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octahydronaphthalene-1,5-dione
octahydronaphthalene-1,5-dione ID: B187271
CAS:13913-82-1
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:C12C(C(=O)CCC2)CCCC1=O	
FORMULA: C10H14O2
MASS: 166.2170
EXACT MASS: 166.0993797
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      O   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7500     0.0000 
   C   3    0.7504     1.2993     0.0000 
   C   4    1.2993     0.7504     1.9849     0.0000 
   O   5    1.2993     1.9845     0.7500     2.5986     0.0000 
   O   6    1.9804     1.2931     2.5923     0.7501     3.2646     0.0000 
   C   7    1.2993     0.7504     1.5000     1.3000     2.2500     1.4900 
   C   8    0.7504     1.2993     1.3000     1.5000     1.5008     2.2500 
   C   9    1.5050     1.3000     2.2554     0.7463     2.7110     1.2984 
   C  10    1.2875     1.4900     0.7396     2.2404     1.2931     2.6872 
   C  11    1.3000     1.4967     1.9873     1.2921     2.2554     1.9808 
   C  12    1.4900     1.2875     1.2931     1.9735     1.9804     2.2296 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.9849     0.0000 
   C   9    1.9842     1.3065     0.0000 
   C  10    1.2931     1.9735     2.6963     0.0000 
   C  11    2.2471     0.7546     0.7500     2.5875     0.0000 
   C  12    0.7396     2.2404     2.5875     0.7500     2.6917     0.0000 




ATOMIC CHARGES
   C   1    0.0645147465
   C   2    0.0645147465
   C   3    0.1506473357
   C   4    0.1506473357
   O   5   -0.2960601039
   O   6   -0.2960601039
   C   7    0.0081916376
   C   8    0.0081916376
   C   9    0.0645147465
   C  10    0.0645147465
   C  11    0.0081916376
   C  12    0.0081916376


BOND ANGLES
   2    1    3   C3   C3   C2    119.982
   2    1    8   C3   C3   C3    119.982
   3    1    8   C2   C3   C3    120.037
   1    2    4   C3   C3   C2    119.982
   1    2    7   C3   C3   C3    119.982
   4    2    7   C2   C3   C3    120.037
   1    3    5   C3   C2   O2    119.982
   1    3   10   C3   C2   C3    119.553
   5    3   10   O2   C2   C3    120.466
   2    4    6   C3   C2   O2    119.027
   2    4    9   C3   C2   C3    120.589
   6    4    9   O2   C2   C3    120.385
   2    7   12   C3   C3   C3    119.553
   1    8   11   C3   C3   C3    119.491
   4    9   11   C2   C3   C3    119.430
   3   10   12   C2   C3   C3    120.466
   8   11    9   C3   C3   C3    120.528
   7   12   10   C3   C3   C3    120.466


TORSION ANGLES
   4    2    1    3    179.974
   4    2    1    8      0.026
   7    2    1    3      0.026
   7    2    1    8    179.974
   5    3    1    2    179.974
   5    3    1    8      0.026
  10    3    1    2      0.026
  10    3    1    8    179.974
   6    4    2    1    179.974
   6    4    2    7      0.026
   9    4    2    1      0.026
   9    4    2    7    179.974
  12    7    2    1      0.026
  12    7    2    4    179.974
  11    8    1    2      0.026
  11    8    1    3    179.974
   4    9   11    8      0.026
  12   10    3    1      0.026
  12   10    3    5    179.974
   9   11    8    1      0.026
   7   12   10    3      0.026
   2    4    9   11      0.026
   6    4    9   11    179.974
   2    7   12   10      0.026


CHIRAL ATOMS
   2    7   12   10      0.026
   2    7   12   10      0.026