49778664 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 8 8 8 7 7 7 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 2 3 3 4 4 4 5 5 5 6 7 7 7 8 8 9 10 10 11 11 12 12 13 14 14 15 17 18 19 19 19 20 20 21 21 21 22 22 22 9 13 16 20 22 6 17 21 16 19 31 18 8 9 12 11 13 10 14 16 17 18 15 23 24 15 25 26 27 28 20 29 30 32 33 34 35 36 37 38 39 1 1 2 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 2 1 2 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 -0.6859 -3.696 -4.2041 5.124 -3.2319 4.9585 0.9044 1.5388 -0.4619 -1.4452 2.9634 1.3333 0.5314 -0.9962 0.3674 -2.8589 3.9598 3.6368 -4.6007 -5.022 6.4497 -4.5646 2.3847 0.511 -1.7092 0.6859 3.9467 3.2273 -4.6522 -5.2574 -2.5151 -4.9202 -6.07 6.8754 7.0524 6.391 -4.4348 -5.5991 -3.9069 0.7507 -1.992 2.4253 0.5817 -0.1139 1.6778 -0.8466 0.4209 -0.5894 -1.5756 0.66 -2.181 1.3535 -2.8952 -3.1952 -1.2579 -0.064 1.7204 0.321 1.2628 0.1937 3.3429 -2.4472 2.4311 -3.716 -4.2314 -0.9538 2.5256 0.8294 -0.5543 0.4451 0.77 1.5498 1.008 0.0107 -0.7154 2.8875 3.6753 4.2134 0.1695 -0.5 -0.1428 -0.2188 0.7784 0.5411 0.0182 0.1017 0.0639 0.0085 0.0925 -0.0909 0.1915 -0.0998 -0.1487 0.0594 -0.5156 0.7281 0.9404 -0.1728 -0.6374 -1.1663 -0.1202 0.2724 -0.1437 -0.2296 -1.1301 1.3224 1.9089 0.9669 1.231 -1.147 -0.0301 -1.2291 0.2557 -1.2408 -2.1528 -1.037 -1.0951 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2010.09.21 02F78FE800000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 38.4801 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.7 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10411042 1 17546727513650803183 12236239 1 17894914074982217476 12293681 160 17989488485392119953 12403259 226 17769090486462602443 12403259 415 18200875179184292104 12422481 6 17531246093525369420 12769317 202 18271517598672918729 13140716 1 17758962914713114059 13544592 145 18200610150191200254 14466204 15 18410567392498465240 14713325 29 18334860567219113923 14790565 3 18336270132129955508 15042514 8 17907302400878262843 15196674 1 18341615953395517810 1601671 61 18333732403416139188 19784866 170 18334017172579719473 200 152 16845021212060339362 21033648 29 18341322366342377984 21236236 1 18341894142753622751 21267235 1 18268721691133360058 21279426 13 18342183211448998830 21859007 373 18337376159729846536 22182313 1 18268453319943646511 22393880 68 18201711864778437775 23402539 116 18201719587192777116 23559900 14 18059861722833776552 266924 87 18126290739785256320 293599 30 18411704287457891962 335352 9 18413393146678302030 350125 39 18264206916359235818 38695281 34 18060704978620772486 5104073 3 18411139155793441162 5283173 99 18341893026046522360 5385378 56 18268442247855054795 53917941 68 18200016447760171487 56616090 46 18410862066210317686 59755656 215 18340775836723434758 7226269 152 18130792269723349368 9709674 26 17911805975146656110 9862522 239 18334845117947268053 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 420.2 11.98 3.36 0.81 5.49 0.67 0.02 -9.28 1.2 -3.27 0.67 -0.27 -0.27 1.15 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 911.715 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 233.9 Conformer RMSD 7 2010.09.21 0.8 Diverse Conformer ID List 6 2012.02.08 1 7 48 32 34 47 17 14 27 18 25 6 51 41 44 24 16 22 43 39 21 3 5 31 2 45 50 26 12 9 42 19 46 13 15 23 10 28 33 11 49 4 30 8 40 38 35 29 36 37 20 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 26 1 -0.28 10 0.09 12 -0.15 13 -0.01 14 -0.15 15 -0.15 16 0.54 17 -0.3 18 0.14 19 0.3 2 -0.57 20 0.28 21 0.26 22 0.28 23 0.15 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 3 -0.56 31 0.37 4 0.31 5 -0.73 6 -0.71 9 0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 6 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 7 8 9 13 rings 5 4 6 11 17 18 rings 6 7 9 10 12 14 15 rings 22 0 0 0 0 0 0 0 1 2