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Showing structure for FDB022221 (Mesaconic acid)
638129 -OEChem-09232116053D 15 14 0 0 0 0 0 0 0999 V2000 -1.3252 1.0350 1.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8262 -0.5030 0.0504 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 1.2939 -1.0353 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3809 1.2558 -0.0328 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7404 -0.8296 -0.0587 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8125 -1.8784 -0.0416 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5890 -1.0295 -0.0419 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1623 0.5994 -0.0485 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5943 0.0564 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4490 -1.7598 0.8409 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4376 -1.7958 -0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3858 -2.8862 -0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9690 -2.0478 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 1.9741 1.2564 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5357 0.1739 0.0770 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 14 1 0 0 0 0 2 9 1 0 0 0 0 2 15 1 0 0 0 0 3 8 2 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 8 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 638129 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 8 5 3 6 2 7 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.65 13 0.15 14 0.5 15 0.5 2 -0.65 3 -0.57 4 -0.57 5 -0.12 6 0.14 7 -0.14 8 0.71 9 0.71 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 hydrophobe 3 1 3 8 anion 3 2 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> 0009BCB100000001 > <PUBCHEM_MMFF94_ENERGY> 22.2121 > <PUBCHEM_FEATURE_SELFOVERLAP> 35.639 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 17762060238778317038 21040471 1 18193270802131699126 23235685 24 18200593570947459472 23552423 10 18188207723037723126 241688 4 18261955249030179936 24536 1 18060419097143972964 29004967 10 17682397301478709307 5084963 1 18408602591110336442 > <PUBCHEM_SHAPE_MULTIPOLES> 161.74 2.83 1.68 0.81 1.59 0.09 -0.06 0.59 -0.03 -0.8 0.06 -0.3 -0.28 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 317.099 > <PUBCHEM_SHAPE_VOLUME> 96.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB022221 (Mesaconic acid)