512877 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 8 8 8 8 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 24 25 25 25 26 26 27 27 27 28 28 28 29 29 30 31 31 32 32 32 13 19 14 24 19 23 15 50 21 56 22 57 24 29 16 45 46 17 47 48 20 28 54 26 64 65 31 70 71 15 16 33 15 17 34 35 18 36 18 37 38 39 21 40 21 22 41 42 23 25 43 44 26 49 51 52 53 27 55 30 58 59 60 61 62 30 31 63 32 66 67 68 69 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 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 13 1 16 15 33 2 1 14 2 15 17 34 1 1 15 4 14 13 35 2 1 16 8 13 18 36 1 1 17 9 18 14 37 2 1 19 1 3 21 40 1 1 20 10 22 21 41 2 1 21 5 19 20 42 1 1 22 6 23 20 25 2 1 24 2 7 26 49 1 1 26 11 24 27 55 1 1 31 12 32 29 66 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 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 -1.2347 1.5808 -2.2258 0.728 -2.3205 -5.4829 3.6304 -0.8185 2.1898 -5.5251 1.6177 6.2089 -0.86 1.6707 0.479 -0.818 1.7391 0.3837 -2.4631 -4.4687 -3.1875 -4.2204 -3.4391 2.2272 -3.4715 1.5368 2.2164 -5.8118 4.3091 3.7024 5.7954 6.3324 -1.5941 2.6126 0.3836 -1.7263 2.4751 0.2024 0.433 -3.1128 -4.8235 -3.3523 -4.0359 -3.1794 -0.8355 -1.6689 2.1931 1.5284 2.1423 1.5476 -2.438 -3.9903 -3.4499 -5.2641 0.4736 -2.7948 -5.9783 1.9812 1.8294 -6.7912 -5.8768 -5.0999 4.2897 1.2079 2.5924 6.271 5.9617 7.4277 6.0397 7.2208 5.9966 -0.8719 -0.5202 0.6622 -2.6384 1.2432 2.373 0.5956 -4.4742 -4.1019 0.0752 2.1761 0.5023 -2.0045 -1.688 -1.6939 -3.2511 -2.9312 -3.2001 -0.3105 1.0613 0.3191 1.9628 1.197 0.5919 3.252 1.9162 3.0555 -0.7111 1.7261 2.8719 1.5615 1.254 -2.1903 -1.6605 -0.7137 -3.2653 -2.7463 -2.4011 -4.1261 -1.0996 1.7103 -0.454 0.3926 1.8669 -5.2876 -4.5173 -4.9199 -4.3098 0.4933 -2.3727 3.0738 3.7821 3.9419 -0.5392 1.8662 1.5893 1.5706 4.0282 3.0838 -1.1845 -0.102 -1.528 3.7205 3.0857 2.2294 2.4917 0.2958 1.2078 2.0341 0.3862 0.7795 -0.2826 -0.5949 1.1911 2.2326 -1.6857 1.1791 -0.2797 0.405 0.0698 -0.3218 -1.787 1.0751 0.5049 0.2243 1.1963 -0.3993 -0.6832 -1.3619 0.173 -0.5994 -1.0253 0.6426 1.7197 0.0197 0.2671 -0.3442 0.425 -1.5087 0.1377 0.4933 0.1566 -1.2392 1.3019 0.7924 1.6774 -1.0156 -1.4755 -2.094 -1.9506 0.5744 -1.4116 -1.7796 2.1674 2.5479 -0.2086 0.965 -0.5383 0.8169 1.1122 2.6832 -0.0401 -0.5396 1.1194 0.4469 -0.0834 -2.4609 1.4163 -0.0233 1.4512 -1.3789 -2.4166 -1.659 0.8323 -1.9957 -2.0796 0.4927 -1.6222 -1.2354 -1.9513 1.0345 2.0331 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0007D36D00000003 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 72.8536 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 116.832 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 70 18412544348775474529 11513181 2 18129664075897620078 12107183 9 18336252514933152416 12422481 6 18116135676898983768 12643181 29 18412271653945787062 12788726 201 17397838250344064454 13726171 33 16702032933182450017 138480 1 17907300944482363930 14466204 15 18411976962595778792 14713325 29 18265902551814757706 14790565 3 18410577262876701524 15420108 30 18342165649185391150 15439362 3 18269843025689875006 15664445 248 17768257803583096598 15775530 1 18118151197134385010 19930381 70 18411135810499193841 21033648 144 18187643575199837727 23558518 356 17900820771331388910 23559900 14 18058458754787421056 3411729 13 18263086521978078672 350125 39 18193563482725902122 38695281 34 18342176644011070384 404807 14 15548020562758763486 474 4 18340204077523219651 484989 97 18050563242960308215 5265222 85 18264505021529276324 5385378 56 18338805511459192112 59755656 215 18410572911425471349 59755656 520 18338229465997400759 6371009 1 18340193189312015481 79837 15 18337111292731851514 9981440 41 18411702114373512211 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 592.55 12.31 5.04 1.45 3.06 4.35 -0.07 -10.95 1.26 0.75 -0.49 -0.57 0.11 -0.99 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1216.289 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 336.8 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 3 57 77 46 64 31 20 39 40 18 27 5 93 43 73 78 97 47 35 32 26 101 17 55 42 60 44 96 94 108 58 25 84 62 19 12 71 99 52 11 72 82 34 24 13 6 15 103 79 95 109 7 49 14 29 51 92 33 80 23 81 91 106 67 66 22 68 28 54 10 8 63 89 48 107 98 37 59 85 45 70 88 100 87 61 1 53 69 104 9 65 38 56 50 16 36 41 2 30 4 74 86 75 102 76 105 83 21 90 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.56 10 -0.9 11 -0.99 12 -0.99 13 0.28 14 0.28 15 0.28 16 0.27 17 0.27 19 0.56 2 -0.56 20 0.27 21 0.28 22 0.28 23 0.28 24 0.56 26 0.27 27 0.14 28 0.27 29 -0.06 3 -0.56 30 -0.29 31 0.41 4 -0.68 45 0.36 46 0.36 47 0.36 48 0.36 5 -0.68 50 0.4 54 0.36 56 0.4 57 0.4 6 -0.68 63 0.15 64 0.36 65 0.36 7 -0.36 70 0.36 71 0.36 8 -0.99 9 -0.99 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 23 1 1 acceptor 1 10 cation 1 10 donor 1 11 cation 1 11 donor 1 12 cation 1 12 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 cation 1 8 donor 1 9 cation 1 9 donor 6 13 14 15 16 17 18 rings 6 3 19 20 21 22 23 rings 6 7 24 26 27 29 30 rings 32 12 12 0 0 0 0 0 1 1