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Showing structure for CHEM004014: Aziridine, 2-methyl
6377 -OEChem-10091907233D 11 11 0 1 0 0 0 0 0999 V2000 0.8577 -0.7404 0.1261 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 0.0046 -0.4736 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9357 0.7147 0.1272 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5515 0.0211 0.2203 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3270 -0.0478 -1.5505 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6705 1.1497 -0.5359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8268 1.1883 1.0928 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4593 -1.1219 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1247 0.9039 -0.0803 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1341 -0.8660 -0.0485 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4496 0.0407 1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 3 1 0 0 0 0 1 8 1 0 0 0 0 2 3 1 0 0 0 0 2 4 1 0 0 0 0 2 5 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 6377 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 2 1 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 8 1 -0.68 2 -0.04 3 -0.04 4 0.09 5 0.1 6 0.1 7 0.1 8 0.36 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 0.6 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 1 cation 1 1 donor > <PUBCHEM_HEAVY_ATOM_COUNT> 4 > <PUBCHEM_ATOM_DEF_STEREO_COUNT> 0 > <PUBCHEM_ATOM_UDEF_STEREO_COUNT> 1 > <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> 000018E900000002 > <PUBCHEM_MMFF94_ENERGY> 6.4113 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 139733 1 10447342333602321186 20096714 4 18059576965557877465 21015797 1 8716346036630014950 5943 1 12491595102729079676 > <PUBCHEM_SHAPE_MULTIPOLES> 77.34 1.63 0.84 0.68 0.53 0 -0.03 -0.1 0.18 -0.2 0.03 0.04 -0.01 -0.01 > <PUBCHEM_SHAPE_SELFOVERLAP> 136.887 > <PUBCHEM_SHAPE_VOLUME> 52.3 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for CHEM004014: Aziridine, 2-methyl