439193 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 8 8 8 8 8 8 8 8 8 8 8 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 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 12 13 13 14 14 14 15 15 16 17 17 18 18 19 19 20 20 21 21 22 23 23 16 19 12 22 16 21 13 38 14 39 15 40 17 41 18 42 20 43 22 44 23 45 13 21 24 18 25 15 16 26 17 27 28 19 29 20 30 23 31 22 32 33 34 35 36 37 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 2 13 21 24 1 1 13 4 18 12 25 2 1 14 5 16 15 26 2 1 15 6 17 14 27 2 1 16 1 14 3 28 2 1 17 7 15 19 29 1 1 18 8 13 20 30 1 1 19 1 17 23 31 1 1 20 9 22 18 32 2 1 22 2 10 20 35 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 -2.436 2.3997 -0.3502 1.1252 -1.6395 -3.685 -3.5894 3.0405 5.2821 4.3829 -2.6364 1.7336 1.7173 -2.4276 -2.7835 -1.6825 -3.4735 3.1361 -2.6796 3.8982 0.3227 3.7713 -3.4266 2.2492 1.1151 -3.3543 -1.8966 -1.6037 -4.4892 3.683 -1.7172 3.5399 -0.2018 0.3801 4.3046 -4.3777 -3.6161 1.6534 -1.426 -4.4814 -4.0919 2.5402 5.6172 4.182 -3.1308 -0.2369 0.8459 0.699 -2.3128 3.0765 2.0933 -0.7631 -1.4614 -0.0321 2.0257 -2.9581 -0.4179 -1.0174 1.9186 1.2503 0.9622 -0.0936 -1.1295 -0.9538 0.1863 -0.1876 0.7364 -2.2301 -1.0885 -0.4081 2.2513 1.1324 1.4519 0.074 -1.9516 -1.2489 0.9133 -1.1447 0.2734 0.1165 -1.9945 -2.8565 -2.8634 3.4782 2.2203 -0.1816 -2.2928 -0.6807 2.4816 -3.7635 -1.388 -1.0877 -0.7602 0.2583 -0.0119 1.7838 2.0734 2.2489 0.9788 -0.7431 -1.4716 -1.1036 0.3045 -0.2638 1.0628 -1.1963 0.82 0.8628 -0.1724 0.7058 -1.6357 -0.7147 -0.55 -1.804 0.9892 -0.7487 1.6962 -2.1751 0.4397 0.3847 0.2654 1.4445 -1.7211 -2.6291 -1.4447 -1.039 0.3269 -0.3446 -0.8714 1.2406 2.6693 2.3153 0.3364 0.0911 -1.7004 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0006B39900000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 61.6806 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 106.711 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10165383 225 16414658045279243671 10366900 7 17560791160959710375 11265709 11 17985264321276117983 11552529 35 18130495418289335302 12346177 29 12540688223820968045 12363563 72 14201408182921457788 12633257 1 18338514123471206504 12670545 47 17703785929533282625 13032168 30 18191868035822459575 13224815 77 18187085057193599782 13583140 156 17488438859325172418 13693222 15 17603587421724258868 13764800 53 17203611445680250149 14081887 123 18273493485544925155 14289901 80 18409160004961741554 14341114 328 18411144657836314032 14787075 74 17903637724247972340 15375462 189 18188779464815378351 17349148 13 17458339779980195098 18186145 218 14692572139331343708 18981168 100 16056588846441239147 19050596 39 18187651284244250912 19433438 48 18335419075516701631 19862831 5 11311768445469153631 200 152 18040988592161780495 20442098 301 18335987467141004503 20681651 13 18335126605587139471 23503958 25 16917067780342114936 23557571 272 17775564243011454203 23559900 14 17986408697308822334 23598288 3 18187933828831251613 27216 239 17060334119972171497 392239 28 18266168629623602928 5262128 65 8501785117262313891 5281201 14 13254792460577203756 7097593 13 18190736423751135298 9882013 296 18334012817519746118 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 408.77 9.04 2.63 1.76 6.35 0.04 0.49 0.66 3 -2.16 -0.17 -0.4 -0.26 -1.87 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 835.875 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 231.3 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 32 23 36 14 20 59 8 46 64 57 42 41 26 5 56 68 18 72 7 11 33 28 54 12 55 69 22 44 2 60 49 45 71 40 4 61 63 35 30 19 39 27 31 65 50 58 6 17 47 25 9 38 24 53 67 52 3 34 10 13 70 62 16 37 21 15 48 66 43 29 51 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 31 1 -0.56 10 -0.68 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.28 19 0.28 2 -0.56 20 0.28 21 0.28 22 0.56 23 0.28 3 -0.56 38 0.4 39 0.4 4 -0.68 40 0.4 41 0.4 42 0.4 43 0.4 44 0.4 45 0.4 5 -0.68 6 -0.68 7 -0.68 8 -0.68 9 -0.68 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 21 1 1 acceptor 1 10 acceptor 1 10 donor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 8 donor 1 9 acceptor 1 9 donor 6 1 14 15 16 17 19 rings 6 2 12 13 18 20 22 rings 23 10 9 1 0 0 0 0 1 1