54688330 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 7 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 2 3 3 3 4 4 4 5 5 5 6 6 6 8 10 10 11 11 12 12 13 13 14 14 15 16 16 16 17 17 17 7 32 9 8 9 20 6 7 9 7 8 11 10 18 19 12 13 21 14 22 15 23 16 17 15 24 25 26 27 28 29 30 31 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 2 1 1 1 1 1 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 0.4961 -1.3757 0.8391 -0.5441 1.8535 -1.9324 0.5236 1.9666 -0.409 -2.8213 3.0167 3.1909 -3.9883 4.2427 4.329 -4.5496 -4.8379 -2.3117 -1.8838 0.9564 -2.4748 3.0086 3.2673 5.1317 5.2823 -5.4494 -4.8384 -3.8773 -4.9457 -4.3969 -5.8332 1.0678 -2.4839 1.9184 1.6592 -0.3112 -0.546 -0.7772 -1.1076 0.8451 1.1772 -0.8033 -1.3161 1.4512 -0.1545 -0.7135 0.6676 0.7167 -0.2221 -0.2037 -1.807 2.6638 -1.4347 -2.3962 2.5303 -1.3272 1.1323 0.2516 1.6878 0.9377 0.7723 -0.8805 -0.6088 -2.8512 -0.4357 -0.6006 -0.1008 -0.5524 -0.0485 -0.8997 -0.3607 0.086 -0.4267 0.3032 0.104 0.3894 0.4802 0.4051 0.552 -0.6122 1.7175 -1.7474 -1.2791 -0.0021 1.1212 -0.0145 0.4944 0.5217 0.7851 -1.0292 -0.1934 -1.4399 2.1623 2.4732 1.4765 0.2581 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427A4A00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 42.1139 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11132069 177 18412820304623906927 11471102 20 18412819183705897702 11680986 33 17980201885513827127 11796584 16 16370998573181488931 12119455 92 17846494833436217023 12236239 1 17632291285796896791 12251169 10 18413110580236494443 124424 183 18040431101586311933 13140716 1 18049434035812044552 13583140 156 16589681596313001780 13675066 3 18259984894407950477 14252887 29 18408611339769061354 14790565 3 18121225547804870996 15196674 1 18411132567128472255 15209294 21 17846780723565467969 15219456 202 18335978688491524149 15309172 13 18341610438319750311 15375358 24 18334009471967108327 16945 1 18266724952563422220 17844478 74 18186513306852215140 18186145 218 18202001049189750798 19784866 170 18408326557920460949 200 152 18131338710080791629 20261772 1 18341332266278281263 20645477 70 18339912728026461583 20739085 24 18337124401019582748 21267235 1 18409451346011301850 21637258 2 15574703742210605010 22182313 1 18267013969328586276 22854114 59 18342174466383556097 23184049 59 18412828005473907903 23402539 116 18337941363770347926 23557571 272 17241320262101417629 23559900 14 17822009744726075642 26918003 58 17821723931721197649 2748010 2 18266725914557053404 350125 39 18410855439371224300 5104073 3 18269827774277085306 53655031 270 18272089391842423185 602551 16 16298392404345264163 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 333.13 9.12 1.8 0.98 4.43 0.09 0.24 -0.46 3.28 -0.78 -0.26 1.02 0.03 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 708.755 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 184.9 Conformer RMSD 7 2011.09.13 0.6 Diverse Conformer ID List 6 2011.09.13 1 12 10 11 8 7 9 13 4 3 2 5 6 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 24 1 -0.53 10 -0.29 11 -0.15 12 -0.15 13 -0.28 14 -0.15 15 -0.15 16 0.14 17 0.14 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 3 -0.55 32 0.45 4 -0.12 5 0.03 6 0.28 7 0.05 8 0.12 9 0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 6 1 1 donor 1 2 acceptor 1 3 donor 3 13 16 17 hydrophobe 6 3 4 5 7 8 9 rings 6 5 8 11 12 14 15 rings 17 0 0 0 0 0 0 0 1 15