ContaminantDB: Showing structure for CHEM003621: Isobutene

8255
  -OEChem-10201909393D

12 11  0     0  0  0  0  0  0999 V2000
    0.0000   -0.0612    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2734    0.7314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2728    0.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006   -1.4025   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3240    1.3689    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3238    1.3688   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1599    0.0883   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3228    1.3698   -0.8887 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3229    1.3699    0.8886 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1598    0.0900   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9273   -1.9667   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256   -1.9675   -0.0001 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  4  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8255

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.28
11 0.15
12 0.15
2 0.14
3 0.14
4 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 1 2 3 4 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0000203F00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8593

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9218943753826980297
20096714 4 18411700963142856664
21015797 1 9079118881581458759
5943 1 12245728995357792619

> <PUBCHEM_SHAPE_MULTIPOLES>
82.32
1.43
1.38
0.62
0
0.49
0
-0.59
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
138.332

> <PUBCHEM_SHAPE_VOLUME>
57.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM003621: Isobutene

Structure for CHEM003621: Isobutene