SMILES:c1c(nc(c(c1)Br)CO)OC	

FORMULA: C7H8BrNO2
MASS: 218.0479
EXACT MASS: 216.9738405
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    1.5230     0.0000 
   N   3    2.6379     1.5230     0.0000 
   C   4    3.0460     2.6379     1.5230     0.0000 
   C   5    2.6379     3.0460     2.6379     1.5230     0.0000 
   C   6    1.5230     2.6379     3.0460     2.6379     1.5230     0.0000 
   C   7    4.5689     4.0294     2.6379     1.5230     2.6379     4.0295 
  Br   8    4.0294     4.5689     4.0295     2.6379     1.5230     2.6379 
   O   9    2.6379     1.5230     2.6379     4.0295     4.5690     4.0295 
   C  10    3.0460     2.6379     4.0294     5.2758     5.4912     4.5689 
   O  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 

              C   7     Br   8      O   9      C  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
  Br   8    3.0460     0.0000 
   O   9    5.2758     6.0920     0.0000 
   C  10    6.6385     6.9792     1.5230     0.0000 
   O  11    1.5230     2.6379     6.6386     7.9137     0.0000 



ATOMIC CHARGES
   C   1    0.0582015236
   C   2    0.2247384028
   N   3   -0.2129316573
   C   4    0.1013451795
   C   5    0.0508833893
   C   6    0.0127519402
   C   7    0.2280301064
  Br   8   -0.0476858230
   O   9   -0.4561280321
   C  10    0.2542320317
   O  11   -0.2134370611


BOND ANGLES
   9    2    3   O3  Car  Nar    120.000
   2    3    4  Car  Nar  Car    120.000
   7    4    5   C3  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   4    5    8  Car  Car   Br    120.001
   8    5    6   Br  Car  Car    120.000
   5    6    1  Car  Car  Car    120.000
   5    4    7  Car  Car   C3    120.001
   4    7   11  Car   C3   O3    120.000
   6    5    8  Car  Car   Br    120.000
   3    2    9  Nar  Car   O3    120.000
   2    9   10  Car   O3   C3    120.000


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