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Showing structure for CHEM003990: Guanidine, N-methyl-N'-nitro-N-nitroso-
233392 -OEChem-10091907213D 14 14 0 0 0 0 0 0 0999 V2000 -1.5116 -1.5638 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6664 0.8830 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9922 1.1799 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7205 0.6969 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4100 1.4229 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5492 -0.8021 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8432 -1.3472 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8539 -0.4696 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4068 2.5066 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4709 1.4967 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9941 -2.4187 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8923 -0.7762 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7760 0.5394 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1530 2.1794 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 2 0 0 0 0 2 5 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 4 1 0 0 0 0 3 13 1 0 0 0 0 3 14 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 9 1 0 0 0 0 6 7 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 233392 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.57 10 0.4 11 0.15 12 0.15 13 0.4 14 0.4 2 -0.6 3 -0.9 4 0.11 5 -0.05 6 0.54 7 -0.14 8 -0.05 9 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 2 cation 1 2 donor 1 3 cation 1 3 donor 6 2 4 5 6 7 8 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> 7 > <PUBCHEM_CONFORMER_ID> 00038FB000000001 > <PUBCHEM_MMFF94_ENERGY> 20.3998 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.446 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18408882897771585506 20096714 4 18338235947013372634 21040471 1 18338797793165629508 23552423 10 18260552242550457206 29004967 10 18046074752299508064 > <PUBCHEM_SHAPE_MULTIPOLES> 148.8 2.23 1.76 0.58 0.12 0.21 0 -0.17 0 0.24 0 -0.02 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 307.422 > <PUBCHEM_SHAPE_VOLUME> 83.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM003990: Guanidine, N-methyl-N'-nitro-N-nitroso-