70029938 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 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 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 15 15 15 15 16 16 16 17 17 18 18 18 21 21 21 22 22 23 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 34 34 35 36 36 37 38 38 38 39 39 39 33 16 21 19 20 24 66 24 32 38 35 39 11 13 19 17 20 22 12 24 40 14 41 42 14 43 44 45 46 17 25 26 27 18 20 47 48 49 19 50 51 23 28 52 23 29 30 58 59 60 55 56 57 53 54 61 32 34 31 62 33 63 33 64 35 36 65 37 37 67 68 69 70 71 72 73 74 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 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 24 40 1 1 16 2 18 20 47 1 1 21 2 28 23 52 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 Conformer RMSD 7 2012.05.21 1.2 Diverse Conformer ID List 6 2012.05.21 2 43 13 34 39 53 58 24 48 41 67 16 14 19 64 65 25 33 23 20 50 30 27 37 62 38 6 26 40 46 21 12 35 18 31 32 54 42 59 60 8 51 9 61 22 52 55 17 36 66 47 11 28 29 57 7 45 10 44 56 5 63 15 3 49 4 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 16 0.34 17 0.3 18 0.06 19 0.57 2 -0.56 20 0.57 21 0.57 22 0.12 23 -0.14 24 0.66 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.08 33 0.18 34 -0.15 35 0.08 36 -0.15 37 -0.15 38 0.28 39 0.28 4 -0.57 5 -0.65 6 -0.57 62 0.15 63 0.15 64 0.15 65 0.15 66 0.5 67 0.15 68 0.15 7 -0.36 8 -0.36 9 -0.66 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.05.21 10.8 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 24 anion 4 15 25 26 27 hydrophobe 5 9 11 12 13 14 rings 6 22 23 29 30 31 33 rings 6 28 32 34 35 36 37 rings 7 2 10 16 20 21 22 23 rings 39 3 3 0 0 0 0 0 1 2