TDT2MOL 
NCCCc1nc(Br)cnc1N
 23 23  0  0  0  0              0      
   -3.6700    0.9300   -0.5100 N   0  0  0  2  0  0
   -2.6300    0.0400   -1.0000 C   0  0  0  2  0  0
   -1.3900    0.2000   -0.1700 C   0  0  0  2  0  0
   -0.3300   -0.7300   -0.6700 C   0  0  0  2  0  0
    0.9100   -0.5700    0.1600 C   0  0  0  0  0  0
    1.0400   -1.3600    1.3100 N   0  0  0  0  0  0
    2.1800   -1.2400    2.1200 C   0  0  0  0  0  0
    2.3500   -2.3100    3.6800 Br  0  0  0  0  0  0
    3.1800   -0.3300    1.7800 C   0  0  0  1  0  0
    3.0500    0.4600    0.6300 N   0  0  0  0  0  0
    1.9100    0.3400   -0.1800 C   0  0  0  0  0  0
    1.8200    1.1500   -1.3200 N   0  0  0  2  0  0
   -3.8800    0.7100    0.4400 H   0  0  0  0  0  0
   -3.3400    1.8800   -0.5600 H   0  0  0  0  0  0
   -2.9900   -1.0000   -0.9400 H   0  0  0  0  0  0
   -2.4100    0.2800   -2.0500 H   0  0  0  0  0  0
   -1.6200   -0.0300    0.8800 H   0  0  0  0  0  0
   -1.0400    1.2400   -0.2500 H   0  0  0  0  0  0
   -0.1100   -0.5200   -1.7300 H   0  0  0  0  0  0
   -0.6900   -1.7700   -0.5800 H   0  0  0  0  0  0
    4.0800   -0.2300    2.4100 H   0  0  0  0  0  0
    2.5600    1.7900   -1.5300 H   0  0  0  0  0  0
    1.0200    1.1000   -1.9200 H   0  0  0  0  0  0
  1  2  1  0
  2  3  1  0
  3  4  1  0
  4  5  1  0
  5 11  1  0
  5  6  2  0
  6  7  1  0
  7  8  1  0
  7  9  2  0
  9 10  1  0
 10 11  2  0
 11 12  1  0
 13  1  1  0
 14  1  1  0
 15  2  1  0
 16  2  1  0
 17  3  1  0
 18  3  1  0
 19  4  1  0
 20  4  1  0
 21  9  1  0
 22 12  1  0
 23 12  1  0
M  END

$$$$