ContaminantDB: Showing structure for CHEM041484: 6beta,7beta,10beta-Cadina-1,4-diene

57357909
  -OEChem-10012103363D

12 16  0     1  0  0  0  0  0999 V2000
   -0.6540    1.0838    0.4091 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6558    1.0833   -0.4074 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2706   -0.0334   -0.4380 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2706   -0.0360    0.4379 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.0174   -0.0315    1.2493 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0173   -0.0296   -1.2494 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700   -1.0183    0.4689 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5684   -1.0183   -0.4705 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1577    1.9441    0.8321 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1608    1.9435   -0.8291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2785   -0.1027   -0.8257 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2783   -0.1076    0.8255 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  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 10  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  2  0  0  0  0
  6  8  2  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
57357909

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 0.14
2 0.14
3 0.28
4 0.28
5 -0.28
6 -0.28
7 -0.14
8 -0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

> <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>
036B365500000001

> <PUBCHEM_MMFF94_ENERGY>
129.2

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 14785971034467261218
13024252 1 13067798762738619441
137420 1 18049199706063548833
16945 1 15737437669285807123
369184 2 8103628102986353443

> <PUBCHEM_SHAPE_MULTIPOLES>
164.64
1.21
1.17
1.15
0
0.05
0
0.02
0
0
0
0
-0.02
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
434.598

> <PUBCHEM_SHAPE_VOLUME>
83.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$

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MOL SDF 3D-SDF PDB SMILES InChI

Showing structure for CHEM041484: 6beta,7beta,10beta-Cadina-1,4-diene

Structure for CHEM041484: 6beta,7beta,10beta-Cadina-1,4-diene