68405807 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 17 8 7 7 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 2 3 3 3 4 4 4 5 5 5 6 6 7 8 10 10 11 11 12 12 13 14 15 15 16 16 17 17 18 18 19 13 9 7 9 20 8 26 27 6 7 10 8 9 12 11 13 21 15 16 14 22 14 23 17 24 18 25 19 28 19 29 30 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 1 2 1 1 1 1 1 2 1 2 1 1 1 1 6 5 9 8 4 11 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 5.0146 -1.3492 1.0034 -0.4183 1.6137 0.1576 2.0766 -0.737 -0.222 2.5015 -2.1826 3.422 3.8694 4.3251 -2.8626 -2.8628 -4.2231 -4.2232 -4.9033 1.1162 2.2109 3.7714 5.3913 -2.3462 -2.3465 -1.1734 0.5067 -4.7527 -4.7529 -5.9625 -2.0945 1.9616 2.1765 -2.2742 -0.0406 0.0498 1.2785 -0.9402 1.5024 -1.0998 -0.6129 1.5901 -0.8068 0.5252 -0.461 -0.4566 -0.1527 -0.1484 0.0036 3.1834 -2.138 2.6162 0.7403 -0.5797 -0.572 -2.9505 -2.613 -0.0341 -0.0265 0.2438 0.0036 -0.0012 -0.0027 -0.0099 0.0012 0.0009 -0.0013 0.0025 -0.0014 0.0028 0.0019 -0.0023 0.0018 -0.0008 -1.2065 1.2094 -1.2072 1.2088 0.0004 -0.0043 0.0229 -0.0042 -0.0015 -2.1559 2.1594 -0.0039 -0.1996 -2.148 2.1491 0 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 0413CA2F00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 73.5438 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 35.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10062212 137 17846212302209028327 10967382 1 18410856590200393828 11471102 20 18409727387215852276 12236239 1 17846498141194069799 12553582 1 18412547626214913700 12670546 56 17632574959127041032 12760667 363 18266457616587986066 13134695 92 18343579676667493260 13140716 1 18266457796828523450 13675066 3 18040718120685384681 13760787 5 18411419522493963212 13862211 1 18411132502973546718 14115302 16 17822019730635698398 14178342 30 17837196440041895274 14289901 80 15123518046235716396 15099037 51 18408882927741632039 15196674 1 18410573963792945029 15309172 13 18411422838562383803 15653759 3 17167860902612861513 15848702 151 17846224306315592575 16752209 62 18337100164502884992 16945 1 18338797947942889604 17349148 13 17846500352527428839 1813 80 18270132235670649148 18186145 218 17748821929827492275 200 152 18202278100176099053 20281475 54 18343580776173333166 20645477 70 18408881837099578654 21033648 29 18041544923702720717 21267235 1 18410582747512794254 21279426 13 18190738639827666421 22182313 1 18189314845595779620 23175994 123 18186242831513687229 23184049 59 18412832399283493415 23402539 116 18273208681947441775 23493267 7 17240755164859649785 23557571 272 14117252671449620979 23559900 14 18410571821337273066 26918003 58 18113335331882319736 2748010 2 18337383834392818668 2871803 45 18259983743525487818 3286 77 17060043865723618498 335352 9 18410856529638530335 34797466 226 16081383958992706655 34934 24 18268422602806361764 5104073 3 18340768246867669018 573450 72 17060338522224057095 633830 44 17676199204119474175 69090 78 18343299296812146806 9971528 1 18272083903443898592 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 377.05 9.86 1.99 0.92 0.02 0.2 0 -2.66 0.01 1.98 0 -1.12 -0.11 -0.01 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 833.15 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 203.8 Conformer RMSD 7 2012.05.21 0.6 Diverse Conformer ID List 6 2012.05.21 1 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 30 1 -0.18 10 -0.15 11 0.03 12 -0.15 13 0.18 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.37 21 0.15 22 0.15 23 0.15 24 0.15 25 0.15 26 0.4 27 0.4 28 0.15 29 0.15 3 -0.55 30 0.15 4 -0.9 5 0.03 6 -0.01 7 0.12 8 0.07 9 0.62 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 1.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 2 acceptor 1 3 donor 1 4 cation 1 4 donor 5 3 5 6 7 9 rings 6 11 15 16 17 18 19 rings 6 5 7 10 12 13 14 rings 19 0 0 0 1 0 1 0 1 5