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Showing structure for T3D0199: N-Nitrosodimethylamine
6124 -OEChem-09042103413D 11 10 0 0 0 0 0 0 0999 V2000 1.7381 0.0342 0.0748 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3584 0.0160 0.2857 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6938 0.6330 -0.2090 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6068 0.7119 -0.0409 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4667 -1.3951 -0.1106 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8112 0.7177 -1.1191 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5791 1.7520 0.3078 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 0.2401 0.4669 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5459 -1.5145 -1.1984 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3522 -1.8534 0.3461 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3879 -1.9864 0.2407 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6124 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 3 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.16 2 -0.36 3 -0.01 4 0.27 5 0.27 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 0 > <PUBCHEM_HEAVY_ATOM_COUNT> 5 > <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> 000017EC00000001 > <PUBCHEM_MMFF94_ENERGY> 11.3926 > <PUBCHEM_FEATURE_SELFOVERLAP> 0 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 8860461173113794991 20096714 4 18407761421549312361 21015797 1 9580760019419669033 21040471 1 18410857624828686689 5943 1 12930095505494902427 > <PUBCHEM_SHAPE_MULTIPOLES> 87.07 1.82 1.21 0.58 0.22 0.53 0.01 -0.51 0 -0.24 0.06 -0.05 0.01 -0.02 > <PUBCHEM_SHAPE_SELFOVERLAP> 150.438 > <PUBCHEM_SHAPE_VOLUME> 60.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0199: N-Nitrosodimethylamine