4661806 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 55 56 57 16 8 8 7 7 7 6 6 6 6 6 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 4 1 1 1 2 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 15 15 16 16 17 18 19 19 20 20 20 21 22 23 23 24 25 25 25 26 26 27 27 28 28 29 18 24 14 22 7 8 11 30 13 14 45 16 20 22 9 31 32 10 33 34 10 35 36 37 38 12 39 40 13 41 42 43 44 15 17 19 17 18 46 21 21 47 25 48 49 50 23 24 26 27 51 52 53 28 54 29 55 29 56 57 1 1 2 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 2 1 1 2 1 1 2 1 1 1 1 1 1 1 2 2 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 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 4.142 -2.1884 3.2127 -5.4156 -2.6097 1.8005 -5.3135 -5.1346 -4.9213 -5.4604 -4.5802 -4.82 -4.036 -1.7673 -0.349 1.4326 0.0679 2.3748 0.5902 0.9502 1.9455 2.8622 3.5635 4.2327 1.4734 3.6297 4.958 4.3472 5.0128 -6.3996 -4.5757 -6.3057 -5.7706 -4.0727 -5.3248 -3.829 -6.5447 -4.9992 -3.5349 -4.8877 -5.888 -4.5284 -4.2484 -4.3359 -2.2205 -0.6914 0.2921 -0.1012 0.957 2.6654 0.8547 2.5034 1.4617 3.1267 5.4816 4.3925 5.5746 -1.4385 -2.9889 1.9139 1.2016 -2.1198 0.2047 2.5269 1.468 3.5339 2.9378 0.1082 -1.1746 -2.3531 -2.4571 -2.1807 -0.8419 -1.1526 -1.6301 -2.9374 0.3688 -2.6684 1.1189 1.2657 0.2096 -0.4322 2.555 0.4487 2.783 1.7307 0.9062 2.4531 2.7317 0.8189 1.2761 4.5299 3.6177 3.0867 3.3737 0.4331 -0.007 -1.4245 -1.0489 -3.255 -2.5464 -1.7463 -0.5094 -3.7477 0.1331 1.4293 -3.2858 -0.2599 -0.1542 -1.5048 3.3912 -0.3591 3.7819 1.9074 0.0686 -1.6593 2.2139 0.0776 0.4488 1.4858 0.8103 -1.385 -0.2565 -1.5413 0.6621 -0.1236 0.4443 -0.6169 -0.4503 0.5685 0.3979 -0.1215 -1.1356 2.6696 -0.9678 1.3372 0.0431 -0.5786 3.844 -0.5042 -1.7529 -1.6777 -2.3004 0.1454 1.6148 1.2249 -1.9929 -1.5748 -0.053 -0.3083 -1.6072 -2.4319 0.6227 1.707 -0.1148 -1.1725 -0.1401 1.4799 1.3077 0.8287 -1.7954 2.5134 2.9525 -1.5016 4.7301 4.0903 3.6241 -0.0244 -2.2593 -2.1014 -3.213 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0047222E00000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 95.7439 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 45.689 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10556698 54 17773856663617334697 10670039 82 18339083808107408277 11059048 146 18058459711969315553 12104220 4 17459766830061972525 12422481 6 17676206853456242317 12596602 18 17240762926192725131 13617811 41 17477756253299990719 13944108 23 17548986555390785557 14347329 18 18412262835428453273 14790565 3 18336554927000023462 14848178 5 11095893643902104773 14848178 96 18268985398246396981 15001296 14 18119525698802075321 15064981 194 18059011676140009885 15082195 135 18340473496821870175 15575132 122 18335425720474738933 16067690 210 17676492718243443521 16708801 149 18046325471775736573 17868525 174 18192142699044543970 20691028 202 18266744580875948241 21458453 9 12108355957033955508 21859007 373 18271795848619755192 22393880 68 17632013168962865735 23536364 44 17274000006573313280 23559900 14 18128531566390069003 27425 322 17749960955898502273 2838139 119 18114753740853666260 392239 28 15358538717076802494 437795 163 10447922872338376572 50009960 94 10951206607001706668 5252454 2 18059579113748589243 7808743 9 18408325497375008999 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 573.97 13.83 4.35 2.45 14.89 0.81 -2.23 12.6 5.04 3.19 2.06 -2.31 0.48 -0.47 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1210.519 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 322.5 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 56 33 32 50 19 21 44 17 46 14 53 3 36 31 42 29 60 34 7 49 52 30 8 58 41 16 20 38 48 54 57 24 47 13 35 23 2 59 10 18 15 27 11 51 55 9 43 5 6 37 28 25 12 39 40 4 22 26 45 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.2 11 0.5 13 0.3 14 0.54 15 0.09 16 0.12 17 -0.15 18 0.1 19 -0.15 2 -0.57 20 0.3 21 -0.15 22 0.54 23 0.09 24 0.1 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 0.45 4 -0.96 45 0.37 46 0.15 47 0.15 5 -0.73 50 0.15 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.48 7 0.5 8 0.5 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 5 4 7 8 9 10 rings 6 15 16 17 18 19 21 rings 6 23 24 26 27 28 29 rings 7 1 6 16 18 22 23 24 rings 29 0 0 0 0 0 0 0 1 2