23350110 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 6 6 6 6 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 1 1 2 3 3 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 10 10 11 11 12 12 13 13 14 15 15 15 9 26 9 4 5 6 7 5 8 16 9 17 18 19 20 21 22 23 10 11 12 24 13 25 14 27 14 28 15 29 30 31 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 4 3 5 8 16 3 1 5 3 4 9 17 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 23 24 25 26 27 28 29 30 31 3.9343 2.9988 1.5613 0.7432 1.7158 2.6389 0.911 -0.7182 2.9307 -1.627 -1.1775 -2.9949 -2.5455 -3.4541 -4.9168 1.0318 1.3678 3.4758 3.0355 2.2593 1.6681 0.3508 0.2216 -1.2791 -0.5053 4.7399 -3.693 -2.892 -5.3463 -5.1095 -5.4375 1.0055 1.5446 -1.1336 -0.2016 0.351 -1.9084 -1.8756 -0.0341 1.0289 -0.9082 0.9976 -0.7509 1.155 0.2807 0.4491 -0.1286 0.7493 -2.0868 -1.4044 -2.8823 -2.2534 -2.7357 -1.2607 -1.7151 1.716 1.4566 -1.4374 1.9673 1.1135 0.8741 -0.5137 -0.8225 1.1926 -0.2445 0.6004 -0.4 0.4368 -1.3633 0.3616 0.0871 0.958 -0.4572 0.7356 -0.6798 -0.0834 -0.3214 1.648 -1.3477 -0.2471 1.3248 0.7653 -2.0598 -0.9809 -1.9514 1.5976 -0.9152 -0.4912 1.2071 -1.3132 0.435 -1.3123 -0.2792 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 01644B5E00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 39.8012 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.426 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10608611 8 18334010553972066205 107287 299 18342465845623488030 11031198 65 18272089396153247196 11132069 177 18334573594183058665 11471102 20 18342176652500901584 11543360 7 17846204571589479885 12119455 92 18342451577958317544 12932764 1 18273494589177446819 13214271 11 18188772872098542695 13296908 3 18113909247188122915 13380535 76 18334575762919912771 13675066 3 13118271586392292365 13760787 19 17132114633227875645 14993402 34 15985106327498036009 15219456 202 18335423452109494739 15375358 24 18260546732233802525 15775835 57 18201718487343630206 16945 1 18189055467787462930 17846911 113 18113893879784666097 1813 80 16556238700667144862 18175812 5 18408044034723829742 18186145 218 18042686109540256653 19026448 5 17703789185550918665 19422 9 15338851862338703629 19786989 88 18201436956732902183 200 152 17989203720581268419 20201158 50 18408606963418685817 20279233 1 18187369826615974339 204376 136 18129657651032843576 20528008 55 18335137592276986987 20645477 56 18040436594812800493 20645477 70 18341331089774071847 21501502 16 18268998578778679889 21730867 7 18412548708261783694 22854114 111 18343014497757427016 23402539 116 18040708216738778391 23402655 69 18341045234167868757 23557571 272 18189069723200948667 23559900 14 18040999514348120378 2748010 2 18260559900287319827 296302 2 17313105288803441301 3060560 45 17917996079159803420 3286 77 18190738635353487383 449060 62 18409452491986783172 5104073 3 18334859377486559441 69090 78 18335134285358209187 7364860 26 18337107856984880842 77492 1 16271930393696323443 8030462 33 16773802454751698635 81539 233 18334580165809939478 8272917 22 17631462176625131839 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 296.95 7.24 1.71 1.05 4.07 0.37 -0.05 -1.94 -0.26 -1.39 -0.11 -0.24 0.15 0.62 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 627.221 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 169.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 5 2 4 3 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 22 1 -0.65 10 -0.15 11 -0.15 12 -0.15 13 -0.15 14 -0.14 15 0.14 16 0.1 17 0.1 2 -0.57 24 0.15 25 0.15 26 0.5 27 0.15 28 0.15 3 -0.19 4 -0.07 5 -0.1 6 0.09 7 0.09 8 -0.03 9 0.72 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 1 acceptor 1 2 acceptor 3 1 2 9 anion 3 3 6 7 hydrophobe 6 8 10 11 12 13 14 rings 15 2 0 2 0 0 0 0 1 1