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Showing structure for FDB011972 (Methyl hydrogen fumarate)
5354456 -OEChem-09042105413D 15 14 0 0 0 0 0 0 0999 V2000 -2.2290 -0.4310 0.2295 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6458 1.0419 -0.5845 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9545 0.4233 1.4026 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2709 0.7898 -0.8204 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1679 -1.2952 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0050 -0.0748 -0.2463 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1566 -1.1872 -0.1256 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1806 0.6329 0.3366 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 0.1001 0.0954 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -2.2612 -0.4029 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7832 -2.0727 -0.1283 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3760 1.0666 -0.6488 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8175 1.3972 1.0304 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1128 0.2172 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4141 1.2800 1.5332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 6 2 0 0 0 0 3 9 1 0 0 0 0 3 15 1 0 0 0 0 4 9 2 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 5354456 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 7 3 4 5 6 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.43 10 0.15 11 0.15 15 0.5 2 -0.57 3 -0.65 4 -0.57 5 -0.14 6 0.71 7 -0.14 8 0.28 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 3 4 9 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0051B3D800000001 > <PUBCHEM_MMFF94_ENERGY> 24.7862 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.356 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18260832626584232851 12932764 1 17775286045595865911 14390081 3 17918270939876243937 21040471 1 18341891930618748414 23235685 24 18409449197841676380 23552449 11 11025806430435564326 24536 1 18115293484766166086 29004967 10 17749116581964320587 5084963 1 18337953389742002058 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 3.9 1.2 0.88 2.23 0.27 0.15 -1.14 0.51 -0.17 -0.09 -0.41 -0.19 0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 312.848 > <PUBCHEM_SHAPE_VOLUME> 98.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB011972 (Methyl hydrogen fumarate)