54688355 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 8 8 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 1 1 1 1 1 1 1 1 2 3 4 4 4 5 5 5 6 6 6 6 7 7 9 9 9 11 11 11 12 12 12 13 15 15 16 16 16 17 17 17 18 18 19 19 20 10 38 8 14 8 11 12 13 14 27 7 8 21 22 10 14 10 13 15 17 25 26 16 23 24 18 19 28 31 32 33 29 30 34 20 35 20 36 37 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 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 0.7902 -1.7129 -0.3163 -3.5723 1.8317 -1.3243 0.1287 -2.1985 2.461 1.0503 -4.1959 -4.4959 2.8091 0.5147 3.4806 -4.7252 -4.5597 4.1232 4.7957 5.1159 -1.6289 -1.4867 -4.0802 -5.4438 -3.5269 -5.0908 2.1182 3.2682 -5.0081 -3.6847 -5.4103 -3.786 -5.1587 -5.2831 4.382 5.5696 6.1377 -0.1645 -2.0625 -0.12 2.4249 -0.1925 1.6876 0.061 0.1808 -0.0889 -0.5632 -0.7925 -0.1367 -0.3454 0.6898 1.5246 -1.5149 -1.8048 1.2832 0.9803 -1.2274 0.0166 0.9466 -0.7984 0.1589 0.1507 -0.5529 -0.7694 2.5864 -2.4983 1.3045 1.9399 -1.8983 -2.3022 -2.3436 1.7091 1.9537 -1.9799 0.2365 -2.1763 -1.1012 1.4804 0.1435 0.0976 0.3974 -0.8868 -0.5129 0.3464 -0.2602 -0.6322 -1.2225 1.2151 0.2642 0.0299 -0.4157 1.5495 -1.6044 0.6479 -0.0354 0.4997 -1.4539 -1.5422 2.0948 0.9797 -1.979 -1.2218 0.7752 -0.8286 -2.6026 -1.6113 2.3977 1.8135 0.7008 -0.9014 1.0563 -0.1582 0.7941 -1.2254 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2011.09.13 03427A6300000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 43.4825 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.471 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10912923 1 16487251084189408430 11471102 20 18343575244666893204 11545043 162 17821446872155574561 11578080 2 13841646990602737159 11796584 16 17458900436268444346 12011746 2 18341892974759732886 12236239 1 17132109152411873069 12616971 3 17418098732271488953 12670546 56 16702293559875922728 13140716 1 18054778740618335560 13544653 18 18411418392959957292 13583140 156 18333724732826133567 13675066 3 18334853943667159421 13862211 1 18272080574823463734 14252887 29 18272661125415596758 14341114 328 16128661855190853890 14386348 63 18260267442910233315 14573314 32 17894625924819233543 14790565 3 17690560110717691560 15375358 24 18334572430046234126 15788980 27 18408600370654468591 16945 1 18271514378227966892 17349148 13 17846782926978629527 17357779 13 18338223886729927421 17834072 14 18409445856293978869 17844677 252 17675929810828037477 17980427 23 16056879169583934105 18785283 64 18045505467544144844 200 152 17774712100452560869 20028762 73 17987800842498028111 20261772 1 18130790083421497454 20645477 70 18271235037037743006 21033648 29 18337656586238281569 21065201 7 17530958099157366737 21267235 1 18342745079587541438 21637258 2 16588295116714499162 22854114 59 18131351899550739546 23175994 123 18334012796156140901 23184049 59 18272936037418223276 23402539 116 14477240457415885881 23557571 272 17822014194665219575 23559900 14 17822570504515077898 26918003 58 18260260833129534154 2871803 45 18337948987843485942 465052 167 18409738378290688738 5104073 3 18270115700421015304 5283173 99 18117547444986071861 59755656 215 17458621233983600035 602551 16 17095525131674411106 7495541 125 17895766208539940709 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 384.02 11.09 1.83 1.29 2.11 0.19 -0.01 -2.55 -1.36 0.12 -0.07 1.57 -0.2 1.93 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 808.973 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 215 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 15 29 22 16 28 7 23 26 5 20 14 12 27 6 21 18 25 24 10 17 13 11 2 8 9 4 19 3 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 24 1 -0.53 10 0.05 11 0.3 12 0.3 13 0.12 14 0.62 15 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 27 0.37 28 0.15 3 -0.57 35 0.15 36 0.15 37 0.15 38 0.45 4 -0.66 5 -0.55 6 0.2 7 -0.12 8 0.57 9 0.03 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 5 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 6 1 1 donor 1 2 acceptor 1 3 acceptor 1 5 donor 6 5 7 9 10 13 14 rings 6 9 13 15 18 19 20 rings 20 0 0 0 0 0 0 0 1 15