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Showing structure for T3D0200: 1,2,4-Trichlorobenzene
13 -OEChem-09292103143D 12 12 0 0 0 0 0 0 0999 V2000 1.8358 -2.0907 -0.0007 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.8046 0.9973 0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2698 -0.4244 -0.0003 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.7152 -0.7742 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1329 0.5566 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6461 -1.0779 0.0007 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5898 -0.0507 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1892 1.5839 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1721 1.2801 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9751 -2.1150 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4970 2.6265 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 2.0908 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 5 1 0 0 0 0 3 7 1 0 0 0 0 4 5 2 0 0 0 0 4 6 1 0 0 0 0 5 8 1 0 0 0 0 6 7 2 0 0 0 0 6 10 1 0 0 0 0 7 9 1 0 0 0 0 8 9 2 0 0 0 0 8 11 1 0 0 0 0 9 12 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 13 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 12 1 -0.18 10 0.15 11 0.15 12 0.15 2 -0.18 3 -0.18 4 0.18 5 0.18 6 -0.15 7 0.18 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 1 6 4 5 6 7 8 9 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> 0000000D00000001 > <PUBCHEM_MMFF94_ENERGY> 17.178 > <PUBCHEM_FEATURE_SELFOVERLAP> 5.074 > <PUBCHEM_SHAPE_FINGERPRINT> 14128692 85 18195534692389352310 161256 15 18339366266573470758 16945 1 18338516442753526437 193761 8 18194401082831642372 20645477 70 18411412887571844543 21040471 1 17762055845042675265 21501502 16 18267306434646727848 23235685 24 18336822112430642241 23402655 69 18340188719342752797 23552423 10 18261960617834277806 241688 4 18120375354368806208 2748010 2 18265892467046371637 29004967 10 18334299794354896329 5084963 1 18128531574583948915 528862 383 18335132098803104722 528886 8 18267580380556149312 68250623 7 18268719302819638041 > <PUBCHEM_SHAPE_MULTIPOLES> 190.83 3.87 1.95 0.63 1.34 0.45 0 0.22 0 -1.04 0 -0.01 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 369.266 > <PUBCHEM_SHAPE_VOLUME> 115.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D0200: 1,2,4-Trichlorobenzene