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1.5768 1.3688 -0.4674 2.0566 0.1731 -0.6514 -0.1948 0.6296 0.4456 1.0211 0.6506 1.4015 -0.0167 0.4161 -2.5508 -1.0631 -0.4732 -1.9783 -2.4879 -1.9934 0.2926 -1.6871 -1.7248 2.5128 2.1607 2.0625 2.9201 2.1251 0.2764 -1.1494 1.9549 1.1605 0.6934 0.3599 1.5957 0.7745 1.9248 0.4313 2.0305 0.4834 -0.9098 -0.2995 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 035034FD00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 137.8835 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.61 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10 15 18202845465450963107 10162869 55 18411133659263436943 10165383 225 17131834309655919358 10693767 8 9799151647008159748 10939801 23 18340768234552712332 11524674 6 14923947864559314217 11991303 11 14764333981779617964 12236239 1 18410573976572390919 12422481 6 18193838128836370708 12596602 18 18411699863741927706 13560911 43 18335426781221625193 13782708 43 16153422844131890163 14251764 18 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2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 338.8 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 105 52 248 102 182 157 169 50 238 243 199 111 163 281 29 2 65 148 287 194 257 160 265 139 40 96 237 147 165 173 159 215 153 121 271 263 172 10 128 114 101 141 283 178 89 277 126 124 34 25 208 170 77 293 264 161 37 24 115 54 256 67 174 106 143 262 6 189 156 137 228 260 298 41 132 33 70 125 202 171 200 87 80 15 47 267 280 187 113 12 296 142 177 162 217 123 164 122 270 85 253 39 154 69 14 64 235 55 119 292 211 166 261 276 129 198 82 295 117 16 284 155 158 38 20 259 167 62 74 274 66 81 17 250 134 286 213 36 212 179 190 83 108 204 185 268 197 191 92 86 94 130 60 224 180 51 196 3 112 175 209 289 44 27 216 236 31 288 49 249 73 91 76 203 107 251 242 245 68 184 57 43 135 244 72 241 240 131 35 9 176 272 90 13 192 32 23 75 205 290 152 239 21 252 46 78 118 151 229 145 278 206 100 19 98 138 71 255 282 195 84 42 104 97 58 232 273 285 146 110 218 207 7 95 188 103 79 140 4 120 201 63 133 193 210 291 11 109 149 234 8 30 45 294 214 168 144 28 254 222 56 22 266 150 230 183 219 93 116 247 279 88 5 48 220 127 26 246 186 223 258 231 59 221 18 269 297 226 233 225 136 275 181 227 61 99 53 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 43 1 -0.57 10 -0.2 11 0.44 12 0.62 13 -0.14 14 -0.14 15 0.08 16 -0.15 17 -0.18 18 0.08 19 -0.15 2 -0.36 20 -0.15 21 0.03 22 0.28 23 -0.15 24 -0.15 25 0.08 26 0.08 27 0.08 28 0.28 29 0.28 3 -0.36 30 0.28 31 0.28 32 0.1 33 0.1 34 0.1 35 0.1 36 0.1 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 47 0.15 48 0.15 5 -0.36 6 -0.36 7 -0.51 8 0.05 9 -0.2 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 11.6 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 6 13 15 16 18 19 20 rings 6 21 23 24 25 26 27 rings 31 0 0 0 1 1 0 0 1 1