SMILES:n1c(c(sc1)CCOC(=O)CCCCC)C	

FORMULA: C12H19NO2S
MASS: 241.3498
EXACT MASS: 241.1136499
INTERATOMIC DISTANCES

              N   1      C   2      C   3      C   4      S   5      C   6
              ------------------------------------------------------------------
   N   1    0.0000 
   C   2    0.8250     0.0000 
   C   3    1.3442     0.8288     0.0000 
   C   4    0.8275     1.3311     1.3375     0.0000 
   S   5    1.3401     1.3322     0.8244     0.8259     0.0000 
   C   6    4.0479     3.2335     2.9219     4.2575     3.6467     0.0000 
   O   7    4.0052     3.1821     3.0834     4.3683     3.8805     0.8250 
   C   8    2.1381     1.4702     0.8196     2.1329     1.4674     2.1802 
   O   9    3.4552     2.6766     2.2257     3.5588     2.8931     0.8183 
   C  10    2.6527     1.8597     1.5001     2.8332     2.2545     1.4251 
   C  11    1.4739     0.8275     1.4693     2.1352     2.1323     2.9671 
   C  12    4.8349     4.0303     3.6489     4.9849     4.3197     0.8301 
   C  13    5.0820     4.3205     3.7992     5.0994     4.3589     1.4313 
   C  14    6.2690     5.5609     4.9369     6.1566     5.3600     2.8619 
   C  15    5.8994     5.1433     4.6051     5.8908     5.1326     2.1872 
   C  16    7.0918     6.3818     5.7594     6.9731     6.1726     3.5984 

              O   7      C   8      O   9      C  10      C  11      C  12
              ------------------------------------------------------------------
   O   7    0.0000 
   C   8    2.4783     0.0000 
   O   9    1.4275     1.4334     0.0000 
   C  10    1.6550     0.8233     0.8243     0.0000 
   C  11    2.7167     1.7882     2.6005     1.8004     0.0000 
   C  12    1.4271     2.8626     1.4293     2.1846     3.7958     0.0000 
   C  13    2.1812     2.9802     1.6512     2.4756     4.2328     0.8250 
   C  14    3.5964     4.1309     2.9769     3.7809     5.5756     2.1850 
   C  15    2.8577     3.7855     2.4761     3.3004     5.0530     1.4306 
   C  16    4.2848     4.9537     3.7805     4.5916     6.3810     2.8577 

              C  13      C  14      C  15      C  16
              --------------------------------------------
   C  13    0.0000 
   C  14    1.4306     0.0000 
   C  15    0.8248     0.8250     0.0000 
   C  16    2.1817     0.8228     1.4271     0.0000 



ATOMIC CHARGES
   N   1   -0.2409094445
   C   2    0.0620992551
   C   3    0.0260046444
   C   4    0.1337633525
   S   5   -0.0690937112
   C   6    0.3169815222
   O   7   -0.2501051609
   C   8    0.0815840957
   O   9   -0.4481039734
   C  10    0.2136730325
   C  11    0.0523055776
   C  12    0.1095667407
   C  13    0.0116495944
   C  14    0.0000135480
   C  15    0.0005707819
   C  16    0.0000001451


BOND ANGLES
   3    5    4  Car   S2  Car    108.284
   5    4    1   S2  Car  Nar    108.285
   4    5    3  Car   S2  Car    108.284
   5    3    2   S2  Car  Car    107.381


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