals volumes"	RDFDescriptor	0.0
PaDEL	3D	RDF15e	"Radial distribution function - 015 / weighted by relative Sanderson electronegativities"	RDFDescriptor	11.16222535914631
PaDEL	3D	RDF15i	"Radial distribution function - 015 / weighted by relative first ionization potential"	RDFDescriptor	11.880431119168156
PaDEL	3D	RDF15m	"Radial distribution function - 015 / weighted by relative mass"	RDFDescriptor	11.175971474519416
PaDEL	3D	RDF15p	"Radial distribution function - 015 / weighted by relative polarizabilities"	RDFDescriptor	8.327675047691843
PaDEL	3D	RDF15s	"Radial distribution function - 015 / weighted by relative I-state"	RDFDescriptor	8.772356575099776
PaDEL	3D	RDF15u	"Radial distribution function - 015 / unweighted"	RDFDescriptor	10.24677681154963
PaDEL	3D	RDF15v	"Radial distribution function - 015 / weighted by relative van der Waals volumes"	RDFDescriptor	8.884702341503951
PaDEL	3D	RDF20e	"Radial distribution function - 020 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.951926137132185
PaDEL	3D	RDF20i	"Radial distribution function - 020 / weighted by relative first ionization potential"	RDFDescriptor	8.25559697724172
PaDEL	3D	RDF20m	"Radial distribution function - 020 / weighted by relative mass"	RDFDescriptor	0.517138105425523
PaDEL	3D	RDF20p	"Radial distribution function - 020 / weighted by relative polarizabilities"	RDFDescriptor	1.716108153393274
PaDEL	3D	RDF20s	"Radial distribution function - 020 / weighted by relative I-state"	RDFDescriptor	3.160545061154411
PaDEL	3D	RDF20u	"Radial distribution function - 020 / unweighted"	RDFDescriptor	5.698344529452437
PaDEL	3D	RDF20v	"Radial distribution function - 020 / weighted by relative van der Waals volumes"	RDFDescriptor	1.259895552184166
PaDEL	3D	RDF25e	"Radial distribution function - 025 / weighted by relative Sanderson electronegativities"	RDFDescriptor	19.861765379591503
PaDEL	3D	RDF25i	"Radial distribution function - 025 / weighted by relative first ionization potential"	RDFDescriptor	25.06174603593264
PaDEL	3D	RDF25m	"Radial distribution function - 025 / weighted by relative mass"	RDFDescriptor	11.065696927872112
PaDEL	3D	RDF25p	"Radial distribution function - 025 / weighted by relative polarizabilities"	RDFDescriptor	11.673136003054168
PaDEL	3D	RDF25s	"Radial distribution function - 025 / weighted by relative I-state"	RDFDescriptor	15.376001184574797
PaDEL	3D	RDF25u	"Radial distribution function - 025 / unweighted"	RDFDescriptor	20.408106688164988
PaDEL	3D	RDF25v	"Radial distribution function - 025 / weighted by relative van der Waals volumes"	RDFDescriptor	11.014068798572968
PaDEL	3D	RDF30e	"Radial distribution function - 030 / weighted by relative Sanderson electronegativities"	RDFDescriptor	15.164435587698964
PaDEL	3D	RDF30i	"Radial distribution function - 030 / weighted by relative first ionization potential"	RDFDescriptor	21.87413915545015
PaDEL	3D	RDF30m	"Radial distribution function - 030 / weighted by relative mass"	RDFDescriptor	2.3786101074201955
PaDEL	3D	RDF30p	"Radial distribution function - 030 / weighted by relative polarizabilities"	RDFDescriptor	4.414536641906343
PaDEL	3D	RDF30s	"Radial distribution function - 030 / weighted by relative I-state"	RDFDescriptor	10.103941317985244
PaDEL	3D	RDF30u	"Radial distribution function - 030 / unweighted"	RDFDescriptor	16.034166567063345
PaDEL	3D	RDF30v	"Radial distribution function - 030 / weighted by relative van der Waals volumes"	RDFDescriptor	3.252357355455065
PaDEL	3D	RDF35e	"Radial distribution function - 035 / weighted by relative Sanderson electronegativities"	RDFDescriptor	12.840620939804332
PaDEL	3D	RDF35i	"Radial distribution function - 035 / weighted by relative first ionization potential"	RDFDescriptor	15.541017405349576
PaDEL	3D	RDF35m	"Radial distribution function - 035 / weighted by relative mass"	RDFDescriptor	5.205524549525624
PaDEL	3D	RDF35p	"Radial distribution function - 035 / weighted by relative polarizabilities"	RDFDescriptor	5.507627377814945
PaDEL	3D	RDF35s	"Radial distribution function - 035 / weighted by relative I-state"	RDFDescriptor	12.66880621293239
PaDEL	3D	RDF35u	"Radial distribution function - 035 / unweighted"	RDFDescriptor	12.5587574574038
PaDEL	3D	RDF35v	"Radial distribution function - 035 / weighted by relative van der Waals volumes"	RDFDescriptor	4.981411587930972
PaDEL	3D	RDF40e	"Radial distribution function - 040 / weighted by relative Sanderson electronegativities"	RDFDescriptor	14.373826292009886
PaDEL	3D	RDF40i	"Radial distribution function - 040 / weighted by relative first ionization potential"	RDFDescriptor	18.90814904078765
PaDEL	3D	RDF40m	"Radial distribution function - 040 / weighted by relative mass"	RDFDescriptor	1.6530013068415084
PaDEL	3D	RDF40p	"Radial distribution function - 040 / weighted by relative polarizabilities"	RDFDescriptor	5.208823383510348
PaDEL	3D	RDF40s	"Radial distribution function - 040 / weighted by relative I-state"	RDFDescriptor	10.72108081221945
PaDEL	3D	RDF40u	"Radial distribution function - 040 / unweighted"	RDFDescriptor	14.776315794565091
