SMILES:n1c(sc(c1C(C)C)C(=O)OCC)N	

FORMULA: C9H14N2O2S
MASS: 214.2847
EXACT MASS: 214.0775987
INTERATOMIC DISTANCES

              N   1      C   2      S   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8250     0.0000 
   S   3    1.3361     0.8250     0.0000 
   C   4    1.3361     1.3361     0.8277     0.0000 
   C   5    0.8238     1.3327     1.3344     0.8241     0.0000 
   C   6    1.4679     2.1323     2.1343     1.4681     0.8249     0.0000 
   C   7    2.2064     2.7466     2.5249     1.7204     1.4289     0.8250 
   C   8    2.1358     2.1363     1.4732     0.8250     1.4701     1.7932 
   O   9    2.7501     2.5272     1.7259     1.4289     2.2078     2.6150 
   O  10    2.5256     2.7496     2.2112     1.4289     1.7239     1.6415 
   C  11    3.3462     3.5187     2.9012     2.1827     2.5487     2.4076 
   N  12    1.4698     0.8251     1.4698     2.1362     2.1326     2.9015 
   C  13    1.7203     2.5225     2.7481     2.2067     1.4289     0.8251 
   C  14    3.8802     4.1737     3.6301     2.8579     3.0575     2.7050 

              C   7      C   8      O   9      O  10      C  11      N  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.6396     0.0000 
   O   9    2.4267     0.8249     0.0000 
   O  10    1.1213     0.8250     1.4289     0.0000 
   C  11    1.7399     1.4290     1.6500     0.8250     0.0000 
   N  12    3.5581     2.9061     3.1828     3.5615     4.3137     0.0000 
   C  13    1.4290     2.6153     3.4343     2.4283     3.1477     3.1765 
   C  14    1.9075     2.1828     2.4750     1.4290     0.8250     4.9889 

              C  13      C  14
              ----------------------
   C  13    0.0000 
   C  14    3.3177     0.0000 



ATOMIC CHARGES
   N   1   -0.2256422580
   C   2    0.2004480349
   S   3   -0.0422798822
   C   4    0.1212048979
   C   5    0.0729130224
   C   6    0.0410832943
   C   7    0.0063205865
   C   8    0.3485536529
   O   9   -0.2442829615
   O  10   -0.4450603201
   C  11    0.2089107544
   N  12   -0.0997716201
   C  13    0.0063205865
   C  14    0.0512822122


BOND ANGLES
  13    6    7   C3   C3   C3    120.000
  12    2    3  Npl  Car   S2    125.931
   2    3    4  Car   S2  Car    107.888
   5    4    8  Car  Car   C2    126.119
   4    8    9  Car   C2   O2    120.006
   4    8   10  Car   C2   O3    119.995
  10    8    9   O3   C2   O2    119.999
   8    4    5   C2  Car  Car    126.119
   4    5    1  Car  Car  Nar    108.346
   4    5    6  Car  Car   C3    125.826
   9    8   10   O2   C2   O3    119.999
   8   10   11   C2   O3   C3    120.005
   6    5    1   C3  Car  Nar    125.828
   5    1    2  Car  Nar  Car    107.852
   3    2   12   S2  Car  Npl    125.931
   1    5    6  Nar  Car   C3    125.828
   5    6    7  Car   C3   C3    119.999
   5    6   13  Car   C3   C3    120.001
   7    6   13   C3   C3   C3    120.000


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


CHIRAL ATOMS
   C     6 is chiral: counterclockwise