SMILES:C(=O)(c1cc(N)ccc1)OCC	

FORMULA: C9H11NO2
MASS: 165.1891
EXACT MASS: 165.0789786
INTERATOMIC DISTANCES

              C   1      C   2      C   3      O   4      C   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.7504     0.0000 
   C   3    1.2993     0.7500     0.0000 
   O   4    0.7500     1.2993     1.9845     0.0000 
   C   5    1.9849     1.2993     0.7504     2.5986     0.0000 
   O   6    0.7504     1.3000     1.5008     1.2993     2.2512     0.0000 
   N   7    2.5986     1.9845     1.2993     3.2696     0.7500     2.7052 
   C   8    1.3000     0.7504     1.2993     1.5008     1.5000     1.9857 
   C   9    1.9857     1.3000     1.5008     2.2512     1.2993     2.6000 
   C  10    2.2512     1.5008     1.3000     2.7052     0.7504     2.7060 
   C  11    1.3000     1.9857     2.2512     1.5008     3.0017     0.7504 
   C  12    1.9857     2.6000     2.7060     2.2512     3.4392     1.3000 

              N   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   N   7    0.0000 
   C   8    2.2500     0.0000 
   C   9    1.9845     0.7504     0.0000 
   C  10    1.2993     1.2993     0.7500     0.0000 
   C  11    3.4384     2.6000     3.2716     3.4392     0.0000 
   C  12    3.7521     3.2716     3.9000     3.9715     0.7504     0.0000 




ATOMIC CHARGES
   C   1    0.3412480225
   C   2    0.0769866644
   C   3    0.0244920935
   O   4   -0.2448936360
   C   5    0.0892996626
   O   6   -0.4454323076
   N   7   -0.1280545509
   C   8    0.0065246238
   C   9    0.0015925100
   C  10    0.0180611460
   C  11    0.2088937913
   C  12    0.0512819804


BOND ANGLES
  10    5    3  Car  Car  Car    120.037
   5    3    2  Car  Car  Car    119.982
   3    5   10  Car  Car  Car    120.037
   5   10    9  Car  Car  Car    119.982


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