94312 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 7 7 7 8 8 8 9 9 10 10 11 11 12 12 13 13 13 14 14 15 15 15 9 12 10 28 11 29 14 31 16 17 9 13 16 16 17 30 10 18 11 19 12 20 14 21 15 22 23 24 25 17 26 27 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 9 1 7 10 18 1 1 10 2 9 11 19 1 1 11 3 10 12 20 1 1 12 1 11 14 21 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 23 24 25 26 27 28 29 30 31 -1.3377 -1.3023 -3.4298 -2.2621 1.555 4.5629 0.7135 3.0151 -0.6561 -1.3975 -2.8147 -2.5919 0.9768 -2.4774 2.3065 1.7326 3.4071 -0.6971 -1.0308 -3.4494 -3.357 0.9765 0.2158 -1.6552 -3.4078 2.5416 2.2792 -1.8914 -4.3196 3.7548 -2.2045 -0.5585 2.3666 1.5032 -3.0944 2.3572 -0.9309 0.2423 0.7207 0.5891 0.9844 0.5584 -0.7293 -1.0376 -1.9606 -1.6067 1.1933 -0.5971 1.3898 0.4337 0.4545 -0.8931 -0.871 -1.7771 -1.8902 -2.1125 -2.5111 -1.864 2.5558 1.1704 1.4173 -3.8674 1.0136 -1.0604 0.4117 0.2507 0.7261 -0.4167 0.229 0.0484 0.4816 -0.7839 -0.4637 0.3177 -0.4143 -0.5711 0.0351 0.3602 -0.1641 1.2297 -1.6575 -1.3483 1.085 -1.4977 -0.1703 -1.2873 -1.1279 -0.5351 1.1002 -1.8104 0.6194 0.0242 -0.3365 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001706800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 41.392 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 60.916 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18411131454821964112 10967382 1 18267584606798914546 11132069 177 18413105061372480186 12138202 97 18115294567034601903 12251169 10 18343027687649374883 12500047 106 18336541625401729527 12932764 1 17967805029307498976 12969540 114 17969481750982076933 13024252 1 16009038259070457825 14115302 16 18336839605937992756 14965852 173 18412262852239076535 15219456 202 18411416245476348200 15375462 6 18194399124468772484 15775835 57 18261678064720633539 16945 1 18264191561265681169 17834074 16 18411418435867341098 19107657 46 18412826867629568286 200 152 17775277249007010615 20201158 50 18339923714621135670 21501502 16 18410012177680533516 221490 88 18267871755944478906 22802520 49 18409164445820756105 2334 1 18194398024772437299 23388829 49 17762335121365122901 23402539 116 17312820464158350238 23559900 14 18270108136350733552 2748010 2 18266451199299554199 2871803 45 18264761237296643863 5493415 88 18342455967478288714 6333449 129 18335699421265049647 69090 78 18337950095934459831 74978 22 18341892991380588729 81228 2 18115302423041495545 8809292 202 18409731755124005626 93112 12 18411416219658818189 9709674 26 18341327906897337239 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 304.67 6.14 2.54 0.84 3.76 0.51 0.04 1.37 0.42 -1.26 0.05 -0.25 -0.15 0.48 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 635.353 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 171.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 11 17 6 13 14 2 7 9 16 15 8 3 10 12 5 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 21 1 -0.56 10 0.28 11 0.28 12 0.28 13 0.3 14 0.28 15 0.06 16 0.69 17 0.57 2 -0.68 28 0.4 29 0.4 3 -0.68 30 0.37 31 0.4 4 -0.68 5 -0.57 6 -0.57 7 -0.66 8 -0.49 9 0.58 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 10 11 12 rings 6 7 8 13 15 16 17 rings 17 4 4 0 0 0 0 0 1 3