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

FORMULA: C10H10O3
MASS: 178.1846
EXACT MASS: 178.0629942
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    2.1808     2.4775     2.1880     1.4339     0.8250     1.4283 
   O   8    2.4717     2.9766     2.8636     2.1892     1.4296     1.6488 
   O   9    2.8568     2.9781     2.4812     1.6540     1.4295     2.1824 
   C  10    3.5944     3.7839     3.3061     2.4790     2.1831     2.8572 
   O  11    0.8249     1.4303     2.1842     2.4769     2.1804     1.4264 
   C  12    1.4289     1.6500     2.4755     2.9761     2.8562     2.1803 
   C  13    2.1827     2.4751     3.3006     3.7823     3.5941     2.8554 

              C   7      O   8      O   9      C  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8270     0.0000 
   O   9    0.8250     1.4313     0.0000 
   C  10    1.4289     1.6520     0.8249     0.0000 
   O  11    2.8547     2.9687     3.5939     4.2836     0.0000 
   C  12    3.5936     3.7753     4.2857     5.0162     0.8250     0.0000 
   C  13    4.2837     4.3588     5.0164     5.7126     1.4290     0.8251 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.1456525957
   C   2    0.0374999228
   C   3    0.0033407618
   C   4    0.0066409979
   C   5    0.0786775539
   C   6    0.0439289017
   C   7    0.3414222566
   O   8   -0.2448911678
   O   9   -0.4413263187
   C  10    0.2559505710
   O  11   -0.4504083879
   C  12    0.1796133471
   C  13    0.0438989659


BOND ANGLES
  11    1    2   O3  Car  Car    119.911
   1    2    3  Car  Car  Car    119.936
   6    5    7  Car  Car   C2    120.020
   5    7    8  Car   C2   O2    119.843
   5    7    9  Car   C2   O3    120.080
   9    7    8   O3   C2   O2    120.078
   8    7    9   O2   C2   O3    120.078
   7    9   10   C2   O3   C3    120.005
   2    1   11  Car  Car   O3    119.911
   1   11   12  Car   O3   C2    119.999
   7    5    6   C2  Car  Car    120.020
   5    6    1  Car  Car  Car    120.135


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