11769676 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 8 8 8 7 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 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 10 10 10 11 11 11 12 14 14 15 15 15 6 13 8 25 13 5 10 13 6 7 16 8 17 9 12 9 18 14 11 19 20 12 21 22 23 15 24 26 27 28 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 5 4 7 6 16 2 1 6 1 5 8 17 1 1 8 2 9 6 18 2 1 9 7 8 14 24 15 2 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 -0.7485 2.4554 -2.8683 -1.8033 -0.4728 0.1102 0.2775 1.5415 1.5743 -2.5784 -1.819 -0.3278 -1.9232 2.6363 3.9462 -0.4295 0.0626 1.7989 -3.5586 -2.727 -2.2326 -2.0084 0.2056 2.5794 2.3922 4.7172 3.944 4.2373 -1.8039 -1.4733 -1.2513 -0.1331 -0.1211 -1.4223 0.9441 -1.0912 0.4122 1.0904 2.2734 2.0605 -1.0812 1.1065 0.4903 0.0115 -2.2162 -1.6111 0.9629 1.2728 2.4372 3.1902 2.7837 2.1882 -2.4384 0.827 -0.602 0.8167 0.5809 -1.0991 1.262 -0.4948 -1.0022 -0.5144 -0.259 -0.0763 0.1055 -0.6254 0.0152 0.1822 0.5043 0.5309 0.8902 -2.0877 -1.2682 0.8534 -0.1548 -1.6956 1.0187 -0.5536 0.7918 0.6218 -1.2 0.1901 0.8935 1.894 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B3974C00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 35.1005 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 36.391 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11680986 33 18268148665249394222 12382932 28 18410572920068257256 12423570 1 8661235086515019806 12491281 212 17631450072990891553 12824470 246 16661192775763083843 13024252 1 12613301028270849709 13140716 1 18267868267945432856 13380535 76 18340473474846094044 13764800 53 18408887312866233529 15219456 202 18343303643688120582 16945 1 18339646770687080020 17844478 74 18410301340748852994 19049666 15 18268154166965512730 20510252 161 18412260679196920552 20511035 2 18269276768200114556 20871998 184 18341326807401208956 21501502 16 18269828727543202060 22344851 341 18267298734023489578 22802520 49 18199761236577047686 2334 1 18411982438188022268 23402539 116 18268127903266780863 23419403 2 11736860334083519196 23493267 7 18260258638480627368 23559900 14 17980767035456738782 2748010 2 18411985719453216420 81228 2 18260840288779560577 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 286.1 4.51 2.2 0.99 2.81 0.38 0.03 0.53 1.09 -0.78 0.13 -0.09 -0.27 0.9 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 626.368 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 158.1 Conformer RMSD 7 2009.12.11 0.4 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 18 1 -0.43 10 0.3 11 0.14 12 -0.29 13 0.78 14 -0.29 15 0.14 2 -0.68 23 0.15 24 0.15 25 0.4 3 -0.57 4 -0.66 5 0.44 6 0.28 7 -0.14 8 0.42 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 0.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 15 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 5 1 4 5 6 13 rings 5 5 6 7 8 9 rings 6 4 5 7 10 11 12 rings 15 3 3 0 1 1 0 0 1 1