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Showing structure for T3D4453: Succinic acid
1110 -OEChem-10042218553D 14 13 0 0 0 0 0 0 0999 V2000 2.8998 -0.8740 0.0114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8946 0.8812 0.0123 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1380 1.2670 -0.0078 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1461 -1.2651 -0.0121 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5381 -0.5438 0.0053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5344 0.5341 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9192 0.0626 -0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -0.0620 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4392 -1.1857 -0.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4417 -1.1642 0.9035 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4360 1.1567 -0.9023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4342 1.1747 0.8780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7932 -0.4688 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7906 0.4818 0.0112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 13 1 0 0 0 0 2 8 1 0 0 0 0 2 14 1 0 0 0 0 3 7 2 0 0 0 0 4 8 2 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 8 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 1110 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 5 4 2 3 7 6 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.65 13 0.5 14 0.5 2 -0.65 3 -0.57 4 -0.57 5 0.06 6 0.06 7 0.66 8 0.66 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 3 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 3 1 3 7 anion 3 2 4 8 anion > <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> 1 > <PUBCHEM_CONFORMER_ID> 0000045600000001 > <PUBCHEM_MMFF94_ENERGY> 5.1317 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.564 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18410574002336608164 12932764 1 17385997360458373475 14325111 11 18410574010952916416 14390081 3 18341328972064869001 19973954 147 18410014368119428041 23552423 10 18260830422907385134 29004967 10 16558755619720695826 3248919 1 17274830142168174567 5460574 1 9295291642183417858 > <PUBCHEM_SHAPE_MULTIPOLES> 141.16 4.43 1.15 0.56 0 0 0 0 -0.01 0 0 0 0 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 265.946 > <PUBCHEM_SHAPE_VOLUME> 86.9 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4453: Succinic acid