16213466 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 48 49 50 51 52 53 54 8 8 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 3 13 4 13 5 13 6 13 7 13 8 13 9 13 10 13 11 13 12 13 13 13 14 13 15 13 16 13 17 13 18 13 19 13 20 13 1 1 2 3 3 3 3 4 4 4 5 5 5 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 17 18 18 18 19 19 19 20 54 20 4 5 21 22 8 23 24 11 25 26 7 9 27 28 10 29 30 12 31 32 13 33 34 14 35 36 15 37 38 16 39 40 17 41 42 18 43 44 19 45 46 17 47 48 20 49 50 51 52 53 1 1 2 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 2 1 1 1 1 1 1 1 1 16 12 47 17 13 48 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 48 49 50 51 52 53 54 7.2438 6.1472 -3.1503 -4.4422 -2.0942 -0.0012 1.2016 -5.5251 -1.2513 2.4597 -0.8105 -5.1402 -2.4879 3.6695 0.2198 -4.8401 -3.7267 4.9376 1.4531 6.1374 -2.712 -3.3866 -4.8429 -4.2198 -1.8271 -2.5439 0.2219 -0.1945 1.3799 0.9826 -6.4239 -5.8056 -1.0555 -1.4527 2.6694 2.2904 -1.0849 -0.3395 -5.9916 -4.3225 -2.6205 -2.3101 3.4503 3.8442 0.5302 -0.25 -5.6389 -3.7034 4.7734 5.173 1.9701 2.152 1.1825 8.0434 0.3284 -0.1564 -1.5706 -1.3743 -2.3907 1.9226 1.36 -0.6197 1.9525 1.359 -2.6942 0.788 2.4841 0.8265 -3.5599 1.7249 2.4473 0.7868 -3.8707 0.2564 -0.6036 -2.0763 -2.3555 -0.8479 -1.8633 -3.3435 2.9375 1.3077 1.9612 0.3378 -0.5581 -1.2134 2.5759 0.9403 2.3772 0.7391 -3.1921 -1.744 1.2045 0.7258 1.9282 3.526 -0.1828 1.4521 -3.0521 -4.5038 1.841 3.0866 0.1451 1.8 -2.9499 -4.4899 -4.4129 0.0024 -0.6585 1.2753 -0.3069 0.4892 0.4411 -0.4319 0.3282 -0.2917 0.4529 -0.5429 -0.3381 -0.7626 -0.2779 0.2315 0.3898 0.3718 0.5696 -0.6213 -0.4432 0.1255 -0.5699 -1.2513 0.7724 1.4249 1.3656 0.7481 -0.7821 -1.3192 1.228 0.6603 0.3354 -1.1708 1.3349 0.8253 -0.8922 -1.4316 -1.2768 -0.62 -1.3158 -1.4845 -1.2104 -0.5721 0.6026 1.1159 1.3107 0.6907 1.1029 1.451 -1.4942 -0.9668 -0.7317 0.1278 -1.3546 -0.1931 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00F765DA00000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 0.3555 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 20.354 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10939801 23 18264205993131333872 11200772 71 17972900312905648404 11513181 2 18058729096576158679 13402501 40 18413673521420763246 14251740 79 18343305889887535969 14251757 5 17976274743443601644 14466204 15 18411700993186262400 14647877 51 18196376909706723006 15183329 4 18333730230246674216 16719943 64 18408885169925804018 20609170 92 18043242454214117013 20721686 56 18336271163460215915 21236236 1 18411983571969847456 23559900 14 18269267036126962521 338550 245 18335145284748167198 373842 8 18336821971177341442 5085150 59 18341322336820639650 559249 180 18334574637971030873 59755656 215 18412829071179880454 6138700 20 18339078294055156679 6437827 68 18410856555761703106 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 399.85 15.31 4.41 0.86 20.96 4.45 -0.04 -4.69 0.16 -2.29 -0.04 0.25 -0.03 -0.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 732.772 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 252.5 Conformer RMSD 7 2009.12.11 1.4 Diverse Conformer ID List 6 2012.02.08 1 17 68 39 4 35 2 30 83 41 74 29 71 63 49 76 89 33 44 52 78 7 69 45 40 77 70 79 37 6 51 28 9 86 88 43 19 5 60 87 18 53 3 20 36 10 58 81 22 62 31 26 38 64 16 72 57 8 75 61 65 32 27 14 55 34 84 82 47 21 67 12 73 50 11 66 15 56 25 24 85 54 48 23 59 80 46 13 42 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 15 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion 20 0 0 0 1 1 0 18 1 1