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Showing structure for CHEM004113: p-Chlorophenyl isocyanate
7693 -OEChem-10091907283D 14 14 0 0 0 0 0 0 0999 V2000 -3.7540 0.0001 -0.5384 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.3786 0.0001 -1.1122 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0017 -0.0002 0.7994 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6393 -0.0001 0.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0402 -1.2080 0.3258 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0401 1.2079 0.3260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3989 -1.2080 0.0103 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3988 1.2080 0.0105 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0781 0.0001 -0.1473 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6907 0.0000 -0.1576 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4783 -2.1556 0.4484 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4784 2.1554 0.4487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9155 -2.1569 -0.1095 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9153 2.1568 -0.1092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 2 10 2 0 0 0 0 3 4 1 0 0 0 0 3 10 2 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 7 1 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 9 2 0 0 0 0 7 13 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 7693 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.18 10 0.79 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.49 3 -0.48 4 0.18 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.18 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 3 acceptor 6 4 5 6 7 8 9 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 10 > <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> 00001E0D00000001 > <PUBCHEM_MMFF94_ENERGY> 21.8184 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 11206711 2 18337660937156151653 11769659 78 15195272158116676485 12032990 46 18342177812595895043 12897270 3 18410857663689029774 14911166 2 18411132550323071621 14993402 34 18113618988718273541 15310529 11 16660351567916391105 15775835 57 17240488026335814132 16945 1 18410568487814852107 20201158 50 17917716790295143870 20645476 183 17822014241361766114 20653085 51 16877955961493275070 21040471 1 18266448828472371265 21293036 1 18408039628203428581 23235685 24 18335695036013756515 23402655 69 18123726701304604189 23552423 10 18116710922689508968 2748010 2 18049995890300755433 29004967 10 16271923826759873770 > <PUBCHEM_SHAPE_MULTIPOLES> 196.81 5.01 1.21 0.83 0.2 0 0.08 0 1.71 -0.39 -0.11 0.36 0 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 405.354 > <PUBCHEM_SHAPE_VOLUME> 113.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004113: p-Chlorophenyl isocyanate