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Showing structure for T3D1659: Phenyl isocyanate
7672 -OEChem-10171908063D 14 14 0 0 0 0 0 0 0999 V2000 -3.0465 -0.0007 -0.9280 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5192 0.0008 0.8658 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1869 0.0004 0.4408 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4775 1.2082 0.2279 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4770 -1.2077 0.2287 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8060 1.2077 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8055 -1.2082 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4701 -0.0005 -0.4092 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2834 0.0000 -0.0324 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0289 2.1560 0.3919 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0298 -2.1552 0.3932 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3237 2.1481 -0.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3228 -2.1489 -0.3610 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5045 -0.0008 -0.7399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 3 1 0 0 0 0 2 9 2 0 0 0 0 3 4 2 0 0 0 0 3 5 1 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 5 7 2 0 0 0 0 5 11 1 0 0 0 0 6 8 2 0 0 0 0 6 12 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7672 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.49 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.48 3 0.18 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.79 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 6 3 4 5 6 7 8 rings > <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> 00001DF800000001 > <PUBCHEM_MMFF94_ENERGY> 21.0333 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18409728478148062557 14128692 85 17917991667811626039 14390081 3 17385437722331003925 16945 1 18410586084406633458 21040471 1 18193848260785391664 23402655 69 18338226082133227989 23552423 10 18266469697787228946 2748010 2 17979089489348179156 29004967 10 18335995198277127794 5084963 1 17822869695704065235 > <PUBCHEM_SHAPE_MULTIPOLES> 174.37 3.73 1.29 0.8 2.08 0 0.02 0 1.03 -0.73 -0.02 0.28 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 366.383 > <PUBCHEM_SHAPE_VOLUME> 97.2 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D1659: Phenyl isocyanate