PaDEL	3D	RDF40v	"Radial distribution function - 040 / weighted by relative van der Waals volumes"	RDFDescriptor	3.750119634695938
PaDEL	3D	RDF45e	"Radial distribution function - 045 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.767277808078576
PaDEL	3D	RDF45i	"Radial distribution function - 045 / weighted by relative first ionization potential"	RDFDescriptor	13.423072863340158
PaDEL	3D	RDF45m	"Radial distribution function - 045 / weighted by relative mass"	RDFDescriptor	3.5146001100494675
PaDEL	3D	RDF45p	"Radial distribution function - 045 / weighted by relative polarizabilities"	RDFDescriptor	4.571251089424999
PaDEL	3D	RDF45s	"Radial distribution function - 045 / weighted by relative I-state"	RDFDescriptor	12.701646269385456
PaDEL	3D	RDF45u	"Radial distribution function - 045 / unweighted"	RDFDescriptor	10.693770361428689
PaDEL	3D	RDF45v	"Radial distribution function - 045 / weighted by relative van der Waals volumes"	RDFDescriptor	4.007905716946161
PaDEL	3D	RDF50e	"Radial distribution function - 050 / weighted by relative Sanderson electronegativities"	RDFDescriptor	9.393688480007352
PaDEL	3D	RDF50i	"Radial distribution function - 050 / weighted by relative first ionization potential"	RDFDescriptor	13.126586827533211
PaDEL	3D	RDF50m	"Radial distribution function - 050 / weighted by relative mass"	RDFDescriptor	1.9353236091157733
PaDEL	3D	RDF50p	"Radial distribution function - 050 / weighted by relative polarizabilities"	RDFDescriptor	3.4319719057087825
PaDEL	3D	RDF50s	"Radial distribution function - 050 / weighted by relative I-state"	RDFDescriptor	5.103366584757325
PaDEL	3D	RDF50u	"Radial distribution function - 050 / unweighted"	RDFDescriptor	9.782109259001048
PaDEL	3D	RDF50v	"Radial distribution function - 050 / weighted by relative van der Waals volumes"	RDFDescriptor	2.6747852791926743
PaDEL	3D	RDF55e	"Radial distribution function - 055 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.665433256944436
PaDEL	3D	RDF55i	"Radial distribution function - 055 / weighted by relative first ionization potential"	RDFDescriptor	14.20012719775642
PaDEL	3D	RDF55m	"Radial distribution function - 055 / weighted by relative mass"	RDFDescriptor	3.337457423962601
PaDEL	3D	RDF55p	"Radial distribution function - 055 / weighted by relative polarizabilities"	RDFDescriptor	4.257726725458864
PaDEL	3D	RDF55s	"Radial distribution function - 055 / weighted by relative I-state"	RDFDescriptor	5.883393235862651
PaDEL	3D	RDF55u	"Radial distribution function - 055 / unweighted"	RDFDescriptor	10.606953727477649
PaDEL	3D	RDF55v	"Radial distribution function - 055 / weighted by relative van der Waals volumes"	RDFDescriptor	3.588912526607172
PaDEL	3D	RDF60e	"Radial distribution function - 060 / weighted by relative Sanderson electronegativities"	RDFDescriptor	10.269784099311307
PaDEL	3D	RDF60i	"Radial distribution function - 060 / weighted by relative first ionization potential"	RDFDescriptor	14.018527804957644
PaDEL	3D	RDF60m	"Radial distribution function - 060 / weighted by relative mass"	RDFDescriptor	1.884513311528102
PaDEL	3D	RDF60p	"Radial distribution function - 060 / weighted by relative polarizabilities"	RDFDescriptor	3.87624318580829
PaDEL	3D	RDF60s	"Radial distribution function - 060 / weighted by relative I-state"	RDFDescriptor	6.551659486913916
PaDEL	3D	RDF60u	"Radial distribution function - 060 / unweighted"	RDFDescriptor	10.593419098330877
PaDEL	3D	RDF60v	"Radial distribution function - 060 / weighted by relative van der Waals volumes"	RDFDescriptor	3.0119277522394388
PaDEL	3D	RDF65e	"Radial distribution function - 065 / weighted by relative Sanderson electronegativities"	RDFDescriptor	9.773914904099138
PaDEL	3D	RDF65i	"Radial distribution function - 065 / weighted by relative first ionization potential"	RDFDescriptor	12.93637494526903
PaDEL	3D	RDF65m	"Radial distribution function - 065 / weighted by relative mass"	RDFDescriptor	2.3811930702846142
PaDEL	3D	RDF65p	"Radial distribution function - 065 / weighted by relative polarizabilities"	RDFDescriptor	3.6915177682637776
PaDEL	3D	RDF65s	"Radial distribution function - 065 / weighted by relative I-state"	RDFDescriptor	7.212098032688378
PaDEL	3D	RDF65u	"Radial distribution function - 065 / unweighted"	RDFDescriptor	9.81933001977296
PaDEL	3D	RDF65v	"Radial distribution function - 065 / weighted by relative van der Waals volumes"	RDFDescriptor	3.0647903383923496
PaDEL	3D	RDF70e	"Radial distribution function - 070 / weighted by relative Sanderson electronegativities"	RDFDescriptor	13.951808258850262
PaDEL	3D	RDF70i	"Radial distribution function - 070 / weighted by relative first ionization potential"	RDFDescriptor	19.599249908235443
PaDEL	3D	RDF70m	"Radial distribution function - 070 / weighted by relative mass"	RDFDescriptor	3.462772283081023
PaDEL	3D	RDF70p	"Radial distribution function - 070 / weighted by relative polarizabilities"	RDFDescriptor	4.917275780006445
PaDEL	3D	RDF70s	"Radial distribution function - 070 / weighted by relative I-state"	RDFDescriptor	6.932127876953303
