9864 -OEChem-09292113133D 5 4 0 0 0 0 0 0 0999 V2000 1.2806 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2203 0.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0603 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8253 0.3659 -0.7914 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8254 -0.6399 0.5921 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 3 3 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 9864 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.97 2 -0.56 3 0.68 4 0.42 5 0.42 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 cation 1 1 donor 1 2 acceptor 3 1 2 3 cation > <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> 0000268800000001 > <PUBCHEM_MMFF94_ENERGY> -0.0163 > <PUBCHEM_FEATURE_SELFOVERLAP> 22.266 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18410856551055214181 21015797 1 18122344854571903783 > <PUBCHEM_SHAPE_MULTIPOLES> 51.78 1.5 0.55 0.55 0.09 0 0 0 0 0 0 0 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 84.895 > <PUBCHEM_SHAPE_VOLUME> 33.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$