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7399639 24 18196920094737105862 9962374 69 18187640379955276347 9982175 49 18196920274429498230 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 709.88 16.54 4.73 2.48 31.53 0.2 -0.4 -2.38 -14.28 -6.17 4.74 -2.52 0.22 0.65 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1599.102 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 369.3 Conformer RMSD 7 2011.09.13 1 Diverse Conformer ID List 6 2012.02.08 1 43 50 92 59 15 58 95 68 64 85 74 117 90 127 120 18 116 88 70 110 91 44 67 107 124 122 65 103 80 86 113 78 105 89 87 84 96 118 79 52 123 60 94 100 66 83 54 36 62 39 49 99 46 69 51 63 112 98 104 129 93 25 97 128 61 106 17 35 31 53 108 75 82 109 73 76 48 57 119 81 3 28 16 41 71 125 11 37 77 55 56 72 111 45 7 5 42 114 4 8 12 126 9 121 10 33 115 6 30 26 101 2 23 38 34 21 32 24 27 102 29 40 19 47 22 20 14 13 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 52 1 -0.19 10 0.5 11 0.12 12 -0.14 13 0.57 14 0.63 15 0.18 16 0.53 17 -0.15 18 0.19 19 -0.15 2 -0.57 20 0.12 21 -0.15 22 0.05 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.57 30 -0.15 31 -0.15 32 -0.15 33 0.28 34 0.28 35 -0.15 36 -0.15 37 -0.01 39 0.15 4 -0.36 40 0.37 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.36 50 0.15 55 0.15 56 0.15 57 0.15 6 -0.28 7 -0.48 8 -0.55 9 -0.63 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 1 9 acceptor 5 6 22 35 36 37 rings 6 11 15 17 21 23 26 rings 6 12 18 19 27 28 31 rings 6 20 24 25 29 30 32 rings 6 4 5 25 29 33 34 rings 6 7 9 11 14 15 16 rings 37 1 0 1 0 0 0 0 1 3