ContaminantDB: Showing structure for CHEM006627: 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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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM006627: METHYL ISOBUTYRATE

Structure for CHEM006627: METHYL ISOBUTYRATE