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Showing structure for FDB011799 (Acetoin)
179 -OEChem-09032120363D 14 13 0 1 0 0 0 0 0999 V2000 -1.5052 1.0096 -0.1973 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0748 1.2374 0.4054 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7233 -0.1562 -0.4013 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7242 0.1428 -0.0363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2960 -1.2667 0.4609 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7255 -0.9669 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7765 -0.4229 -1.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2049 -1.0223 1.5254 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7866 -2.2190 0.2858 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3634 -1.4019 0.2556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6071 -1.7165 0.5540 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7385 -0.5573 -0.1843 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5849 -1.4229 -1.2147 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1945 1.6834 -0.8260 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 14 1 0 0 0 0 2 4 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 179 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 5 1 4 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.68 14 0.4 2 -0.57 3 0.34 4 0.45 6 0.06 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 acceptor 1 1 donor 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000000B300000003 > <PUBCHEM_MMFF94_ENERGY> 1.5321 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.231 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8502360127509931710 16714656 1 17898017836565457886 20096714 4 18339636746344349693 21040471 1 18118118078508637653 24536 1 18189041139707972316 29004967 10 18201443549602737850 5943 1 14298269243385280239 > <PUBCHEM_SHAPE_MULTIPOLES> 111.74 2.09 1.38 0.69 0.16 0 0 -0.32 0 -0.09 0.14 -0.02 -0.04 0.3 > <PUBCHEM_SHAPE_SELFOVERLAP> 200.334 > <PUBCHEM_SHAPE_VOLUME> 73 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011799 (Acetoin)