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Showing structure for CDB004849 (D-2-Hydroxyglutaric acid)
439391 -OEChem-09232116273D 18 17 0 1 0 0 0 0 0999 V2000 -1.5530 1.7577 -0.5791 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8868 -1.4391 1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0907 -0.6924 -1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5548 -0.7135 -1.0402 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8482 0.1931 1.0029 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1357 0.6493 0.7276 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3611 0.7993 0.4491 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9230 0.0761 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0109 -0.5035 0.0346 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3690 -0.1271 -0.0770 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5495 1.6342 0.9809 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2780 0.0097 1.6081 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8727 1.1714 1.3439 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8807 0.7592 -1.3056 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5202 -0.8977 -0.7474 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5086 1.9241 -0.6507 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2901 -2.2946 0.7493 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0313 -0.8140 -0.8257 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> 439391 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 18 12 23 24 26 5 10 13 2 7 4 22 8 19 27 15 25 16 17 14 6 11 21 20 9 3 > <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> 0006B45F00000001 > <PUBCHEM_MMFF94_ENERGY> 5.7944 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.72 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 17917700331806203864 12716758 59 18266175028665671408 12897270 3 18114184159122287774 12932741 1 18131067087416276692 12932764 1 18337677412576573080 20201158 50 18273209811429096214 20653085 51 14635139093308626911 20711985 344 18337951182150118961 29004967 10 17561083618067414296 3248919 1 18113900451005254294 369184 2 16845574197103857273 > <PUBCHEM_SHAPE_MULTIPOLES> 176.45 4.52 1.24 1.05 2.53 0.17 0.04 -1.2 -0.44 -0.73 -0.06 -0.03 -0.11 0.5 > <PUBCHEM_SHAPE_SELFOVERLAP> 337.649 > <PUBCHEM_SHAPE_VOLUME> 107.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB004849 (D-2-Hydroxyglutaric acid)