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Showing structure for FDB022185 (L-2-Hydroxyglutaric acid)
439939 -OEChem-09232116023D 18 17 0 1 0 0 0 0 0999 V2000 -1.2697 -1.7864 -0.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3882 1.5035 0.6732 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7714 -0.4271 0.3281 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.3046 -0.0702 -0.6896 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6043 1.2179 -0.7204 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1289 0.1683 -0.0780 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1644 -0.5021 0.3895 C 0 0 1 0 0 0 0 0 0 0 0 0 1.3931 -0.5840 0.3379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 0.3034 0.0402 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6265 0.1767 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1132 0.2542 -1.1730 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 1.1941 0.3101 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1492 -0.6427 1.4766 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4225 -1.5716 -0.1340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4134 -0.7025 1.4266 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0298 -2.2364 0.2031 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1881 2.0324 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5679 0.0721 0.0474 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 16 1 0 0 0 0 2 9 1 0 0 0 0 2 17 1 0 0 0 0 3 10 1 0 0 0 0 3 18 1 0 0 0 0 4 9 2 0 0 0 0 5 10 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 439939 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 3 25 10 16 20 8 4 6 12 19 18 23 17 15 13 14 22 21 9 7 5 11 24 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.68 10 0.66 16 0.4 17 0.5 18 0.5 2 -0.65 3 -0.65 4 -0.57 5 -0.57 7 0.34 8 0.06 9 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 3 2 4 9 anion 3 3 5 10 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 1 > <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> 0006B68300000003 > <PUBCHEM_MMFF94_ENERGY> 5.8715 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.72 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 16056878031063613834 12162725 195 18411702084224201524 12932764 1 18200041783956834362 14144814 61 18335421240385830288 14325111 11 18412546483257727795 14390081 3 18342457053730591608 21293036 1 16056875849151636058 23402539 116 18201427078524256477 3248919 1 18341898493423553318 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 5.7 1.25 0.73 1.98 0.07 0 -0.82 0.32 -0.38 0 -0.1 -0.08 -0.51 > <PUBCHEM_SHAPE_SELFOVERLAP> 336.548 > <PUBCHEM_SHAPE_VOLUME> 107.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022185 (L-2-Hydroxyglutaric acid)