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2.4293 0.2505 -0.3111 -0.9196 0.8546 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.05.21 042F766500000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 103.7733 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.706 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10391435 84 18338504275802039594 105312 117 13912615918037263584 10904742 38 11815352429255712443 10928967 22 18059293283020913263 11112241 14 10086827860735924755 11135609 201 10665219333739585463 11370993 144 11383845852339307360 117089 54 18191595348507657571 11763715 3 18265918967354330148 11809386 21 18338513024297000298 12107183 9 18270699657560647737 12422481 6 17131569266026695199 12633257 1 15769496542482151853 13103583 49 16988289780129381567 1361 4 18411703180206168870 1361 87 17823413980400401827 13690498 29 18040432205218879479 13782708 43 18131069278530332982 14114211 68 16226307267616198419 14150023 24 17693943986390325081 14211702 104 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46194498 28 17460593873037346029 484985 159 18411140208655929315 5309563 4 18340766065499074495 5486654 36 18273500061377739337 58260988 647 18054768836772294679 613672 6 18195219304509180025 6431902 208 18412261731590690302 6669772 16 17547295965663104940 6673363 416 18343313574750762044 7970288 3 18268429212371257407 9980921 52 17481979447978405831 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 529.85 15.96 4.55 1.42 20.34 0.98 -0.12 -18.97 -2.28 -2.84 0.76 -2.07 -0.15 0.84 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1143.335 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 290.2 Conformer RMSD 7 2012.05.21 0.8 Diverse Conformer ID List 6 2012.05.21 1 162 275 41 121 118 139 231 27 134 114 85 70 159 87 142 43 248 106 150 192 166 270 40 82 61 136 245 81 230 80 138 52 25 221 219 191 182 252 110 117 37 258 234 64 189 263 201 209 149 202 33 163 251 89 24 238 95 90 198 7 48 254 124 257 14 69 240 183 167 241 112 205 174 147 152 45 59 127 250 131 35 42 193 128 273 126 224 266 9 242 214 154 68 196 12 73 260 140 278 20 79 184 99 200 160 187 22 210 113 177 111 232 11 144 153 129 74 132 155 63 38 268 56 135 158 115 119 76 261 186 199 13 83 271 246 185 4 32 3 72 108 244 102 194 8 130 96 226 66 269 105 208 151 215 57 169 172 21 274 179 262 213 235 203 62 107 92 19 207 75 206 195 77 237 223 165 190 47 249 39 58 123 50 211 255 26 178 60 148 116 145 67 10 276 91 175 46 222 122 180 228 227 109 161 2 5 133 15 146 120 181 233 216 212 53 104 88 259 137 6 220 44 156 188 30 217 168 265 279 86 16 267 239 31 97 157 218 100 17 141 78 18 171 125 197 173 28 229 23 54 34 176 51 49 55 164 98 236 93 243 225 253 84 101 94 36 272 264 204 71 143 103 65 280 247 170 29 256 277 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 36 1 -0.36 10 0.64 11 0.1 13 -0.15 14 -0.15 15 0.41 16 -0.15 17 -0.15 18 -0.15 19 0.08 2 -0.81 20 0.31 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.28 3 -0.84 4 -0.87 40 0.4 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 -0.62 50 0.15 6 0.27 7 0.27 8 0.37 9 0.37 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.2 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 1 acceptor 1 2 cation 1 3 cation 1 4 donor 3 4 5 15 cation 6 11 13 14 16 17 19 rings 6 2 3 6 7 8 9 rings 6 20 21 23 24 25 26 rings 6 5 15 18 20 21 22 rings 27 1 0 1 0 0 0 0 1 2