52098574 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 16 8 8 8 8 7 7 7 6 6 6 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 2 2 3 3 4 5 6 6 6 7 7 8 8 8 10 10 11 11 12 13 13 14 15 16 16 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 25 25 26 27 27 28 28 29 29 29 30 30 31 9 15 11 16 21 22 12 24 9 12 13 9 10 17 24 39 11 14 32 33 14 15 34 35 18 17 19 20 36 37 38 25 40 26 41 23 27 24 42 43 28 29 26 44 45 30 46 31 47 48 49 50 31 51 52 1 1 1 1 1 1 2 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 2 1 1 1 1 1 1 1 1 2 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 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 2.5944 -1.9941 -0.5913 3.0407 -3.4454 2.6915 0.4766 -2.4166 1.7599 0.0264 -1.4675 2.3033 4.0003 0.8245 4.1444 -3.2553 -3.4762 5.4198 -4.3233 -4.765 0.7738 -1.0927 1.3436 -2.4596 -5.6123 -5.833 1.5912 2.7308 0.4841 2.9786 3.5484 -1.7627 -1.8732 4.8035 0.4356 5.48 6.2859 5.5019 -1.5048 -4.1687 -5.0202 -1.1887 -0.4703 -6.4442 -6.8373 1.1895 3.1909 1.0784 -0.1264 -0.1741 3.6157 4.6286 -0.1318 -1.5846 2.9882 -4.2315 2.8504 -2.2907 -1.5287 0.9607 -1.4227 -2.6206 -2.7356 -3.4035 -1.9383 -3.5353 -0.821 -1.1889 0.071 -0.1899 -2.0671 0.4527 2.9444 2.8991 2.4151 2.2512 -1.6855 -0.4256 3.4369 2.3781 1.8832 3.3999 2.8704 -3.6186 -2.8513 -2.5505 -4.3817 -0.1402 -0.7579 0.8265 0.618 -3.0485 1.4079 3.9023 2.2725 -2.3685 -0.1295 3.8819 1.9679 1.5114 1.0507 2.6699 3.7874 2.8411 -1.626 0.7528 0.3663 1.0238 -1.3292 -0.2277 -0.6897 -0.369 -0.7768 0.0248 0.1208 0.4987 -0.4746 0.6063 -1.2011 0.3791 -0.177 -1.6289 0.5627 -0.5497 0.5217 -0.9512 1.6795 -0.9105 0.1901 -0.366 -0.4956 1.8201 2.7786 -0.3551 0.8027 0.7001 -0.8938 -0.0891 1.1608 -2.721 -1.273 -1.2303 -0.073 1.0027 -0.9853 -1.3807 -1.6038 0.3349 -0.6552 -1.401 2.7152 3.62 2.4127 3.1617 -1.1448 0.9116 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.04.04 031AF60E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 94.7356 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.76 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 12156800 1 16012656618434961372 12422481 6 18053635205491659624 13402501 40 18339927129072786796 14931854 50 18337399240339978094 14932702 115 18053377695963123712 15968369 26 17975098034190211316 17093844 170 18195810888951866112 20642791 35 18410571778429843527 20764821 26 18265327489973829852 20775438 99 17833501892490113671 23559900 14 18334574659720076949 238918 7 18055052510012475024 3298306 158 17984139537374469731 469060 322 17681595564049080360 508706 21 17834962240524452767 5265222 85 17690003757227472988 532947 4 18339076124880400799 5776283 40 18119263989481061348 6823239 73 18410567383934917233 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 603.39 10.2 5.9 1.61 9.7 0.45 0.64 2.23 -2.61 -4.31 1.2 -1.31 -0.95 1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1297.392 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 333.9 Conformer RMSD 7 2011.04.04 1.4 Diverse Conformer ID List 6 2012.02.08 1 61 20 5 89 82 40 47 101 66 4 86 105 27 112 22 92 62 6 51 56 107 95 57 93 50 96 45 100 85 59 98 99 74 23 14 9 84 108 111 32 43 3 64 88 83 79 2 52 10 91 104 102 30 48 103 87 11 13 72 106 114 38 44 81 70 36 60 34 16 90 67 7 113 53 109 68 37 39 54 26 35 18 73 65 80 25 58 8 28 71 12 31 115 46 63 41 24 19 78 77 49 97 21 42 110 55 15 29 69 94 76 33 17 75 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 42 1 -0.24 10 0.03 11 0.42 12 0.62 13 -0.04 14 -0.14 15 -0.04 16 0.08 17 0.12 18 0.14 19 -0.15 2 -0.36 20 -0.15 21 0.08 22 0.34 23 -0.14 24 0.57 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.14 3 -0.36 30 -0.15 31 -0.15 34 0.15 35 0.15 39 0.37 4 -0.57 40 0.15 41 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.57 51 0.15 52 0.15 6 -0.23 7 -0.62 8 -0.55 9 0.65 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 6 9 13 15 rings 6 16 17 19 20 25 26 rings 6 21 23 27 28 30 31 rings 6 6 7 9 10 12 14 rings 31 0 0 0 0 0 0 0 1 3