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Showing structure for FDB112179 (A-Ketoglutaric acid oxime)
13012726 -OEChem-09032120293D 18 17 0 0 0 0 0 0 0999 V2000 3.5196 -0.4634 0.9457 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9731 -0.1363 -1.2326 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 -1.1021 -1.0797 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9507 -1.6366 1.0339 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9699 2.5331 0.1924 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7919 1.4158 0.3480 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2025 0.2243 -0.6223 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2326 -0.0377 0.4744 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1913 0.3405 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6393 -0.2090 -0.0584 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9818 -0.9285 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2135 -0.5967 -1.3497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4568 1.1306 -1.1824 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9656 -0.9492 1.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2367 0.7982 1.1832 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4342 -0.5770 0.6095 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2200 -1.9219 -1.0610 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5419 3.2448 0.5259 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 16 1 0 0 0 0 2 10 2 0 0 0 0 3 11 1 0 0 0 0 3 17 1 0 0 0 0 4 11 2 0 0 0 0 5 6 1 0 0 0 0 5 18 1 0 0 0 0 6 9 2 0 0 0 0 7 8 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 9 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13012726 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 11 18 24 29 26 21 31 12 33 27 2 6 30 5 28 19 16 32 10 8 4 25 3 23 9 20 7 17 22 14 13 15 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.65 10 0.66 11 0.72 16 0.5 17 0.5 18 0.4 2 -0.57 3 -0.65 4 -0.57 5 -0.34 6 -0.51 7 0.06 8 0.06 9 0.39 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 anion 1 6 acceptor 3 1 2 10 anion 3 3 4 11 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 0 > <PUBCHEM_BOND_DEF_STEREO_COUNT> 1 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 0 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00C68EF600000001 > <PUBCHEM_MMFF94_ENERGY> 16.0865 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.71 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18201715184687768272 12716758 59 18126572219272594800 12932741 1 17560802074566438052 12932764 1 17775010068098419854 20711985 344 18339068311902463841 20715346 28 17418371368464012644 20871998 184 18272097075886977975 21524375 3 17763465015439141537 3248919 1 18259985955396897398 369184 2 15123790677864299487 8030462 33 18334013882777292966 81228 2 18411985719648823889 > <PUBCHEM_SHAPE_MULTIPOLES> 192.05 4.85 1.65 1 3.68 0.99 -0.11 -1.55 -0.08 -1.53 0.29 0.2 -0.25 -0.18 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.06 > <PUBCHEM_SHAPE_VOLUME> 114.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB112179 (A-Ketoglutaric acid oxime)