PaDEL	3D	RDF70u	"Radial distribution function - 070 / unweighted"	RDFDescriptor	14.560424875437024
PaDEL	3D	RDF70v	"Radial distribution function - 070 / weighted by relative van der Waals volumes"	RDFDescriptor	3.932832010007666
PaDEL	3D	RDF75e	"Radial distribution function - 075 / weighted by relative Sanderson electronegativities"	RDFDescriptor	8.119198421209722
PaDEL	3D	RDF75i	"Radial distribution function - 075 / weighted by relative first ionization potential"	RDFDescriptor	10.725796956920156
PaDEL	3D	RDF75m	"Radial distribution function - 075 / weighted by relative mass"	RDFDescriptor	0.9231201436772968
PaDEL	3D	RDF75p	"Radial distribution function - 075 / weighted by relative polarizabilities"	RDFDescriptor	2.8343149695322047
PaDEL	3D	RDF75s	"Radial distribution function - 075 / weighted by relative I-state"	RDFDescriptor	5.450160530947948
PaDEL	3D	RDF75u	"Radial distribution function - 075 / unweighted"	RDFDescriptor	8.157941376591857
PaDEL	3D	RDF75v	"Radial distribution function - 075 / weighted by relative van der Waals volumes"	RDFDescriptor	2.0707264608170104
PaDEL	3D	RDF80e	"Radial distribution function - 080 / weighted by relative Sanderson electronegativities"	RDFDescriptor	7.834823894636124
PaDEL	3D	RDF80i	"Radial distribution function - 080 / weighted by relative first ionization potential"	RDFDescriptor	10.477929017437845
PaDEL	3D	RDF80m	"Radial distribution function - 080 / weighted by relative mass"	RDFDescriptor	1.3196754396251515
PaDEL	3D	RDF80p	"Radial distribution function - 080 / weighted by relative polarizabilities"	RDFDescriptor	2.2662298210558487
PaDEL	3D	RDF80s	"Radial distribution function - 080 / weighted by relative I-state"	RDFDescriptor	7.518353180905652
PaDEL	3D	RDF80u	"Radial distribution function - 080 / unweighted"	RDFDescriptor	7.829608380331123
PaDEL	3D	RDF80v	"Radial distribution function - 080 / weighted by relative van der Waals volumes"	RDFDescriptor	1.770781407008361
PaDEL	3D	RDF85e	"Radial distribution function - 085 / weighted by relative Sanderson electronegativities"	RDFDescriptor	5.202761419868919
PaDEL	3D	RDF85i	"Radial distribution function - 085 / weighted by relative first ionization potential"	RDFDescriptor	7.583020741148903
PaDEL	3D	RDF85m	"Radial distribution function - 085 / weighted by relative mass"	RDFDescriptor	0.4928227712611048
PaDEL	3D	RDF85p	"Radial distribution function - 085 / weighted by relative polarizabilities"	RDFDescriptor	1.5174385909240586
PaDEL	3D	RDF85s	"Radial distribution function - 085 / weighted by relative I-state"	RDFDescriptor	2.8889358629088187
PaDEL	3D	RDF85u	"Radial distribution function - 085 / unweighted"	RDFDescriptor	5.557032499971058
PaDEL	3D	RDF85v	"Radial distribution function - 085 / weighted by relative van der Waals volumes"	RDFDescriptor	1.0330896285428892
PaDEL	3D	RDF90e	"Radial distribution function - 090 / weighted by relative Sanderson electronegativities"	RDFDescriptor	3.209221515785469
PaDEL	3D	RDF90i	"Radial distribution function - 090 / weighted by relative first ionization potential"	RDFDescriptor	4.171382739615815
PaDEL	3D	RDF90m	"Radial distribution function - 090 / weighted by relative mass"	RDFDescriptor	0.2650526374562204
PaDEL	3D	RDF90p	"Radial distribution function - 090 / weighted by relative polarizabilities"	RDFDescriptor	1.2406105468533075
PaDEL	3D	RDF90s	"Radial distribution function - 090 / weighted by relative I-state"	RDFDescriptor	1.7286662875449608
PaDEL	3D	RDF90u	"Radial distribution function - 090 / unweighted"	RDFDescriptor	3.361385552511837
PaDEL	3D	RDF90v	"Radial distribution function - 090 / weighted by relative van der Waals volumes"	RDFDescriptor	0.8424194117571355
PaDEL	3D	RDF95e	"Radial distribution function - 095 / weighted by relative Sanderson electronegativities"	RDFDescriptor	1.250368661796592
PaDEL	3D	RDF95i	"Radial distribution function - 095 / weighted by relative first ionization potential"	RDFDescriptor	1.819583655563304
PaDEL	3D	RDF95m	"Radial distribution function - 095 / weighted by relative mass"	RDFDescriptor	0.0613444384729758
PaDEL	3D	RDF95p	"Radial distribution function - 095 / weighted by relative polarizabilities"	RDFDescriptor	0.3787803059842184
PaDEL	3D	RDF95s	"Radial distribution function - 095 / weighted by relative I-state"	RDFDescriptor	0.6058703456267025
PaDEL	3D	RDF95u	"Radial distribution function - 095 / unweighted"	RDFDescriptor	1.3633734141733893
PaDEL	3D	RDF95v	"Radial distribution function - 095 / weighted by relative van der Waals volumes"	RDFDescriptor	0.2329993260255469
PaDEL	3D	RHSA	"THSA / total molecular surface area "	CPSADescriptor	0.8548496352385253
PaDEL	3D	RNCG	"Relative negative charge -- most negative charge / total negative charge"	CPSADescriptor	0.3015588917474387
PaDEL	3D	RNCS	"Relative negative charge surface area -- most negative surface area * RNCG"	CPSADescriptor	0.0
PaDEL	3D	RPCG	"Relative positive charge -- most positive charge / total positive charge"	CPSADescriptor	0.1796155036628824
PaDEL	3D	RPCS	"Relative positive charge surface area -- most positive surface area * RPCG"	CPSADescriptor	5.298448118367282
