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Showing structure for BMDB0000691 (Malonic acid)
867 -OEChem-03112022143D 11 10 0 0 0 0 0 0 0999 V2000 2.3669 0.8008 0.0072 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3647 0.8055 0.0057 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3137 -1.2182 0.0020 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -1.2144 0.0023 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0055 0.8153 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2701 0.0037 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2657 0.0073 -0.0043 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0066 1.4400 0.8932 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0052 1.4393 -0.9061 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1981 0.2799 0.0182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1954 0.2836 0.0143 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 10 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 6 2 0 0 0 0 4 7 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 867 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 4 5 2 3 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.65 10 0.5 11 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.12 6 0.66 7 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 7 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 anion 3 1 3 6 anion 3 2 4 7 anion > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000036300000001 > <PUBCHEM_MMFF94_ENERGY> 3.9917 > <PUBCHEM_FEATURE_SELFOVERLAP> 36.184 > <PUBCHEM_SHAPE_FINGERPRINT> 14390081 3 18201434804769897896 20096714 4 18410576167010668281 21040471 1 18410575071799328013 23552423 10 18261115157854087214 24536 1 18338503196974015879 29004967 10 17822301175146633336 5460574 1 9223232944555328577 > <PUBCHEM_SHAPE_MULTIPOLES> 120.58 2.9 1.19 0.56 0 0.25 0 -0.5 0.01 0 0 0 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 228.241 > <PUBCHEM_SHAPE_VOLUME> 74 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for BMDB0000691 (Malonic acid)