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Showing structure for CHEM004283: N-Nitroso-N-methylurethane
12001 -OEChem-10091907353D 17 16 0 0 0 0 0 0 0999 V2000 1.0760 0.2862 -0.0005 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4503 -1.9158 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5851 1.5374 0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1650 -0.2494 -0.0003 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3902 1.2221 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4490 -0.1216 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3293 1.1100 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1472 -0.7239 -0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3116 -1.1449 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6509 -0.7208 0.8952 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6518 -0.7214 -0.8938 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3876 0.8344 0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1256 1.7292 -0.8794 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1246 1.7298 0.8795 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9102 -0.9597 0.8976 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9925 -2.1905 0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9118 -0.9598 -0.8950 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 8 1 0 0 0 0 2 8 2 0 0 0 0 3 5 2 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 9 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 12001 > <PUBCHEM_CONFORMER_RMSD> 0.6 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 20 15 16 21 6 12 24 5 22 3 10 19 17 25 18 2 4 26 7 9 14 8 23 13 11 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.43 2 -0.57 3 -0.16 4 -0.18 5 -0.02 6 0.28 8 0.78 9 0.3 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 4 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 9 > <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> 00002EE100000001 > <PUBCHEM_MMFF94_ENERGY> 10.938 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12932764 1 17561078159375035894 14325111 11 18410855469097917504 14390081 3 18413106147687943568 16714656 1 18268148836731704854 20653085 51 18339938047106279160 21040471 1 18338516343895412614 23552423 10 18335702689545738402 5084963 1 18130510833089906274 > <PUBCHEM_SHAPE_MULTIPOLES> 157.65 4.57 1.67 0.56 2.31 0.01 0 1.65 0 -0.82 0 0.04 -0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 287.757 > <PUBCHEM_SHAPE_VOLUME> 100.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004283: N-Nitroso-N-methylurethane