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Showing structure for BMDB0062273 (Cyclohexane)
8078 -OEChem-09042102123D 18 18 0 0 0 0 0 0 0999 V2000 -1.2838 -0.6910 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2404 0.7662 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0435 -1.4573 -0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0435 1.4573 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2404 -0.7663 0.2258 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2838 0.6911 -0.2257 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1821 -1.1746 -0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3588 -0.7314 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3129 0.8110 -1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1083 1.3025 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0460 -1.5425 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0739 -2.4771 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0459 1.5425 1.3195 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 2.4771 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3129 -0.8111 1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1083 -1.3026 -0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1821 1.1746 0.1742 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3590 0.7315 -1.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 7 1 0 0 0 0 1 8 1 0 0 0 0 2 4 1 0 0 0 0 2 9 1 0 0 0 0 2 10 1 0 0 0 0 3 5 1 0 0 0 0 3 11 1 0 0 0 0 3 12 1 0 0 0 0 4 6 1 0 0 0 0 4 13 1 0 0 0 0 4 14 1 0 0 0 0 5 6 1 0 0 0 0 5 15 1 0 0 0 0 5 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8078 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 0 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1.2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 1 2 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <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> 00001F8E00000001 > <PUBCHEM_MMFF94_ENERGY> -3.5609 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18049457116586536972 20096714 4 17907303508551530834 21040471 1 18338796835377353517 29004967 10 17753336657820641491 > <PUBCHEM_SHAPE_MULTIPOLES> 123.48 1.68 1.68 0.67 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 230.793 > <PUBCHEM_SHAPE_VOLUME> 75.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0062273 (Cyclohexane)