SMILES:C12(C(=O)O)CC3CC(C1)CC(C2)C3	

FORMULA: C11H16O2
MASS: 180.2435
EXACT MASS: 180.1150298
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.2500     0.0000 
   C   3    1.2471     2.1634     0.0000 
   C   4    1.2507     2.1654     2.1625     0.0000 
   C   5    0.4684     1.6522     0.8409     1.3804     0.0000 
   C   6    0.7625     2.0125     1.0879     1.0920     0.4717     0.0000 
   C   7    2.1654     3.3074     2.4978     1.2500     2.0205     1.5528 
   C   8    2.1634     3.3061     1.2500     2.4978     1.6983     1.5499 
   O   9    2.1654     1.2507     3.3055     2.5000     2.6318     2.8513 
   C  10    1.3354     2.4626     1.9110     0.5558     1.2666     0.8404 
   C  11    2.5000     3.7500     2.1634     2.1654     2.1386     1.7375 
   C  12    1.3378     2.4640     0.5513     1.9191     0.8694     0.8443 
   O  13    2.1634     1.2471     2.5000     3.3055     2.3934     2.8498 

              C   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    2.1625     0.0000 
   O   9    3.7500     4.3288     0.0000 
   C  10    0.8457     2.0145     2.9785     0.0000 
   C  11    1.2507     1.2471     4.5071     1.6111     0.0000 
   C  12    2.0221     0.8427     3.4993     1.5542     1.6132     0.0000 
   O  13    4.3288     3.7500     2.1625     3.4949     4.5061     2.9777 

              O  13
              -----------
   O  13    0.0000 



ATOMIC CHARGES
   C   1    0.0937924714
   C   2    0.3637930172
   C   3    0.0107013762
   C   4    0.0107013762
   C   5    0.0107013762
   C   6    0.0005328668
   C   7    0.0005328668
   C   8    0.0005328668
   O   9   -0.2456834636
   C  10    0.0000262366
   C  11    0.0000262366
   C  12    0.0000262366
   O  13   -0.2456834636


BOND ANGLES
  10    7    4   C3   C3   C3     21.380
   7    4    1   C3   C3   C3    119.982
  12    8    3   C3   C3   C3     20.854
   8    3    1   C3   C3   C3    120.077
   8   11    7   C3   C3   C3    119.941
  11    7    4   C3   C3   C3    119.982
  11    7   10   C3   C3   C3     98.602
   3    8   12   C3   C3   C3     20.854
   8   12    6   C3   C3   C3    133.495
   4    7   10   C3   C3   C3     21.380
   7   10    6   C3   C3   C3    134.131
   7   11    8   C3   C3   C3    119.941
  11    8    3   C3   C3   C3    120.077
  11    8   12   C3   C3   C3     99.222


TORSION ANGLES
   9    2    1    3    179.974
   9    2    1    4      0.026
   9    2    1    5    179.974
  13    2    1    3      0.026
  13    2    1    4    179.974
  13    2    1    5      0.026
   8    3    1    2    179.974
   8    3    1    4      0.026
   8    3    1    5      0.026
   7    4    1    2    179.974
   7    4    1    3      0.026
   7    4    1    5      0.026
   6    5    1    2    179.974
   6    5    1    3    179.974
   6    5    1    4      0.026
  10    6    5    1      0.026
  12    6    5    1    179.974
  11    7    4    1      0.026
  10    7    4    1      0.026
  12    8    3    1      0.026
  11    8    3    1      0.026
   7   10    6    5    179.974
   7   10    6   12      0.026
   8   11    7    4      0.026
   8   11    7   10      0.026
   8   12    6    5    179.974
   8   12    6   10      0.026
   3    8   12    6    179.974
  11    8   12    6      0.026
   4    7   10    6    179.974
  11    7   10    6      0.026
   7   11    8    3      0.026
   7   11    8   12      0.026


CHIRAL ATOMS
   C     1 is chiral: counterclockwise
   C     6 is chiral: counterclockwise
   C     7 is chiral: counterclockwise
   C     8 is chiral: counterclockwise