SMILES:c1c(nc(c(c1)Br)C(=O)O)OC	

FORMULA: C7H6BrNO3
MASS: 232.0314
EXACT MASS: 230.9531051
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     2.6380     3.0461     2.6380     1.5231     0.0000 
   C   7    4.5689     4.0294     2.6379     1.5230     2.6379     4.0295 
  Br   8    4.0294     4.5690     4.0295     2.6380     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     4.5690 
   O  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5691 
   O  12    5.4912     4.5689     3.0460     2.6379     4.0295     5.2759 

              C   7     Br   8      O   9      C  10      O  11      O  12
              ------------------------------------------------------------------
   C   7    0.0000 
  Br   8    3.0461     0.0000 
   O   9    5.2758     6.0920     0.0000 
   C  10    6.6385     6.9792     1.5230     0.0000 
   O  11    1.5230     2.6380     6.6386     7.9137     0.0000 
   O  12    1.5230     4.5691     5.4912     6.9792     2.6379     0.0000 




ATOMIC CHARGES
   C   1    0.0582253955
   C   2    0.2251586736
   N   3   -0.2044312036
   C   4    0.1699615457
   C   5    0.0589541858
   C   6    0.0132146801
   C   7    0.4056755619
  Br   8   -0.0472097772
   O   9   -0.4561207040
   C  10    0.2542321543
   O  11   -0.2388302560
   O  12   -0.2388302560


BOND ANGLES
   9    2    3   O3  Car  Nar    120.000
   2    3    4  Car  Nar  Car    120.000
   7    4    5  Cac  Car  Car    120.001
   4    5    6  Car  Car  Car    120.002
   4    5    8  Car  Car   Br    120.004
   8    5    6   Br  Car  Car    119.993
   5    6    1  Car  Car  Car    119.993
   5    4    7  Car  Car  Cac    120.001
   4    7   11  Car  Cac O.co2    120.000
   4    7   12  Car  Cac O.co2    120.001
   6    5    8  Car  Car   Br    119.993
   3    2    9  Nar  Car   O3    120.000
   2    9   10  Car   O3   C3    120.000
  12    7   11 O.co2  Cac O.co2    119.999
  11    7   12 O.co2  Cac O.co2    119.999


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
   3    4    7   12      0.026
   5    4    7   11      0.026
   5    4    7   12    179.974
   1    2    9   10      0.026
   3    2    9   10    179.974