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Showing structure for FDB008294 (Ethyl pyruvate)
11228779 -OEChem-10171923173D 16 15 0 0 0 0 0 0 0999 V2000 -0.8212 0.2804 0.0006 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3456 1.6965 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2806 -1.7449 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0822 -0.3974 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1941 0.6298 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2776 -0.5227 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4964 0.3256 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6973 -0.2673 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1583 -1.0255 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1591 -1.0265 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1744 0.1451 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1203 1.2774 0.8796 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 1.2784 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6081 0.3231 -0.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8134 -1.3458 -0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2312 2.0989 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 16 1 0 0 0 0 3 6 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11228779 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 16 11 7 13 10 8 15 4 3 12 9 6 2 5 14 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.43 14 0.15 15 0.15 16 0.45 2 -0.53 3 -0.57 4 0.28 6 0.71 7 0.09 8 -0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 donor 1 3 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 8 > <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> 2 > <PUBCHEM_CONFORMER_ID> 00AB566B00000001 > <PUBCHEM_MMFF94_ENERGY> 8.7297 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 14325111 11 18410574019648333057 14390081 3 18413668011341706169 20096714 4 18338234980719571056 21040471 1 18266458896039204128 29004967 10 18335988575247763635 5084963 1 18201438107599345713 5460574 1 9295289438902150755 > <PUBCHEM_SHAPE_MULTIPOLES> 147.03 4.21 1.32 0.58 2.15 0 0 0.76 0 -0.35 0 0.01 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 274.542 > <PUBCHEM_SHAPE_VOLUME> 92 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB008294 (Ethyl pyruvate)