53756217 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 8 7 7 7 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 2 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 10 12 12 13 13 14 15 15 16 16 17 17 18 18 19 20 21 21 22 22 23 20 23 5 7 8 11 13 33 11 14 6 24 25 9 26 27 10 28 29 11 30 31 10 12 32 16 34 14 15 17 18 35 20 36 19 37 19 38 39 21 22 40 23 41 42 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 2 2 1 1 1 1 1 1 2 1 1 2 1 1 2 1 1 12 9 34 16 20 36 3 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 -6.3443 0.6649 3.8511 3.3164 0.1382 -1.2014 -0.2452 2.0052 -2.1361 -1.6889 3.0495 -3.5159 4.6912 4.3379 5.6992 -3.9809 5.0201 6.3677 6.0358 -5.379 -5.9048 -7.2816 -7.499 0.0047 0.8267 -1.6327 -1.012 -0.1747 0.0542 2.0506 2.2814 -2.3668 3.8303 -4.1933 5.955 -3.3318 4.7696 7.1607 6.5734 -5.3704 -8.0229 -8.371 0.089 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44249763 50 17917134113229760687 465052 167 8286195067499342106 5219985 13 18410009940129757807 5718773 13 9367080947448946308 5758199 1 18410578371304772387 59682541 35 18261404356321044433 59682541 52 16917076529770622598 6438161 24 11239998923594027364 6898599 12 17845647187476104191 9980921 177 18340469103444905898 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 452.52 20.96 2.69 1.05 17.41 0.55 0.04 -20.26 0.83 -0.13 0.25 -1.44 -0.22 0.91 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 988.596 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 244.4 Conformer RMSD 7 2011.09.13 0.8 Diverse Conformer ID List 6 2012.02.08 1 24 19 13 26 18 9 23 2 20 10 25 8 21 16 17 22 14 15 11 4 12 7 3 5 6 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 34 1 -0.28 10 -0.29 11 0.01 12 -0.15 13 -0.15 14 0.23 15 -0.15 16 -0.11 17 -0.15 18 -0.15 19 -0.15 2 -0.81 20 0.09 21 -0.15 22 -0.15 23 -0.01 3 0.03 32 0.15 33 0.27 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.27 6 0.14 7 0.41 8 0.45 9 -0.14 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 4.8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 8 1 1 acceptor 1 2 cation 1 3 donor 3 3 4 11 cation 5 1 20 21 22 23 rings 5 3 4 11 13 14 rings 6 13 14 15 17 18 19 rings 6 2 5 6 7 9 10 rings 23 0 0 0 1 0 1 0 1 1