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17895187831982078723 11135609 99 9439410142934788048 11796584 16 10879991346413667918 12655364 74 17632574955112318361 14790565 3 18340482284351597526 14932701 244 18187368722741002873 15183329 4 13398643744493500242 15338160 23 18336552608124001613 15347590 135 18041281053533148027 15575132 122 18342172241727724656 16708801 149 17908398300364085848 17899979 19 18342455963653196665 18393751 57 18411422766123589319 22956985 138 17249224948248472867 23398203 216 17840036143353474057 2747138 104 18114474451857177250 3383291 50 8286200544147400109 3418910 222 17822588199717158260 4144715 1 18189905223099992458 4394409 98 10015320013008690537 4616759 239 17676485089974773258 5104073 3 17895464822659894258 550186 72 18410569617291297125 5718773 13 7997432502952465082 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 643.37 19.64 6.57 1.7 31.24 9.4 0.16 6.64 6.81 -5.06 -0.03 -2.12 0.19 2.94 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1356.544 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 362.9 Conformer RMSD 7 2012.02.08 1.2 Diverse Conformer ID List 6 2012.02.08 1 83 72 64 95 103 54 8 187 161 26 147 127 117 176 175 91 41 182 116 35 102 101 157 132 185 151 78 119 134 112 43 118 19 51 125 158 162 62 148 70 96 178 153 186 109 159 87 156 77 31 100 120 166 145 67 168 30 179 110 74 163 21 135 73 81 133 68 121 183 66 106 75 42 144 76 90 174 18 139 181 171 20 38 59 80 146 184 82 97 128 138 93 169 14 167 137 105 92 24 114 10 154 58 63 130 124 13 88 84 47 2 98 71 79 45 126 160 122 65 32 164 49 15 155 7 177 69 113 89 140 34 86 53 129 6 16 4 94 17 104 141 173 28 107 172 165 29 9 111 60 136 55 99 46 142 22 108 85 11 131 33 50 40 150 27 44 123 5 48 52 36 115 170 37 25 152 149 23 180 3 56 57 39 12 143 61 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 40 1 -0.36 10 0.27 11 0.27 12 0.41 13 0.41 14 -0.14 15 0.48 16 -0.15 17 -0.15 18 0.41 2 -0.81 20 0.31 21 0.37 22 -0.15 23 -0.15 25 0.08 26 0.27 27 -0.15 28 -0.15 29 -0.15 3 -0.81 30 -0.15 31 0.27 32 0.27 33 0.28 4 -0.62 46 0.15 47 0.15 5 -0.62 50 0.4 51 0.15 52 0.15 57 0.15 58 0.15 59 0.15 6 -0.87 60 0.15 7 -0.81 8 0.27 9 0.27 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 11 1 1 acceptor 1 2 cation 1 3 cation 1 6 donor 1 7 cation 3 4 5 15 cation 3 4 6 18 cation 6 14 16 17 22 23 25 rings 6 19 20 27 28 29 30 rings 6 2 3 8 9 10 11 rings 6 4 5 15 18 19 20 rings 33 0 0 0 0 0 0 0 1 8