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Showing structure for CDB000643 (Methylene chloride)
6344 -OEChem-09042103493D 5 4 0 0 0 0 0 0 0999 V2000 -1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.4577 -0.3330 0.0000 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.6660 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2951 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 1.2951 -0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6344 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 3 1 -0.29 2 -0.29 3 0.58 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 3 > <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> 000018C800000001 > <PUBCHEM_MMFF94_ENERGY> 0.0485 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856563934821830 20096714 4 9223229650167726014 21015797 1 18052817232468212333 > <PUBCHEM_SHAPE_MULTIPOLES> 65.48 2.1 0.86 0.64 0 0.06 0 -0.47 0 0 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 88.134 > <PUBCHEM_SHAPE_VOLUME> 52.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB000643 (Methylene chloride)