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Showing structure for T3D4218: 2,6-Dimethylaniline
6896 -OEChem-10201913293D 20 20 0 0 0 0 0 0 0999 V2000 -0.0004 -2.1821 0.0006 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 -0.7679 0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -0.0703 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2080 -0.0706 0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2078 1.3246 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2081 1.3243 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0002 2.0219 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5177 -0.7897 -0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5175 -0.7903 -0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1394 1.8842 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1398 1.8838 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 3.1080 -0.0003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6133 -1.4139 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6144 -1.4143 0.8935 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3638 -0.0935 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6142 -1.4156 0.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6130 -1.4137 -0.8964 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3638 -0.0943 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8685 -2.6980 0.0019 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8695 -2.6977 0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 19 1 0 0 0 0 1 20 1 0 0 0 0 2 3 2 0 0 0 0 2 4 1 0 0 0 0 3 5 1 0 0 0 0 3 8 1 0 0 0 0 4 6 2 0 0 0 0 4 9 1 0 0 0 0 5 7 2 0 0 0 0 5 10 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 7 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 16 1 0 0 0 0 9 17 1 0 0 0 0 9 18 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6896 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.9 10 0.15 11 0.15 12 0.15 19 0.4 2 0.1 20 0.4 3 -0.14 4 -0.14 5 -0.15 6 -0.15 7 -0.15 8 0.14 9 0.14 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 1 cation 1 1 donor 6 2 3 4 5 6 7 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> 00001AF000000001 > <PUBCHEM_MMFF94_ENERGY> 34.4281 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12423570 1 11040818956237830128 16945 1 18410575084663111398 18185500 45 18266457611754298853 193761 8 17689997834434961735 21040471 1 17906452482457248357 23552423 10 18045230336328692614 241688 4 18410575054598581025 2748010 2 18410288116428815869 29004967 10 18263364857412791217 5084963 1 18202283601897291099 > <PUBCHEM_SHAPE_MULTIPOLES> 180.23 2.72 2.09 0.61 0 0.2 0 -0.83 0 0 0 0 0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 371.684 > <PUBCHEM_SHAPE_VOLUME> 105.4 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for T3D4218: 2,6-Dimethylaniline