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Showing structure for FDB023009 (alpha-Ketoglutaric acid oxime)
6822491 -OEChem-10181913073D 18 17 0 0 0 0 0 0 0999 V2000 3.5149 0.4530 0.9581 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9781 0.1595 -1.2275 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.7139 1.0767 -1.0740 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0131 1.5783 1.0578 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8704 -2.5266 0.1900 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7405 -1.4456 0.3395 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1994 -0.1734 -0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2204 0.0998 0.4636 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1897 -0.3481 -0.0701 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6361 0.2345 -0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0213 0.8917 0.0573 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4796 -1.0623 -1.2145 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1862 0.6603 -1.3513 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2043 -0.7191 1.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 1.0277 0.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4355 0.5405 0.6308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2728 1.8822 -1.0404 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4090 -3.2600 0.5316 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 3 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> 6822491 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 18 22 20 26 6 23 17 11 29 15 25 9 7 13 19 27 21 28 5 30 8 1 24 10 3 14 12 4 16 > <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> 0 > <PUBCHEM_BOND_UDEF_STEREO_COUNT> 1 > <PUBCHEM_ISOTOPIC_ATOM_COUNT> 0 > <PUBCHEM_COMPONENT_COUNT> 1 > <PUBCHEM_CACTVS_TAUTO_COUNT> 2 > <PUBCHEM_CONFORMER_ID> 00681A5B00000002 > <PUBCHEM_MMFF94_ENERGY> 15.9814 > <PUBCHEM_FEATURE_SELFOVERLAP> 40.71 > <PUBCHEM_SHAPE_FINGERPRINT> 124424 183 17988914558019215136 12716758 59 18342183249760656826 12932741 1 17988650722146160836 12932764 1 17749395888172704372 14390081 3 17988641865654837448 15775835 57 17967811630730404436 19973954 147 18200036269176972600 20645464 45 18272931626613482250 20653085 51 16773243881290785233 20715346 28 17846786251647164166 20871998 184 18269563904049729319 3248919 1 18343021103591253612 81228 2 18265901448028995259 > <PUBCHEM_SHAPE_MULTIPOLES> 192.05 4.86 1.62 1 3.59 1.04 0.1 -1.62 0.06 -1.45 -0.29 0.19 -0.25 0.16 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.082 > <PUBCHEM_SHAPE_VOLUME> 114.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023009 (alpha-Ketoglutaric acid oxime)