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Showing structure for CDB005847 (Hydroxyfuroic acid)
56604079 -OEChem-12282221563D 13 13 0 0 0 0 0 0 0999 V2000 -0.4214 1.4005 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7350 -2.1225 0.0016 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1789 1.2177 0.0007 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1678 -1.0554 -0.0014 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0978 0.1446 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 -0.7940 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1229 -0.0683 -0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7731 1.2622 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5158 0.0151 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1288 -0.4629 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3372 2.1834 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5986 -2.5715 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1521 1.0934 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 8 1 0 0 0 0 2 6 1 0 0 0 0 2 12 1 0 0 0 0 3 9 1 0 0 0 0 3 13 1 0 0 0 0 4 9 2 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 56604079 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 1 -0.28 10 0.15 11 0.15 12 0.45 13 0.5 2 -0.51 3 -0.65 4 -0.57 5 0.05 6 0.06 7 -0.15 8 -0.01 9 0.81 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 9 anion 5 1 5 6 7 8 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 035FB5AF00000001 > <PUBCHEM_MMFF94_ENERGY> 6.923 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.515 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18120374508276014462 21040471 1 18410575071788849956 23552423 10 18260831522550881766 2748010 2 18409730634142653797 29004967 10 18189341332183872529 369184 2 18342171163511591857 5084963 1 18130220441650280289 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 2.86 1.68 0.57 0.88 0.44 0 -0.38 0 -0.16 0 -0.04 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 341.874 > <PUBCHEM_SHAPE_VOLUME> 92 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005847 (Hydroxyfuroic acid)