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6691757 9 16805603720299704539 9896288 288 17897452915497472466 9962374 69 11963690940678484561 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 790.94 26.47 4.09 1.79 20.35 1.24 -0.16 -32.57 -2.58 1.78 -0.05 -1.4 0.62 -1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 1718.539 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 427.7 Conformer RMSD 7 2009.12.11 1 Diverse Conformer ID List 6 2012.02.08 6 39 115 71 102 75 61 33 62 52 79 100 27 109 17 97 77 113 45 108 76 28 51 96 90 16 50 103 93 116 84 55 89 49 31 73 83 72 46 92 70 63 40 65 81 58 78 5 74 105 14 59 57 32 95 35 24 88 91 47 114 86 41 18 30 80 10 67 112 98 23 110 12 53 104 43 106 60 111 94 42 56 26 25 107 20 54 29 68 8 69 15 85 7 48 44 9 2 22 21 36 1 66 82 101 99 34 87 19 11 38 3 13 4 37 64 Charge MMFF94 Partial 2 1.9.0 OEChem openeye.com 2012.11.26 28 1 -0.68 10 0.28 14 0.06 15 0.28 16 0.14 2 -0.68 27 0.28 28 0.45 29 -0.28 3 -0.56 30 0.42 31 -0.14 32 0.56 33 0.71 35 0.28 36 0.28 37 0.28 38 0.56 4 -0.57 5 -0.43 6 -0.56 67 0.4 68 0.06 69 0.4 7 -0.57 72 0.15 8 -0.56 9 -0.56 Count Effective Rotor 7 1.9.0 OEChem ncbi.nlm.nih.gov 2012.11.26 8 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.3 OEShape openeye.com 2012.11.26 18 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 acceptor 3 38 40 41 hydrophobe 5 10 12 16 19 22 rings 5 5 29 30 31 33 rings 5 8 9 35 36 38 rings 6 10 11 12 13 17 18 rings 6 11 13 14 15 20 21 rings 6 14 15 23 24 26 27 rings 6 6 32 34 35 36 37 rings 41 12 9 3 0 0 0 0 1 1