TDT2MOL 
CCOC(=O)C=CSc1nc2c3ccccc3ccn2c1C(=O)OCC
 44 46  0  0  0  0              0      
   -5.8500    0.5800   -0.8800 C   0  0  0  3  0  0
   -5.0500    1.5200   -0.0200 C   0  0  0  2  0  0
   -4.0500    0.8400    0.5800 O   0  0  0  0  0  0
   -4.5700   -0.1000    1.4000 C   0  0  0  0  0  0
   -5.7800   -0.0700    1.6800 O   0  0  0  0  0  0
   -3.6900   -1.1800    1.9600 C   0  0  0  1  0  0
   -2.3700   -1.2100    1.6600 C   0  0  0  1  0  0
   -1.6800    0.0400    0.5600 S   0  0  0  0  0  0
    0.0400   -0.3600    0.2100 C   0  0  0  0  0  0
    0.6700   -1.6000    0.4000 N   0  0  0  0  0  0
    1.9900   -1.4800   -0.0100 C   0  0  0  0  0  0
    3.0300   -2.4000   -0.0200 C   0  0  0  0  0  0
    2.8300   -3.7100    0.4100 C   0  0  0  1  0  0
    3.8900   -4.6300    0.3900 C   0  0  0  1  0  0
    5.1500   -4.2300   -0.0800 C   0  0  0  1  0  0
    5.3500   -2.9200   -0.5100 C   0  0  0  1  0  0
    4.2900   -2.0000   -0.4900 C   0  0  0  0  0  0
    4.5000   -0.6900   -0.9200 C   0  0  0  1  0  0
    3.4500    0.2400   -0.9000 C   0  0  0  1  0  0
    2.2000   -0.1600   -0.4400 N   0  0  0  0  0  0
    1.0000    0.5300   -0.3100 C   0  0  0  0  0  0
    0.7500    1.9700   -0.6600 C   0  0  0  0  0  0
    1.6700    2.6800   -1.1200 O   0  0  0  0  0  0
   -0.4800    2.5000   -0.4800 O   0  0  0  0  0  0
   -0.4700    3.8100   -0.8000 C   0  0  0  2  0  0
    0.3700    4.5700    0.1900 C   0  0  0  3  0  0
   -6.2800   -0.2100   -0.2500 H   0  0  0  0  0  0
   -6.6600    1.1400   -1.3700 H   0  0  0  0  0  0
   -5.2000    0.1300   -1.6400 H   0  0  0  0  0  0
   -4.6200    2.3100   -0.6500 H   0  0  0  0  0  0
   -5.7000    1.9800    0.7400 H   0  0  0  0  0  0
   -4.1200   -1.9400    2.6300 H   0  0  0  0  0  0
   -1.7300   -2.0000    2.0700 H   0  0  0  0  0  0
    1.8400   -4.0300    0.7800 H   0  0  0  0  0  0
    3.7300   -5.6600    0.7300 H   0  0  0  0  0  0
    5.9800   -4.9500   -0.1000 H   0  0  0  0  0  0
    6.3400   -2.6100   -0.8800 H   0  0  0  0  0  0
    5.4900   -0.3800   -1.2900 H   0  0  0  0  0  0
    3.6100    1.2700   -1.2500 H   0  0  0  0  0  0
   -1.5100    4.1900   -0.7500 H   0  0  0  0  0  0
   -0.0800    3.9600   -1.8100 H   0  0  0  0  0  0
    0.3600    5.6400   -0.0700 H   0  0  0  0  0  0
    1.4100    4.2000    0.1500 H   0  0  0  0  0  0
   -0.0300    4.4300    1.2000 H   0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  2  0
  4  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  1  0
  9 21  2  0
  9 10  1  0
 10 11  2  0
 11 20  1  0
 11 12  1  0
 12 17  1  0
 12 13  2  0
 13 14  1  0
 14 15  2  0
 15 16  1  0
 16 17  2  0
 17 18  1  0
 18 19  2  0
 19 20  1  0
 20 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 24 25  1  0
 25 26  1  0
 27  1  1  0
 28  1  1  0
 29  1  1  0
 30  2  1  0
 31  2  1  0
 32  6  1  0
 33  7  1  0
 34 13  1  0
 35 14  1  0
 36 15  1  0
 37 16  1  0
 38 18  1  0
 39 19  1  0
 40 25  1  0
 41 25  1  0
 42 26  1  0
 43 26  1  0
 44 26  1  0
M  END

$$$$