Bovine Metabolome Database: Showing structure for BMDB0062273 (Cyclohexane)

8078
  -OEChem-09042102123D

18 18  0     0  0  0  0  0  0999 V2000
   -1.2838   -0.6910    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2404    0.7662   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0435   -1.4573   -0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0435    1.4573    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2404   -0.7663    0.2258 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2838    0.6911   -0.2257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1821   -1.1746   -0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3588   -0.7314    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3129    0.8110   -1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1083    1.3025    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0460   -1.5425   -1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0739   -2.4771    0.1741 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0459    1.5425    1.3195 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0738    2.4771   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3129   -0.8111    1.3194 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1083   -1.3026   -0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1821    1.1746    0.1742 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3590    0.7315   -1.3194 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  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  1  0  0  0  0
  2  9  1  0  0  0  0
  2 10  1  0  0  0  0
  3  5  1  0  0  0  0
  3 11  1  0  0  0  0
  3 12  1  0  0  0  0
  4  6  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5  6  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8078

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
00001F8E00000001

> <PUBCHEM_MMFF94_ENERGY>
-3.5609

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18049457116586536972
20096714 4 17907303508551530834
21040471 1 18338796835377353517
29004967 10 17753336657820641491

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
1.68
1.68
0.67
0
0
0
0
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
230.793

> <PUBCHEM_SHAPE_VOLUME>
75.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

Download:

MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for BMDB0062273 (Cyclohexane)

Structure for BMDB0062273 (Cyclohexane)