PaDEL	3D	RPSA	"TPSA / total molecular surface area "	CPSADescriptor	0.1451503647614745
PaDEL	3D	TDB10e	"3D topological distance based autocorrelation - lag 10 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	53.43894346095447
PaDEL	3D	TDB10i	"3D topological distance based autocorrelation - lag 10 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1470.842733019971
PaDEL	3D	TDB10m	"3D topological distance based autocorrelation - lag 10 / weighted by mass"	Autocorrelation3DDescriptor	8.081815523415953
PaDEL	3D	TDB10p	"3D topological distance based autocorrelation - lag 10 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.5364696282121084
PaDEL	3D	TDB10r	"3D topological distance based autocorrelation - lag 10 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.8144938799109048
PaDEL	3D	TDB10s	"3D topological distance based autocorrelation - lag 10 / weighted by I-state"	Autocorrelation3DDescriptor	7.954041796004931
PaDEL	3D	TDB10u	"3D topological distance based autocorrelation - lag 10 / unweighted"	Autocorrelation3DDescriptor	7.954041796004931
PaDEL	3D	TDB10v	"3D topological distance based autocorrelation - lag 10 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	247.2414023799547
PaDEL	3D	TDB1e	"3D topological distance based autocorrelation - lag 1 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	9.595005373977472
PaDEL	3D	TDB1i	"3D topological distance based autocorrelation - lag 1 / weighted by first ionization potential"	Autocorrelation3DDescriptor	186.9269611593635
PaDEL	3D	TDB1m	"3D topological distance based autocorrelation - lag 1 / weighted by mass"	Autocorrelation3DDescriptor	105.53611529619032
PaDEL	3D	TDB1p	"3D topological distance based autocorrelation - lag 1 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.0616468170994944
PaDEL	3D	TDB1r	"3D topological distance based autocorrelation - lag 1 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.4842068853404708
PaDEL	3D	TDB1s	"3D topological distance based autocorrelation - lag 1 / weighted by I-state"	Autocorrelation3DDescriptor	3.3299417187969698
PaDEL	3D	TDB1u	"3D topological distance based autocorrelation - lag 1 / unweighted"	Autocorrelation3DDescriptor	1.2442835108703894
PaDEL	3D	TDB1v	"3D topological distance based autocorrelation - lag 1 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	295.7132156793788
PaDEL	3D	TDB2e	"3D topological distance based autocorrelation - lag 2 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	16.549319593432717
PaDEL	3D	TDB2i	"3D topological distance based autocorrelation - lag 2 / weighted by first ionization potential"	Autocorrelation3DDescriptor	355.5673583579035
PaDEL	3D	TDB2m	"3D topological distance based autocorrelation - lag 2 / weighted by mass"	Autocorrelation3DDescriptor	130.74949418392663
PaDEL	3D	TDB2p	"3D topological distance based autocorrelation - lag 2 / weighted by polarizabilities"	Autocorrelation3DDescriptor	2.9231956105359846
PaDEL	3D	TDB2r	"3D topological distance based autocorrelation - lag 2 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.6864235517702909
PaDEL	3D	TDB2s	"3D topological distance based autocorrelation - lag 2 / weighted by I-state"	Autocorrelation3DDescriptor	5.262412365269034
PaDEL	3D	TDB2u	"3D topological distance based autocorrelation - lag 2 / unweighted"	Autocorrelation3DDescriptor	2.157072093599799
PaDEL	3D	TDB2v	"3D topological distance based autocorrelation - lag 2 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	404.1492198265888
PaDEL	3D	TDB3e	"3D topological distance based autocorrelation - lag 3 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	22.45330588388725
PaDEL	3D	TDB3i	"3D topological distance based autocorrelation - lag 3 / weighted by first ionization potential"	Autocorrelation3DDescriptor	472.8531508444634
PaDEL	3D	TDB3m	"3D topological distance based autocorrelation - lag 3 / weighted by mass"	Autocorrelation3DDescriptor	118.24448569769466
PaDEL	3D	TDB3p	"3D topological distance based autocorrelation - lag 3 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.7747307992892334
PaDEL	3D	TDB3r	"3D topological distance based autocorrelation - lag 3 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.8557474966301549
PaDEL	3D	TDB3s	"3D topological distance based autocorrelation - lag 3 / weighted by I-state"	Autocorrelation3DDescriptor	7.696346287145234
PaDEL	3D	TDB3u	"3D topological distance based autocorrelation - lag 3 / unweighted"	Autocorrelation3DDescriptor	3.0260623325156564
PaDEL	3D	TDB3v	"3D topological distance based autocorrelation - lag 3 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	469.9165743992665
PaDEL	3D	TDB4e	"3D topological distance based autocorrelation - lag 4 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	26.21967127324153
PaDEL	3D	TDB4i	"3D topological distance based autocorrelation - lag 4 / weighted by first ionization potential"	Autocorrelation3DDescriptor	621.0591059582752
PaDEL	3D	TDB4m	"3D topological distance based autocorrelation - lag 4 / weighted by mass"	Autocorrelation3DDescriptor	89.67032847821879
