70055086 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 16 8 8 8 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 7 8 10 11 9 19 10 6 7 16 8 10 12 9 13 14 15 17 18 20 21 22 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 6 5 8 10 12 3 1 7 1 5 9 13 3 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 -1.6741 2.7845 -4.1728 1.9181 -0.5462 0.4831 -1.8383 0.1157 -2.9573 1.7894 4.0979 0.5432 -2.0694 0.3472 0.6145 -0.4407 -2.7727 -3.0699 -4.8709 4.7961 4.3881 4.1357 -1.5695 -0.5396 0.1711 1.5021 0.8107 -0.2168 0.1369 -1.4307 0.868 0.3716 -0.1038 -0.4636 0.065 -1.2911 -2.3391 1.5717 0.9321 1.8854 0.6622 -0.9195 0.7657 0.1306 -0.1674 0.2349 -0.065 -0.4112 0.2508 0.4612 0.448 -0.3798 -0.2801 0.0388 -0.13 1.5297 1.5174 -1.4413 -0.0295 0.9203 -1.3588 0.1104 -0.5309 0.0752 0.4674 -1.1982 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042CF4AE00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 13.471 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10219947 1 18335986380556353000 11062470 55 13901905609234949625 12932764 1 16733249240208794354 13380535 76 18413108346864530807 13690532 89 18411981321686474754 14325111 11 18410856594020691953 14993402 34 18410014316932858748 15775835 57 18260832604782257758 16945 1 18341625784242972234 18511873 20 18408602561061396130 20201158 50 18060423499459324654 20653085 51 18261116325947820857 21028194 46 18413107260237304657 21293036 1 18272368663680122511 23235685 24 18342451517681101811 23402539 116 18059566971543474165 23402655 69 18270952441739219141 23552423 10 18263078984553171018 23559900 14 18060416937629933192 2748010 2 18198060485114363073 3248919 1 16988297454998595232 366044 4 18341892983080986147 5084963 1 18412544344416794570 528886 8 18411695482743358186 9939556 21 18336264647329591812 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 207.64 6.19 1.41 0.68 1.07 0.31 -0.01 -0.94 0.41 -0.33 0.18 -0.02 0.01 -0.09 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 395.334 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 129.5 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 35 31 10 16 26 7 25 24 29 19 33 28 2 30 14 36 4 21 18 20 23 27 5 6 12 34 17 9 8 22 3 15 11 32 13 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 13 1 -0.46 10 0.66 11 0.28 16 0.36 19 0.4 2 -0.43 3 -0.68 4 -0.57 5 -0.9 6 0.33 7 0.5 8 0.23 9 0.28 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 cation 1 5 donor 5 1 5 6 7 8 rings 11 2 0 2 0 0 0 0 1 1