84290 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 8 8 8 7 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 4 4 4 5 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 12 14 33 14 12 13 30 6 7 15 16 8 17 18 9 19 20 10 21 22 12 23 24 11 25 26 27 28 29 14 31 32 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 5 10 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 1.634 3.9082 5.8469 2.6606 -2.2395 -3.4503 -0.9443 -4.7398 0.2678 -5.9799 -7.2531 1.5728 4.0211 4.6955 -2.3755 -2.1672 -3.3047 -3.5402 -0.8206 -1.0056 -4.8879 -4.6346 0.3292 0.1692 -6.1186 -5.8199 -8.1049 -7.4665 -7.1639 2.5075 4.0264 4.5756 4.3696 0.8661 -1.6274 -0.5622 0.5183 0.0976 0.1537 0.4172 -0.2037 0.3283 -0.1861 -0.6092 0.6038 0.7341 -0.5303 0.8098 -0.902 -0.5433 1.1587 -0.2814 1.4227 0.4967 -1.2021 -0.6736 1.0525 0.8223 -0.8546 -0.5761 0.0574 -1.6301 0.2752 1.4556 1.1308 -2.4362 1.2197 -0.0207 0.4834 -0.8352 -0.5275 0.4069 0.2201 -0.3354 -0.7043 0.5607 -0.1557 0.0216 -0.4001 0.0664 -1.3503 -0.9734 1.241 0.8363 1.0571 0.6547 -1.1667 -0.7782 -1.146 -1.5217 0.9682 1.4152 0.5307 -0.9972 -0.54 -1.8097 0.4223 -1.255 0.2879 Conformer ID 11 2.1 PubChem ncbi.nlm.nih.gov 2009.12.11 0001494200000001 Energy MMFF94 NoEstat 7 1.7.2 Szybki openeye.com 2012.11.26 5.8773 Feature Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 40.666 Fingerprint Shape 2 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 10354089 29 15770061635434128989 117890 112 11167946857400405587 12714333 28 8286200548088517143 12815109 37 12967130510382795699 13533116 47 18273216365829031218 14123238 8 11386364851011468981 1420 363 16805327699815050793 14251718 22 15574714694767488855 14251732 16 11023812990764974237 14251764 18 17703789249463900473 14251764 46 12612750220321810361 15242439 84 15502378945699454925 17834072 33 18260831522434759429 17834072 8 16225766324499687843 17834076 25 17346882256444978885 20621476 8 17095518471256093421 20645477 70 18187929443817445478 20767249 213 11455889165774077623 21130983 4 11527948971773124939 22224240 67 15769766958113059646 23035841 295 17603304865164759003 23402539 116 17632573856111736533 23557571 272 15213294193094088383 29717793 49 17675927599130447965 42788 4 18187365437307155805 4990 188 17022904532154188370 5104073 3 16844723283085244459 542803 24 8214145144710782981 57483677 66 18259703415310553803 8209 1 16515402975596057245 Shape Multipoles 8 1.8.3 OEShape openeye.com 2012.11.26 265.52 16.93 0.96 0.85 15.09 0.21 0.07 5.23 0.69 -0.98 0 -0.04 -0.1 -0.16 Shape Self Overlap 7 2.1 PubChem ncbi.nlm.nih.gov 2012.11.26 492.792 Shape Volume 7 1.8.3 OEShape openeye.com 2012.11.26 166.1 Conformer RMSD 7 2009.12.11 0.8 Diverse Conformer ID List 6 2012.02.08 1 292 137 133 136 181 313 365 69 237 225 253 88 32 79 336 128 350 117 100 81 201 185 357 6 367 26 220 366 305 55 39 314 48 180 362 131 296 52 207 124 214 64 318 141 19 164 104 178 53 108 103 84 70 311 14 370 60 49 115 175 51 338 372 75 270 331 364 121 85 170 173 46 210 283 63 302 87 290 209 42 250 80 110 28 337 342 41 205 9 98 306 139 312 241 371 7 299 361 263 256 310 213 29 260 182 369 71 208 74 172 179 94 36 188 346 35 294 12 3 280 258 68 252 304 171 5 95 153 330 335 320 363 150 289 278 67 38 316 184 255 323 368 47 30 235 113 183 322 155 86 373 54 23 21 358 146 18 345 89 76 319 105 62 267 301 50 231 279 240 22 118 257 147 130 211 187 190 326 91 223 228 160 189 152 192 2 66 265 206 324 273 82 17 43 355 44 40 262 107 321 145 96 254 142 31 156 157 264 57 236 215 8 99 222 344 276 341 300 11 297 287 161 356 78 20 286 251 285 295 138 56 111 33 61 354 198 261 4 199 274 162 134 269 284 154 232 163 308 148 143 16 123 27 177 83 73 329 197 132 196 247 315 224 242 10 239 332 129 233 159 259 202 347 360 90 144 351 158 281 149 219 221 34 293 176 298 248 343 174 140 135 282 277 120 168 102 339 122 266 15 226 327 25 359 13 125 245 24 166 127 340 288 191 65 243 238 109 167 37 119 291 218 200 328 101 193 106 217 307 203 126 325 227 272 353 59 165 151 92 230 97 93 204 72 309 45 186 268 212 229 116 194 333 275 244 352 234 317 303 249 348 169 58 216 195 114 349 246 112 77 334 271 Charge MMFF94 Partial 2 1.7.6 OEChem openeye.com 2012.02.08 10 1 -0.57 12 0.57 13 0.36 14 0.66 2 -0.65 3 -0.57 30 0.37 33 0.5 4 -0.73 9 0.06 Count Effective Rotor 7 1.7.6 OEChem ncbi.nlm.nih.gov 2012.01.18 9 Features Pharmacophore 2 ImplicitMillsDean merged 1.8.1 OEShape openeye.com 2012.02.08 8 1 1 acceptor 1 11 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 donor 3 2 3 14 anion 3 5 7 9 hydrophobe 3 6 8 10 hydrophobe 14 0 0 0 0 0 0 0 1 2