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153 18187648059304457523 4760202 170 13334743461539440950 5219985 9 17632573851136781249 54039377 194 18411982473270408429 5470011 282 18260267456154072276 58083652 198 16773497924807853161 5937810 71 12324504426393431167 6058803 2 15216078062426826485 636775 72 10807948055350240419 636775 8 18335425668861115967 9937071 3 18201719544201198487 9953998 17 14261630634668390909 9962374 69 17917137403813260205 9995097 26 18407761451735389973 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 621.01 39.51 2.12 1.49 48.26 0.5 0.14 28.99 -1.24 1.35 0.6 -0.3 -0.03 1.81 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1325.695 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 336.9 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 2 136 178 143 25 128 45 166 118 131 156 198 125 132 197 170 63 38 95 82 191 134 40 64 188 49 204 142 162 15 130 122 9 175 30 92 137 103 138 140 81 147 41 201 10 24 195 111 202 148 174 83 48 157 172 62 70 206 26 69 141 114 181 89 84 203 209 139 160 22 37 124 151 183 154 173 13 186 196 146 168 149 29 20 127 163 145 94 210 180 199 159 1 47 33 187 161 133 177 108 23 17 150 67 194 193 99 8 112 96 144 14 65 207 97 66 184 102 101 185 42 16 76 74 43 88 126 12 21 46 115 105 93 171 155 72 167 192 176 11 119 123 129 52 71 182 200 86 109 189 78 35 31 18 117 77 6 179 91 158 110 28 75 165 54 104 61 90 4 44 56 169 152 87 116 190 55 7 58 135 153 3 27 205 59 79 60 121 98 19 34 100 51 68 73 50 107 120 113 5 53 106 57 208 39 85 32 164 80 36 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 29 1 -0.57 18 0.69 19 0.12 2 -0.36 20 -0.15 21 -0.15 22 0.08 23 -0.15 24 0.27 25 0.27 26 0.3 27 0.3 28 0.27 29 -0.15 3 -0.57 30 0.28 31 0.57 32 0.06 4 -0.73 48 0.37 49 0.37 5 -0.55 50 0.15 51 0.15 56 0.15 6 -0.81 63 0.15 7 -0.66 8 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.4 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 1 6 cation 6 19 20 21 22 23 29 rings 6 6 7 24 25 26 27 rings 6 8 10 11 13 14 17 rings 6 8 9 10 12 13 15 rings 6 8 9 11 12 14 16 rings 6 9 10 11 15 16 17 rings 32 0 0 0 0 0 0 0 1 3