71883531 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 9 9 9 8 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 2 3 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 17 18 18 19 20 21 21 22 23 23 24 25 25 26 26 27 28 28 28 12 13 9 10 11 15 20 41 20 24 22 24 12 29 30 13 31 32 14 16 33 34 35 36 15 17 37 38 18 39 19 40 19 42 43 21 22 23 25 26 44 28 27 45 27 46 47 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 2 2 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 -3.1249 -3.7479 -4.9524 1.5212 2.63 0.3837 -1.6224 -3.5754 2.5719 2.584 3.3051 1.4159 1.4269 2.6345 1.1695 4.6648 3.3235 5.354 4.6834 -0.971 -1.55 -2.8952 -0.8488 -2.9021 -3.5092 -1.487 -2.8186 -3.6633 2.4346 3.5158 2.4656 3.5314 0.4473 1.4391 1.4587 0.459 0.9661 0.8959 5.2053 2.8152 0.6883 6.413 5.22 0.1944 -4.5507 -0.9482 -3.3241 2.7267 3.2451 1.8817 -1.6417 -0.3401 0.3701 1.2583 -0.1317 -1.8051 0.3326 0.2959 -2.2448 -0.2209 1.1713 1.4595 0.0458 1.7966 0.6712 1.5466 0.182 -1.0757 -1.1864 -2.1852 1.0332 -2.4296 -3.4157 -3.5378 2.198 -2.224 -2.188 1.4164 0.1491 -1.9858 -3.331 0.1919 0.0499 1.6697 2.3756 -0.6286 2.4797 -0.1034 0.4776 2.0333 -2.1276 -2.5517 -4.2758 -4.495 1.6959 -0.3158 0.875 3.267 1.0364 -1.1677 -0.3172 -0.0707 1.0863 2.3419 -0.0106 1.9778 3.1657 -0.8647 -0.6873 -0.1955 -1.9037 -1.2346 -2.0887 -0.7965 -0.9415 -0.5533 -1.4448 0.0212 -0.6838 -1.5644 -1.1835 0.5573 0.0826 1.4928 2.2305 2.8637 1.5347 2.1105 4.179 2.7264 0.3695 -1.226 0.4637 -2.5792 -2.0117 -1.3779 -2.8979 -1.7418 -0.3925 -1.9501 -1.273 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0448DB0B00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 95.1814 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.844 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 17702128952910178619 10369192 42 15430621514389083622 12160290 23 18129075940783333317 12553582 1 18052810640179379183 12788726 201 18338510962861073123 133893 2 16806700980878852562 13583140 156 17458065941666645549 13782708 43 16701465717836224631 13911987 19 15195017093416770996 14251757 17 17417817274791080682 15842332 3 18188192256675932506 16752209 62 18272077336243835023 17138139 8 17320690999976274758 17921350 177 17463961368036885028 19319366 153 18113623356705541880 20511986 3 18114731711576262141 20554085 129 17773872000781524577 21033648 29 16702295758825292680 21756936 100 17824003292883827820 23175994 123 15841008761620105310 23559900 14 17915737789413299853 23598291 2 18187357727355413558 238 59 16372385152018003974 238918 7 16099902707011669196 621550 5 16913708901057754894 633830 44 17749119906633082940 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 528.61 9.43 3.6 2.6 3.17 0.45 -2.29 -3.71 2.84 -5.28 0.32 2.38 0.84 -3.8 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1155.33 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 286.9 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 10 26 17 33 30 29 39 34 28 37 19 23 21 7 32 22 18 36 4 15 11 20 35 6 14 9 27 25 3 12 13 24 16 2 8 31 5 38 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.34 10 0.37 11 0.1 12 0.28 13 0.28 14 -0.14 15 0.51 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.34 20 0.41 22 0.31 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 -0.15 28 1.16 3 -0.34 39 0.15 4 -0.56 40 0.15 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.84 6 -0.87 7 -0.62 8 -0.62 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 4 acceptor 1 5 cation 1 6 donor 3 6 7 20 cation 3 7 8 24 cation 6 11 14 16 17 18 19 rings 6 21 22 23 25 26 27 rings 6 4 5 9 10 12 13 rings 6 7 8 20 21 22 24 rings 28 0 0 0 0 0 0 0 1 3