70692265 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 8 8 8 8 7 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 2 2 3 3 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 17 17 19 19 19 20 20 20 21 21 21 14 19 16 20 18 21 12 6 12 26 7 8 22 9 23 24 10 25 13 27 11 28 14 15 13 29 17 16 30 18 18 31 32 33 34 35 36 37 38 39 40 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 2 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 6 5 7 8 22 3 1 8 6 25 10 28 11 2 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 1.8449 2.5202 4.7104 -5.0195 -3.7293 -2.9563 -3.6714 -1.5892 -4.3022 -0.4677 0.8938 -4.4885 -4.6551 1.9935 1.0749 2.3555 3.274 3.4552 1.632 1.3451 5.7796 -2.8831 -2.9725 -4.4648 -1.5361 -3.6079 -4.4878 -0.5412 -5.1293 0.2026 4.0868 1.4986 0.7322 2.5007 0.866 0.6535 1.6615 6.7035 5.8876 5.682 2.7104 -2.6943 -0.9836 -1.8412 0.0661 1.0649 1.4962 0.5052 0.3327 1.0238 0.5134 -0.9133 -0.7918 1.3717 -0.8518 -1.3589 0.8647 -0.5006 3.5285 -3.5025 -0.0396 1.935 2.0039 2.2162 -0.3489 0.0131 0.4234 1.8956 -1.6111 -1.4941 1.5834 4.5606 3.2183 3.4869 -3.5006 -3.2274 -4.5326 -0.5963 0.4308 0.6955 0.5942 -0.2767 -0.2773 1.0717 1.0726 0.3467 -0.9361 0.089 -1.6378 0.6127 0.38 0.4659 -1.0046 0.3807 0.1585 -0.0622 0.1599 -0.0615 -0.5538 -0.2614 -0.2606 1.0108 -1.6117 -0.6992 -0.582 2.0797 -2.7038 1.2586 -1.5323 0.1918 0.174 -0.2184 -1.0942 -1.2185 0.7237 -1.0651 -0.4562 -0.4491 0.7228 -1.0668 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 0436ADA900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 79.9971 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.527 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11089746 13 13840263719238808150 11806522 49 18272089375132110872 12553582 1 18124038931592399203 12596602 18 16558742464510421931 12916754 54 18336549425674580617 13083527 12 17901370213924284426 13402501 40 18262526995689196715 13583140 156 18409442575424216543 13675066 3 11671790403113175833 13862211 1 18340764854571381138 14576447 43 18272362049504469830 14844126 61 16389585516644296098 15961568 22 16734106932399218461 18186145 218 17968089833385374849 19433438 38 18260267425893848971 200 152 18202562865161042737 20028762 73 18059571438236220030 20645477 70 18335419118582620705 21054139 6 18271514369042323518 21709351 56 18410008840607320733 221490 88 18409168835309033073 2255824 54 18412263977726548196 23402539 116 18338797819172914160 23557571 272 17603585232034755973 23559900 14 18408876356884917233 23598288 3 17489591130600393817 2838139 119 16081955727231191454 3060560 45 18411412930283659812 312423 11 18271258200223975697 314194 84 18130785642393697398 46194498 28 18040996280306390317 4921388 177 17458350724026344419 5104073 3 18342736278102183512 5281201 14 18260828232812018837 7495541 125 18259989309586884088 9709674 26 18335421279373209155 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 403.71 11.23 3.15 1.01 4.22 0.2 -0.14 2.96 -1.4 -2.21 -0.29 1.27 -0.06 0.83 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 846.325 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 227.5 Conformer RMSD 7 2012.11.26 0.8 Diverse Conformer ID List 6 2012.11.26 1 26 6 14 16 49 32 22 19 27 34 7 21 4 29 15 8 18 5 2 36 46 40 48 12 10 23 13 17 51 9 35 11 44 31 20 25 28 47 43 3 50 24 41 37 42 39 30 38 45 33 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.36 10 -0.18 11 0.03 12 0.62 13 -0.14 14 0.08 15 -0.15 16 0.08 17 -0.15 18 0.08 19 0.28 2 -0.36 20 0.28 21 0.28 25 0.15 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.15 4 -0.57 5 -0.73 6 0.44 7 0.14 8 -0.29 9 -0.29 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 5.6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 6 11 14 15 16 17 18 rings 6 5 6 7 9 12 13 rings 21 1 0 1 1 1 0 0 1 2