SMILES:c1c(cc2n(ccc2c1)C(C)C)C(=O)OC	

FORMULA: C13H15NO2
MASS: 217.2637
EXACT MASS: 217.1102787
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8274     0.0000 
   C   3    1.4310     0.8255     0.0000 
   C   4    0.8229     1.4305     1.6530     0.0000 
   N   5    2.4675     2.2330     1.5117     2.1219     0.0000 
   C   6    2.7360     2.7379     2.1571     2.1566     0.8302     0.0000 
   C   7    2.2319     2.4702     2.1239     1.5125     1.3432     0.8302 
   C   8    1.4273     1.6525     1.4341     0.8241     1.3432     1.3433 
   C   9    1.6496     1.4286     0.8250     1.4311     0.8302     1.3434 
   C  10    3.0983     2.6832     1.8671     2.8806     0.8250     1.4748 
   C  11    3.1372     2.5350     1.7306     3.1356     1.4289     2.2133 
   C  12    3.8613     3.4969     2.6870     3.5497     1.4289     1.7259 
   C  13    1.4312     0.8250     1.4296     2.1835     2.9373     3.5197 
   O  14    1.6517     1.4290     2.1834     2.4745     3.6563     4.1559 
   O  15    2.1851     1.4289     1.6507     2.8594     3.0936     3.8001 
   C  16    2.4766     2.1828     2.8586     3.2995     4.3649     4.9199 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8301     0.0000 
   C   9    1.3433     0.8302     0.0000 
   C  10    2.1430     2.1430     1.4747     0.0000 
   C  11    2.7569     2.5327     1.7259     0.8250     0.0000 
   C  12    2.5326     2.7569     2.2132     0.8250     1.4289     0.0000 
   C  13    3.2938     2.4775     2.1828     3.2496     2.9141     4.0744 
   O  14    3.8053     2.9755     2.8576     4.0390     3.7368     4.8630 
   O  15    3.7428     2.9787     2.4757     3.1951     2.6699     3.9961 
   C  16    4.6119     3.7819     3.5960     4.6600     4.2511     5.4830 

              C  13      O  14      O  15      C  16
              --------------------------------------------
   C  13    0.0000 
   O  14    0.8250     0.0000 
   O  15    0.8250     1.4289     0.0000 
   C  16    1.4290     0.8250     1.6500     0.0000 



ATOMIC CHARGES
   C   1    0.0065352882
   C   2    0.0770806908
   C   3    0.0236218831
   C   4    0.0016916444
   N   5   -0.3279209478
   C   6    0.0758574937
   C   7    0.0200895526
   C   8    0.0172869479
   C   9    0.0600645271
   C  10    0.0856279095
   C  11    0.0244816913
   C  12    0.0244816913
   C  13    0.3413697528
   O  14   -0.4413267823
   O  15   -0.2448919110
   C  16    0.2559505683


BOND ANGLES
   9    8    4  Car  Car  Car    119.777
   8    4    1  Car  Car  Car    120.135
  10    5    6   C3  Nar  Car    125.996
   5    6    7  Nar  Car  Car    107.988
   6    5   10  Car  Nar   C3    125.996
   5   10   11  Nar   C3   C3    120.002
   5   10   12  Nar   C3   C3    119.997
   4    8    9  Car  Car  Car    119.777
   8    9    5  Car  Car  Nar    107.988
  12   10   11   C3   C3   C3    120.001
  11   10   12   C3   C3   C3    120.001
  13    2    3   C2  Car  Car    120.035
   2    3    9  Car  Car  Car    119.892
   3    2   13  Car  Car   C2    120.035
   2   13   14  Car   C2   O3    120.008
   2   13   15  Car   C2   O2    120.001
  15   13   14   O2   C2   O3    119.991
  13   14   16   C2   O3   C3    120.008
  14   13   15   O3   C2   O2    119.991


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


CHIRAL ATOMS
   N     5 is chiral: counterclockwise
   C    10 is chiral: counterclockwise