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Showing structure for #
5748355 -OEChem-10081920363D 9 8 0 1 0 0 0 0 0999 V2000 1.5940 0.6149 -0.0841 O 0 5 0 0 0 0 0 0 0 0 0 0 0.4496 -1.2632 0.0356 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5364 -0.0256 0.0199 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.9124 -0.0412 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 0.7151 0.1301 C 0 5 2 0 0 0 0 0 0 0 0 0 -0.5356 1.7834 0.0361 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9548 -0.4409 -1.1198 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0351 -0.8599 0.6147 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7713 0.6262 0.0244 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 2 3 2 0 0 0 0 3 5 1 0 0 0 0 4 5 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 6 1 0 0 0 0 M CHG 3 1 -1 3 1 5 -1 M END > <PUBCHEM_COMPOUND_CID> 5748355 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 anion 1 2 acceptor > <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> 3 > <PUBCHEM_CONFORMER_ID> 0057B68300000001 > <PUBCHEM_MMFF94_ENERGY> 6.5933 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.302 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9077954481714414323 20096714 4 18411983580538605064 21015797 1 8790583910622983025 5460574 1 9079122158979161205 5943 1 9935021321643564582 > <PUBCHEM_SHAPE_MULTIPOLES> 86.18 2.03 1.01 0.56 0.45 0.22 0 -0.19 -0.11 -0.17 0.02 0.07 -0.02 -0.04 > <PUBCHEM_SHAPE_SELFOVERLAP> 151.991 > <PUBCHEM_SHAPE_VOLUME> 57.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xacda2134>