12004437 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 8 8 8 8 8 7 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 3 4 4 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 11 11 12 14 14 14 15 15 17 17 18 18 19 21 21 22 22 23 23 24 24 25 25 26 27 27 28 28 29 29 29 30 31 33 33 33 13 16 20 32 53 32 13 14 16 10 15 18 11 16 37 20 23 43 12 17 12 13 34 20 35 36 21 22 19 38 19 39 40 24 41 25 42 27 28 26 44 26 45 32 30 46 31 47 30 31 33 48 49 50 51 52 2 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 1 1 1 2 1 1 1 2 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 11 8 13 12 34 10 2 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 -0.9378 0.5239 1.7964 -1.3493 -1.9304 0.1874 -3.6995 -1.5663 3.5956 -3.7487 -2.0381 -3.2948 -0.8902 1.5357 -3.246 -0.1868 -4.253 -4.1784 -4.5306 2.3013 -3.3695 -2.6819 4.6151 -2.9182 -2.2305 -2.3487 5.8506 4.3561 6.611 6.8558 5.3612 -1.8768 7.6856 -4.0617 2.0516 1.492 -2.1386 -4.4121 -4.2661 -4.9479 -3.9171 -2.5486 3.8552 -3.0445 -1.788 6.0514 3.4174 7.8248 5.159 7.6302 7.5914 8.6777 -1.0336 2.1009 2.6537 0.3018 -5.2935 -4.719 2.4482 0.3532 2.1896 1.6116 1.5853 2.0211 1.7565 2.1854 2.6873 -0.8383 2.4546 2.4793 0.4421 1.7539 1.3802 -1.0226 -1.8138 0.6562 -2.2108 -3.002 -3.2005 1.0796 -0.6818 -1.2135 0.138 -1.6234 -4.4389 -2.2204 1.7446 3.3509 3.1495 2.1291 3.5363 -0.4141 2.1431 -0.3723 -1.6862 2.5751 -2.3593 -3.7436 2.1297 -1.0771 0.4696 -2.6742 -2.5946 -3.0675 -1.7854 -6.125 1.1391 -3.2299 -0.628 -0.1374 -2.2583 -0.9049 1.2618 -2.2761 0.1244 0.696 -1.0066 -0.6555 -0.075 -0.4313 0.6849 -2.2539 1.5867 2.5428 2.7716 -0.3333 -0.6839 1.4928 0.3488 -1.2585 0.9182 -0.4574 0.8098 0.1024 0.7879 1.031 0.3237 -1.0563 1.0243 -1.4282 -1.1329 0.5605 -3.1099 1.4233 3.1988 3.6896 -1.3519 2.5631 0.3256 -2.3279 1.5775 1.0028 -0.2564 1.3946 0.1327 2.0514 0.3364 0.8623 -0.5513 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 00B72C5500000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 110.9759 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 66.031 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10305334 12 17774444854697402785 10483366 6 18265307635258224319 10622 236 18048874396740883951 10928967 22 18187358831700130906 11524674 6 18339073775063934445 11552529 35 18128254686648160520 12422481 6 18335996267755749944 12717326 25 16415205547142864614 14068700 675 17701805799591985263 14100547 121 18341621459659239559 14114206 34 16515669057468338992 14114207 22 18120649142055729087 14178184 131 18264756681170065882 14279260 333 17458902614582021458 14674994 50 18266159777621692023 14747282 125 18124611789972978798 14950920 106 18060135479216615240 15064986 96 18120951516448739249 15361156 5 18113909277679966800 15484559 13 15804633291968195180 16110190 28 18335710433608903312 16728300 4 17974308800434105851 18927931 339 17240485771272872352 19311894 1 17895193367821072826 20775530 9 17619637216520447823 229767 44 18411705382638103562 335507 130 17894639145936774700 3383291 50 18343305890299473027 4017518 198 18341045203718177631 484985 159 18342163497369418055 5080951 261 17605532406856106292 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 629.85 14.56 5.6 2.31 35.56 7.88 0.46 3.19 -9.58 -5.11 2.89 -2.86 -1.12 -2.51 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1392.618 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 338.2 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 1 20 15 10 12 13 17 2 9 3 11 18 7 8 14 16 6 19 4 5 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 48 1 -0.57 10 -0.2 11 0.12 12 -0.11 13 0.62 14 0.36 15 -0.02 16 0.69 17 -0.15 18 -0.3 19 -0.15 2 -0.57 20 0.57 21 -0.15 22 -0.15 23 0.12 24 -0.15 25 -0.15 26 0.09 27 -0.15 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 0.63 33 0.14 34 0.15 37 0.37 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 53 0.5 6 -0.42 7 0.33 8 -0.54 9 -0.55 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 7.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 cation 1 8 donor 1 9 donor 3 4 5 32 anion 5 6 8 11 13 16 rings 5 7 10 17 18 19 rings 6 15 21 22 24 25 26 rings 6 23 27 28 29 30 31 rings 33 0 0 0 1 1 0 0 1 4