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Showing structure for CHEM004099: Benzoyl chloride
7412 -OEChem-09292111403D 14 14 0 0 0 0 0 0 0999 V2000 2.7525 -1.2667 0.0008 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.2444 1.3097 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2713 0.0673 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5140 1.2201 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3343 -1.1892 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9051 1.1163 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7254 -1.2929 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5108 -0.1402 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7213 0.1755 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0690 2.2116 0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2329 -2.1143 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5170 2.0137 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1977 -2.2710 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5938 -0.2209 0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 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 3 9 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> 7412 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.21 10 0.15 11 0.15 12 0.15 13 0.15 14 0.15 2 -0.57 3 0.09 4 -0.15 5 -0.15 6 -0.15 7 -0.15 8 -0.15 9 0.69 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 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> 00001CF400000001 > <PUBCHEM_MMFF94_ENERGY> 23.8414 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 12897270 3 18338801246456459716 12932764 1 17703790378881887850 14325111 11 18410856546797261089 16945 1 18338797788886473475 193761 8 15240040259899767620 19973954 147 18411139142871251272 21040471 1 18410856516859090565 23552423 10 18260831526840606782 2748010 2 18410574006689610775 29004967 10 18190746525187038179 369184 2 18342455954287340601 5084963 1 18271803480164391857 > <PUBCHEM_SHAPE_MULTIPOLES> 181.22 3.82 1.61 0.61 1.38 0.01 0 0.44 0 0.09 0 -0.01 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 367.377 > <PUBCHEM_SHAPE_VOLUME> 104.5 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004099: Benzoyl chloride