64832 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 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 1 2 2 2 2 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 11 12 12 12 13 13 13 14 14 3 4 5 6 7 8 15 16 17 18 19 20 21 22 23 10 24 11 25 10 11 12 26 27 13 28 29 14 30 31 32 2 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 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 32 5.4035 -3.1679 -1.6401 -3.542 -3.8267 -3.7886 -0.9936 -0.9925 1.0859 0.3924 0.3934 2.5677 3.3029 4.8055 -4.625 -3.2456 -3.0597 -3.5364 -4.92 -3.5509 -4.8773 -3.4088 -3.6093 -1.5117 -1.4784 0.9208 0.9234 2.8756 2.8747 3.0372 3.0258 5.3649 0.0193 0.0038 0.0034 -0.7248 -0.7235 1.4174 -1.2047 1.2112 0.0027 -1.2051 1.2108 0.0022 -0.0006 -0.012 -0.7007 -1.7794 -0.2544 -1.7782 -0.699 -0.2524 1.3579 1.9901 1.9913 -2.1558 2.1767 -2.1529 2.1581 0.8744 -0.8683 0.8857 -0.8841 -0.0439 -0.4022 0.1219 -0.0518 1.4308 -1.0702 0.1932 -0.1271 -0.1232 -0.361 -0.2843 -0.2804 -0.5286 0.8151 0.6679 1.5999 1.4218 2.296 -1.1291 -0.9918 -2.0212 0.3165 1.0476 -0.7236 -0.0692 -0.0659 -0.3438 -0.3368 -1.1205 -1.1237 1.4025 1.4016 1.6188 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000FD4000000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 40.3183 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 15.223 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10465860 250 17822007618458580432 10680689 15 18273497879212059863 11132069 177 18273497861963677549 11401426 45 18413383229102897773 12119455 92 16917064447705910628 12236239 1 17676491649138822276 12251169 10 18411136961233417864 124424 183 17821443577968321447 13214271 11 18410575072268742127 13675066 3 18408042914027502730 13760787 19 16732979825505584315 13760787 5 18260269689104328421 14943859 89 12967126121026400580 15209294 21 17845945030477980761 16945 1 18411709811181454119 17834072 33 16153717552435466254 18186145 218 16988572285576444446 19026448 4 15985111807501603589 19026448 5 16298397871822761711 19784866 170 18337114462269652256 200 152 18272641368845337511 20645477 56 17917433082294252217 21029758 27 18113904883258906524 23402539 116 18201430372389775468 23557571 272 16845576426582351961 23559900 14 18272658901039197918 265663 24 15123508112329756222 26918003 58 17385719201565661256 2748010 2 18123197805307576303 34934 24 18338793391362240829 42 15 18113335285070306426 69090 78 17846774126738554342 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 282.24 9.29 1.26 0.98 9.05 0.16 0.17 0.07 1.18 -0.93 -0.04 -0.44 -0.16 -0.03 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 573.757 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 165.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 12 7 8 11 10 4 5 2 3 6 9 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 16 1 -0.57 10 -0.15 11 -0.15 12 0.14 13 0.06 14 0.45 2 0.14 24 0.15 25 0.15 26 0.15 27 0.15 3 -0.14 32 0.06 7 -0.15 8 -0.15 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 3 1 1 acceptor 4 2 4 5 6 hydrophobe 6 3 7 8 9 10 11 rings 14 0 0 0 0 0 0 0 1 2