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Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 40.619 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10688039 33 18259985963776043685 11456790 92 18340783602551742833 12236239 1 18202283628142238171 12516196 113 18341610447036181459 12760667 363 18410854343515942054 12788726 201 18335130947857261082 12977781 61 17485941734941990756 13004483 165 18412822490973354608 13533116 47 18410012148501829952 13590594 115 18411703197264868433 14117953 113 18202287991675952974 14251764 18 18131069355143373311 14347332 77 18337668603883582898 14840074 17 18272932730483875030 15183329 4 18202290220805969143 15198563 99 17968091958808923805 15276724 80 18411980269446179620 15439362 3 18050002487350397561 15849732 13 18202565094755640383 16087824 20 18338516319223640805 17492 89 18195526987809328046 18006028 8 18412544309998981739 21236236 1 18339361864348426633 21267235 1 18409452449934006470 21478907 32 18337670824060038408 21641784 216 18115323197482309108 21792934 111 18412254034661123544 21792961 116 17894622622089960295 22224240 67 9943808889640876029 23559900 14 18189052165553977688 25147074 1 18262536814158268020 283562 15 18263362503649335474 3004659 81 18040994055581616266 3178227 256 18337124449097679939 3411729 13 16414056686034655656 345986 75 18263911177326676531 350125 39 18411703162946873056 4073 2 17896043311398836794 463206 1 18339076116095859214 5104073 3 18268701720405157946 5171179 24 18129646599924476369 5219985 9 18413668015362503273 5969126 39 18411133597936830701 6009941 240 17458631137708452395 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 535.82 18.86 3.07 1.05 6.21 3.27 0.01 -11.94 -1.14 -1.1 0.03 1.14 0.05 -0.78 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1155.084 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 294.4 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 285 327 195 76 253 347 233 188 216 320 227 220 290 328 349 275 83 294 243 324 350 344 56 332 222 342 62 293 10 207 279 211 257 100 23 245 346 340 316 282 343 114 160 296 329 7 255 204 53 309 14 30 135 267 55 312 93 345 317 67 303 259 63 295 315 335 151 158 319 41 331 161 171 223 153 64 19 206 12 105 348 190 182 146 87 128 132 284 286 263 174 226 268 219 266 140 217 155 214 106 236 310 318 271 17 200 173 248 311 254 162 57 74 322 90 194 156 108 265 54 264 27 308 70 192 242 127 313 143 82 9 119 123 305 166 241 170 247 224 165 73 208 177 288 163 25 46 113 179 142 334 300 43 186 154 341 138 26 229 333 120 89 183 203 280 115 16 103 240 164 238 196 198 199 301 77 175 122 237 302 297 37 181 71 269 262 172 117 125 187 20 29 5 126 278 191 68 213 45 144 58 66 92 48 218 118 32 205 210 258 235 81 228 201 193 112 59 209 306 234 202 33 239 157 338 42 78 75 111 298 3 134 60 116 137 85 232 61 251 91 50 150 252 88 230 169 72 69 277 13 246 21 65 159 326 337 98 131 289 96 299 197 18 185 34 215 136 129 39 176 225 221 250 107 133 184 38 49 189 291 272 52 79 97 304 40 130 95 167 121 292 231 244 256 124 307 31 109 8 101 330 249 281 273 28 323 22 152 147 339 11 141 325 287 94 149 139 84 274 283 102 4 260 276 51 180 104 148 336 314 36 261 270 44 47 178 80 6 24 321 168 99 86 110 2 15 212 145 35 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 39 1 -0.18 10 -0.14 11 -0.14 12 0.3 13 -0.04 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.28 20 -0.01 21 0.54 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.18 3 -0.57 37 0.15 38 0.15 39 0.37 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 0.45 7 0.27 8 0.41 9 0.14 Count Effective Rotor 7 2.3.0 OEChem ncbi.nlm.nih.gov 2019.06.18 6.8 Features Pharmacophore 2 ImplicitMillsDean merged 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 8 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 donor 5 2 13 16 19 20 rings 6 10 11 14 15 17 18 rings 6 22 23 24 25 26 27 rings 6 4 7 8 9 10 11 rings 27 1 0 1 0 0 0 0 1 2