
  TDT2MOL 
CC12CC3OC2(C(CO)CCC1)C(=O)CC(C)(C)C3C#N
 46 48  0  0  0  0              0      
    1.4600    0.3300   -2.1400 C   0  0  0  3  0  0
    1.2800   -0.7500   -1.1000 C   0  0  0  0  0  0
    0.0500   -1.6600   -1.5100 C   0  0  0  2  0  0
   -1.0200   -1.0300   -0.7400 C   0  0  0  1  0  0
   -0.2500   -0.9200    0.4800 O   0  0  0  0  0  0
    0.7700   -0.0600    0.1500 C   0  0  0  0  0  0
    1.7100    0.2600    1.2200 C   0  0  0  1  0  0
    2.3500    1.6200    1.0000 C   0  0  0  2  0  0
    1.3800    2.5700    0.9800 O   0  0  0  1  0  0
    2.8000   -0.7700    1.3800 C   0  0  0  2  0  0
    3.4800   -0.9700    0.0600 C   0  0  0  2  0  0
    2.4900   -1.5600   -0.9000 C   0  0  0  2  0  0
   -0.2000    1.1600    0.0400 C   0  0  0  0  0  0
   -0.0400    2.0900   -0.7200 O   0  0  0  0  0  0
   -1.3500    0.9800    1.0300 C   0  0  0  2  0  0
   -2.6300    0.3100    0.5400 C   0  0  0  0  0  0
   -3.5600    0.1600    1.6900 C   0  0  0  3  0  0
   -3.2500    1.2800   -0.4600 C   0  0  0  3  0  0
   -2.3700   -1.0400   -0.1400 C   0  0  0  1  0  0
   -3.3800   -1.3400   -1.2400 C   0  0  0  0  0  0
   -4.0500   -1.3400   -2.1800 N   0  0  0  0  0  0
    2.2300    1.0300   -1.7900 H   0  0  0  0  0  0
    0.5200    0.8500   -2.3300 H   0  0  0  0  0  0
    1.8000   -0.1500   -3.0700 H   0  0  0  0  0  0
    0.2100   -2.7100   -1.2000 H   0  0  0  0  0  0
   -0.0600   -1.7100   -2.6000 H   0  0  0  0  0  0
   -1.0900   -0.0200   -1.3100 H   0  0  0  0  0  0
    1.1800    0.3300    2.1900 H   0  0  0  0  0  0
    2.8500    1.6400    0.0200 H   0  0  0  0  0  0
    3.0600    1.8400    1.8000 H   0  0  0  0  0  0
    0.9100    2.5500    1.8000 H   0  0  0  0  0  0
    3.5200   -0.4400    2.1500 H   0  0  0  0  0  0
    2.3700   -1.7300    1.7300 H   0  0  0  0  0  0
    3.8700   -0.0200   -0.3300 H   0  0  0  0  0  0
    4.3400   -1.6500    0.1900 H   0  0  0  0  0  0
    3.0100   -1.7500   -1.8600 H   0  0  0  0  0  0
    2.2400   -2.5800   -0.5000 H   0  0  0  0  0  0
   -1.5800    1.9600    1.4500 H   0  0  0  0  0  0
   -0.9300    0.3600    1.8500 H   0  0  0  0  0  0
   -3.7600    1.1300    2.1600 H   0  0  0  0  0  0
   -3.1100   -0.5200    2.4500 H   0  0  0  0  0  0
   -4.5000   -0.2800    1.3300 H   0  0  0  0  0  0
   -2.5700    1.4100   -1.3000 H   0  0  0  0  0  0
   -4.1900    0.8300   -0.8200 H   0  0  0  0  0  0
   -3.4600    2.2400    0.0200 H   0  0  0  0  0  0
   -2.5200   -1.9000    0.5400 H   0  0  0  0  0  0
  1  2  1  0
  2 12  1  0
  2  6  1  0
  2  3  1  0
  3  4  1  0
  4 19  1  0
  4  5  1  0
  5  6  1  0
  6  7  1  0
  7  8  1  0
  8  9  1  0
  7 10  1  0
 10 11  1  0
 11 12  1  0
  6 13  1  0
 13 14  2  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 16 18  1  0
 16 19  1  0
 19 20  1  0
 20 21  3  0
 22  1  1  0
 23  1  1  0
 24  1  1  0
 25  3  1  0
 26  3  1  0
 27  4  1  0
 28  7  1  0
 29  8  1  0
 30  8  1  0
 31  9  1  0
 32 10  1  0
 33 10  1  0
 34 11  1  0
 35 11  1  0
 36 12  1  0
 37 12  1  0
 38 15  1  0
 39 15  1  0
 40 17  1  0
 41 17  1  0
 42 17  1  0
 43 18  1  0
 44 18  1  0
 45 18  1  0
 46 19  1  0
M  END

$$$$
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