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Showing structure for FDB023209 (N-Methylhydantoin)
69217 -OEChem-09032120423D 14 14 0 0 0 0 0 0 0999 V2000 2.6309 -0.0744 -0.0003 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6545 1.5568 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7910 -0.6311 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6198 1.0892 0.0005 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5132 -1.2543 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4087 -0.0348 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7211 0.7652 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 -1.4166 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6492 -1.8425 -0.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6489 -1.8423 0.9100 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9769 2.0377 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8816 -0.7626 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0191 -2.0448 0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0190 -2.0458 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 7 2 0 0 0 0 3 5 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 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> 69217 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 9 1 -0.57 11 0.37 2 -0.57 3 -0.66 4 -0.49 5 0.36 6 0.57 7 0.69 8 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 2 acceptor 1 4 donor 5 3 4 5 6 7 rings > <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> 3 > <PUBCHEM_CONFORMER_ID> 00010E6100000001 > <PUBCHEM_MMFF94_ENERGY> 10.3159 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18340492269470026518 18185500 45 17908422811446837015 20096714 4 18194402182369410072 21040471 1 18194682557813484868 23552423 10 18260554381454914974 29004967 10 18047753985854590299 > <PUBCHEM_SHAPE_MULTIPOLES> 142.94 2.65 1.58 0.57 0.69 0.19 0 -0.45 0 -0.8 0 -0.01 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 289.295 > <PUBCHEM_SHAPE_VOLUME> 86.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB023209 (N-Methylhydantoin)