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Showing structure for CHEM045162: α,α,α-trifluoro-o-toluidine
6922 -OEChem-10101916113D 17 17 0 0 0 0 0 0 0999 V2000 2.0938 1.4888 -0.0006 F 0 0 0 0 0 0 0 0 0 0 0 0 2.1202 -0.3895 1.0837 F 0 0 0 0 0 0 0 0 0 0 0 0 2.0982 -0.3927 -1.0908 F 0 0 0 0 0 0 0 0 0 0 0 0 0.0513 -2.2322 0.0015 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0731 0.2082 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6310 -0.9959 0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6176 1.4201 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5670 0.2297 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0259 -0.9881 0.0018 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0124 1.4279 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7166 0.2238 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0899 2.3698 -0.0006 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5871 -1.9191 0.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5505 2.3713 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8027 0.2300 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0615 -2.2636 0.0028 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4747 -3.0963 0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 2 8 1 0 0 0 0 3 8 1 0 0 0 0 4 6 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 5 6 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 10 11 2 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6922 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 17 1 -0.34 10 -0.15 11 -0.15 12 0.15 13 0.15 14 0.15 15 0.15 16 0.4 17 0.4 2 -0.34 3 -0.34 4 -0.9 5 -0.14 6 0.1 7 -0.15 8 1.16 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 4 cation 1 4 donor 6 5 6 7 9 10 11 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 11 > <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> 00001B0A00000001 > <PUBCHEM_MMFF94_ENERGY> 30.4901 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 12524768 44 18269559510155253917 12897270 3 18410576154442407589 16945 1 18338517426575213893 18185500 45 17974567206148866895 20645464 45 18059847389836689896 20871998 184 17984426505493422383 21040471 1 18338517413516219205 23552423 10 18335143063738482415 23559900 14 18127984001695103262 241688 4 17185315340118033347 2748010 2 18338236076099885373 29004967 10 16343702135980131217 369184 2 18040427811145672889 5084963 1 18131638854583946961 > <PUBCHEM_SHAPE_MULTIPOLES> 199.57 3.35 1.77 0.73 0.11 0.35 0 -0.55 -0.01 -0.21 0 0.3 0.05 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 421.67 > <PUBCHEM_SHAPE_VOLUME> 112.6 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM045162: α,α,α-trifluoro-o-toluidine