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Showing structure for CHEM016465: 5-Methyl-3-isoxazolamine
66172 -OEChem-10201903213D 13 13 0 0 0 0 0 0 0999 V2000 0.6809 -1.1060 -0.0001 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 -1.1725 0.0001 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4020 0.5276 -0.0002 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0673 0.1955 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0381 1.0045 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1141 0.1002 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5131 0.4506 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0561 2.0849 0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 0.0130 -0.8873 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7248 1.5244 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9812 0.0131 0.8872 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6568 1.5107 -0.0001 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1828 -0.1211 -0.0002 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 4 1 0 0 0 0 2 6 2 0 0 0 0 3 6 1 0 0 0 0 3 12 1 0 0 0 0 3 13 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 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 66172 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 10 1 -0.02 12 0.4 13 0.4 2 -0.41 3 -0.88 4 -0.04 5 -0.15 6 0.37 7 0.18 8 0.15 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0 > <PUBCHEM_PHARMACOPHORE_FEATURES> 3 1 3 donor 3 2 3 6 cation 5 1 2 4 5 6 rings > <PUBCHEM_HEAVY_ATOM_COUNT> 7 > <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> 0001027C00000001 > <PUBCHEM_MMFF94_ENERGY> 3.2705 > <PUBCHEM_FEATURE_SELFOVERLAP> 15.223 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18408888451217105292 20096714 4 18410856576851404720 21040471 1 18410856559666221796 23552423 10 18260551160303114118 29004967 10 14996278115568366728 5460574 1 9223232944360162753 > <PUBCHEM_SHAPE_MULTIPOLES> 128.23 2.78 1.11 0.58 0.38 0.19 0 -0.59 0 -0.08 0 0.03 -0.03 0 > <PUBCHEM_SHAPE_SELFOVERLAP> 260.696 > <PUBCHEM_SHAPE_VOLUME> 75.7 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM016465: 5-Methyl-3-isoxazolamine