ContaminantDB: Showing structure for CHEM026536: 1-Methyl-1,3-cyclohexadiene

121731
  -OEChem-09042103473D

17 17  0     0  0  0  0  0  0999 V2000
    0.3078   -1.2933    0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2123   -1.2566   -0.1167 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0140    0.0369    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385    0.1009    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3277    1.1915   -0.0338 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1106    1.2239    0.0498 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5119   -0.0034   -0.0436 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7520   -2.0140   -0.5675 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4940   -1.6836    1.1394 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7010   -1.9450    0.5830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4244   -1.6372   -1.1237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9218    0.1616    0.0467 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8369    2.1468   -0.1118 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9091   -0.4815    0.8575 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9490    0.9984   -0.1104 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8471   -0.5728   -0.9165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5920    2.1925    0.1290 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  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  2  0  0  0  0
  4 12  1  0  0  0  0
  5  6  1  0  0  0  0
  5 13  1  0  0  0  0
  6 17  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
121731

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 0.14
12 0.15
13 0.15
17 0.15
2 0.14
3 -0.28
4 -0.29
5 -0.15
6 -0.15
7 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

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

> <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>
0001DB8300000001

> <PUBCHEM_MMFF94_ENERGY>
4.8935

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410578379029602068
18185500 45 18408318908293653731
20096714 4 18266460905967873635
21040471 1 18266740181884502896
23552423 10 18260834769799553534
29004967 10 15357697470380180096

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.56
1.5
0.62
1.08
0.09
0
0
0.05
-0.37
-0.01
0
0
-0.04

> <PUBCHEM_SHAPE_SELFOVERLAP>
283.611

> <PUBCHEM_SHAPE_VOLUME>
83.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM026536: 1-Methyl-1,3-cyclohexadiene

Structure for CHEM026536: 1-Methyl-1,3-cyclohexadiene