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0.8217 0.215 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2012.01.18 034E38AA00000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 69.9485 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 45.754 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 11244481 83 17317893808351127842 11578080 2 14780700259941001908 12156800 1 17614254707511861298 12422481 6 18199765651639865624 12633257 1 17750776925915651155 12788726 201 18408036300068459336 128993 33 17182218556907375389 13402501 40 18412543180596890317 13726171 33 17825409606504680036 144659 178 18271254819652820849 15238133 3 18187088377393308350 15721738 202 12685092554023674421 17093844 170 18410855464787483320 17357779 13 18343581833188851830 20511986 3 17131255956826161012 21298829 104 17989209226803611129 21475661 188 18334858325240572725 24893992 56 18187365416480997043 3052486 1 18115581526990816116 338550 245 18411423877733986309 59755656 215 18341328899345947509 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 552.51 11.09 3.81 1.69 10.63 1.07 -0.6 1.52 0.26 -0.8 0.13 -0.27 -0.46 1 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1156.252 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 313.6 Conformer RMSD 7 2012.01.18 1 Diverse Conformer ID List 6 2012.02.08 1 263 201 181 130 96 134 31 305 67 133 115 205 266 163 35 107 119 187 289 37 218 161 169 150 307 173 192 240 180 124 337 313 290 340 57 135 168 23 129 113 114 296 21 269 275 48 298 12 145 128 136 316 155 213 118 86 334 258 154 8 72 278 116 41 76 326 93 95 131 62 178 65 89 195 179 120 83 126 247 250 53 97 206 13 158 315 233 188 311 232 18 127 125 345 26 238 314 267 322 122 40 259 241 94 208 54 245 105 49 343 246 216 104 60 199 249 2 207 25 144 270 59 153 29 293 197 253 282 10 339 297 338 285 109 237 331 280 317 333 265 347 309 61 157 71 147 320 328 288 336 20 302 46 171 80 132 301 341 252 191 310 286 234 52 215 47 295 318 30 321 198 186 44 264 68 27 172 165 167 335 220 256 139 292 242 225 45 50 175 308 69 79 102 66 7 73 239 268 82 196 306 103 149 9 5 304 58 92 324 159 281 146 319 312 100 342 184 64 212 283 36 137 90 228 138 262 227 325 38 294 160 254 24 164 323 346 121 77 117 70 257 272 43 210 108 274 11 174 17 28 332 141 211 185 123 224 170 111 223 19 193 32 231 183 251 329 34 255 15 182 202 101 299 63 277 156 287 16 261 189 226 99 229 300 221 273 140 235 214 14 81 87 78 230 152 91 248 148 143 327 276 203 330 219 112 142 303 284 110 39 88 190 33 75 151 244 4 162 177 209 3 291 106 85 204 56 243 166 279 200 194 236 344 84 222 176 98 22 74 271 51 42 260 6 217 55 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 37 1 -0.08 10 0.2 11 0.04 12 0.23 13 0.57 14 0.34 15 -0.15 16 -0.15 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 0.08 21 0.03 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.29 27 0.28 28 0.14 3 -0.57 35 0.37 38 0.15 39 0.15 4 -0.36 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.73 6 -0.57 8 0.18 9 0.3 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 10 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 9 1 2 acceptor 1 28 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 5 1 6 10 11 12 rings 6 11 12 15 16 18 19 rings 6 17 20 21 22 23 24 rings 28 0 0 0 1 0 1 0 1 4