37175 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 17 17 8 7 7 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 2 3 3 4 4 4 5 5 6 6 6 7 7 8 8 9 10 10 11 11 12 13 13 13 14 14 15 15 17 18 18 19 19 9 16 6 13 7 11 12 12 17 7 8 20 21 22 9 10 14 15 23 17 24 25 18 26 27 16 28 16 29 30 19 31 32 33 1 1 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 2 1 1 1 6 3 7 8 20 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 -1.4105 -5.6149 0.7048 2.5684 4.5501 0.3054 1.1322 -1.1721 -2.0226 -1.6955 3.4257 3.2736 0.0554 -3.3966 -3.0692 -3.9199 4.6518 0.507 1.1267 0.6241 0.9907 0.8412 -1.055 3.1141 2.8192 0.2881 -1.0313 -4.0616 -3.4634 5.6022 0.3115 1.4284 1.3437 -0.3032 -0.846 1.0669 -1.1647 -1.3973 -0.1873 -1.3023 -0.3508 -0.4124 -0.4424 -0.4821 -1.6987 2.1482 -0.5656 -0.5955 -0.6571 -0.6396 3.4237 4.4063 -0.1672 -1.3111 -2.2889 -0.3839 0.0392 -2.2909 2.1387 2.113 -0.6138 -0.6625 -0.2451 3.5536 5.3113 4.3277 -2.7265 0.5899 0.4005 0.2935 -0.648 -0.1685 0.5036 -0.0123 -1.1162 1.2774 1.0943 -0.737 -0.2442 -0.9303 1.4633 0.3594 0.4918 0.3862 -0.2768 -1.2149 1.5911 0.1232 2.153 1.9886 -1.5196 -1.3158 -0.1186 -1.7901 2.474 0.8204 1.4474 0.2391 -1.3363 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0000913700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 37.7601 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 25.371 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10756046 70 17988360489805097605 12119455 92 11239994542685109011 121448 382 10809642436009575161 12236239 1 17632577158540848875 12553582 1 18340193125182801198 12707595 3 18261386767180064874 12788726 201 18045495309745692232 13911987 19 18333450967526657806 17357779 13 18340471288713164524 17980427 23 17846511292357946825 1813 80 18200888304693791996 18785283 64 18044939223134321721 200 152 18040715831747839026 21033648 29 17560505210837944707 21041028 32 18411139130160857949 21061003 4 18334295374801874091 21304303 282 17034679021993741316 23175994 123 18335424556169141433 23419403 2 18041544944892668949 23557571 272 18264776463124058822 23558518 356 17256507639890183951 23559900 14 18337106882391126499 23566358 27 18122625226196005615 23598291 2 17987790938339132167 266924 1 17484791963896702991 314173 85 18412267199009802426 3286 77 18260551168982602527 59554788 281 15338852983900538407 621550 34 18130499752754985402 621550 5 17822015306777081813 6992083 37 17775280577728042903 7364860 26 18266179624243969193 81228 2 18120373155683472528 9981440 41 13627803000034164142 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 378.92 8.7 3.15 1.56 1.34 6.45 0.95 -6.18 -1.66 -3.1 0.08 1.01 -0.37 0.32 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 777.656 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 220.9 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 13 14 48 64 57 39 35 54 55 18 29 26 51 30 20 58 15 17 9 19 8 52 59 42 3 31 16 50 49 22 37 7 34 56 62 2 40 23 65 4 38 21 61 36 12 47 45 10 44 27 41 11 63 32 25 46 60 6 33 28 43 5 24 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.18 10 -0.15 11 -0.3 12 0.04 13 0.42 14 -0.15 15 -0.15 16 0.18 17 0.08 18 -0.29 19 -0.3 2 -0.18 23 0.15 24 0.15 25 0.15 28 0.15 29 0.15 3 -0.56 30 0.15 31 0.15 32 0.15 33 0.15 4 0.05 5 -0.57 6 0.42 7 0.26 8 -0.14 9 0.18 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 5 1 19 hydrophobe 1 3 acceptor 3 4 5 12 cation 5 4 5 11 12 17 rings 6 8 9 10 14 15 16 rings 19 1 0 1 0 0 0 0 1 1