70413825 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 7 7 7 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 4 5 5 5 6 6 8 10 10 11 11 12 13 13 14 6 12 15 8 9 9 12 7 21 22 7 8 10 7 9 11 13 16 14 17 18 14 19 20 1 1 1 1 2 1 2 1 1 1 1 1 2 2 1 2 1 1 1 1 1 2 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 -2.7753 -0.2702 -2.6873 -0.3238 0.9187 -1.4452 -0.2786 0.8709 -1.418 2.155 2.0788 -3.4791 3.3463 3.3078 -3.1699 2.2297 2.0803 -4.5596 4.2991 4.232 0.4064 -1.233 0.8357 -1.5834 -1.3889 2.6714 0.5396 0.5175 1.2682 -0.8769 -0.8677 1.2053 -1.5664 -0.3386 0.486 -0.9017 1.7669 2.2893 -2.6554 -0.3573 1.0064 -1.4721 3.1809 3.117 0 -0.0001 0.0001 -0.0004 0.0002 0.0001 0.0002 0 0 0.0002 -0.0002 0 0.0001 -0.0002 0.0001 -0.0075 -0.0004 -0.0001 -0.0017 -0.0007 0.4806 -0.0314 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 04326E0100000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.6907 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 41.139 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18410288112165516452 10967382 1 18338516451306459814 11132069 177 18341887494006968682 11471102 20 18410288116465433863 11806522 49 18267017448215529607 12032990 46 18410300223973245691 12382932 28 18412262839322519872 14144814 61 18411419509624969994 14325111 11 18410575097595499040 15196674 1 18410575080394511366 15442244 35 18122062001248645650 15536298 74 18343584053618378338 16945 1 18266740169115541606 17844478 74 17968101914874754909 193761 8 17762338015767002215 200 152 18059846299342381647 20201158 50 18409166610310362234 20510252 161 18272087145780502888 21267235 1 18410865360033521542 21501502 16 18267026055208405080 2334 1 18410574032406686371 23402539 116 18271514351587764334 23402655 69 18340753850991730909 23463225 33 18409167714248579270 23552423 10 18260831501033782278 23559900 14 18341326675043297106 2748010 2 18411417323470707615 3312278 4 18409169908818612066 335352 9 18050568439131576223 528886 8 18411695495612357890 53812653 166 18271240637711974512 63268167 104 18412267254633315721 7364860 26 18125441066426070600 8809292 202 18260835890490761834 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 268.19 5.22 1.98 0.59 0.27 0.65 0 -0.96 0 -0.08 0 -0.04 0 0 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 614.159 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 138.1 Conformer RMSD 7 2012.05.21 0.4 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 0.03 10 -0.15 11 -0.15 12 0.04 13 -0.15 14 -0.15 15 0.27 16 0.15 17 0.15 18 0.15 19 0.15 2 -0.57 20 0.15 21 0.4 22 0.4 3 -0.57 4 -0.9 6 -0.15 7 0.1 8 0.31 9 0.48 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 0 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 donor 1 4 cation 1 4 donor 3 1 3 12 cation 3 2 3 9 cation 5 1 3 6 9 12 rings 6 2 5 6 7 8 9 rings 6 5 8 10 11 13 14 rings 14 0 0 0 0 0 0 0 1 5