PaDEL	3D	TDB4p	"3D topological distance based autocorrelation - lag 4 / weighted by polarizabilities"	Autocorrelation3DDescriptor	3.2424719786375835
PaDEL	3D	TDB4r	"3D topological distance based autocorrelation - lag 4 / weighted by covalent radius"	Autocorrelation3DDescriptor	0.7439649024381455
PaDEL	3D	TDB4s	"3D topological distance based autocorrelation - lag 4 / weighted by I-state"	Autocorrelation3DDescriptor	7.983841538914189
PaDEL	3D	TDB4u	"3D topological distance based autocorrelation - lag 4 / unweighted"	Autocorrelation3DDescriptor	3.6485164679308513
PaDEL	3D	TDB4v	"3D topological distance based autocorrelation - lag 4 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	376.4689835255376
PaDEL	3D	TDB5e	"3D topological distance based autocorrelation - lag 5 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	35.90242364075892
PaDEL	3D	TDB5i	"3D topological distance based autocorrelation - lag 5 / weighted by first ionization potential"	Autocorrelation3DDescriptor	800.7079170613691
PaDEL	3D	TDB5m	"3D topological distance based autocorrelation - lag 5 / weighted by mass"	Autocorrelation3DDescriptor	213.1168097454577
PaDEL	3D	TDB5p	"3D topological distance based autocorrelation - lag 5 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.85470677403607
PaDEL	3D	TDB5r	"3D topological distance based autocorrelation - lag 5 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.3271868934901314
PaDEL	3D	TDB5s	"3D topological distance based autocorrelation - lag 5 / weighted by I-state"	Autocorrelation3DDescriptor	11.851965020842922
PaDEL	3D	TDB5u	"3D topological distance based autocorrelation - lag 5 / unweighted"	Autocorrelation3DDescriptor	4.878269871950267
PaDEL	3D	TDB5v	"3D topological distance based autocorrelation - lag 5 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	749.9860430585101
PaDEL	3D	TDB6e	"3D topological distance based autocorrelation - lag 6 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	43.23918262419725
PaDEL	3D	TDB6i	"3D topological distance based autocorrelation - lag 6 / weighted by first ionization potential"	Autocorrelation3DDescriptor	882.9012823279216
PaDEL	3D	TDB6m	"3D topological distance based autocorrelation - lag 6 / weighted by mass"	Autocorrelation3DDescriptor	293.77774640844177
PaDEL	3D	TDB6p	"3D topological distance based autocorrelation - lag 6 / weighted by polarizabilities"	Autocorrelation3DDescriptor	7.776941082994186
PaDEL	3D	TDB6r	"3D topological distance based autocorrelation - lag 6 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.8172177621150267
PaDEL	3D	TDB6s	"3D topological distance based autocorrelation - lag 6 / weighted by I-state"	Autocorrelation3DDescriptor	13.46836120838598
PaDEL	3D	TDB6u	"3D topological distance based autocorrelation - lag 6 / unweighted"	Autocorrelation3DDescriptor	5.771294189523546
PaDEL	3D	TDB6v	"3D topological distance based autocorrelation - lag 6 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1002.1367458889129
PaDEL	3D	TDB7e	"3D topological distance based autocorrelation - lag 7 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	46.620052931681535
PaDEL	3D	TDB7i	"3D topological distance based autocorrelation - lag 7 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1085.3080569316355
PaDEL	3D	TDB7m	"3D topological distance based autocorrelation - lag 7 / weighted by mass"	Autocorrelation3DDescriptor	217.9893619298545
PaDEL	3D	TDB7p	"3D topological distance based autocorrelation - lag 7 / weighted by polarizabilities"	Autocorrelation3DDescriptor	6.025813366090844
PaDEL	3D	TDB7r	"3D topological distance based autocorrelation - lag 7 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.4662642412923124
PaDEL	3D	TDB7s	"3D topological distance based autocorrelation - lag 7 / weighted by I-state"	Autocorrelation3DDescriptor	12.472016862151484
PaDEL	3D	TDB7u	"3D topological distance based autocorrelation - lag 7 / unweighted"	Autocorrelation3DDescriptor	6.218881339089046
PaDEL	3D	TDB7v	"3D topological distance based autocorrelation - lag 7 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	758.2964741314366
PaDEL	3D	TDB8e	"3D topological distance based autocorrelation - lag 8 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	50.66427697429849
PaDEL	3D	TDB8i	"3D topological distance based autocorrelation - lag 8 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1090.8936739495878
PaDEL	3D	TDB8m	"3D topological distance based autocorrelation - lag 8 / weighted by mass"	Autocorrelation3DDescriptor	286.6054047647554
PaDEL	3D	TDB8p	"3D topological distance based autocorrelation - lag 8 / weighted by polarizabilities"	Autocorrelation3DDescriptor	8.218261632243635
PaDEL	3D	TDB8r	"3D topological distance based autocorrelation - lag 8 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.8814478800229524
PaDEL	3D	TDB8s	"3D topological distance based autocorrelation - lag 8 / weighted by I-state"	Autocorrelation3DDescriptor	17.7533660743973
PaDEL	3D	TDB8u	"3D topological distance based autocorrelation - lag 8 / unweighted"	Autocorrelation3DDescriptor	6.8252465044196455
