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Showing structure for CDB000047 (Methanol)
887 -OEChem-09032120103D 6 5 0 0 0 0 0 0 0999 V2000 0.7079 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7079 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0732 -0.7690 0.6852 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0731 -0.1947 -1.0113 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0632 0.9786 0.3312 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9936 -0.8804 -0.2980 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 6 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 887 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.68 2 0.28 6 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 1 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 2 > <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> 0000037700000001 > <PUBCHEM_MMFF94_ENERGY> 0.6658 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 21015797 1 18050288360093082877 260 1 18410856563992779143 > <PUBCHEM_SHAPE_MULTIPOLES> 35.29 1.05 0.56 0.56 0.01 0 0 0 0 0.04 0 0.04 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 47.013 > <PUBCHEM_SHAPE_VOLUME> 28.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000047 (Methanol)