70031944 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 17 8 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 2 2 3 4 5 5 6 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 16 16 16 16 17 17 17 18 18 19 19 19 22 22 22 23 23 24 25 25 25 26 26 26 27 27 27 29 29 30 30 31 31 32 32 33 35 35 36 37 37 38 39 39 39 40 40 40 34 17 22 20 21 28 69 28 33 39 36 40 11 13 20 18 21 23 12 28 41 14 42 43 15 44 45 15 46 47 48 49 18 25 26 27 19 21 50 51 52 20 53 54 24 29 55 24 30 31 59 60 61 56 57 58 62 63 64 33 35 32 65 34 66 34 67 36 37 68 38 38 70 71 72 73 74 75 76 77 1 1 1 2 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 1 2 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 11 9 12 28 41 3 1 17 2 19 21 50 1 1 22 2 29 24 55 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 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 59 78 49 34 64 80 40 52 61 43 60 27 67 31 70 39 79 45 76 81 29 24 73 47 44 62 63 58 74 55 50 54 18 56 30 75 46 77 65 41 69 72 71 51 33 23 32 48 16 42 53 13 6 22 36 35 15 9 26 21 68 17 5 12 66 38 37 20 3 57 25 19 4 7 28 11 10 14 8 1 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.05.21 40 1 -0.18 10 -0.48 11 0.36 13 0.3 17 0.34 18 0.3 19 0.06 2 -0.56 20 0.57 21 0.57 22 0.57 23 0.12 24 -0.14 28 0.66 29 -0.14 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.08 34 0.18 35 -0.15 36 0.08 37 -0.15 38 -0.15 39 0.28 4 -0.57 40 0.28 5 -0.65 6 -0.57 65 0.15 66 0.15 67 0.15 68 0.15 69 0.5 7 -0.36 70 0.15 71 0.15 8 -0.36 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 11 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 acceptor 3 5 6 28 anion 4 16 25 26 27 hydrophobe 6 23 24 30 31 32 34 rings 6 29 33 35 36 37 38 rings 6 9 11 12 13 14 15 rings 7 2 10 17 21 22 23 24 rings 40 3 2 1 0 0 0 0 1 2