SMILES:c12c(cc(cc2)Br)CCC(C1O)N	

FORMULA: C10H12BrNO
MASS: 242.1124
EXACT MASS: 241.0102260
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5291     0.0000 
   C   3    0.5303     0.9183     0.0000 
   C   4    0.5339     0.9204     0.9208     0.0000 
   C   5    0.9208     1.0620     0.5339     1.4088     0.0000 
   C   6    0.9204     0.5339     1.4060     1.0625     1.5959     0.0000 
   C   7    0.9183     0.5303     1.0625     1.4060     0.9204     0.9208 
   C   8    1.0620     0.9208     0.9204     1.5959     0.5291     1.4088 
   C   9    1.0621     0.9209     1.5923     0.9184     1.9162     0.5303 
   O  10    0.9220     1.4059     0.5333     1.0641     0.9241     1.8424 
   C  11    0.9209     1.0621     1.4047     0.5303     1.8417     0.9184 
   N  12    1.4047     1.5922     0.9208     1.8416     0.5303     2.1261 
  Br  13    1.5960     1.4089     2.1262     1.4060     2.4378     0.9209 

              C   7      C   8      C   9      O  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.5339     0.0000 
   C   9    1.4047     1.8417     0.0000 
   O  10    1.5958     1.4073     1.9154     0.0000 
   C  11    1.5923     1.9162     0.5291     1.5944     0.0000 
   N  12    1.4060     0.9183     2.4338     1.0641     2.3154     0.0000 
  Br  13    1.8417     2.3196     0.5339     2.4369     0.9204     2.9598 

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



ATOMIC CHARGES
   C   1    0.0052125903
   C   2   -0.0232042321
   C   3    0.1913451589
   C   4   -0.0015996131
   C   5    0.1266322317
   C   6    0.0021967427
   C   7    0.0277101716
   C   8    0.0266463428
   C   9    0.0342354021
   O  10   -0.2167437283
   C  11    0.0064314624
   N  12   -0.1298532431
  Br  13   -0.0490092860


BOND ANGLES
   9    6    2  Car  Car  Car    119.839
   6    2    1  Car  Car  Car    119.970
   7    8    5   C3   C3   C3    119.970
   8    5    3   C3   C3   C3    119.970
   5    8    7   C3   C3   C3    119.970
   8    7    2   C3   C3  Car    119.834
   2    6    9  Car  Car  Car    119.839
   6    9   11  Car  Car  Car    120.191


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


CHIRAL ATOMS
   C     3 is chiral: counterclockwise
   C     5 is chiral: counterclockwise