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Showing structure for FDB003279 (Methyl isobutyrate)
11039 -OEChem-09042103323D 17 16 0 0 0 0 0 0 0999 V2000 1.2444 -0.6176 -0.2804 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4814 1.4522 0.3930 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0811 -0.2479 -0.3791 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3427 -1.4906 0.4635 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1737 0.7966 -0.1664 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2841 0.3240 -0.0391 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5876 -0.2165 0.0084 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0702 -0.5161 -1.4425 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3414 -1.8933 0.2641 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2727 -1.2665 1.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6192 -2.2834 0.2453 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1538 0.3975 -0.4481 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9860 1.6880 -0.7750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2243 1.1148 0.8809 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6904 0.0251 1.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8690 0.6393 -0.6125 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2503 -1.0537 -0.2267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 6 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 8 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 5 12 1 0 0 0 0 5 13 1 0 0 0 0 5 14 1 0 0 0 0 7 15 1 0 0 0 0 7 16 1 0 0 0 0 7 17 1 0 0 0 0 M END > <PUBCHEM_COMPOUND_CID> 11039 > <PUBCHEM_CONFORMER_RMSD> 0.4 > <PUBCHEM_CONFORMER_DIVERSEORDER> 1 2 3 > <PUBCHEM_MMFF94_PARTIAL_CHARGES> 5 1 -0.43 2 -0.57 3 0.06 6 0.66 7 0.28 > <PUBCHEM_EFFECTIVE_ROTOR_COUNT> 2 > <PUBCHEM_PHARMACOPHORE_FEATURES> 2 1 2 acceptor 3 3 4 5 hydrophobe > <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> 1 > <PUBCHEM_CONFORMER_ID> 00002B1F00000001 > <PUBCHEM_MMFF94_ENERGY> 7.5528 > <PUBCHEM_FEATURE_SELFOVERLAP> 10.148 > <PUBCHEM_SHAPE_FINGERPRINT> 16714656 1 18187083906052706741 20096714 4 18411696578260653437 21040471 1 18263642879246189309 23552423 10 18114183089839006902 24536 1 18118387669432231053 29004967 10 18273501186489982050 5460574 1 8718821002875874093 > <PUBCHEM_SHAPE_MULTIPOLES> 132.32 3.03 1.34 0.67 1.24 0.11 0 0.08 0.09 -0.49 -0.22 -0.06 0.02 0.2 > <PUBCHEM_SHAPE_SELFOVERLAP> 239.97 > <PUBCHEM_SHAPE_VOLUME> 86.1 > <PUBCHEM_COORDINATE_TYPE> 2 5 10 $$$$
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Structure for FDB003279 (Methyl isobutyrate)