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Showing structure for BMDB0000246 (Tetrahydrofuran)
8028 -OEChem-09232115443D 13 13 0 0 0 0 0 0 0999 V2000 1.2328 -0.0005 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0107 -0.7202 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0102 0.7210 0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3936 -1.1560 0.1374 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3946 1.1557 -0.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -1.3279 0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1544 -0.7757 -1.3060 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7812 1.3292 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1537 0.7766 1.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4518 -1.4889 1.1792 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7622 -1.9589 -0.5071 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4532 1.4885 -1.1793 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7639 1.9583 0.5070 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 8028 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.56 4 0.28 5 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 5 1 2 3 4 5 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 00001F5C00000001 > <PUBCHEM_MMFF94_ENERGY> 4.873 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8934459422386089895 16714656 1 17620205230145170438 20096714 4 18411706452110905065 21015797 1 9151180852212108359 21040471 1 18195529186098808441 5943 1 13065861874110754583 > <PUBCHEM_SHAPE_MULTIPOLES> 97.03 1.38 1.32 0.63 0 0.04 0 -0.03 0 0 0 0 0.04 0.09 > <PUBCHEM_SHAPE_SELFOVERLAP> 183.391 > <PUBCHEM_SHAPE_VOLUME> 62.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000246 (Tetrahydrofuran)