787 -OEChem-09032120383D 5 4 0 0 0 0 0 0 0999 V2000 0.7247 0.0000 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7247 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 -0.9070 0.4230 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9138 0.7044 0.7110 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8842 0.1688 -0.9439 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 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 M END > <PUBCHEM_COMPOUND_CID> 787 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.3 2 -0.82 3 0.36 4 0.36 5 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <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> 0000031300000001 > <PUBCHEM_MMFF94_ENERGY> -2.8025 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 260 1 8574713502791432449 > <PUBCHEM_SHAPE_MULTIPOLES> 30.31 1.03 0.5 0.5 0 0 0 0 0 -0.01 0 -0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 39.111 > <PUBCHEM_SHAPE_VOLUME> 25.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$