2797138 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 17 9 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 2 3 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 13 14 16 16 17 17 18 13 14 11 12 15 11 15 20 12 15 21 10 11 12 10 13 14 19 16 17 18 22 18 23 24 1 1 2 2 2 1 1 1 1 1 1 2 1 1 1 1 2 1 2 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 23 24 1.5346 1.4812 -2.1991 0.0397 -4.5581 -3.3621 -2.2585 -0.9579 1.5441 0.2256 -2.2011 -0.9787 2.204 2.1112 -3.47 3.4531 3.3605 4.0313 0.281 -4.2372 -2.3195 3.9897 3.8104 5.0038 -1.3365 0.2569 -2.4385 1.5853 1.3401 -0.5389 1.4448 -0.4879 -0.4658 -1.0888 -1.2656 0.9315 -0.5284 0.1914 0.7879 0.0769 0.7965 0.7392 -2.1267 -1.0327 2.4139 0.0419 1.3123 1.2105 -2.4468 2.4146 0.7594 -0.4887 -0.4085 0.1742 -0.4409 0.1559 0.1477 0.3416 0.3977 -0.2837 -1.0723 1.2322 -0.237 -1.2109 1.0935 -0.128 0.6631 0.3275 -0.7414 -2.1557 1.9367 -0.2358 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 002AAE5200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 49.5337 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.636 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10366900 7 17846779598305304041 10498660 4 18335700524982389677 107287 299 17846782909914818078 11031198 65 17489584558867374940 11132069 177 18333449850170346701 11471102 20 17060621096896875440 11543360 7 16773500128035826565 11615757 297 15697999647565503565 11640471 11 17022916643703487660 12236239 1 17095242531853825998 12730499 353 17775568637248528767 13538477 17 17675925408386013699 13764800 53 18334862705690470393 13965767 371 16955625226419690364 15219456 202 18202849854975994582 15375358 24 18342457036698318117 15669948 3 18114457946218594395 15775835 57 17458067066525804308 16945 1 18333167271645315369 18175812 5 18273215330688730222 18186145 218 18130795520638785825 18219364 16 17346037886943610090 200 152 16128657422715863215 20279233 1 18202003226474458142 20645477 70 17275111591554670502 22802520 49 18128552478453392694 22892500 29 17132108044030943576 23402539 116 18408317813636091302 23493267 7 18334860527989323794 23526113 38 17916595219430492358 23557571 272 18339093681989412126 23559900 14 18409454657272786462 238 59 17346306064442778757 25 1 17203613696406630670 3060560 45 16917060058318061868 3472631 163 18186804698813850365 474 4 14619360105476896570 495365 180 17417515935047365403 7364860 26 18191580848676486474 77492 1 17022901289422439234 8272917 22 16199605588389433367 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 337.46 6.94 1.7 1.56 2.69 0.75 0.34 -1.4 -1.65 -1.02 -0.09 0.65 0.06 1.58 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 727.43 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 185.2 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 2 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.18 10 -0.18 11 0.62 12 0.62 13 0.18 14 0.19 15 0.69 16 -0.15 17 -0.15 18 -0.15 19 0.15 2 -0.19 20 0.37 21 0.37 22 0.15 23 0.15 24 0.15 3 -0.57 4 -0.57 5 -0.57 6 -0.49 7 -0.49 8 0.03 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 8 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 donor 1 8 anion 6 6 7 8 11 12 15 rings 6 9 13 14 16 17 18 rings 18 0 0 0 0 0 0 0 1 5