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Showing structure for CHEM004101: 5-Nitro-o-toluidine
7444 -OEChem-10091907263D 19 19 0 0 0 0 0 0 0999 V2000 3.0883 0.8946 -0.0002 O 0 5 0 0 0 0 0 0 0 0 0 0 2.7823 -1.2791 0.0002 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1681 -1.9378 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.3330 -0.1074 -0.0001 N 0 3 0 0 0 0 0 0 0 0 0 0 -1.8354 0.4799 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3133 -0.8136 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9271 0.0905 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0679 -1.0082 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9761 1.5788 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4051 1.3841 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3106 0.7181 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4528 -2.0259 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 2.5933 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0440 2.2635 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7699 0.2838 0.8943 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5500 1.7873 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7701 0.2839 -0.8940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1724 -1.8281 -0.0009 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7713 -2.8684 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 4 2 0 0 0 0 3 6 1 0 0 0 0 3 18 1 0 0 0 0 3 19 1 0 0 0 0 4 7 1 0 0 0 0 5 6 2 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 6 8 1 0 0 0 0 7 8 2 0 0 0 0 7 10 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 11 15 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 M CHG 2 1 -1 4 1 M END > <PUBCHEM_COMPOUND_CID> 7444 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 16 1 -0.52 10 -0.15 11 0.14 12 0.15 13 0.15 14 0.15 18 0.4 19 0.4 2 -0.52 3 -0.9 4 0.91 5 -0.14 6 0.1 7 0.13 8 -0.15 9 -0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 6 1 1 acceptor 1 1 anion 1 2 acceptor 1 3 cation 1 3 donor 6 5 6 7 8 9 10 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> 00001D1400000001 > <PUBCHEM_MMFF94_ENERGY> 42.3895 > <PUBCHEM_FEATURE_SELFOVERLAP> 30.528 > <PUBCHEM_SHAPE_FINGERPRINT> 10857977 72 18268418195679370904 12032990 46 18409738330940338947 12932764 1 17530676585367564676 14325111 11 18410856529738795649 16945 1 18338516343937597637 193761 8 17906172102876552741 20871998 184 18201442527390030695 21040471 1 18266740190595828229 23235685 24 18340762655073300389 23402539 116 18200298919322392669 23402655 69 18051111620490816221 23552423 10 18260550077575476278 241688 4 14807685058018945089 2748010 2 18267301117714540293 369184 2 18410291393499100288 5084963 1 18129093420693767377 528886 8 18411695491449220385 > <PUBCHEM_SHAPE_MULTIPOLES> 204.67 4.38 1.73 0.58 1.15 0.27 0 0.03 0 -0.42 0 -0.06 -0.02 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 428.208 > <PUBCHEM_SHAPE_VOLUME> 117.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004101: 5-Nitro-o-toluidine