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Showing structure for CHEM006090: 4-HYDROXY-3-PENTENOIC ACID LACTONE
11559 -OEChem-10091908243D 13 13 0 0 0 0 0 0 0999 V2000 -0.0158 -0.9848 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2494 -0.6607 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8040 1.2734 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0488 -0.0554 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6669 1.2148 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1137 -0.2024 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4355 -0.5848 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1899 1.7452 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1902 1.7456 0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3228 2.0720 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1758 0.2217 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6071 -1.2016 0.8876 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6069 -1.2016 -0.8878 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 10 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11559 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.23 10 0.15 2 -0.57 3 0.2 4 -0.06 5 -0.29 6 0.66 7 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 5 1 3 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00002D2700000001 > <PUBCHEM_MMFF94_ENERGY> -0.4918 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18340209600508127934 20096714 4 18123754420010266177 21040471 1 17978229696640148097 23552423 10 18044667390680879022 29004967 10 18335985354132970539 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 2.6 1.28 0.59 0.55 0.33 0 -0.82 0 -0.17 0 0.03 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 269.294 > <PUBCHEM_SHAPE_VOLUME> 79 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM006090: 4-HYDROXY-3-PENTENOIC ACID LACTONE