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Showing structure for FDB022830 (4-Hydroxy-2-oxoglutaric acid)
599 -OEChem-09032120153D 17 16 0 1 0 0 0 0 0999 V2000 -1.2660 -1.6338 -0.4663 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7218 1.3908 0.8400 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4181 -1.4583 0.5418 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4491 -0.0676 -0.7388 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6068 -0.2806 0.1194 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4964 1.6049 -0.5713 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2703 -0.4241 0.2786 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0367 0.4099 -0.0668 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2788 -0.3106 0.1471 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5855 0.2963 0.0489 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5293 0.4732 -0.1325 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2414 -0.7179 1.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0786 0.6954 -1.1252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0280 1.3255 0.5349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2315 -1.4023 -1.4103 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5795 1.8437 0.6935 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4446 0.1911 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 15 1 0 0 0 0 2 10 1 0 0 0 0 2 16 1 0 0 0 0 3 9 2 0 0 0 0 4 10 2 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 11 2 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 599 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 20 23 26 24 18 3 7 12 5 9 17 15 16 25 4 21 22 6 14 11 1 13 19 10 8 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.68 10 0.66 11 0.72 15 0.4 16 0.5 17 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.65 6 -0.57 7 0.34 8 0.06 9 0.51 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 9 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 3 2 4 10 anion 3 5 6 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 2 > <PUBCHEM_CONFORMER_ID> 0000025700000002 > <PUBCHEM_MMFF94_ENERGY> 10.7989 > <PUBCHEM_FEATURE_SELFOVERLAP> 45.812 > <PUBCHEM_SHAPE_FINGERPRINT> 10219947 1 17458064867644817636 10857977 72 14851613184658307861 12162725 195 18413109463291978269 12932764 1 16226036829982270530 14144814 61 18409448059532885672 14325111 11 18335422421533517476 14390081 3 18342176691150449561 15775835 57 18340210691614658377 20645464 45 16732986409943507235 20711983 171 18131356267469507285 23402539 116 18060409219030558845 23552423 10 18198907998516773783 3248919 1 18342176669664946502 > <PUBCHEM_SHAPE_MULTIPOLES> 191.16 5.56 1.36 0.73 0.1 0.06 -0.01 -1.15 0.34 0.11 -0.01 -0.24 -0.05 -0.61 > <PUBCHEM_SHAPE_SELFOVERLAP> 375.119 > <PUBCHEM_SHAPE_VOLUME> 112.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022830 (4-Hydroxy-2-oxoglutaric acid)