PaDEL	3D	TDB8v	"3D topological distance based autocorrelation - lag 8 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	1048.66922824959
PaDEL	3D	TDB9e	"3D topological distance based autocorrelation - lag 9 / weighted by Sanderson electronegativities"	Autocorrelation3DDescriptor	52.11376774353613
PaDEL	3D	TDB9i	"3D topological distance based autocorrelation - lag 9 / weighted by first ionization potential"	Autocorrelation3DDescriptor	1173.0504446853192
PaDEL	3D	TDB9m	"3D topological distance based autocorrelation - lag 9 / weighted by mass"	Autocorrelation3DDescriptor	69.59300495512127
PaDEL	3D	TDB9p	"3D topological distance based autocorrelation - lag 9 / weighted by polarizabilities"	Autocorrelation3DDescriptor	5.917783617600659
PaDEL	3D	TDB9r	"3D topological distance based autocorrelation - lag 9 / weighted by covalent radius"	Autocorrelation3DDescriptor	1.3938102170166302
PaDEL	3D	TDB9s	"3D topological distance based autocorrelation - lag 9 / weighted by I-state"	Autocorrelation3DDescriptor	16.98404364011512
PaDEL	3D	TDB9u	"3D topological distance based autocorrelation - lag 9 / unweighted"	Autocorrelation3DDescriptor	7.03188818149199
PaDEL	3D	TDB9v	"3D topological distance based autocorrelation - lag 9 / weighted by van der Waals volumes"	Autocorrelation3DDescriptor	614.7302568251127
PaDEL	3D	THSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges less than 0.2 "	CPSADescriptor	433.6019308250702
PaDEL	3D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	73.62403377873281
PaDEL	3D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	73.62403377873281
PaDEL	3D	Te	"T total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	12.726633507903582
PaDEL	3D	Ti	"T total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	12.938211868478408
PaDEL	3D	Tm	"T total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	10.734931683834102
PaDEL	3D	Tp	"T total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	11.750657583135103
PaDEL	3D	Ts	"T total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	12.755837255819063
PaDEL	3D	Tu	"T total size index / unweighted"	"PaDEL WHIM Descriptor"	12.78749303182737
PaDEL	3D	Tv	"T total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	11.394340526773124
PaDEL	3D	Ve	"V total size index / weighted by relative Sanderson electronegativities"	"PaDEL WHIM Descriptor"	60.81993435865976
PaDEL	3D	Vi	"V total size index / weighted by relative first ionization potential"	"PaDEL WHIM Descriptor"	63.66324667891686
PaDEL	3D	Vm	"V total size index / weighted by relative mass"	"PaDEL WHIM Descriptor"	35.84967535490743
PaDEL	3D	Vp	"V total size index / weighted by relative polarizabilities"	"PaDEL WHIM Descriptor"	47.99828992824625
PaDEL	3D	Vs	"V total size index / weighted by relative I-state"	"PaDEL WHIM Descriptor"	61.5408100411794
PaDEL	3D	Vu	"V total size index / unweighted"	"PaDEL WHIM Descriptor"	61.5695418661666
PaDEL	3D	Vv	"V total size index / weighted by relative van der Waals volumes"	"PaDEL WHIM Descriptor"	43.85277763806012
PaDEL	3D	WNSA-1	"PNSA-1 * total molecular surface area /1000"	CPSADescriptor	47.99967202951612
PaDEL	3D	WNSA-2	"PNSA-2 * total molecular surface area / 1000"	CPSADescriptor	-54.39348679633117
PaDEL	3D	WNSA-3	"PNSA-3 * total molecular surface area / 1000"	CPSADescriptor	-7.690595053493832
PaDEL	3D	WPSA-1	"PPSA-1 * total molecular surface area / 1000"	CPSADescriptor	209.2785071387423
PaDEL	3D	WPSA-2	"PPSA-2 * total molecular surface area /1000"	CPSADescriptor	237.15553114211207
PaDEL	3D	WPSA-3	"PPSA-3 * total molecular surface area / 1000"	CPSADescriptor	10.99777020248105
PaDEL	3D	geomDiameter	"Geometrical diameter (maximum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	10.05209843614755
PaDEL	3D	geomRadius	"Geometrical radius (minimum geometric eccentricity)"	"PaDEL Petitjean Shape Index Descriptor"	5.618376131054238
PaDEL	3D	geomShape	"Petitjean geometric shape index "	"PaDEL Petitjean Shape Index Descriptor"	0.7891465793090935
RDKit	2D	Asphericity	"Molecular asphericity"	"Geometrical descriptor"	0.5558625086859574
RDKit	2D	BalabanJ	"Balaban's J value for a molecule,Chem. Phys. Lett. 89:399-404 (1982)."	"Topological descriptor"	2.288177614185198
RDKit	2D	BertzCT	"A topological index meant to quantify complexity of molecules.J. Am. Chem. Soc. 103:3599-601 (1981)."	"Topological descriptor"	253.98846020658192
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"	10.604448006685086
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"	9.338209387396518
RDKit	2D	Chi0v	"From equations (5),(9) and (10) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	9.338209387396518
RDKit	2D	Chi1	"From equations (1),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	6.488981864507823
RDKit	2D	Chi1n	"Similar to Hall Kier Chi1v, but uses nVal instead of valence.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	5.02871519931212
RDKit	2D	Chi1v	"From equations (5),(11) and (12) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	5.02871519931212
