200742 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 7 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 1 1 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 9 10 10 11 11 12 12 13 14 14 14 15 15 15 16 16 17 17 18 18 19 19 20 20 20 21 22 22 23 23 24 25 25 25 4 13 13 7 14 15 5 6 8 7 9 26 10 27 28 29 30 11 12 31 32 33 16 17 18 34 19 35 20 36 37 38 39 40 41 22 42 23 43 21 44 21 45 25 46 47 48 24 49 24 50 51 52 53 54 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 4 1 5 6 8 1 1 5 4 9 7 26 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 54 -0.0122 0.373 0.8853 0.2722 0.1106 -0.7508 1.0596 1.7066 0.34 -2.2115 2.6568 1.9704 0.0779 -0.4625 1.8882 -2.7976 -2.9201 3.9576 3.2713 -0.2491 4.2648 -4.1408 -4.2632 -4.8735 -0.1532 -0.9163 -0.6018 -0.6482 2.096 0.9256 1.4074 -0.1543 -0.0338 2.4497 1.2562 -0.7191 -0.5517 -1.2232 1.8057 2.8997 1.7883 -2.2616 -2.4694 4.7319 3.5132 0.4542 -1.2663 5.2781 -4.6179 -4.8353 -5.92 0.8562 -0.3926 -0.8505 0.572 2.7125 -3.5667 0.0514 -1.5214 0.6862 -2.1252 0.4266 -2.2199 0.395 0.5346 0.6367 1.928 -3.8672 -4.101 -0.7223 1.2537 0.8752 0.9773 2.3106 1.0965 -0.9905 0.9854 -0.1367 3.8093 -1.7081 0.3136 1.7675 -1.9694 -1.6132 -2.2749 -1.7364 -3.2492 0.3638 0.5309 -3.3017 -4.9341 -3.6834 -3.6631 -3.9127 -5.1885 -1.3884 2.1426 0.9666 1.1428 1.799 1.9736 1.3598 -1.8608 1.6529 -0.3441 4.1753 4.0547 4.3494 1.0581 0.2875 1.0729 -0.2494 -0.1655 -1.2452 0.9066 -0.6582 -1.5207 -0.9585 0.3259 -1.9883 1.1786 1.5556 1.994 -1.5237 -0.1389 -0.045 -2.3592 2.603 -1.3876 -1.26 0.1249 -0.4357 2.8287 0.1619 -2.264 -1.3782 0.5912 1.868 -1.762 -2.3621 -1.4877 1.377 -2.7925 2.4589 1.7945 0.7913 2.9954 1.6169 2.0841 -2.188 0.2882 0.7112 -3.4051 3.2687 2.8284 -1.6764 -1.7011 0.7626 -0.2323 2.6137 3.8679 2.1796 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0003102600000001 Energy MMFF94 NoEstat 7 1.6.0 Szybki openeye.com 2012.01.18 84.3011 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 10366900 7 18410852205492419799 10906281 52 17844821480319786080 11421498 54 18337962203400249545 11578080 2 17615144603182192737 12293681 160 18343310283697420104 12553582 1 17846493691613453317 12592029 89 17967818210899772958 12788726 201 17988376909534226216 13004483 165 16528611108370709827 13009979 54 17981879748784970563 13140716 1 17908676756242245643 13149001 5 18054512679514521348 133893 2 17681575653060711366 14020679 6 17838585080304789712 14028597 1 18342458093423693304 14787075 74 18272087265828700772 14844126 61 14963576771548314841 14943834 7 17837220272446356792 15420108 30 17190399503929827312 15775530 1 17549544462498388816 16945 1 18187362142518685316 19319366 153 18408318887309915031 19765921 60 18410020909475556141 19784866 9 18336260163383747727 20600515 1 18269540797516145048 20602899 9 18188226372022982486 20691752 17 18119786244091585405 21033650 10 18055388840301421876 21285901 2 16056054428309877261 21421861 104 18050856515794813075 21452121 99 17900818558922052074 23402539 116 17917992785052035604 23419403 2 17479757342812820843 23558518 356 17984167901744843180 266924 1 18125169238146035536 266924 78 17681864841445277189 3380486 77 18334297582827098988 394222 165 18336553694159662850 56638632 33 17899945306351246147 59554788 281 18337684048701842044 7226269 152 18271805752819614208 81228 2 18058754458389559224 Shape Multipoles 8 1.8.1 OEShape openeye.com 2012.01.18 497.77 6.61 4.36 2.51 4.17 3.58 0.94 -1.57 -3.95 -1.46 5.02 -1.04 -0.8 -1.69 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 1039.405 Shape Volume 7 1.8.1 OEShape openeye.com 2012.01.18 280.6 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2010.05.05 1 4 2 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 32 1 -0.43 10 -0.14 11 -0.15 12 -0.15 13 0.66 14 0.27 15 0.27 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.06 21 -0.15 22 -0.15 23 -0.15 24 -0.15 3 -0.81 34 0.15 35 0.15 4 0.42 42 0.15 43 0.15 44 0.15 45 0.15 48 0.15 49 0.15 50 0.15 51 0.15 6 0.14 7 0.27 8 -0.14 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 6 1 2 acceptor 1 25 hydrophobe 1 3 cation 1 9 hydrophobe 6 10 16 17 22 23 24 rings 6 8 11 12 18 19 21 rings 25 2 2 0 0 0 0 0 1 1