71294914 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 8 8 8 8 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 2 2 3 3 4 5 5 5 6 6 7 7 7 8 8 9 9 10 10 11 11 12 12 14 15 15 15 16 16 16 5 26 9 27 13 15 13 6 7 17 8 10 9 18 19 11 13 20 21 12 22 14 23 14 24 25 16 28 29 30 31 32 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 5 1 6 7 17 3 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 1.4903 0.2215 -2.015 -1.5029 0.6956 1.0989 0.8714 0.199 -0.0221 2.396 0.596 2.7932 -1.1611 1.8931 -3.3861 -4.1679 -0.3438 1.9188 0.6531 0.179 -1.0782 3.1174 -0.0963 3.8039 2.2025 1.2063 -0.3699 -3.7919 -3.4518 -3.7592 -4.095 -5.2224 -1.0066 -3.8301 0.5206 1.6378 -1.0292 0.1501 -2.3855 1.1781 -2.5612 0.2 2.256 1.2779 1.1516 2.306 0.4299 -0.2954 -0.9525 -2.5625 -3.1901 -1.7949 -2.5082 -0.5834 3.0632 1.3183 3.1455 -1.7499 -3.9033 1.4379 -0.1223 -1.2982 0.236 -0.3839 -2.3526 1.3454 0.3101 -1.6363 -1.1655 -0.3114 -0.471 -0.0308 0.7513 0.1993 0.7604 0.9906 -0.5516 1.2712 -0.0918 0.9826 -1.4984 -0.1952 -1.1867 1.5059 0.4675 -0.0155 0.9858 1.3862 1.8868 -2.9116 2.1139 -0.2306 -1.0357 1.1453 1.9372 0.7069 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 043FDFC200000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 38.648 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.447 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 104564 63 17259627469737330132 11067466 332 18261687990526944935 12326174 3 18129649799468662020 12716301 132 18047491181253722026 14178342 30 18333741234443484289 14787075 74 18265340517000665270 14817 1 10901167540626356102 15502708 68 18341887511229204785 16945 1 17846486020358868092 19049666 15 18120367662663127749 20511035 2 17983013650495239348 20645477 70 18059004000495109285 22889148 1 12762566324568872209 23419403 2 16314372414644195844 2748010 2 17697301182126391640 33824 294 18412258450530659323 568465 68 18337964475253125113 81228 2 17546695597832248304 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 305.8 4.39 3.39 1.53 4.69 3.23 -0.56 -2.19 1.57 -0.72 1.2 -0.2 0.45 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 621.507 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 178.2 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 33 14 19 85 8 57 83 74 13 70 71 20 3 15 10 72 37 16 17 59 64 66 4 38 60 82 79 81 87 73 22 84 43 41 68 69 52 5 45 54 80 63 51 62 2 34 78 88 65 27 86 7 49 67 28 39 61 55 6 11 76 35 75 42 24 36 50 30 9 47 89 23 56 77 32 40 21 26 44 48 46 18 25 31 29 53 58 12 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 20 1 -0.68 10 -0.15 11 -0.15 12 -0.15 13 0.63 14 -0.15 15 0.28 2 -0.68 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 3 -0.43 4 -0.57 5 0.42 6 -0.14 8 0.09 9 0.28 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 4 acceptor 6 6 8 10 11 12 14 rings 16 1 0 1 0 0 0 0 1 1