SMILES:C(=O)c1c(c(ccc1)O)Br	

FORMULA: C7H5BrO2
MASS: 201.0174
EXACT MASS: 199.9472914
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    2.1650     1.2500     0.0000 
   C   4    3.3071     2.1650     1.2500     0.0000 
   C   5    3.7499     2.4999     2.1650     1.2500     0.0000 
   C   6    3.3071     2.1650     2.4999     2.1650     1.2500     0.0000 
   C   7    2.1650     1.2500     2.1650     2.5000     2.1650     1.2500 
   O   8    1.2500     2.1650     3.3072     4.3301     4.5069     3.7499 
   O   9    4.3301     3.3072     2.1650     1.2500     2.1650     3.3072 
  Br  10    2.5000     2.1650     1.2500     2.1650     3.3071     3.7499 

              C   7      O   8      O   9     Br  10
              --------------------------------------------
   C   7    0.0000 
   O   8    2.4999     0.0000 
   O   9    3.7500     5.4486     0.0000 
  Br  10    3.3071     3.7500     2.4999     0.0000 



ATOMIC CHARGES
   C   1    0.2347462731
   C   2    0.0515282815
   C   3    0.0765917360
   C   4    0.2019184540
   C   5    0.0425485916
   C   6    0.0034167825
   C   7    0.0039870395
   O   8   -0.2831264332
   O   9   -0.2860418877
  Br  10   -0.0455688374


BOND ANGLES
   8    1    2   O2   C2  Car    120.001
   1    2    3   C2  Car  Car    120.001
   1    2    7   C2  Car  Car    119.999
   7    2    3  Car  Car  Car    120.001
   2    3    4  Car  Car  Car    120.001
   2    3   10  Car  Car   Br    120.001
  10    3    4   Br  Car  Car    119.999
   3    4    5  Car  Car  Car    119.999
   3    4    9  Car  Car   O3    120.001
   9    4    5   O3  Car  Car    120.001
   4    5    6  Car  Car  Car    120.001
   3    2    7  Car  Car  Car    120.001
   2    1    8  Car   C2   O2    120.001
   5    4    9  Car  Car   O3    120.001
   4    3   10  Car  Car   Br    119.999


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