SMILES:c12C(C(N)CCCc1ccc(c2)Br)O	

FORMULA: C11H14BrNO
MASS: 256.1390
EXACT MASS: 255.0258761
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.5310     0.0000 
   C   3    0.5333     0.9579     0.0000 
   C   4    0.5318     0.8817     0.9204     0.0000 
   C   5    0.9573     0.5297     1.1948     1.3968     0.0000 
   C   6    0.9241     1.4311     0.5339     1.0625     1.7244     0.0000 
   C   7    0.9208     1.3774     1.0641     0.5282     1.8663     0.9220 
   O   8    0.9000     0.5346     1.4146     0.9593     0.9016     1.8159 
   N   9    1.4144     0.9014     1.7193     1.7677     0.5336     2.2434 
   C  10    1.0641     1.5915     0.9208     0.9183     1.9986     0.5303 
  Br  11    1.4039     1.7970     1.5922     0.9166     2.3130     1.4032 
   C  12    1.1948     1.1927     0.9573     1.7220     0.9583     1.3970 
   C  13    0.9579     1.1917     0.5310     1.4278     1.1927     0.8814 
   C  14    1.1927     0.9546     1.1927     1.7090     0.5311     1.7103 

              C   7      O   8      N   9      C  10     Br  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.4842     0.0000 
   N   9    2.2762     0.9956     0.0000 
   C  10    0.5333     1.8422     2.4772     0.0000 
  Br  11    0.5282     1.7750     2.6711     0.9183     0.0000 
   C  12    1.9986     1.7184     1.4148     1.8663     2.5228     0.0000 
   C  13    1.5915     1.7168     1.7169     1.3774     2.1191     0.5297 
   C  14    2.1003     1.4135     0.9019     2.1003     2.5961     0.5311 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    0.9546     0.0000 



ATOMIC CHARGES
   C   1    0.0056708102
   C   2    0.1913491866
   C   3   -0.0237104606
   C   4    0.0045914123
   C   5    0.1263083549
   C   6   -0.0039950108
   C   7    0.0343107881
   O   8   -0.2167436696
   N   9   -0.1298643401
   C  10    0.0063552304
  Br  11   -0.0490083064
   C  12    0.0062479553
   C  13    0.0261616926
   C  14    0.0223263569


BOND ANGLES
  10    6    3  Car  Car  Car    119.834
   6    3    1  Car  Car  Car    119.970
  12   14    5   C3   C3   C3    128.891
  14    5    2   C3   C3   C3    128.279
   5   14   12   C3   C3   C3    128.891
  14   12   13   C3   C3   C3    128.284
   3    6   10  Car  Car  Car    119.834
   6   10    7  Car  Car  Car    120.197


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    179.974
   6    3    1    4      0.026
  13    3    1    2      0.026
  13    3    1    4    179.974
   7    4    1    2    179.974
   7    4    1    3      0.026
   9    5    2    1    179.974
   9    5    2    8      0.026
  14    5    2    1      0.026
  14    5    2    8    179.974
  10    6    3    1      0.026
  10    6    3   13    179.974
  10    7    4    1      0.026
  11    7    4    1    179.974
   6   10    7    4      0.026
   6   10    7   11    179.974
  14   12   13    3      0.026
  12   13    3    1      0.026
  12   13    3    6    179.974
  12   14    5    2      0.026
  12   14    5    9    179.974
   5   14   12   13      0.026
   3    6   10    7      0.026


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