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Showing structure for T3D0754: Cyanogen
9999 -OEChem-10171906573D 4 3 0 0 0 0 0 0 0999 V2000 1.8461 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8461 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6861 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1 3 3 0 0 0 0 2 4 3 0 0 0 0 3 4 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9999 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 4 1 -0.56 2 -0.56 3 0.56 4 0.56 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 acceptor 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <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> 0000270F00000001 > <PUBCHEM_MMFF94_ENERGY> -0.0633 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.149 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856563934802343 20096714 4 9151161065377117830 21015797 1 18122626329516965941 5460574 1 18410856546754887684 > <PUBCHEM_SHAPE_MULTIPOLES> 72.36 2.31 0.57 0.57 0 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 128.838 > <PUBCHEM_SHAPE_VOLUME> 43.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0754: Cyanogen