SMILES:c12C(C(CCc1cccc2Br)N)O	

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    0.5303     0.0000 
   C   3    0.5333     0.9220     0.0000 
   C   4    0.5339     0.9209     0.9241     0.0000 
   C   5    0.9209     0.5339     1.0642     1.4089     0.0000 
   C   6    0.9220     1.0667     0.5303     1.4092     0.9241     0.0000 
   C   7    1.0642     0.9241     0.9209     1.5981     0.5333     0.5339 
   O   8    0.9185     0.5292     1.4060     1.0621     0.9205     1.5959 
   N   9    1.4047     0.9208     1.5944     1.8417     0.5303     1.4092 
  Br  10    0.9205     1.0621     1.4074     0.5292     1.5960     1.8425 
   C  11    1.0641     1.5944     0.9208     0.9220     1.9174     1.4047 
   C  12    0.9241     1.4092     0.5339     1.0667     1.5981     0.9209 
   C  13    0.9208     1.4047     1.0641     0.5303     1.8417     1.5944 

              C   7      O   8      N   9     Br  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.4074     0.0000 
   N   9    0.9220     1.0620     0.0000 
  Br  10    1.9185     0.9209     1.9162     0.0000 
   C  11    1.8417     1.9155     2.4352     1.4060     0.0000 
   C  12    1.4089     1.8425     2.1283     1.5959     0.5303     0.0000 
   C  13    1.9174     1.5924     2.3154     0.9184     0.5333     0.9220 

              C  13
              -----------
   C  13    0.0000 



ATOMIC CHARGES
   C   1    0.0114101901
   C   2    0.1918157950
   C   3   -0.0232187982
   C   4    0.0326906531
   C   5    0.1266486239
   C   6    0.0277099777
   C   7    0.0266465642
   O   8   -0.2167269540
   N   9   -0.1298530200
  Br  10   -0.0492567447
   C  11    0.0001647903
   C  12   -0.0044688483
   C  13    0.0064377708


BOND ANGLES
   6    7    5   C3   C3   C3    119.970
   7    5    2   C3   C3   C3    119.970
  11   12    3  Car  Car  Car    119.834
  12    3    1  Car  Car  Car    119.970
   3   12   11  Car  Car  Car    119.834
  12   11   13  Car  Car  Car    120.197
   5    7    6   C3   C3   C3    119.970
   7    6    3   C3   C3  Car    119.839


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


CHIRAL ATOMS
   C     2 is chiral: counterclockwise
   C     5 is chiral: counterclockwise