SMILES:c1c(cc2n(ccc2c1)C(C)C)CO	

FORMULA: C12H15NO
MASS: 189.2536
EXACT MASS: 189.1153641
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.8273     0.0000 
   C   3    1.4309     0.8256     0.0000 
   C   4    0.8229     1.4305     1.6530     0.0000 
   N   5    2.4674     2.2331     1.5117     2.1219     0.0000 
   C   6    2.7359     2.7379     2.1570     2.1565     0.8302     0.0000 
   C   7    2.2320     2.4703     2.1239     1.5125     1.3432     0.8301 
   C   8    1.4272     1.6525     1.4340     0.8240     1.3433     1.3433 
   C   9    1.6495     1.4287     0.8250     1.4311     0.8302     1.3433 
   C  10    3.0983     2.6833     1.8671     2.8806     0.8250     1.4747 
   C  11    3.1371     2.5350     1.7306     3.1356     1.4289     2.2132 
   C  12    3.8613     3.4970     2.6870     3.5498     1.4289     1.7260 
   C  13    1.4313     0.8250     1.4297     2.1837     2.9374     3.5198 
   O  14    1.6516     1.4289     2.1834     2.4745     3.6563     4.1558 

              C   7      C   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    0.8302     0.0000 
   C   9    1.3433     0.8302     0.0000 
   C  10    2.1430     2.1431     1.4747     0.0000 
   C  11    2.7569     2.5327     1.7259     0.8250     0.0000 
   C  12    2.5327     2.7570     2.2133     0.8250     1.4289     0.0000 
   C  13    3.2940     2.4776     2.1829     3.2496     2.9141     4.0745 
   O  14    3.8053     2.9754     2.8576     4.0390     3.7368     4.8630 

              C  13      O  14
              ----------------------
   C  13    0.0000 
   O  14    0.8250     0.0000 



ATOMIC CHARGES
   C   1   -0.0016483629
   C   2    0.0120051335
   C   3    0.0154424597
   C   4    0.0012389542
   N   5   -0.3279301918
   C   6    0.0758573987
   C   7    0.0200892882
   C   8    0.0172636974
   C   9    0.0596194522
   C  10    0.0856277874
   C  11    0.0244816909
   C  12    0.0244816909
   C  13    0.2086424142
   O  14   -0.2151714126


BOND ANGLES
   9    8    4  Car  Car  Car    119.787
   8    4    1  Car  Car  Car    120.126
  10    5    6   C3  Nar  Car    126.002
   5    6    7  Nar  Car  Car    108.000
   6    5   10  Car  Nar   C3    126.002
   5   10   11  Nar   C3   C3    120.002
   5   10   12  Nar   C3   C3    120.004
   4    8    9  Car  Car  Car    119.787
   8    9    5  Car  Car  Nar    107.995
  12   10   11   C3   C3   C3    119.994
  11   10   12   C3   C3   C3    119.994
  13    2    3   C3  Car  Car    120.032
   2    3    9  Car  Car  Car    119.895
   3    2   13  Car  Car   C3    120.032
   2   13   14  Car   C3   O3    119.993


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


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