SMILES:N1(c2ccc(C(=O)C=O)cc2)CCOCC1	

FORMULA: C12H13NO3
MASS: 219.2365
EXACT MASS: 219.0895433
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      O   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.9167     0.0000 
   C   3    3.6875     2.7708     0.0000 
   C   4    2.7750     1.8583     0.9125     0.0000 
   O   5    4.2264     3.3308     0.9241     1.5908     0.0000 
   C   6    1.5950     0.9293     2.4497     1.6166     3.2074     0.0000 
   C   7    1.5908     0.9220     2.4470     1.6125     2.7750     1.6084 
   C   8    2.4497     1.6130     1.5950     0.9314     2.4420     0.9375 
   C   9    2.4470     1.6088     1.5908     0.9241     1.8375     1.8617 
   O  10    1.8375     2.7542     5.5250     4.6125     6.0407     3.3127 
   O  11    5.1308     4.2280     1.5987     2.4301     1.8513     3.6917 
   C  12    4.2280     3.3328     0.9314     1.5950     1.6084     2.7750 
   C  13    0.9241     1.5944     4.2264     3.3349     4.6125     2.4420 
   C  14    0.9314     1.5987     4.2280     3.3369     4.8849     1.8375 
   C  15    1.6022     2.4379     5.1348     4.2362     5.7623     2.7583 
   C  16    1.5980     2.4352     5.1335     4.2346     5.5333     3.1930 

              C   7      C   8      C   9      O  10      O  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.8617     0.0000 
   C   9    0.9375     1.6084     0.0000 
   O  10    3.3106     4.2280     4.2264     0.0000 
   O  11    4.0269     2.7542     3.1894     6.9514     0.0000 
   C  12    3.2074     1.8375     2.4420     6.0418     0.9167     0.0000 
   C  13    1.8375     3.2074     2.7750     1.5908     5.7584     4.8849 
   C  14    2.4420     2.7750     3.2074     1.5950     5.5292     4.6125 
   C  15    3.1930     3.6958     4.0306     0.9273     6.4500     5.5333 
   C  16    2.7583     4.0306     3.6958     0.9199     6.6475     5.7623 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.6084     0.0000 
   C  15    1.8533     0.9208     0.0000 
   C  16    0.9208     1.8533     1.6084     0.0000 



ATOMIC CHARGES
   N   1   -0.3027733494
   C   2    0.0479748535
   C   3    0.2375368125
   C   4    0.0424092003
   O   5   -0.2830269299
   C   6    0.0146220127
   C   7    0.0146220127
   C   8    0.0045563178
   C   9    0.0045563178
   O  10   -0.3501340573
   O  11   -0.2795696104
   C  12    0.2759490859
   C  13    0.1230719367
   C  14    0.1230719367
   C  15    0.1635667302
   C  16    0.1635667302


BOND ANGLES
   8    4    9  Car  Car  Car    120.192
   4    9    7  Car  Car  Car    120.033
  16   10   15   C3   O3   C3    121.085
  10   15   14   O3   C3   C3    119.329
  15   10   16   C3   O3   C3    121.085
  10   16   13   O3   C3   C3    119.586
   9    4    8  Car  Car  Car    120.192
   4    8    6  Car  Car  Car    119.775


TORSION ANGLES
   6    2    1   13    179.974
   6    2    1   14      0.026
   7    2    1   13      0.026
   7    2    1   14    179.974
   5    3    4    9      0.026
   5    3    4    8    179.974
  12    3    4    9    179.974
  12    3    4    8      0.026
   3    4    9    7    179.974
   8    4    9    7      0.026
   8    6    2    1    179.974
   8    6    2    7      0.026
   9    7    2    1    179.974
   9    7    2    6      0.026
   4    8    6    2      0.026
   4    9    7    2      0.026
  16   10   15   14      0.026
  11   12    3    4    179.974
  11   12    3    5      0.026
  16   13    1    2    179.974
  16   13    1   14      0.026
  15   14    1    2    179.974
  15   14    1   13      0.026
  10   15   14    1      0.026
  10   16   13    1      0.026
  15   10   16   13      0.026
   3    4    8    6    179.974
   9    4    8    6      0.026


CHIRAL ATOMS
   N     1 is chiral: counterclockwise