SMILES:c1(cnc(cc1Cl)C(=O)O)Br	

FORMULA: C6H3BrClNO2
MASS: 236.4505
EXACT MASS: 234.9035680
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 
  Cl   8    2.6380     4.0296     4.5691     4.0296     2.6380     1.5231 
  Br   9    1.5230     2.6379     4.0295     4.5690     4.0295     2.6379 
   O  10    5.4912     4.5689     3.0460     2.6379     4.0295     5.2758 
   O  11    5.4912     5.2758     4.0295     2.6379     3.0460     4.5690 

              C   7     Cl   8     Br   9      O  10      O  11
              -------------------------------------------------------
   C   7    0.0000 
  Cl   8    5.2759     0.0000 
  Br   9    6.0920     3.0460     0.0000 
   O  10    1.5230     6.6387     6.9792     0.0000 
   O  11    1.5230     5.4913     6.9793     2.6379     0.0000 



ATOMIC CHARGES
   C   1    0.0642531892
   C   2    0.1065573179
   N   3   -0.2365972443
   C   4    0.1616549629
   C   5    0.0377747481
   C   6    0.0670760181
   C   7    0.4051081312
  Cl   8   -0.0816270993
  Br   9   -0.0465009937
   O  10   -0.2388495151
   O  11   -0.2388495151


BOND ANGLES
   9    1    2   Br  Car  Car    119.999
   1    2    3  Car  Car  Nar    120.001
   7    4    5  Cac  Car  Car    120.001
   4    5    6  Car  Car  Car    119.999
   8    6    1   Cl  Car  Car    120.001
   6    1    2  Car  Car  Car    120.001
   6    1    9  Car  Car   Br    120.000
   5    4    7  Car  Car  Cac    120.001
   4    7   10  Car  Cac O.co2    120.001
   4    7   11  Car  Cac O.co2    120.000
   1    6    8  Car  Car   Cl    120.001
   2    1    9  Car  Car   Br    119.999
  11    7   10 O.co2  Cac O.co2    119.999
  10    7   11 O.co2  Cac O.co2    119.999


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