ContaminantDB: Showing structure for CHEM005250: CYCLOHEXYL FORMATE

20358
  -OEChem-09042103383D

21 21  0     0  0  0  0  0  0999 V2000
    1.4701    0.9625   -0.3285 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.8695    0.4496 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2610    0.4343    0.2060 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8865    1.4072   -0.0621 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0122   -0.9398   -0.4038 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2231    0.8413    0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3488   -1.5059    0.0644 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4952   -0.5329   -0.2014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5820    0.2029   -0.1302 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3792    0.3371    1.2940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9326    1.6362   -1.1348 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6861    2.3631    0.4366 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7411   -1.6930   -0.1700 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0108   -0.8573   -1.4991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0309    1.5305    0.1356 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2228    0.7626    1.5002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2972   -1.7251    1.1381 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5482   -2.4547   -0.4466 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4263   -0.9394    0.2091 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6412   -0.4297   -1.2836 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4417    0.7162   -0.5876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
20358

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
2
4
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
2 -0.57
21 0.06
3 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
3.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
00004F8600000001

> <PUBCHEM_MMFF94_ENERGY>
10.5495

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18272361018459033297
14325111 11 18411983541899717168
15310529 11 17095243609532031716
16714656 1 18411420622206083357
16945 1 18411141307434333847
18185500 45 18122063379563609662
20871998 184 18130792325220417871
21040471 1 18269563753635800229
23235685 24 18341891844914529289
23552423 10 18116997886639711732
29004967 10 15719110266576608852
369184 2 15339119030721270559
5084963 1 18411415107346821041

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
3.79
1.49
0.67
1.56
0.07
0
0.28
-0.22
-0.47
0
-0.01
0.01
-0.22

> <PUBCHEM_SHAPE_SELFOVERLAP>
337.255

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM005250: CYCLOHEXYL FORMATE

Structure for CHEM005250: CYCLOHEXYL FORMATE