10446567 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 16 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 2 2 3 3 3 4 5 5 5 6 6 7 8 8 9 9 10 10 10 11 11 11 12 12 13 13 14 15 16 16 17 17 18 18 19 7 12 5 10 11 15 36 37 20 6 21 22 7 8 9 13 23 14 24 25 26 27 28 29 30 15 16 14 31 32 17 18 33 19 34 19 35 20 1 1 1 1 1 1 1 1 3 1 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 2 1 2 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 -0.405 -4.3149 2.2352 6.0652 -2.854 -2.3074 -1.2256 -2.9246 -0.7534 -4.7768 -4.8148 1.2097 -2.4523 -1.3668 2.3405 1.3697 3.5947 2.6238 3.7362 5.0207 -2.5223 -2.459 -3.7599 0.0834 -5.8695 -4.5491 -4.3589 -5.9106 -4.4681 -4.4949 -2.9274 -1.0003 0.5248 4.4625 2.7187 3.055 1.3343 0.9487 1.0947 0.4539 -0.1379 1.0629 -0.2965 -0.4503 -1.4037 -1.7299 0.7588 2.41 0.6767 -2.6832 -2.8464 0.4621 0.6746 0.2516 0.4641 0.2526 0.0372 1.2874 1.8626 -1.3046 -1.8886 0.838 -0.2721 1.4304 2.4189 3.2072 2.6507 -3.5525 -3.8429 0.848 0.0865 0.4701 0.297 0.5999 -1.2947 0.6014 -2.8396 1.5971 0.6632 0.3166 -0.5414 0.8874 -0.8336 -0.7448 1.0001 -0.623 0.595 -0.2655 -1.4297 0.7722 -0.8565 1.3456 0.5312 1.119 1.6861 0.0305 1.5751 -1.5094 -0.7976 -1.0323 -1.5044 1.0066 0.3324 2.0201 1.0402 -0.4942 1.4355 -1.4926 2.4289 -3.4105 -3.2755 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 009F66E700000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 69.2025 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 30.446 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11370993 144 18271515456116883498 11725454 13 17560509612915834077 12077114 3 17917992814620680546 12236239 1 17749390385976680673 12346177 29 18341048627007461823 12403259 327 18272642442328653112 12422481 6 17970332734010959930 12500047 106 18343021107490594907 12553582 1 16081633544264298136 12633257 1 18411694396428180488 12788726 201 17900842740068451019 13583140 156 17489300936322834682 14178342 30 18410014376693713886 14251732 17 18060416876545745280 14251764 30 13118292459812473785 14350574 20 14057004897620086496 15238133 3 18341055133756691264 15375358 24 17632579361763762264 15527383 91 15719393918969935005 15537594 2 17385715864830149642 15842332 3 17678191596366638270 16752209 62 18264774427457578071 17349148 13 18335982069121500727 17780758 139 18337095835692776906 1813 80 17095241385366979870 19049666 15 17559703687919497878 19078846 21 18260555566696960444 19422 9 17604155950808613998 19489759 90 18201994435082565689 20279233 1 17560806554027313268 20554085 129 18057869278588147961 20600515 1 18413395332047223780 20645477 70 16200159751072025276 21033648 29 17774736302398075441 212916 134 18341614780937673665 21403212 168 18115297866054820769 22112679 90 17968380164035666596 23402539 116 17917700297462744273 23503953 91 18334290985619766672 23503958 8 18189614019853122954 23559900 14 18058470754392699316 23566358 27 15286222686103137846 23622692 88 17822006488897811143 312423 11 17459478925154864902 351380 180 17489583446249533337 474 4 14836120005266747930 495365 180 17560246807961532086 5104073 3 18114742745790207944 5385378 56 18195253217918842867 5706482 22 18410295818043642803 84936 182 17768542594912401873 9862522 239 18041272163504596389 9981440 41 18340210687794432331 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 400.5 10.46 2.24 1.72 5.51 1.53 0.76 -3.81 -4.73 -3.7 -0.32 1.64 -0.37 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 834.02 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 228.7 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2012.02.08 1 23 28 41 50 15 54 18 33 22 30 16 32 14 42 31 20 21 9 52 43 24 10 39 25 45 13 11 26 36 27 4 35 12 8 17 3 34 51 40 47 37 5 38 19 2 7 48 29 46 49 44 6 53 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 29 1 -0.2 10 0.27 11 0.27 12 0.1 13 -0.15 14 -0.15 15 0.1 16 -0.15 17 -0.15 18 -0.15 19 0.07 2 -0.81 20 0.48 23 0.15 24 0.15 3 -0.9 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 37 0.4 4 -0.56 5 0.41 6 -0.14 7 0.1 8 -0.15 9 -0.15 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 cation 1 3 cation 1 3 donor 1 4 acceptor 6 12 15 16 17 18 19 rings 6 6 7 8 9 13 14 rings 20 0 0 0 0 0 0 0 1 1