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Showing structure for CHEM043877: Penicilloinsäure
98994 -OEChem-10191918173D 44 45 0 1 0 0 0 0 0999 V2000 2.5624 -1.4951 -1.0396 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8051 2.4343 -0.0286 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9541 2.6762 1.2798 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6072 -3.1226 -0.6257 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7694 -4.0012 0.9388 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4130 0.1955 1.9460 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3119 0.0961 1.0873 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 -0.6343 0.1259 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2715 0.1902 -1.1436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5022 0.5181 0.3446 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0364 -1.2887 0.6942 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5559 -1.5950 0.8513 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2460 1.0906 -1.8470 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5825 0.1574 -1.9293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 1.9798 0.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2596 -3.0190 0.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1656 0.1924 0.7428 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8488 1.1082 -0.2546 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3421 0.9232 -0.3090 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8846 0.0020 -1.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1549 1.6760 0.5270 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2679 -0.1696 -1.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5382 1.5042 0.4767 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0947 0.5813 -0.4091 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3794 -0.0051 0.7517 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6416 -1.9757 1.2973 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4704 0.1521 2.0924 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2779 -1.5447 1.9116 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3141 1.1961 -1.2840 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6471 2.1016 -1.9842 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9973 0.7123 -2.8458 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 1.1600 -2.0926 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3512 -0.4331 -1.4175 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4367 -0.2805 -2.9244 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1319 -0.6112 -0.8844 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9467 3.3928 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6066 2.1396 0.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4302 0.9869 -1.2614 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7650 -4.0567 -0.8800 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2486 -0.5894 -1.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7316 2.3959 1.2217 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7013 -0.8886 -1.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1821 2.0884 1.1275 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1717 0.4474 -0.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 36 1 0 0 0 0 3 15 2 0 0 0 0 4 16 1 0 0 0 0 4 39 1 0 0 0 0 5 16 2 0 0 0 0 6 17 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 17 1 0 0 0 0 8 35 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 15 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 26 1 0 0 0 0 12 16 1 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 17 18 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 40 1 0 0 0 0 21 23 2 0 0 0 0 21 41 1 0 0 0 0 22 24 2 0 0 0 0 22 42 1 0 0 0 0 23 24 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 98994 > <PUBCHEM_CONFORMER_RMSD> 0.8 > <PUBCHEM_CONFORMER_DIVERSEORDER> 9 298 28 117 364 327 421 357 98 335 377 234 360 175 259 80 74 114 423 417 158 330 173 50 243 391 261 219 176 139 14 162 30 406 172 71 105 190 428 281 358 384 399 334 217 106 336 279 365 182 305 400 46 392 201 232 129 425 160 152 91 88 390 385 301 54 252 161 121 82 96 60 332 287 273 29 275 237 180 122 253 350 151 247 419 407 240 402 352 411 354 167 66 254 73 331 249 27 166 154 382 320 351 159 250 268 144 221 214 387 284 41 43 395 165 220 174 430 265 379 137 2 349 313 393 238 81 297 97 76 142 200 307 303 95 75 168 128 263 25 108 153 321 171 42 169 193 325 224 397 346 89 378 315 241 51 19 283 78 422 20 189 67 138 245 16 361 216 205 344 410 94 405 35 211 188 348 64 86 366 367 18 62 119 44 345 295 3 322 183 136 312 398 292 79 123 116 415 103 4 333 403 53 195 376 258 396 45 203 33 222 286 22 323 99 208 356 282 209 337 299 210 163 38 338 204 215 17 21 233 135 70 363 304 125 149 113 202 227 269 61 267 426 370 226 186 145 359 40 372 177 339 248 293 37 414 218 192 231 255 12 120 256 316 92 343 278 31 277 184 288 181 413 328 264 87 362 59 196 197 93 386 355 213 429 170 90 290 285 236 109 13 58 36 11 191 77 342 5 373 111 84 274 270 101 55 326 266 401 418 118 63 126 308 310 100 56 147 380 389 48 6 1 212 319 408 271 115 112 199 289 207 229 302 132 296 260 150 272 127 223 420 341 198 107 230 141 276 32 353 324 39 140 369 146 239 306 178 225 155 49 347 133 83 381 23 65 104 244 371 317 26 246 34 291 374 68 143 404 185 72 85 52 156 148 57 294 416 412 69 228 10 242 424 134 24 47 409 164 179 194 206 383 394 375 235 262 300 311 251 388 8 309 340 130 368 110 157 329 15 257 187 7 131 124 427 318 280 314 102 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 31 1 -0.46 10 0.33 11 0.5 12 0.36 15 0.66 16 0.66 17 0.57 18 0.2 19 -0.14 2 -0.65 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 27 0.36 3 -0.57 35 0.37 36 0.5 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.57 6 -0.57 7 -0.9 8 -0.73 9 0.23 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 13 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 donor 3 2 3 15 anion 3 4 5 16 anion 3 9 13 14 hydrophobe 5 1 7 9 10 11 rings 6 19 20 21 22 23 24 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 24 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 3 > <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> 2 > <PUBCHEM_CONFORMER_ID> 000182B200000009 > <PUBCHEM_MMFF94_ENERGY> 54.6634 > <PUBCHEM_FEATURE_SELFOVERLAP> 66.091 > <PUBCHEM_SHAPE_FINGERPRINT> 10090160 65 18187079525571180083 10498660 4 18335426793557049784 10764073 3 12543181847732048867 10930396 42 18119511161066195122 11140007 195 11242241944283491236 12730499 353 18336275569537070267 12892183 10 12901546853488458101 13955234 65 18190743033748457283 14528608 73 18412542098692412517 146900 427 18412269407029142241 15664445 248 15051435159193574554 15885798 251 9727639414156239303 1813 80 10447930568022984827 21728266 224 13335034828289966529 22149856 69 18189637003230199073 22393880 68 18343300332331782133 23557571 272 18052257598751867370 23559900 14 17095811996866824427 238 59 18341903939363249378 239999 70 18130505232579445319 3004659 81 17060340682339419292 3060560 45 18335703806416271710 314173 85 10015587194212803572 34797466 226 17846780728562464381 43658 37 18409729573195969922 474 4 18113625573056138541 53794403 172 18119814865474837500 59755656 520 18335131038315396070 633830 44 18273210893982453197 6442390 28 18335424594565929979 7808743 9 18044664332949254452 8509985 295 13984664737430372109 > <PUBCHEM_SHAPE_MULTIPOLES> 458.45 11.72 3.15 1.56 13.56 2.7 -0.3 -7.68 -3.25 -2.6 1 -0.86 -0.14 -0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 945.034 > <PUBCHEM_SHAPE_VOLUME> 263.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM043877: Penicilloinsäure
