5362518 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 36 37 38 39 40 41 42 8 8 7 6 6 6 6 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 1 1 2 2 3 3 3 4 4 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 11 11 12 12 13 14 14 15 16 17 17 17 18 18 19 20 20 20 21 7 15 19 42 6 12 17 5 7 8 9 6 10 22 11 23 14 24 12 25 26 13 15 16 27 28 13 29 30 31 32 18 16 20 19 33 34 35 36 21 37 21 38 39 40 41 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 1 4 5 7 8 9 1 1 5 4 10 6 22 2 1 6 3 5 11 23 1 1 7 1 14 4 24 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 -1.8565 -3.8972 3.1037 0.4822 1.4807 2.3197 -0.6493 1.2567 -0.3621 0.8095 1.4349 2.2841 0.0463 -0.9537 -1.663 -0.2919 4.2428 -0.906 -2.6159 -2.0423 -2.2226 2.1411 3.0298 -0.4094 1.7798 0.5721 1.5763 0.3995 1.3276 1.9466 1.7583 2.9225 -0.5643 4.8655 3.9493 4.8877 -0.6485 -2.1771 -2.998 -1.8029 -2.9495 -3.9703 0.7569 -1.2559 -0.7955 0.5385 0.9186 -0.361 1.5436 0.1178 -0.585 1.5301 -1.5593 -0.9926 -1.6094 2.5157 -0.4304 2.4934 0.0818 -2.5768 -1.3786 3.5172 -2.4689 1.7038 -0.1429 2.1289 0.9937 -0.2263 2.0608 0.7664 -1.4586 -2.5139 -1.9506 -1.1243 3.1979 0.1943 1.0784 -0.3608 -3.4079 4.2101 3.0106 4.1126 -3.2333 -0.436 -1.1787 -0.6455 -0.3586 -0.5741 0.5194 0.8266 -0.875 -1.8411 -0.0882 1.7623 1.332 -1.5635 0.7466 0.2526 -0.5163 1.4238 -0.6265 1.0663 -0.2209 -0.0102 0.5691 0.1259 1.6355 -1.7719 -2.2468 -2.6272 2.3403 2.4315 2.4201 1.1562 -1.4686 -2.4467 2.206 0.2679 -0.9701 -1.3943 1.7172 0.8271 -0.1781 -0.8972 0.8348 -1.1645 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0051D35600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 66.6503 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 42.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 18336831892387602163 10863032 1 18196085552262783094 10948715 1 17902806162634212504 11315181 36 18113628902636974942 12423570 1 16812343451103600904 12788726 201 18410578361728400578 13027679 85 18265336281750765953 13140716 1 18189332553276286859 13681431 1 17840049637913234253 141345 1 17401809265547513968 144361 1 17168694233246867986 14787075 74 17974845374602165916 14817 1 14239413240411669409 16752209 62 18335419007050432559 16945 1 18186790396630458042 20510252 161 18410293583927120494 20645476 183 17977951180985802644 20691752 17 17243278694401152875 2334 1 17756142645849605011 23419403 2 18057584628987461865 23493267 7 18128253377126123436 23557571 272 18343311349070342566 23559900 14 18261392317221784092 2748010 2 17465935373793187683 404807 78 18116168688561595993 427121 178 17268103180164879721 484985 159 15761948145822845838 576247 118 18127712584529154598 5845 1 11726134177020915884 7364860 26 17617948375112617203 81228 2 18269016231072991912 84936 31 17342102850628282538 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 415.45 4.42 3.28 1.54 1.74 1.59 0 -1.43 -1.33 -2.87 1.12 0.55 0.12 0.19 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 939.642 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215.5 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 23 1 -0.36 10 0.14 11 0.14 12 0.27 13 -0.14 14 -0.28 15 0.08 16 -0.29 17 0.27 18 -0.15 19 0.08 2 -0.53 20 0.14 21 -0.15 3 -0.81 33 0.15 37 0.15 4 0.14 41 0.15 42 0.45 6 0.27 7 0.42 9 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 donor 1 3 cation 5 1 4 7 9 15 rings 6 3 4 5 6 8 12 rings 6 4 5 6 9 11 13 rings 6 4 5 7 10 14 16 rings 6 9 13 15 18 19 21 rings 21 4 4 0 0 0 0 0 1 3