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Showing structure for CDB005505 (2-Amino-4-Methoxypyridine)
10898715 -OEChem-12282221093D 17 17 0 0 0 0 0 0 0999 V2000 -2.0327 -0.9092 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6608 0.9956 -0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7393 -1.1288 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8234 -0.2859 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3482 -1.0347 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5540 -0.3520 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7545 1.1029 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5007 1.6898 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1925 -0.0777 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3081 -2.1196 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6129 1.7629 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6098 2.7695 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0651 -0.7391 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 0.5304 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2509 0.5303 0.9092 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7114 -2.0503 0.4190 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6179 -0.6257 0.0063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 9 1 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 3 6 1 0 0 0 0 3 16 1 0 0 0 0 3 17 1 0 0 0 0 4 5 2 0 0 0 0 4 7 1 0 0 0 0 5 6 1 0 0 0 0 5 10 1 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 10898715 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 14 1 -0.36 10 0.15 11 0.15 12 0.15 16 0.4 17 0.4 2 -0.62 3 -0.9 4 0.08 5 -0.15 6 0.41 7 -0.15 8 0.16 9 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 1 > <PUBCHEM_PHARMACOPHORE_FEATURES> 4 1 1 acceptor 1 3 donor 3 2 3 6 cation 6 2 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> 2 > <PUBCHEM_CONFORMER_ID> 00A64D1B00000001 > <PUBCHEM_MMFF94_ENERGY> 36.9037 > <PUBCHEM_FEATURE_SELFOVERLAP> 20.297 > <PUBCHEM_SHAPE_FINGERPRINT> 18185500 45 18341611585065260903 21040471 1 17906172111081417444 23402655 69 18340472418964686749 23552423 10 18260551146895777902 2748010 2 18410567353864702404 29004967 10 18335140942061412153 5084963 1 18272369754422545787 > <PUBCHEM_SHAPE_MULTIPOLES> 169.38 3.62 1.52 0.59 1.51 0.45 0 -1.08 0 -0.46 0 0.02 0.01 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 347.823 > <PUBCHEM_SHAPE_VOLUME> 97.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CDB005505 (2-Amino-4-Methoxypyridine)