SMILES:c1c(c2c(nc1OC)cccc2)Br	

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    0.8265     0.0000 
   C   3    0.8333     1.4342     0.0000 
   N   4    1.4368     1.6542     0.8254     0.0000 
   C   5    1.4251     0.8182     1.6480     1.4300     0.0000 
   C   6    1.6529     1.4274     1.4291     0.8268     0.8250     0.0000 
   O   7    1.4372     2.1884     0.8233     1.4250     2.4713     2.1802 
  Br   8    1.4250     0.8250     2.1862     2.4792     1.4274     2.1833 
   C   9    2.1829     1.4250     2.4786     2.1884     0.8306     1.4322 
   C  10    2.4834     2.1833     2.1900     1.4375     1.4322     0.8306 
   C  11    2.8584     2.1777     2.9779     2.4807     1.4334     1.6539 
   C  12    2.9786     2.4720     2.8625     2.1892     1.6539     1.4334 
   C  13    1.6569     2.4833     1.4275     2.1800     2.9724     2.8566 

              O   7     Br   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
  Br   8    2.8622     0.0000 
   C   9    3.3019     1.6487     0.0000 
   C  10    2.8625     2.8596     1.6500     0.0000 
   C  11    3.7818     2.4720     0.8233     1.4280     0.0000 
   C  12    3.5982     2.9732     1.4280     0.8233     0.8250     0.0000 
   C  13    0.8250     2.9818     3.7844     3.6016     4.3680     4.2900 

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



ATOMIC CHARGES
   C   1    0.0643955691
   C   2    0.0406425267
   C   3    0.2254352099
   N   4   -0.2116451719
   C   5    0.0241211315
   C   6    0.0848548044
   O   7   -0.4561120664
  Br   8   -0.0487936759
   C   9    0.0019915083
   C  10    0.0192180956
   C  11    0.0001133795
   C  12    0.0015463512
   C  13    0.2542323378


BOND ANGLES
   6    5    2  Car  Car  Car    120.618
   5    2    1  Car  Car  Car    120.103
  13    7    3   C3   O3  Car    120.004
   7    3    1   O3  Car  Car    120.350
  12   11    9  Car  Car  Car    120.069
  11    9    5  Car  Car  Car    120.153
   2    5    6  Car  Car  Car    120.618
   5    6    4  Car  Car  Nar    119.926
   9   11   12  Car  Car  Car    120.069
  11   12   10  Car  Car  Car    120.069
   3    7   13  Car   O3   C3    120.004


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