SMILES:c1(cccc(c1)C(=O)OC)CC=C	

FORMULA: C11H12O2
MASS: 176.2118
EXACT MASS: 176.0837296
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   C   4    1.6520     1.4312     0.8271     0.0000 
   C   5    1.4273     1.6525     1.4341     0.8305     0.0000 
   C   6    0.8229     1.4305     1.6530     1.4326     0.8241     0.0000 
   C   7    0.8249     1.4303     2.1842     2.4769     2.1804     1.4264 
   C   8    1.4289     1.6500     2.4755     2.9761     2.8562     2.1803 
   C   9    2.1827     2.4751     3.3006     3.7823     3.5941     2.8554 
   C  10    2.1808     2.4775     2.1880     1.4339     0.8250     1.4283 
   O  11    2.8562     2.9772     2.4801     1.6530     1.4289     2.1820 
   C  12    3.5942     3.7832     3.3051     2.4780     2.1827     2.8572 
   O  13    2.4727     2.9769     2.8630     2.1881     1.4290     1.6498 

              C   7      C   8      C   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8250     0.0000 
   C   9    1.4290     0.8251     0.0000 
   C  10    2.8547     3.5936     4.2837     0.0000 
   O  11    3.5934     4.2851     5.0159     0.8250     0.0000 
   C  12    4.2836     5.0160     5.7126     1.4289     0.8250     0.0000 
   O  13    2.9704     3.7768     4.3607     0.8250     1.4289     1.6500 

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



ATOMIC CHARGES
   C   1   -0.0175917825
   C   2   -0.0039310488
   C   3   -0.0001032861
   C   4    0.0064181241
   C   5    0.0753463380
   C   6    0.0025020622
   C   7    0.0523023570
   C   8   -0.0214264102
   C   9   -0.0045584507
   C  10    0.3413115746
   O  11   -0.4413273008
   C  12    0.2559505652
   O  13   -0.2448927419


BOND ANGLES
   7    1    2   C3  Car  Car    119.911
   1    2    3  Car  Car  Car    119.936
   2    1    7  Car  Car   C3    119.911
   1    7    8  Car   C3   C2    119.999
   6    5   10  Car  Car   C2    120.020
   5   10   11  Car   C2   O3    119.999
   5   10   13  Car   C2   O2    120.002
  13   10   11   O2   C2   O3    120.000
  10   11   12   C2   O3   C3    119.999
  10    5    6   C2  Car  Car    120.020
   5    6    1  Car  Car  Car    120.135
  11   10   13   O3   C2   O2    120.000


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