70029354 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 74 75 76 77 78 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 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 1 1 1 1 2 2 3 4 4 5 6 6 7 7 8 8 8 9 9 9 10 10 10 11 11 12 12 12 12 13 13 14 14 14 14 15 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 21 22 24 24 24 25 25 25 26 26 26 27 27 28 28 30 30 31 31 33 34 34 35 36 36 37 38 38 38 39 39 39 32 10 21 23 29 71 29 33 38 35 39 11 13 20 18 19 23 11 15 40 41 42 13 24 25 26 43 44 16 17 29 45 23 46 47 18 48 51 19 49 50 54 55 52 53 22 28 22 27 56 30 58 59 60 57 61 62 63 64 65 33 34 31 66 32 67 32 68 35 36 69 37 37 70 72 73 74 75 76 77 78 1 1 1 2 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 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 2 1 2 1 2 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 10 2 15 11 40 2 1 21 2 27 22 56 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 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 1 18 59 69 62 31 61 6 13 52 38 33 48 46 65 9 54 44 47 40 63 43 73 57 21 45 34 15 25 67 27 10 66 41 22 68 24 50 60 7 42 12 35 71 55 37 39 8 30 17 32 2 70 26 19 11 56 74 14 64 36 5 72 3 58 53 4 23 51 49 28 20 16 29 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.18 10 0.28 11 0.37 13 0.37 14 0.06 15 0.06 18 0.3 19 0.3 2 -0.56 20 0.1 21 0.57 22 -0.14 23 0.57 27 -0.14 28 -0.15 29 0.66 3 -0.57 30 -0.15 31 -0.15 32 0.18 33 0.08 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.65 5 -0.57 6 -0.36 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.36 70 0.15 71 0.5 72 0.15 8 -0.84 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.05.21 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 cation 3 4 5 29 anion 4 12 24 25 26 hydrophobe 6 20 22 28 30 31 32 rings 6 27 33 34 35 36 37 rings 6 9 14 16 17 18 19 rings 7 2 8 10 11 20 21 22 rings 39 2 2 0 0 0 0 0 1 1