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Showing structure for CHEM004057: Dimethylcarbamyl chloride
6598 -OEChem-10091907243D 12 11 0 0 0 0 0 0 0999 V2000 1.8783 0.9897 -0.0033 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9997 -1.4718 0.0013 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6819 0.1102 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0879 1.5108 0.0021 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7785 -0.8553 -0.0032 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6703 -0.2835 0.0026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8445 1.9464 -0.9714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5535 2.0534 0.7867 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1630 1.6016 0.1825 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4009 -1.8804 -0.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3986 -0.6809 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3744 -0.7158 0.9033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6598 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 6 1 -0.21 2 -0.57 3 -0.66 4 0.3 5 0.3 6 0.84 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 1 2 acceptor > <PUBCHEM_HEAVY_ATOM_COUNT> 6 > <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> 000019C600000001 > <PUBCHEM_MMFF94_ENERGY> 10.7386 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 9222962469079494787 16714656 1 18123193669175065508 20096714 4 18194404389956382352 21040471 1 18122343475887700544 24536 1 18266724814475609097 29004967 10 18190186861200213403 > <PUBCHEM_SHAPE_MULTIPOLES> 114.5 2.35 1.6 0.59 0.24 0.14 0 0.14 0 -0.08 0 0.01 0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 195.475 > <PUBCHEM_SHAPE_VOLUME> 77.8 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004057: Dimethylcarbamyl chloride