ContaminantDB: Showing structure for CHEM012947: 1,4-Hexadiene

5365552
  -OEChem-10091912193D

16 15  0     0  0  0  0  0  0999 V2000
   -0.7157   -0.8179    0.3260 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6267   -0.5007   -0.2660 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5962    0.1511    0.3926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8226   -0.1170   -0.4044 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9291    0.4747   -0.1966 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6137    0.8098    0.1484 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8814   -1.8998    0.2598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7379   -0.5684    1.3942 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8051   -0.8305   -1.2870 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4239    0.4804    1.4139 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9920   -0.3915   -1.4428 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0836    1.5580   -0.1958 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0257    0.1172   -1.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7220    0.0137    0.4002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4012    1.2771   -0.4327 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913    1.1179    1.1809 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  2  0  0  0  0
  2  9  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  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
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
5365552

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
4
9
3
10
2
1
6
5
7
8

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 0.28
10 0.15
11 0.15
15 0.15
16 0.15
2 -0.29
3 -0.29
4 -0.29
5 0.14
6 -0.3
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 5 hydrophobe
1 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0051DF3000000004

> <PUBCHEM_MMFF94_ENERGY>
0.3184

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 12107787449281835788
14390081 3 18343297084872262944
20096714 4 18410570678211327539
21040471 1 18411133645223467626
5460574 1 10663824082762562135

> <PUBCHEM_SHAPE_MULTIPOLES>
123.48
4.31
0.92
0.71
0.86
0.01
0
-1.5
0.16
-0.23
-0.03
0
0.01
-0.05

> <PUBCHEM_SHAPE_SELFOVERLAP>
216.355

> <PUBCHEM_SHAPE_VOLUME>
81.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM012947: 1,4-Hexadiene

Structure for CHEM012947: 1,4-Hexadiene