228987 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 32 33 34 35 8 6 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 1 1 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 10 11 11 11 12 13 14 14 14 15 15 3 4 5 6 9 10 16 17 18 19 20 21 22 23 24 8 12 13 11 25 26 12 27 13 28 14 15 29 30 31 32 33 34 35 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 11 8 14 15 29 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 32 33 34 35 5.5682 -3.4184 -1.9079 -3.6834 -4.1539 -4.0521 0.7871 2.2518 -1.2512 -1.2851 3.1409 0.119 0.085 3.3126 4.4874 -4.751 -3.3734 -3.1448 -3.8537 -5.2386 -3.9566 -5.1276 -3.6177 -3.95 2.4703 2.5219 -1.7498 -1.7794 2.7054 0.6528 0.5951 3.7325 2.3581 3.9932 4.4479 0.0948 -0.046 0.0455 -1.0854 -0.479 1.2861 0.2095 0.2988 -1.0855 1.2546 -0.0027 -1.0021 1.3378 -1.5017 0.6753 -1.1386 -2.0953 -0.8267 -1.4769 -0.5099 0.2199 1.1631 1.6433 2.0731 1.3066 -0.3669 -2.0376 2.1602 0.448 -1.8881 2.2868 -2.0006 -1.9779 -1.6868 1.7731 0.2161 0.2112 -0.0619 1.3218 -1.0755 0.6724 -0.5491 -0.8148 -0.4779 0.1227 0.4119 -0.7255 -0.125 0.6505 0.2231 1.5656 1.0319 2.2412 -1.4132 -0.9183 -1.897 0.8519 1.6136 -0.0842 -1.1952 -1.6462 -0.6225 0.4502 1.3129 -1.0591 0.0182 -0.2298 0.8925 1.489 0.1098 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00037E7B00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 44.8287 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.297 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 18113336431330903493 11132069 177 17917716790189583773 11401426 45 18272086093813981149 12119455 92 16343703218591640388 12251169 10 18341612637712102052 124424 183 18113897182703875749 12670546 177 9006765476134798297 13214271 11 18343866615237671861 13288520 33 16081371877650291723 13675066 3 18334013891134969582 14252887 29 18340778078522445470 14289901 80 15267341846782659159 14943859 89 10663818581168022948 15209294 21 17561094557523216769 15375462 189 18409443709226796130 16945 1 18200888352244354807 17834072 33 16950573220024579446 19026448 4 16370727058355074613 19784866 170 18342183228043006348 1986462 14 11602544230084314681 200 152 18113892775592741343 20510252 161 18059860510898800536 20645477 70 18115856439220893510 21119208 17 10303814285226106762 22485316 2 16443339871294488674 22854114 59 17418376891422631612 23402539 116 17988917868769392693 23402655 69 10375883956353602402 23463225 33 18408325466719179972 23557571 272 15195574524146597841 23559900 14 18040151812579208376 26918003 58 17822006519152434232 2748010 2 17983593913567111997 296302 2 18343865498171647785 34934 24 18271806753636508933 42 15 18260267430347013362 5104073 3 18339079294191661250 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 302.82 9.75 1.39 1.01 6.5 0.01 -0.03 0.05 -1.96 -0.32 -0.18 -0.62 0.2 -0.28 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 614.958 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 177.3 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 18 7 16 9 10 20 13 3 6 5 14 4 19 15 17 8 11 2 12 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 16 1 -0.57 10 -0.15 11 0.06 12 -0.15 13 -0.15 15 0.45 2 0.14 27 0.15 28 0.15 3 -0.14 30 0.15 31 0.15 35 0.06 7 -0.14 8 0.14 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 4 1 1 acceptor 1 14 hydrophobe 4 2 4 5 6 hydrophobe 6 3 7 9 10 12 13 rings 15 1 0 1 0 0 0 0 1 2