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PubChem ncbi.nlm.nih.gov 2010.09.21 02CBAF5800000001 Energy MMFF94 NoEstat 7 2.1.0 Szybki TK OpenEye Scientific Software 2019.06.18 109.0568 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 55.842 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10032420 55 17703217413176061633 11135926 11 18339641144965639975 11434127 23 17917716768551684964 12522641 33 18046613526948189973 12645989 146 18334017173213320172 13165053 137 18339923693283579508 13761468 95 18261661632524140335 13782708 43 18408041789263412776 14068700 675 17986113135699288047 14117953 113 18409728487370994047 15021287 119 17531247296553704886 15276724 80 18194400215838748412 15297060 5 18131641088568783091 15361156 5 17458353988280974956 15439362 3 17759793746177483517 16628084 112 18334856138950050346 19311894 1 18120366815964246407 19958102 18 18411132550281146598 21796203 349 17756179961057963385 354706 35 18120348996940345549 469060 322 18263942075896338475 5080951 261 18201709652780687796 5085150 59 18202280308243613046 531348 171 18188206490292568352 56638632 33 17910960467773995865 70634741 139 18268149941044916564 Shape Multipoles 8 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 794.25 17.56 6.3 1.84 41.06 3.98 -0.93 3.12 -1.37 -6.57 2.44 -2.35 -1.37 -1.25 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 1690.716 Shape Volume 7 2.0.4 Shape TK OpenEye Scientific Software 2019.06.18 445.5 Conformer RMSD 7 2010.09.21 1.2 Diverse Conformer ID List 6 2012.02.08 1 182 316 117 318 216 234 200 271 188 77 25 317 207 211 208 78 287 245 320 306 177 285 40 176 253 159 261 213 220 225 100 310 298 302 82 238 80 219 289 98 305 203 259 214 60 335 113 37 41 321 327 218 134 323 168 233 328 178 7 279 301 186 255 278 315 263 248 130 242 63 304 170 319 137 88 229 163 191 337 73 167 44 334 254 262 331 275 195 241 226 47 153 221 267 297 308 6 252 235 108 222 239 32 270 294 95 276 249 199 119 325 332 274 286 15 333 154 303 65 204 149 74 300 231 307 57 146 19 236 135 338 196 260 93 125 232 209 144 112 21 46 258 202 299 156 81 180 197 268 79 126 282 336 256 257 155 264 187 240 111 190 33 166 309 58 115 105 291 152 24 273 326 89 172 175 128 114 329 102 138 224 92 184 205 265 283 228 151 2 324 312 171 194 109 106 50 51 133 311 198 217 244 72 148 52 121 96 76 75 174 20 162 29 277 48 132 13 243 103 193 290 288 123 23 160 281 143 246 127 295 22 183 169 251 150 292 104 14 314 322 30 161 85 272 27 110 3 129 18 61 215 124 210 223 142 280 101 165 284 313 247 227 99 296 28 237 90 230 179 35 64 139 62 5 293 69 86 212 107 36 43 116 185 97 158 269 140 122 42 55 131 181 26 45 91 16 56 8 87 4 141 250 201 266 39 173 71 330 31 118 147 68 11 10 12 192 54 49 94 145 83 164 38 84 53 120 67 17 9 136 70 66 157 206 59 189 34 Charge MMFF94 Partial 2 2.3.0 OEChem OpenEye Scientific Software 2019.06.18 48 1 1.33 10 -0.42 11 -0.84 12 0.42 14 0.11 15 0.57 16 0.3 17 0.5 2 -0.65 20 0.48 21 -0.14 22 0.05 23 -0.15 24 -0.15 25 -0.3 26 -0.15 27 -0.15 3 -0.65 30 0.44 31 -0.15 32 -0.15 33 -0.04 34 0.1 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.01 4 -0.57 40 0.37 41 0.37 5 -0.28 58 0.15 59 0.15 6 -0.85 60 0.15 61 0.15 62 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.66 70 0.15 71 0.15 8 -0.23 9 0.31 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 11 1 11 cation 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 13 18 19 hydrophobe 5 5 33 37 38 39 rings 5 8 9 10 22 25 rings 6 21 23 24 26 27 28 rings 6 29 31 32 34 35 36 rings 7 1 6 7 12 14 15 16 rings 41 1 0 1 0 0 0 0 1 2