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Showing structure for #
440938 -OEChem-10201904513D 43 44 0 1 0 0 0 0 0999 V2000 1.5407 -3.6561 -0.1166 P 0 0 0 0 0 0 0 0 0 0 0 0 0.4456 0.4639 0.0876 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4452 1.8304 0.1189 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0048 1.1630 -0.4196 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9477 3.6961 0.4867 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1869 4.0649 -0.4740 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3002 -2.0912 -0.4577 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6524 -3.6841 1.4965 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0644 -3.9019 -0.5993 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5297 -4.5955 -0.7062 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5956 -0.4931 2.6135 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7048 1.3409 0.1368 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1821 2.7290 -0.2337 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7729 0.2497 -0.3956 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7041 2.8782 0.1274 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.1144 1.6898 -0.3772 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2102 -1.1385 0.0610 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3338 0.8489 -0.2252 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9630 0.0883 0.7565 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6011 0.6206 -1.5722 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8662 -0.9088 0.3883 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6855 0.3233 2.2045 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5047 -0.3764 -1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1371 -1.1413 -0.9601 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8018 1.2673 1.2269 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3421 2.9381 -1.2986 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7487 0.2528 -1.4939 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5877 2.9953 1.2114 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1324 1.6983 -1.4748 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1919 -1.1979 1.1543 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2201 -1.3641 -0.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9276 1.2193 -1.3874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8810 3.5662 0.2462 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2828 3.9811 -1.4381 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1350 1.2177 -2.3504 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3645 -1.5132 1.1418 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4395 1.3693 2.4133 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5565 0.0745 2.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7191 -0.5545 -2.9900 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 -1.9172 -1.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7318 -4.5494 1.9516 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4266 -4.8133 -0.5817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7404 -1.3929 2.2745 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 1 9 1 0 0 0 0 1 10 2 0 0 0 0 2 14 1 0 0 0 0 2 16 1 0 0 0 0 3 16 1 0 0 0 0 3 18 1 0 0 0 0 4 12 1 0 0 0 0 4 32 1 0 0 0 0 5 13 1 0 0 0 0 5 33 1 0 0 0 0 6 15 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 8 41 1 0 0 0 0 9 42 1 0 0 0 0 11 22 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 14 1 0 0 0 0 12 25 1 0 0 0 0 13 15 1 0 0 0 0 13 26 1 0 0 0 0 14 17 1 0 0 0 0 14 27 1 0 0 0 0 15 16 1 0 0 0 0 15 28 1 0 0 0 0 16 29 1 0 0 0 0 17 30 1 0 0 0 0 17 31 1 0 0 0 0 18 19 1 0 0 0 0 18 20 2 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 23 1 0 0 0 0 20 35 1 0 0 0 0 21 24 1 0 0 0 0 21 36 1 0 0 0 0 22 37 1 0 0 0 0 22 38 1 0 0 0 0 23 24 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 440938 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 149 391 402 180 240 42 218 199 207 269 326 175 298 373 242 432 423 411 202 150 265 69 144 181 223 246 66 172 47 330 293 71 257 287 319 197 224 129 194 360 113 334 126 404 415 401 368 384 147 226 217 321 127 2 258 418 205 90 398 434 213 203 365 379 359 294 247 241 22 311 436 12 378 235 399 343 431 215 33 282 299 413 313 272 395 152 403 396 350 424 11 323 125 355 74 362 145 139 425 151 158 280 329 302 98 256 136 338 410 383 248 72 370 99 347 264 80 290 297 23 212 414 372 198 165 182 102 221 49 406 87 14 371 351 315 188 361 310 309 31 138 335 91 84 388 171 430 155 353 214 303 143 160 8 409 369 183 316 289 349 48 196 254 324 15 283 281 337 422 429 28 428 243 189 250 421 36 433 345 21 128 346 170 154 231 46 167 419 40 193 244 131 400 179 285 88 267 142 9 176 163 119 52 6 122 57 427 307 168 25 208 308 54 251 19 364 288 312 266 55 45 277 296 62 420 206 38 389 109 352 148 270 331 115 435 233 13 394 187 325 317 92 273 161 405 354 229 105 382 65 408 106 237 4 178 53 252 374 416 279 336 356 344 328 118 108 44 262 201 236 34 385 133 200 173 159 107 186 10 295 184 261 174 85 162 276 392 232 86 132 51 275 41 390 97 245 32 239 318 278 305 3 111 211 63 437 60 156 357 253 70 412 292 104 30 386 73 16 17 304 185 366 68 121 230 77 320 220 333 93 130 164 301 438 89 120 339 274 210 59 300 96 234 228 20 103 367 157 291 397 271 332 7 284 18 249 195 358 177 137 322 24 190 238 79 204 75 116 101 387 153 260 114 407 124 363 82 35 43 192 5 268 375 81 141 377 83 417 61 78 94 64 110 219 426 58 166 117 76 216 209 112 191 95 381 39 327 100 341 50 348 56 314 135 263 393 376 227 29 222 67 259 225 342 27 123 140 26 255 380 306 37 134 286 169 146 340 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 34 1 1.51 10 -0.7 11 -0.68 12 0.28 13 0.28 14 0.28 15 0.28 16 0.56 17 0.28 18 0.08 19 -0.14 2 -0.56 20 -0.15 21 -0.15 22 0.42 23 -0.15 24 -0.15 3 -0.36 32 0.4 33 0.4 34 0.4 35 0.15 36 0.15 39 0.15 4 -0.68 40 0.15 41 0.5 42 0.5 43 0.4 5 -0.68 6 -0.68 7 -0.55 8 -0.77 9 -0.77 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 7.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 16 1 10 acceptor 1 11 acceptor 1 11 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 8 acceptor 1 9 acceptor 4 1 8 9 10 anion 6 18 19 20 21 23 24 rings 6 2 12 13 14 15 16 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 5 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 1 > <PUBCHEM_CONFORMER_ID> 0006BA6A00000001 > <PUBCHEM_MMFF94_ENERGY> 36.4371 > <PUBCHEM_FEATURE_SELFOVERLAP> 81.295 > <PUBCHEM_SHAPE_FINGERPRINT> 11578080 2 17415244314292568833 11582403 64 16813145308797719541 12539773 59 17560234700950111391 12553582 1 17979075985512642967 12788726 201 17254837473238053418 13032168 30 17626945623107319215 13052359 8 17689423215293007940 138480 1 18339638915213358527 13911987 19 18190471634823097420 14251757 5 17115806414213203710 14844126 61 17183900268722404626 17138139 8 17052149574564263999 19591789 44 18338520854127986390 19930381 70 18409165502773334735 20028762 73 18057037132674531822 20101258 96 17836093269149819302 23598288 3 17400671236515994582 238 59 18263067963624852687 7097593 13 18199480865512680473 81228 2 17183335124235145968 > <PUBCHEM_SHAPE_MULTIPOLES> 439.07 6.53 5.5 1.56 3.03 5.04 0.77 -0.3 -0.94 -6.67 -0.39 1.84 0.3 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 898.221 > <PUBCHEM_SHAPE_VOLUME> 254.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xad453c6c>
