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Showing structure for CHEM003925: Hydrogen Sulfate
61778 -OEChem-10201915383D 6 5 0 0 0 0 0 0 0999 V2000 -0.0001 0.0000 0.1176 S 0 0 0 0 0 0 0 0 0 0 0 0 0.0024 0.0047 -1.5177 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2359 0.6975 0.4669 O 0 5 0 0 0 0 0 0 0 0 0 0 1.2226 0.7179 0.4709 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0110 -1.4201 0.4624 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0043 0.8978 -1.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 2 6 1 0 0 0 0 M CHG 1 3 -1 M END > <PUBCHEM_COMPOUND_CID> 61778 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 1.63 2 -0.68 3 -0.82 4 -0.82 5 -0.82 6 0.5 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 5 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 1 2 3 4 5 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 0000F15200000001 > <PUBCHEM_MMFF94_ENERGY> 9.4421 > <PUBCHEM_FEATURE_SELFOVERLAP> 25.523 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 18273777150770600497 21015797 1 10955992703401217138 5943 1 12772521375755665418 > <PUBCHEM_SHAPE_MULTIPOLES> 83.27 1.08 1.08 1.08 0.01 0.38 0.57 -0.38 -0.25 -0.01 -0.25 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 142.102 > <PUBCHEM_SHAPE_VOLUME> 56.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003925: Hydrogen Sulfate