67014980 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 9 9 8 7 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 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 2 3 3 4 4 4 5 5 6 6 7 7 7 8 8 9 10 10 10 10 11 11 11 12 12 13 13 15 15 16 16 17 17 18 18 19 21 21 22 23 24 24 25 25 25 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 34 36 36 37 37 35 38 30 64 13 14 46 14 15 14 22 9 23 25 19 20 20 11 12 13 39 12 40 41 42 43 44 45 16 21 17 19 18 24 20 23 26 22 47 48 49 28 29 27 50 51 31 32 30 52 53 33 54 34 55 56 57 36 58 37 59 35 60 35 61 38 62 38 63 1 1 1 1 1 1 1 1 2 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 2 1 1 1 2 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 2 1 2 1 1 1 2 1 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 53 54 55 56 57 58 59 60 61 62 63 64 0.4378 -3.2592 7.8508 -4.3336 -2.0941 -3.5314 4.1823 1.5888 3.7052 -5.4998 -5.8933 -5.4859 -4.2035 -3.2673 -1.0967 0.1742 1.0948 2.2316 0.4565 2.4992 -1.2378 -2.4899 3.3357 0.9237 5.4916 -0.5103 6.6086 0.3487 1.3346 6.811 -1.4658 -0.4833 0.1847 1.1707 0.5958 -2.3946 -1.4121 -2.3677 -6.2802 -5.2127 -6.9417 -6.2608 -4.5326 -3.4145 -3.9094 -5.215 -0.4285 -2.6964 3.6003 5.6989 5.4343 7.548 6.4193 0.0219 1.7849 5.9051 7.0979 -1.5006 0.2556 -0.2635 1.4904 -3.139 -1.3916 7.9621 -5.979 5.8044 1.1798 -0.9157 -0.2602 -0.5027 0.0306 2.1885 1.2921 -1.398 -2.846 -2.1675 -0.9997 -0.54 0.0914 0.395 -0.6392 -0.1474 1.7203 1.1949 0.1673 -0.1439 -0.8752 -2.0197 -0.2557 2.7842 0.5898 -2.9185 -2.4585 0.3328 3.0651 3.5237 -4.256 -3.7961 -4.6947 4.0851 4.5438 4.8245 -0.659 -3.5754 -3.0841 -1.9503 -2.4421 -1.7163 -0.0263 -1.1301 0.4504 -0.1123 -1.9194 -1.322 -0.0724 0.3786 1.6588 -2.5927 -1.7711 0.5568 -0.7081 2.4973 3.318 -4.9559 -4.138 4.3037 5.1197 0.9934 -1.5371 -0.7101 -0.5865 0.1418 -0.1047 -2.0238 1.4522 0.7287 1.5032 2.1889 2.2022 3.4771 1.5629 -0.7037 -0.9426 -0.2986 -0.0988 0.5245 0.1124 0.9324 -2.3132 -2.8028 0.8733 -0.4708 1.9897 -0.101 1.3742 0.4276 -1.7295 -0.1146 0.8757 -1.2834 0.0676 -2.0897 -1.1912 0.6699 -1.4893 -0.5127 2.0531 1.7805 2.0702 4.2021 3.9116 1.8239 1.9736 -0.3103 -2.9748 -3.8673 0.7713 1.845 3.0688 1.9007 1.5352 1.4124 -2.4419 -0.6858 -0.2943 1.8025 -2.0542 0.7666 -3.0696 1.4297 -2.4098 -1.5343 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 03FE914400000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 114.6021 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 61.049 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10190108 129 18125754281332151995 11578080 2 17984989193511997024 12608794 3 18059000817444165584 13636023 20 16619759883874281037 13911987 19 18264464304784902558 13965767 371 17273999985873722123 140371 6 18261387798552841781 14790565 3 18269260301997387688 15219462 58 18195254317314764159 15775530 1 17980761532537190179 15815584 197 18411986858274223439 19319366 153 16676976991467929503 20739085 24 18267319792512171737 21796203 349 17972622119056948787 2747138 104 18334856164898838968 283562 15 18127100083569941356 3380486 145 17758646203671784608 563151 248 17131843100367829758 57527358 35 16298098804897501030 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 731.72 11.86 7.27 2.56 13.62 2.17 0.27 -1.82 10.2 -6.14 -3.21 -2.78 -1.77 3.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1621.758 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 395.1 Conformer RMSD 7 2012.05.21 1 Diverse Conformer ID List 6 2012.05.21 2 17 6 22 21 26 20 25 19 18 14 16 13 15 11 10 8 9 5 24 12 7 23 1 4 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 50 1 -0.19 10 -0.19 11 -0.2 12 -0.2 13 0.46 14 0.72 15 0.31 19 0.31 2 -0.19 20 0.54 21 -0.15 22 0.16 23 -0.3 25 0.26 28 -0.15 29 -0.15 3 -0.68 30 0.28 31 -0.15 32 -0.15 33 -0.15 34 -0.15 35 0.19 36 -0.15 37 -0.15 38 0.19 39 0.1 4 -0.87 40 0.1 41 0.1 42 0.1 43 0.1 46 0.4 47 0.15 48 0.15 49 0.15 5 -0.62 54 0.15 55 0.15 58 0.15 59 0.15 6 -0.62 60 0.15 61 0.15 62 0.15 63 0.15 64 0.4 7 0.31 8 -0.57 9 -0.71 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 9.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 12 1 3 acceptor 1 3 donor 1 4 donor 1 5 acceptor 1 8 acceptor 3 8 9 20 cation 4 4 5 6 14 cation 5 7 9 18 20 23 rings 6 24 28 29 33 34 35 rings 6 26 31 32 36 37 38 rings 6 5 6 14 15 21 22 rings 6 8 16 17 18 19 20 rings 38 0 0 0 0 0 0 0 1 3