10782450 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 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 3 3 4 4 5 5 5 6 6 7 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 17 17 18 18 19 19 20 21 21 22 22 23 23 24 24 25 13 6 8 9 8 16 10 16 7 8 10 7 11 12 14 15 13 26 27 28 29 30 31 17 18 32 19 33 34 21 22 20 35 20 36 37 23 38 24 39 25 40 25 41 42 2 1 1 1 2 1 1 2 1 1 2 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 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 38 39 40 41 42 -3.0014 1.9728 1.2816 -1.0795 -0.1728 1.3791 0.049 1.0428 3.3185 -1.2555 2.128 -0.9542 -2.5861 3.7059 4.2442 0.1611 -3.5727 5.0481 5.5863 5.9882 -3.1887 -4.8322 -4.1119 -5.7554 -5.3952 2.7887 1.4624 2.7365 -0.4961 -1.5838 -1.5987 2.9827 3.9433 0.2687 5.361 6.3185 7.0332 -2.2025 -5.1401 -3.832 -6.7549 -6.1141 -0.6382 0.3269 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192 18200882889331492536 7226269 152 17988926669263007368 7495541 125 16660368103630366108 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 493.68 12.65 2.04 1.69 1.62 0.06 0.62 1.24 6.04 0.4 -0.68 -1.11 0.17 -0.56 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1108.052 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 260.4 Conformer RMSD 7 2009.12.11 0.6 Diverse Conformer ID List 6 2010.05.05 1 3 2 4 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 35 1 -0.57 10 0.4 11 0.18 12 0.18 13 0.4 14 -0.15 15 -0.15 16 0.47 17 0.09 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 3 -0.57 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 41 0.15 42 0.15 6 -0.33 7 -0.18 8 0.11 9 -0.02 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 3 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 7 1 1 acceptor 3 2 3 8 cation 3 3 4 16 cation 5 2 5 6 7 8 rings 6 17 21 22 23 24 25 rings 6 3 4 5 8 10 16 rings 6 9 14 15 18 19 20 rings 25 0 0 0 0 0 0 0 1 1