70679348 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 17 8 8 8 8 8 8 7 7 6 6 6 6 6 6 6 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 1 1 1 1 1 2 2 3 4 4 5 5 6 6 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 13 13 13 14 14 15 15 15 16 16 17 17 17 18 19 19 19 19 21 21 21 22 22 22 23 23 24 24 25 25 26 26 27 27 28 28 28 29 29 31 32 32 34 35 35 36 37 37 37 38 38 38 30 11 17 20 31 37 33 67 34 38 33 10 14 16 20 23 24 11 12 39 15 40 13 41 42 14 43 44 45 46 20 47 48 18 25 18 26 49 27 21 22 28 50 24 52 53 23 51 54 57 58 55 56 29 59 31 32 30 62 33 60 61 30 63 34 35 64 36 36 65 66 68 69 70 71 72 73 1 1 1 2 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 8 11 12 39 3 1 11 2 10 15 40 1 1 17 2 18 26 49 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 Conformer RMSD 7 2012.11.26 1.2 Diverse Conformer ID List 6 2012.11.26 2 59 64 69 44 62 21 34 10 63 33 56 13 39 68 46 24 31 54 29 61 52 65 48 12 43 23 38 36 32 26 60 57 45 67 8 25 40 49 27 15 41 5 42 30 53 9 66 37 47 17 51 11 28 6 20 58 18 4 55 50 1 7 19 22 14 16 35 3 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 40 1 -0.18 10 0.37 11 0.28 14 0.37 15 0.06 16 0.1 17 0.57 18 -0.14 2 -0.56 20 0.57 23 0.3 24 0.3 25 -0.15 26 -0.14 27 -0.15 28 0.06 29 -0.15 3 -0.57 30 0.18 31 0.08 32 -0.15 33 0.66 34 0.08 35 -0.15 36 -0.15 37 0.28 38 0.28 4 -0.36 5 -0.65 59 0.15 6 -0.36 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.5 7 -0.57 8 -0.84 9 -0.66 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 10.4 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 5 7 33 anion 5 8 10 12 13 14 rings 6 16 18 25 27 29 30 rings 6 26 31 32 34 35 36 rings 6 9 19 21 22 23 24 rings 7 2 8 10 11 16 17 18 rings 38 3 2 1 0 0 0 0 1 1