SMILES:c1(c(nccc1OC)CO)OC	

FORMULA: C8H11NO3
MASS: 169.1778
EXACT MASS: 169.0738932
INTERATOMIC DISTANCES

              C   1      C   2      N   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.9458     0.0000 
   N   3    1.6254     0.9298     0.0000 
   C   4    0.9298     1.6254     1.8792     0.0000 
   O   5    0.9370     1.6295     2.4789     1.6167     0.0000 
   C   6    1.8730     1.6167     0.9370     1.6295     2.8100     0.0000 
   C   7    1.6167     1.8730     1.6295     0.9370     2.4736     0.9458 
   O   8    1.6145     2.4798     2.8125     0.9333     1.8668     2.4825 
   C   9    1.6125     0.9199     1.6042     2.4613     1.8667     2.4590 
   O  10    1.8550     1.5958     2.4450     2.7848     1.6152     3.2125 
   C  11    1.6125     1.8715     2.8013     2.4606     0.9241     3.3660 
   C  12    1.8626     2.8083     3.3683     1.6026     1.6235     3.2321 

              C   7      O   8      C   9      O  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    1.6187     0.0000 
   C   9    2.7929     3.2270     0.0000 
   O  10    3.3488     3.3560     0.9163     0.0000 
   C  11    3.2292     2.7908     1.6223     0.9501     0.0000 
   C  12    2.4554     0.9133     3.3632     3.2383     2.4714     0.0000 




ATOMIC CHARGES
   C   1    0.1883352226
   C   2    0.1289480982
   N   3   -0.2422695197
   C   4    0.1752106588
   O   5   -0.4670869656
   C   6    0.1018854628
   C   7    0.0606841119
   O   8   -0.4682766676
   C   9    0.2306058811
   O  10   -0.2133407514
   C  11    0.2526820809
   C  12    0.2526223880


BOND ANGLES
   3    6    7  Nar  Car  Car    119.873
   6    7    4  Car  Car  Car    119.873
   7    6    3  Car  Car  Nar    119.873
   6    3    2  Car  Nar  Car    119.999


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