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Showing structure for CHEM027504: Sesamolinol
4486828 -OEChem-09042105183D 47 51 0 1 0 0 0 0 0999 V2000 -1.3567 -1.2721 -0.9252 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0102 1.0001 0.9466 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3871 -0.9025 1.1877 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4131 -1.3013 -0.1603 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1561 0.9841 -0.3410 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6999 1.9836 -0.6656 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1846 -0.2326 -1.4445 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0586 -0.1105 1.1466 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0037 -1.1661 1.0095 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6283 -0.0138 -0.2753 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2293 -0.3669 0.5610 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5634 -2.0846 -0.0500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2682 1.1008 1.5856 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1074 0.2907 -0.2955 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0351 -0.7524 -0.2094 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5439 1.6247 -0.4010 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5794 -0.7324 0.5329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3750 -0.4242 -0.2320 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9069 1.9299 -0.4216 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7992 0.8808 -0.3354 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0390 0.5513 0.2627 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3162 -1.8459 0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5385 -0.4020 -0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2522 0.7241 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5293 -1.6731 -0.5199 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9974 -0.3882 -0.7948 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5218 2.5986 0.3246 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8298 -0.3828 1.8757 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2058 -1.7037 1.9425 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1031 0.7443 -0.8704 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3391 -0.3910 -0.5317 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2040 -2.6080 -0.6277 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2293 -2.8308 0.3971 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7392 2.0512 1.3196 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0980 1.0869 2.6677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7289 -1.7887 -0.1184 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8205 2.4340 -0.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2453 2.9566 -0.5025 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4782 1.4267 0.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9546 -2.8480 0.3582 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1433 -0.5269 0.6768 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1488 -0.6692 -1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0998 -2.5484 -0.8190 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5587 -1.1100 -1.6351 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8042 3.5924 -0.0336 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4325 2.0136 0.4878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9720 2.7085 1.2647 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 12 1 0 0 0 0 2 11 1 0 0 0 0 2 13 1 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 18 1 0 0 0 0 4 23 1 0 0 0 0 5 20 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 27 1 0 0 0 0 7 26 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 28 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 14 1 0 0 0 0 10 30 1 0 0 0 0 11 31 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 18 1 0 0 0 0 15 36 1 0 0 0 0 16 19 2 0 0 0 0 16 37 1 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 20 2 0 0 0 0 19 20 1 0 0 0 0 19 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 24 26 2 0 0 0 0 25 26 1 0 0 0 0 25 43 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 4486828 > <PUBCHEM_CONFORMER_RMSD> 1 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 449 219 446 52 619 936 74 840 880 715 144 323 621 686 382 31 877 111 673 865 32 630 378 293 98 268 659 124 649 917 814 774 342 881 967 562 169 146 660 175 457 581 392 346 888 154 638 740 35 45 586 559 365 598 935 118 254 237 504 264 628 695 247 669 225 158 127 726 86 125 968 39 290 22 329 65 561 69 17 785 941 547 217 152 398 631 426 14 534 752 914 737 921 405 19 132 674 368 731 769 72 706 277 384 229 857 310 965 335 176 453 371 280 548 102 291 59 440 196 91 347 121 413 394 495 311 27 137 38 798 149 70 434 43 605 211 911 613 517 476 15 732 675 524 430 315 458 516 396 46 403 250 11 488 672 884 50 571 460 725 819 575 159 103 276 464 412 318 54 135 75 812 155 454 81 109 7 424 12 959 513 604 336 242 60 116 505 851 355 539 755 66 157 658 525 683 710 801 82 99 648 397 294 587 565 21 253 459 526 36 55 616 8 189 3 78 167 208 216 298 131 232 804 9 33 728 199 48 908 543 438 307 142 502 30 768 34 782 348 193 963 37 400 603 645 972 285 61 776 147 707 168 13 130 23 540 10 810 521 377 5 228 720 114 20 339 470 133 388 206 73 370 535 25 375 173 245 243 56 178 333 309 2 274 218 262 77 301 68 204 6 26 85 4 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 32 1 -0.56 10 0.42 11 0.56 12 0.28 13 0.28 14 -0.14 15 -0.15 16 -0.15 17 0.08 18 0.08 19 -0.15 2 -0.56 20 0.08 21 -0.15 22 -0.15 23 0.56 24 0.08 25 -0.15 26 0.08 27 0.28 3 -0.36 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 43 0.15 44 0.45 5 -0.36 6 -0.36 7 -0.53 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 5.8 > <PUBCHEM_PHARMACOPHORE_FEATURES> 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 5 1 8 9 10 12 rings 5 2 8 9 11 13 rings 5 4 5 18 20 23 rings 6 14 15 16 18 19 20 rings 6 17 21 22 24 25 26 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 27 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 4 > <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> 3 > <PUBCHEM_CONFORMER_ID> 004476AC00000001 > <PUBCHEM_MMFF94_ENERGY> 99.8878 > <PUBCHEM_FEATURE_SELFOVERLAP> 61.592 > <PUBCHEM_SHAPE_FINGERPRINT> 10 15 12540700327165447474 10299344 5 18273497862660029155 10595046 47 18334292033370000457 11007060 377 18335143111515788859 11135609 187 18341893021677488144 11524674 6 16128370498322726695 11796584 16 14117503359610137119 11991303 11 17846773044507452199 12166972 35 18411421704422323620 12236239 1 18334293145808818935 12788726 201 17489594428791957568 13533116 47 17917993854641173542 13668630 136 17418096507394287102 13782708 43 17059761352124880543 14251752 14 18272087171587008646 14294032 229 15911666557392151683 14528608 73 18260266326419222530 14840074 17 15267345115094698021 14856354 85 17775005696348999407 14933364 13 18408886222229123597 15183329 4 18272655618998251192 15849732 13 18334859432819863639 16994733 274 17240759550090331133 18222031 100 14045743742530611112 18335252 98 18338519741415302947 18681886 176 18335978744684892513 20157964 124 18410575089812608028 21033648 29 17241052115231106456 21130935 74 9295283958856736469 21150785 3 18412265038446053986 21267235 1 18413107278298109475 21521721 280 18410016541720819171 221357 26 18411698773057870784 22224240 67 13840270294723007577 2297311 6 18343862196033004193 23198884 109 18187085035892784707 23424782 7 18261678176806566915 23516275 100 18041840757099144108 23522609 53 17987539085852823297 23559900 14 17131821114793797218 23569914 2 17174001644784700644 23576562 1 18269546316770348661 29717793 49 17775292638766265356 3004659 81 18342174437068092146 34797466 226 18342742909637143974 350125 39 18411696591631020929 4073 2 18040720315593547666 4098825 35 18410572881856650198 4325135 7 18333732407958753647 4340502 62 15140675869357894016 44317340 157 18059571434294114880 445580 167 18338228366849763405 5265222 85 18271805778325920855 53794403 172 17605004783024578164 559249 180 11024103253471742661 5758199 1 17313105237764857443 59682541 35 13695880237499109621 59755656 215 17846215523524327031 6328613 192 18411699889970757993 > <PUBCHEM_SHAPE_MULTIPOLES> 514.56 20.76 2.07 1.06 2.68 0.54 -0.18 4.48 6.73 -1.9 0.05 -0.73 0.03 0.31 > <PUBCHEM_SHAPE_SELFOVERLAP> 1143.774 > <PUBCHEM_SHAPE_VOLUME> 277.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM027504: Sesamolinol
