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Showing structure for FDB022040 (3-Hydroxyglutaric acid)
181976 -OEChem-09232115503D 18 17 0 0 0 0 0 0 0999 V2000 0.0641 0.8600 0.9611 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6181 -0.7823 -0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5149 -0.6441 0.5320 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5669 1.2361 -0.0335 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 1.0433 -0.7056 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0068 0.0172 -0.1915 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2683 -0.8293 -0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2491 -0.8722 -0.1788 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5194 0.0157 -0.0628 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5113 -0.0445 -0.1561 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0016 0.6630 -1.0776 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2563 -1.4491 0.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3295 -1.4749 -1.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2791 -1.5287 -1.0541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2423 -1.4919 0.7265 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6432 1.5218 0.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4477 -0.2607 0.0080 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -0.1007 0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 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 7 9 1 0 0 0 0 7 12 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> 181976 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 15 18 4 24 23 7 5 16 8 22 19 11 10 9 25 21 14 6 2 13 3 12 17 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 13 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 6 0.28 7 0.06 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> 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> 0002C6D800000001 > <PUBCHEM_MMFF94_ENERGY> 9.333 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.716 > <PUBCHEM_SHAPE_FINGERPRINT> 11062470 55 12823296805736558403 12162725 195 18261114071068969452 12932764 1 17275097327910160255 14325111 11 18408042909405455359 14390081 3 18411700993233845645 15310529 11 18409166619132243127 21293036 1 17703513284692710940 23552423 10 18267873774188860879 3248919 1 18409166601741448807 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 5.66 1.1 0.72 0.25 0.13 -0.04 -0.3 0.02 0.15 0.01 -0.21 0.08 -0.24 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.536 > <PUBCHEM_SHAPE_VOLUME> 107.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022040 (3-Hydroxyglutaric acid)