SMILES:c1(sc(cc1)C=O)N1CCCC1	

FORMULA: C9H11NOS
MASS: 181.2547
EXACT MASS: 181.0561350
INTERATOMIC DISTANCES

              C   1      S   2      N   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   C   1    0.0000 
   S   2    0.8326     0.0000 
   N   3    0.8262     1.4817     0.0000 
   C   4    0.8301     1.3401     1.4761     0.0000 
   C   5    1.3375     0.8225     2.1397     1.3326     0.0000 
   C   6    1.3427     1.3401     2.1429     0.8250     0.8262     0.0000 
   C   7    2.1480     1.4881     2.9252     2.1250     0.8277     1.4500 
   O   8    2.7383     2.2125     3.5554     2.4845     1.4252     1.6765 
   C   9    1.4674     2.2413     0.8152     1.8025     2.7966     2.5991 
   C  10    1.4672     1.7987     0.8262     2.2407     2.5917     2.8011 
   C  11    2.1320     2.5964     1.3326     2.8011     3.3640     3.4689 
   C  12    2.1272     2.7976     1.3250     2.5917     3.4590     3.3640 

              C   7      O   8      C   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   C   7    0.0000 
   O   8    0.8221     0.0000 
   C   9    3.6141     4.1652     0.0000 
   C  10    3.2804     4.0072     1.3282     0.0000 
   C  11    4.0842     4.7881     1.3282     0.8250     0.0000 
   C  12    4.2502     4.8653     0.8152     1.3326     0.8262     0.0000 




ATOMIC CHARGES
   C   1    0.0783537071
   S   2   -0.0690186361
   N   3   -0.3026389216
   C   4    0.0218527428
   C   5    0.0728291509
   C   6    0.0116301707
   C   7    0.2406307654
   O   8   -0.2825861535
   C   9    0.0912881731
   C  10    0.0912881731
   C  11    0.0231854141
   C  12    0.0231854141


BOND ANGLES
   5    6    4  Car  Car  Car    107.613
   6    4    1  Car  Car  Car    108.435
  12   11   10   C3   C3   C3    107.613
  11   10    3   C3   C3  Npl    107.613
   4    6    5  Car  Car  Car    107.613
   6    5    2  Car  Car   S2    108.735
  10   11   12   C3   C3   C3    107.613
  11   12    9   C3   C3   C3    108.027


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


CHIRAL ATOMS
   N     3 is chiral: counterclockwise