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"	4.720838536493923
RDKit	2D	Chi2v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	4.720838536493923
RDKit	2D	Chi3n	"Similar to Hall Kier Chi3v, but uses nVal instead of valence This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	2.1196954467158537
RDKit	2D	Chi3v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	2.1196954467158537
RDKit	2D	Chi4n	"Similar to Hall Kier Chi4v, but uses nVal instead of valence.This makes a big difference after we get out of the first row.Rev. Comput. Chem. 2:367-422 (1991)."	"Connectivity descriptor"	1.31559527374503
RDKit	2D	Chi4v	"From equations (5),(15) and (16) of Rev. Comp. Chem. vol 2, 367-422, (1991)"	"Connectivity descriptor"	1.31559527374503
RDKit	2D	EState_VSA1	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	0.0
RDKit	2D	EState_VSA10	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	4.794537184071822
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"	5.907179729351506
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"	12.965578028838586
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"	23.993365292445787
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"	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"	4.899909730850478
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"	32.98388458574286
RDKit	2D	EState_VSA9	"MOE-type descriptors using EState indices and surface area contributions (developed at RD, not described in the CCG paper)."	"MOE-type descriptor"	0.0
RDKit	2D	Eccentricity	"Molecular eccentricity"	"Geometrical descriptor"	0.9830247826413816
RDKit	2D	ExactMolWt	"The molecule's exact molecular weight."	"Molecular property descriptor"	195.14918964809
RDKit	2D	FpDensityMorgan1	"Morgan fingerprint density"	"Topological descriptor"	1.3571428571428572
RDKit	2D	FpDensityMorgan2	"Morgan fingerprint density"	"Topological descriptor"	2.071428571428572
RDKit	2D	FpDensityMorgan3	"Morgan fingerprint density"	"Topological descriptor"	2.571428571428572
RDKit	2D	FractionCSP3	"The fraction of C atoms that are SP3 hybridized."	"Constitutional descriptor"	0.7272727272727273
RDKit	2D	HallKierAlpha	"The Hall-Kier alpha value for a molecule.Rev. Comput. Chem. 2:367-422 (1991)."	"Topological descriptor"	-1.01
RDKit	2D	HeavyAtomCount	"Number of heavy atoms of a molecule."	"Constitutional descriptor"	14.0
RDKit	2D	HeavyAtomMolWt	"The average molecular weight of the molecule ignoring hydrogens"	"Constitutional descriptor"	176.13399999999996
RDKit	2D	InertialShapeFactor	"Inertial shape factor"	"Geometrical descriptor"	0.0027671713461369
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"	2.4363444765557927
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"	1281.517194668347
RDKit	2D	Kappa1	"Hall-Kier Kappa1 value"	"Topological descriptor"	11.066982294072364
RDKit	2D	Kappa2	"Hall-Kier Kappa2 value"	"Topological descriptor"	4.474579630274494
RDKit	2D	Kappa3	"Hall-Kier Kappa2 value"	"Topological descriptor"	3.7996352769225834
RDKit	2D	LabuteASA	"Labute's Approximate Surface Area (ASA from MOE)"	"MOE-type descriptor"	86.27322733717148
RDKit	2D	MaxAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.21961758314437
RDKit	2D	MaxAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.331533356246914
RDKit	2D	MaxEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	11.21961758314437
RDKit	2D	MaxPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.2229192509792612
RDKit	2D	MinAbsEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.2542115457294034
RDKit	2D	MinAbsPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	0.2229192509792612
RDKit	2D	MinEStateIndex	"Returns a tuple of EState indices for the molecule, Reference: Hall, Mohney and Kier. JCICS _31_ 76-81 (1991)"	"Topological descriptor"	0.2542115457294034
RDKit	2D	MinPartialCharge	"Returns molecular charge descriptors"	"Topological descriptor"	-0.331533356246914
RDKit	2D	MolLogP	"Wildman-Crippen LogP value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	0.3184000000000002
RDKit	2D	MolMR	"Wildman-Crippen MR value.Wildman and Crippen JCICS 39:868-73 (1999)"	"Molecular property descriptor"	56.489400000000046
RDKit	2D	MolWt	"The average molecular weight of the molecule"	"Molecular property descriptor"	195.286
RDKit	2D	NHOHCount	"Number of NHs or OHs"	"Constitutional descriptor"	0.0
RDKit	2D	NOCount	"Number of Nitrogens and Oxygens"	"Constitutional descriptor"	3.0
RDKit	2D	NPR1	"Normalized principal moments ratio 1"	"Geometrical descriptor"	0.1834728228181623
RDKit	2D	NPR2	"Normalized principal moments ratio 2"	"Geometrical descriptor"	0.9780318969944052
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"	1.0
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"	1.0
RDKit	2D	NumHDonors	"Number of Hydrogen Bond Donors"	"Constitutional descriptor"	0.0
RDKit	2D	NumHeteroatoms	"Number of Heteroatoms"	"Constitutional descriptor"	3.0
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"	2.0
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"	1.0
