SMILES:c1(c2c([nH]c1)cccc2Br)C(=O)C	

FORMULA: C10H8BrNO
MASS: 238.0806
EXACT MASS: 236.9789259
INTERATOMIC DISTANCES

              C   1      C   2      C   3      N   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8275     0.0000 
   C   3    0.8258     1.3401     0.0000 
   N   4    1.3416     1.3427     0.8326     0.0000 
   C   5    1.3427     0.8334     1.3427     0.8275     0.0000 
   C   6    0.8285     1.5429     1.3898     2.1025     2.1680     0.0000 
   C   7    1.5125     0.8269     2.1558     2.1243     1.4373     1.9935 
   O   8    1.4335     1.8570     2.1587     2.7750     2.6373     0.8275 
   C   9    2.1243     1.4373     2.1590     1.5125     0.8269     2.9309 
   C  10    2.2322     1.4292     2.7342     2.4654     1.6502     2.8032 
   C  11    2.4691     1.6544     2.7368     2.2312     1.4292     3.1876 
   C  12    1.4285     2.2437     1.5752     2.4031     2.7118     0.8250 
  Br  13    1.8010     1.4324     2.5899     2.7717     2.1929     1.9350 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.9623     0.0000 
   C   9    1.6584     3.2909     0.0000 
   C  10    0.8275     2.7811     1.4280     0.0000 
   C  11    1.4352     3.3486     0.8233     0.8250     0.0000 
   C  12    2.7947     1.4352     3.5251     3.5874     3.8952     0.0000 
  Br  13    0.8250     1.5625     2.4834     1.4330     2.1885     2.7546 

             Br  13
              -----------
  Br  13    0.0000 



ATOMIC CHARGES
   C   1    0.0557335213
   C   2    0.0281243829
   C   3    0.1016894990
   N   4   -0.2437263169
   C   5    0.0819203873
   C   6    0.1750520158
   C   7    0.0361383343
   O   8   -0.2912732360
   C   9    0.0191303337
   C  10    0.0067949978
   C  11    0.0020498197
   C  12    0.0773143021
  Br  13   -0.0489480409


BOND ANGLES
   5    4    3  Car  Nar  Car    107.954
   4    3    1  Nar  Car  Car    107.983
  13    7    2   Br  Car  Car    120.242
   7    2    1  Car  Car  Car    132.194
   9   11   10  Car  Car  Car    120.069
  11   10    7  Car  Car  Car    120.572
   3    4    5  Car  Nar  Car    107.954
   4    5    2  Nar  Car  Car    107.883
  10   11    9  Car  Car  Car    120.069
  11    9    5  Car  Car  Car    120.009
   2    7   13  Car  Car   Br    120.242


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