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Showing structure for #
174 -OEChem-10221910503D 10 9 0 0 0 0 0 0 0999 V2000 -1.3915 -0.5796 -0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3915 -0.5796 0.1488 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6979 0.5796 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6979 0.5796 -0.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2604 1.4681 -0.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6563 0.5356 1.3890 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2579 1.4625 0.0237 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6683 0.5540 -1.3904 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4455 -0.5340 -1.1186 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8773 -1.3546 -0.1355 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 9 1 0 0 0 0 2 4 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 174 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 10 0.4 2 -0.68 3 0.28 4 0.28 9 0.4 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 1 donor 1 2 acceptor 1 2 donor > <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> 000000AE00000001 > <PUBCHEM_MMFF94_ENERGY> 2.1242 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.305 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9295288343648547523 21015797 1 9222967927677057348 5943 1 18120408434186028556 > <PUBCHEM_SHAPE_MULTIPOLES> 70.58 1.66 0.89 0.62 0 0.04 0 -0.37 0 0 0 0 0.05 -0.13 > <PUBCHEM_SHAPE_SELFOVERLAP> 114.781 > <PUBCHEM_SHAPE_VOLUME> 49.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for #<Compound:0xab626294>