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"	78.0
RDKit	2D	PBF	"Plane of Best Fit"	"Geometrical descriptor"	1.0228815433232965
RDKit	2D	PEOE_VSA1	"MOE Charge VSA Descriptor 1"	"MOE-type descriptor"	9.382940588545102
RDKit	2D	PEOE_VSA10	"MOE Charge VSA Descriptor 10"	"MOE-type descriptor"	6.544756405912575
RDKit	2D	PEOE_VSA11	"MOE Charge VSA Descriptor 11"	"MOE-type descriptor"	0.0
RDKit	2D	PEOE_VSA12	"MOE Charge VSA Descriptor 12"	"MOE-type descriptor"	5.907179729351506
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"	5.920434318855644
RDKit	2D	PEOE_VSA7	"MOE Charge VSA Descriptor 7"	"MOE-type descriptor"	12.341255941781654
RDKit	2D	PEOE_VSA8	"MOE Charge VSA Descriptor 8"	"MOE-type descriptor"	12.965578028838586
RDKit	2D	PEOE_VSA9	"MOE Charge VSA Descriptor 9"	"MOE-type descriptor"	27.687772353944144
RDKit	2D	PMI1	"First Principal moment of Inertia"	"Geometrical descriptor"	353.4410322511333
RDKit	2D	PMI2	"Second Principal moment of Inertia"	"Geometrical descriptor"	1884.0752430720083
RDKit	2D	PMI3	"Third Principal moment of Inertia"	"Geometrical descriptor"	1926.3944753355893
RDKit	2D	RadiusOfGyration	"Radius of gyration"	"Geometrical descriptor"	3.2651275647419493
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"	9.277568041766449
RDKit	2D	SMR_VSA10	"MOE MR VSA Descriptor 10"	"MOE-type descriptor"	5.907179729351506
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"	4.899909730850478
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"	12.84164324585202
RDKit	2D	SMR_VSA6	"MOE MR VSA Descriptor 6"	"MOE-type descriptor"	40.77728516576929
RDKit	2D	SMR_VSA7	"MOE MR VSA Descriptor 7"	"MOE-type descriptor"	0.0
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"	11.840868637711289
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"	56.06740548366589
RDKit	2D	SlogP_VSA3	"MOE logP VSA Descriptor 3"	"MOE-type descriptor"	4.794537184071822
RDKit	2D	SlogP_VSA4	"MOE logP VSA Descriptor 4"	"MOE-type descriptor"	11.840868637711289
RDKit	2D	SlogP_VSA5	"MOE logP VSA Descriptor 5"	"MOE-type descriptor"	12.84164324585202
RDKit	2D	SlogP_VSA6	"MOE logP VSA Descriptor 6"	"MOE-type descriptor"	0.0
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"	0.2938251842756775
RDKit	2D	TPSA	"Topological polar surface area"	"Molecular property descriptor"	20.31
RDKit	2D	TPSA	"Sum of solvent accessible surface areas of atoms with absolute value of partial charges greater than or equal 0.2 "	CPSADescriptor	20.31
RDKit	2D	VSA_EState1	"VSA EState Descriptor 1"	"MOE-type descriptor"	0.8481611394557823
RDKit	2D	VSA_EState10	"VSA EState Descriptor 10"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState2	"VSA EState Descriptor 2"	"MOE-type descriptor"	13.055589805366592
RDKit	2D	VSA_EState3	"VSA EState Descriptor 3"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState4	"VSA EState Descriptor 4"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState5	"VSA EState Descriptor 5"	"MOE-type descriptor"	6.4090726568405145
RDKit	2D	VSA_EState6	"VSA EState Descriptor 6"	"MOE-type descriptor"	0.0
RDKit	2D	VSA_EState7	"VSA EState Descriptor 7"	"MOE-type descriptor"	1.7012499999999997
RDKit	2D	VSA_EState8	"VSA EState Descriptor 8"	"MOE-type descriptor"	2.332095379818594
RDKit	2D	VSA_EState9	"VSA EState Descriptor 9"	"MOE-type descriptor"	6.3204976851851855
RDKit	2D	fr_Al_COO	"Number of aliphatic carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH	"Number of aliphatic hydroxyl groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Al_OH_noTert	"Number of aliphatic hydroxyl groups excluding tert-OH"	"Constitutional descriptor"	0.0
RDKit	2D	fr_ArN	"Number of N functional groups attached to aromatics"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_COO	"Number of Aromatic carboxylic acide"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_N	"Number of aromatic nitrogens"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_NH	"Number of aromatic amines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Ar_OH	"Number of aromatic hydroxyl groups"	"Constitutional descriptor"	0.0
RDKit	2D	fr_COO	"Number of carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_COO2	"Number of carboxylic acids"	"Constitutional descriptor"	0.0
RDKit	2D	fr_C_O	"Number of carbonyl O"	"Constitutional descriptor"	1.0
RDKit	2D	fr_C_O_noCOO	"Number of carbonyl O, excluding COOH"	"Constitutional descriptor"	1.0
RDKit	2D	fr_C_S	"Number of thiocarbonyl"	"Constitutional descriptor"	0.0
RDKit	2D	fr_HOCCN	"Number of C(OH)CCN-Ctert-alkyl or C(OH)CCNcyclic"	"Constitutional descriptor"	0.0
RDKit	2D	fr_Imine	"Number of Imines"	"Constitutional descriptor"	0.0
RDKit	2D	fr_NH0	"Number of Tertiary amines"	"Constitutional descriptor"	2.0
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"	1.0
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"	1.0
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"	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"	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"	1.0
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"	0.4588181426315885