68514500 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 43 44 45 46 47 48 49 8 7 7 7 7 7 6 6 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 1 1 2 2 2 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 20 20 20 21 22 22 23 23 24 24 25 25 25 26 24 49 3 7 11 13 14 19 19 20 39 19 21 8 12 9 27 28 10 29 30 11 31 32 33 34 13 14 15 16 17 18 21 35 22 36 23 37 24 25 38 40 26 41 26 42 43 44 45 46 47 48 1 1 1 1 1 2 2 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 20 5 25 24 38 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 43 44 45 46 47 48 49 4.5553 -3.211 -2.649 1.039 3.3133 2.0675 -2.4091 -2.8641 -4.0515 -5.1075 -4.5216 -1.2439 -1.4492 -0.1243 -0.5278 -0.2684 -0.0865 -0.0776 2.079 3.4784 0.8725 0.805 0.8139 4.7192 3.5933 1.2551 -2.0468 -3.1616 -3.7035 -4.4927 -5.4787 -5.9653 -4.397 -5.178 -1.2038 -0.4228 -0.4141 2.6182 4.1071 0.8575 1.15 1.1638 4.8665 5.6192 4.4449 2.6978 3.7352 1.9496 5.3591 -2.6618 0.09 1.3108 -0.8379 -1.4068 -2.1272 -0.8884 -2.3007 -2.5874 -1.484 -0.1272 -0.2522 1.096 -0.9087 2.1915 -1.5616 2.9097 2.5334 -1.4599 -0.7352 -2.1586 3.9698 3.5937 -1.2707 0.7616 4.3119 -2.9901 -2.4949 -2.6565 -3.557 -1.439 -1.716 -0.0629 0.685 -1.6074 2.6553 1.9904 -0.9347 -1.832 -2.6932 4.5281 3.8606 -0.7631 -1.1368 0.9891 1.1658 1.3053 5.1371 -2.9658 -2.1103 -0.6173 -0.6345 0.1979 0.1017 1.955 -0.0935 0.0184 -0.9065 -0.8011 -1.1945 0.269 -0.0867 0.8776 0.0817 2.0849 -1.0296 1.3568 0.7854 -1.1491 2.5808 -0.8657 1.5208 -1.8595 -0.8911 0.4095 -0.2216 1.0561 -1.9451 -0.65 0.2307 -1.4417 -2.2813 -0.8653 2.6288 -2.032 2.2369 -1.8012 0.567 3.5246 -1.7311 2.5137 -2.8185 -1.2489 -0.2396 -0.41 -1.8313 0.537 -2.5652 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 041572C400000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 59.867 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 50.851 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10369192 42 16986277691536778706 11524674 6 17480005837279952576 11578080 2 17099698805062651669 12156800 1 14712492987956173204 12166972 35 17386550389733868610 12293681 160 18114186315385924186 12553582 1 18338508652194638947 12788726 201 18047751503400215067 13009979 54 17682657554943312186 13149001 5 18116724103902332290 133893 2 18265621064158548977 13402501 40 18120087536364267704 13965767 371 15379620272033718888 14790565 3 17835235645822850549 14910302 57 17772471175538650558 14955137 171 18196961940508304889 15475509 8 18129947754962705941 15664445 248 18341607131274300394 17909252 39 17908995644341935791 1813 80 18201995538794410055 20028762 73 16465023684084031771 20567600 347 17545867691435916703 20600515 1 18057298653227442737 20642791 105 17034125946059194617 20642791 239 18187368696934502661 20642791 35 18409160026700646845 20691752 17 17532916415450423797 20775438 99 17764575917078107127 20905425 154 18265593485751619272 2132832 1 17534598453392635482 23366157 5 17897138403947707441 23419403 2 17684119106681136291 23557571 272 18129365026315647578 23559900 14 18130215065058230919 238 59 17906462369598415052 238918 7 17328302961707880138 3298306 158 17833552679835153916 352729 6 17255096971310189405 5085150 59 17763178438616698892 57527295 17 17912951631560286101 57527585 103 17680747905725960642 6138700 20 18190725622209528072 621550 5 17417810591537410970 70251023 43 18270128911556164406 7364860 26 18195509610159931025 84936 31 17343763044440367760 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 504.29 7.83 4.97 1.98 3.72 5.26 -0.67 -6.89 6.22 -3.72 -0.54 -1.56 -1.25 0.96 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1096.459 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 274 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 31 52 69 40 15 61 62 9 23 46 6 59 72 21 3 44 65 16 10 56 38 54 49 71 37 42 33 63 50 25 75 53 30 32 36 35 64 12 13 20 41 76 58 2 78 43 14 24 22 26 55 73 5 17 48 29 28 4 18 7 34 66 11 57 51 19 68 45 77 47 70 8 27 39 74 67 79 60 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.68 11 0.26 12 -0.05 13 0.23 14 0.36 15 0.05 16 -0.15 17 -0.15 18 -0.15 19 0.72 2 0.31 20 0.37 21 0.16 22 -0.15 23 -0.15 24 0.28 26 -0.15 3 -0.71 35 0.15 36 0.15 37 0.15 39 0.4 4 -0.62 40 0.15 41 0.15 42 0.15 48 0.15 49 0.4 5 -0.87 6 -0.62 7 -0.33 8 0.18 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 10 1 1 acceptor 1 1 donor 1 3 acceptor 1 4 acceptor 1 5 donor 4 4 5 6 19 cation 5 2 3 7 12 13 rings 6 15 17 18 22 23 26 rings 6 2 7 8 9 10 11 rings 6 4 6 14 16 19 21 rings 26 1 1 0 0 0 0 0 1 12