TDT2MOL 
CC(O)C1C2CC(=C(N2C1=O)C(=O)O)SCCN
 34 35  0  0  0  0              0      
    3.8400    0.1000    1.9900 C   0  0  0  3  0  0
    3.6900   -0.2600    0.5400 C   0  0  0  1  0  0
    4.8300    0.0200   -0.1200 O   0  0  0  1  0  0
    2.5900    0.5100   -0.0500 C   0  0  0  1  0  0
    1.2200    0.0500    0.1200 C   0  0  0  1  0  0
   -0.0300    0.6200    0.4800 C   0  0  0  2  0  0
   -1.0000    0.1900   -0.6600 C   0  0  0  0  0  0
   -0.2500   -0.1700   -1.7400 C   0  0  0  0  0  0
    1.1000   -0.1400   -1.4900 N   0  0  0  0  0  0
    2.4900    0.0200   -1.6000 C   0  0  0  0  0  0
    3.4700    0.0200   -2.2500 O   0  0  0  0  0  0
   -0.9000   -0.5900   -3.0100 C   0  0  0  0  0  0
   -2.1500   -0.6200   -3.1000 O   0  0  0  0  0  0
   -0.1500   -0.9400   -4.0800 O   0  0  0  1  0  0
   -2.7400    0.2300   -0.5300 S   0  0  0  0  0  0
   -3.2900    0.3300    1.1800 C   0  0  0  2  0  0
   -4.7900    0.3100    1.2200 C   0  0  0  2  0  0
   -5.2800   -0.9200    0.6200 N   0  0  0  2  0  0
    2.9100   -0.1300    2.5300 H   0  0  0  0  0  0
    4.6700   -0.4700    2.4200 H   0  0  0  0  0  0
    4.0600    1.1800    2.0800 H   0  0  0  0  0  0
    3.4800   -1.3400    0.4600 H   0  0  0  0  0  0
    5.5400   -0.4700    0.2600 H   0  0  0  0  0  0
    2.7500    1.5700   -0.1000 H   0  0  0  0  0  0
    1.1900   -1.0400    0.4100 H   0  0  0  0  0  0
   -0.5000    0.3300    1.4300 H   0  0  0  0  0  0
   -0.0200    1.7300    0.4300 H   0  0  0  0  0  0
    0.6700   -0.4600   -4.0600 H   0  0  0  0  0  0
   -2.9200    1.2600    1.6300 H   0  0  0  0  0  0
   -2.9000   -0.5300    1.7400 H   0  0  0  0  0  0
   -5.1300    0.3600    2.2700 H   0  0  0  0  0  0
   -5.1900    1.1700    0.6600 H   0  0  0  0  0  0
   -4.9700   -0.9700   -0.3300 H   0  0  0  0  0  0
   -6.2800   -0.9300    0.6500 H   0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  2  4  1  0
  4 10  1  0
  4  5  1  0
  5  9  1  0
  5  6  1  0
  6  7  1  0
  7  8  2  0
  8  9  1  0
  9 10  1  0
 10 11  2  0
  8 12  1  0
 12 13  2  0
 12 14  1  0
  7 15  1  0
 15 16  1  0
 16 17  1  0
 17 18  1  0
 19  1  1  0
 20  1  1  0
 21  1  1  0
 22  2  1  0
 23  3  1  0
 24  4  1  0
 25  5  1  0
 26  6  1  0
 27  6  1  0
 28 14  1  0
 29 16  1  0
 30 16  1  0
 31 17  1  0
 32 17  1  0
 33 18  1  0
 34 18  1  0
M  END

$$$$