24883993 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 8 8 8 8 8 8 8 8 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 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 11 11 11 12 12 12 13 13 14 14 15 15 15 16 16 17 17 18 19 20 20 21 21 23 23 23 24 24 24 27 27 27 28 28 28 29 29 29 30 30 30 13 18 14 22 18 25 19 26 16 40 17 41 21 54 22 25 26 12 13 14 17 15 18 21 16 22 20 31 20 23 32 19 24 19 33 34 35 36 37 25 38 27 28 29 26 30 39 42 43 44 45 46 47 48 49 50 51 52 53 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 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 1 1 1 1 1 1 1 1 1 1 1 1 11 12 13 14 17 3 1 12 11 15 18 21 3 1 13 1 16 11 22 2 1 14 2 11 20 31 1 1 15 12 20 23 32 3 1 16 5 13 19 24 1 1 17 6 11 19 33 3 1 18 1 12 3 34 2 1 19 4 17 16 35 2 1 21 7 25 12 38 2 1 24 16 26 30 39 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 -0.3322 0.3875 0.2879 -3.3763 -2.9269 -1.1351 1.6653 -0.4969 0.5793 -4.8905 0.1268 1.2929 -0.7019 0.7285 2.4401 -2.1927 -0.8994 0.743 -2.186 2.2362 1.7203 -0.2735 3.8726 -2.9612 0.8132 -3.8759 4.8494 4.0458 4.2003 -3.7404 0.3852 2.2547 -0.616 1.4638 -2.2086 2.5407 2.7506 2.6542 -2.3075 -3.7993 -0.505 4.5796 4.8823 5.872 5.0927 3.4554 3.7969 3.6051 4.3719 5.2029 -4.5499 -4.2041 -3.0813 1.9528 0.4851 2.7261 -1.8026 -0.378 2.0551 -1.7592 -2.0687 3.2946 -3.7735 -1.4278 0.3371 -0.3246 1.0172 1.5163 0.7262 0.8365 -0.4313 -0.4484 0.3906 1.3231 -1.7535 2.4638 0.2489 -0.2868 -2.5836 -0.7626 1.4202 -0.301 -0.8653 0.1262 1.6055 1.5202 -0.4778 -0.261 1.2439 0.6694 2.2829 -2.0816 -1.1284 1.9207 -2.3326 2.2779 1.7565 1.1302 -0.58 -1.1881 0.4657 -0.9187 -1.8548 -0.6576 0.8252 -0.7496 0.5928 -2.9919 -1.6786 0.7763 -1.6531 1.5531 -0.1639 1.1158 1.5692 -1.2505 -0.5217 0.1908 0.6826 -0.1001 -0.4169 1.4659 0.0029 -0.0769 1.5459 -1.5149 1.3753 1.3948 0.2049 -0.3826 -0.1984 -0.7742 -0.6647 0.3349 0.0107 -1.6258 0.8123 -2.0131 2.5012 -0.736 2.6031 -2.3132 2.0635 2.2141 1.507 -0.2245 -1.0248 0.2439 1.5836 -0.6157 1.0523 -0.2595 -1.7988 -1.8559 -2.369 1.7188 0.3761 1.2202 -1.7769 -2.4804 -2.7517 1.6722 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 017BB31900000002 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 146.5779 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 89.627 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10863032 1 17968089764101005736 10906281 52 18188794806607747841 10948715 1 18409166606263048480 1100329 8 18125720346700366470 11370993 70 17240196629853164170 11578080 2 17098901530320282196 12011746 2 18410294756447930559 12035758 1 18268710695968921704 12236239 1 16988570125418962761 12788726 201 16770983182553296449 12969540 114 18337666524908285508 13140716 1 17976555115046188547 13224815 77 18412266103750956668 13583140 156 17458907149544673896 13911987 19 18336270149246313924 13965767 371 16266633969160798329 14223421 5 18194122910879688404 14787075 74 17917149519525468720 14790565 3 18342185495981775152 14955137 171 17703247202973799705 15209289 33 17846785134475729642 15848702 151 16988296287047020452 16945 1 18113622287332492240 17349148 13 17458351814230599686 17492 54 18341040925903935172 17980427 23 17603597338877956228 1813 80 18270977811473103412 18981168 100 12749805319697496106 19591789 44 18342735221930760830 20028762 73 17702381947643122455 20691752 17 18126256835539657878 20905425 154 18265331711968996474 21330990 113 18411142419941717932 21421861 104 17974861570475550875 22393880 68 18059278903702280717 23227448 37 18051418658827788772 23419403 2 15945909708319136291 23559900 14 18049437046473634930 238 59 18265870549896702221 2748010 2 18265617778360698832 296302 2 17385727980215096052 3493558 16 17022619771375010516 57527306 92 15985107417981815320 70251023 43 17912933781396772199 9709674 26 18049156661917321110 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 558.69 6.97 2.87 1.69 0.3 0.45 0.17 0.39 0.45 0.39 0.29 -0.35 0.06 0.41 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1281.493 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 289.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2010.05.05 2 3 4 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 24 1 -0.56 10 -0.57 13 0.34 14 0.28 16 0.28 17 0.28 18 0.56 19 0.28 2 -0.43 21 0.34 22 0.66 24 0.06 25 0.66 26 0.66 3 -0.43 4 -0.43 40 0.4 41 0.4 5 -0.68 54 0.4 6 -0.68 7 -0.68 8 -0.57 9 -0.57 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 2.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 17 1 1 acceptor 1 10 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 7 donor 1 8 acceptor 1 9 acceptor 4 23 27 28 29 hydrophobe 5 1 11 12 13 18 rings 5 11 12 14 15 20 rings 5 11 13 16 17 19 rings 5 2 11 13 14 22 rings 5 3 12 18 21 25 rings 5 4 16 19 24 26 rings 30 11 7 4 0 0 0 0 1 6