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Showing structure for CHEM026000: beta-Chamigrene
29073 -OEChem-10012102433D 39 40 0 1 0 0 0 0 0999 V2000 0.1775 -0.2649 -0.0587 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6351 -0.9331 -0.0147 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6067 -0.0916 0.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5281 -0.3378 1.3339 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7608 -1.0490 -1.0440 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3646 1.2294 -0.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6828 1.3799 0.4731 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3054 2.0250 0.4261 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2392 -1.0516 -1.4393 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6374 -2.3630 0.5830 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9291 0.2914 1.3373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2304 -0.7495 -0.9025 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7674 -0.1253 0.1586 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2024 1.8469 -1.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2305 0.1932 0.2383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6181 -0.5167 0.8243 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3043 -0.1559 1.9207 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0672 0.1289 2.1255 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6453 -1.3886 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6604 -2.1292 -0.8962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4675 -0.8630 -2.0840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1755 1.4810 -0.5015 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3118 1.9167 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4152 3.0565 0.0689 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8905 2.1032 1.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2794 -1.3958 -1.3963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6908 -1.7782 -2.0482 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2352 -0.0992 -1.9773 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3152 -2.3712 1.6288 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9988 -3.0515 0.0235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6490 -2.7876 0.5653 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8513 1.3850 1.3525 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4316 -0.0027 2.2671 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8674 -1.0592 -1.7271 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8713 1.3504 -2.1962 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0048 2.8943 -1.7129 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7721 -0.1259 -0.6584 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3773 1.2724 0.3498 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6832 -0.3105 1.0984 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 7 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 11 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 12 1 0 0 0 0 5 20 1 0 0 0 0 5 21 1 0 0 0 0 6 8 1 0 0 0 0 6 14 2 0 0 0 0 7 8 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 24 1 0 0 0 0 8 25 1 0 0 0 0 9 26 1 0 0 0 0 9 27 1 0 0 0 0 9 28 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 13 2 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 29073 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 4 6 5 8 2 3 7 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 0.14 11 0.14 12 -0.29 13 -0.28 14 -0.3 15 0.14 34 0.15 35 0.15 36 0.15 5 0.14 6 -0.28 8 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 3 2 9 10 hydrophobe 6 1 2 3 6 7 8 rings 6 1 4 5 11 12 13 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 15 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 0000719100000004 > <PUBCHEM_MMFF94_ENERGY> 37.8481 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.224 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 18260822756374950552 10353120 184 17749671800992634973 10863032 1 17060344062531311574 10980938 120 18341894095181908921 11067466 332 17822014198601633494 11086676 242 18337674096513693472 12326174 3 18411420613795685210 12423570 1 12795541584650573800 12491281 212 17917160505751040896 13172582 1 18337386136173223942 13538477 17 17203598320096669911 13571099 22 17703796898858553639 14817 1 15648435931106968753 14993402 34 18130239167670878247 15490181 8 17833554874399301332 15775835 57 18129665334460414649 15881359 60 17414410824016206461 161256 15 18336827494230340700 16945 1 18412255147030817753 18186145 218 18342179934425647475 21501502 16 18117840997531598528 22344851 262 18339075024872894333 22802520 49 17898275122355052677 23419403 2 17753581617238667630 23493267 7 15984557726692597581 23526113 38 17096102302486121547 2748010 2 18051109416485952646 3286 77 17168420584196391019 5084963 1 16056047818011634651 528886 8 18265883829956680224 5337951 7 17821737155962464179 63268167 104 18341331166671649624 7364860 26 17632301181032164398 77492 1 18060413651199418083 81228 2 17605557639266685533 > <PUBCHEM_SHAPE_MULTIPOLES> 308.69 4.71 1.98 1.39 3.77 0.15 0.17 -0.13 -0.66 -1.39 0.19 -0.02 0.02 0.08 > <PUBCHEM_SHAPE_SELFOVERLAP> 630.801 > <PUBCHEM_SHAPE_VOLUME> 178.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM026000: beta-Chamigrene
