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17 17704076175207634753 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 566.03 22.93 2.94 1.61 32.09 2.53 0.32 -16.12 3.37 -5.8 0.7 0.23 -0.73 -0.08 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1219.788 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 308.2 Conformer RMSD 7 2012.11.26 1 Diverse Conformer ID List 6 2012.11.26 4 99 88 17 70 89 11 7 126 23 78 125 64 60 72 130 103 63 58 47 122 109 54 71 82 118 74 114 100 38 97 86 116 105 133 115 31 108 75 81 59 96 113 127 15 134 129 34 67 13 44 76 137 46 66 2 80 45 93 94 51 90 3 35 21 57 95 132 14 30 53 136 50 61 65 56 87 29 48 9 102 131 79 19 110 124 18 85 22 1 120 6 8 24 73 123 119 16 91 10 84 43 42 27 106 101 12 36 98 5 69 121 83 32 117 112 33 28 52 111 20 49 37 92 41 135 25 128 107 39 77 26 40 62 68 55 104 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.68 10 0.37 11 0.37 12 0.37 13 0.1 14 0.41 15 -0.15 16 0.16 17 -0.14 18 -0.15 19 0.16 2 -0.84 20 0.62 21 0.16 22 0.14 24 -0.14 25 -0.15 26 -0.15 27 0.42 28 -0.15 29 -0.15 3 -0.87 4 -0.62 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.62 50 0.15 51 0.15 54 0.15 55 0.15 56 0.4 6 -0.62 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 7.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 1 donor 1 2 cation 1 3 donor 1 5 acceptor 3 3 4 14 cation 3 4 6 20 cation 6 2 7 8 9 10 11 rings 6 23 24 25 26 28 29 rings 6 4 6 14 17 20 21 rings 6 5 13 15 16 18 19 rings 29 0 0 0 0 0 0 0 1 3