SMILES:c1(c(cc(C(=O)O)cc1OC)OC)Br	

FORMULA: C9H9BrO4
MASS: 261.0694
EXACT MASS: 259.9684208
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.4879     0.0000 
   C   3    0.7458     1.2875     0.0000 
   C   4    0.7468     1.2915     1.2935     0.0000 
   C   5    2.2305     0.7426     1.9678     1.9673     0.0000 
   C   6    1.2864     0.7391     0.7426     1.4875     1.2875     0.0000 
   C   7    1.2875     0.7458     1.4879     0.7432     1.2864     1.2843 
   O   8    2.6785     1.2875     2.5750     2.2270     0.7432     1.9653 
  Br   9    0.7354     2.2233     1.2822     1.2833     2.9660     1.9583 
   O  10    2.6816     1.2864     2.2305     2.5778     0.7458     1.4879 
   O  11    1.2843     1.9637     0.7391     1.9673     2.5750     1.2875 
   O  12    1.2822     1.9687     1.9646     0.7375     2.5748     2.2250 
   C  13    1.9673     2.2333     2.5778     1.2843     2.6790     2.6780 
   C  14    1.9660     2.2270     1.2843     2.5778     2.6808     1.4879 

              C   7      O   8     Br   9      O  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.4838     0.0000 
  Br   9    1.9596     3.3970     0.0000 
   O  10    1.9673     1.2915     3.3999     0.0000 
   O  11    2.2270     3.2385     1.4792     2.6808     0.0000 
   O  12    1.2885     2.6789     1.4771     3.2411     2.5665     0.0000 
   C  13    1.4875     2.5707     2.2275     3.4076     3.2376     0.7504 
   C  14    2.6786     3.4064     2.2250     2.5750     0.7458     3.2345 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    3.8621     0.0000 



ATOMIC CHARGES
   C   1    0.1022837676
   C   2    0.0858240693
   C   3    0.1479924359
   C   4    0.1479924359
   C   5    0.3879527864
   C   6    0.0441907284
   C   7    0.0441907284
   O   8   -0.2405492907
  Br   9   -0.0426657318
   O  10   -0.2405492907
   O  11   -0.4708238308
   O  12   -0.4708238308
   C  13    0.2524925113
   C  14    0.2524925113


BOND ANGLES
   2    6    3  Car  Car  Car    120.665
   6    3    1  Car  Car  Car    119.589
   3    6    2  Car  Car  Car    120.665
   6    2    7  Car  Car  Car    119.746


TORSION ANGLES
   5    2    7    4    179.974
   6    2    7    4      0.026
   6    3    1    4      0.026
   6    3    1    9    179.974
  11    3    1    4    179.974
  11    3    1    9      0.026
   7    4    1    3      0.026
   7    4    1    9    179.974
  12    4    1    3    179.974
  12    4    1    9      0.026
   8    5    2    7      0.026
   8    5    2    6    179.974
  10    5    2    7    179.974
  10    5    2    6      0.026
   2    6    3    1      0.026
   2    6    3   11    179.974
   2    7    4    1      0.026
   2    7    4   12    179.974
  14   11    3    1    179.974
  14   11    3    6      0.026
  13   12    4    1    179.974
  13   12    4    7      0.026
   3    6    2    7      0.026
   3    6    2    5    179.974