B5991.sdf
  ChemDraw02122616482D

 48 53  0  0  1  0  0  0  0  0999 V2000
    0.6455    0.1314    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0593    0.8451    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8844    0.8434    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2954    0.1281    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2983    1.5571    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1233    1.5554    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5344    0.8402    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.3594    0.8385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7704    0.1232    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7733    1.5521    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5372    2.2691    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1261    2.9844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3011    2.9860    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8872    2.2724    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628    0.5545    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833    0.1527    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7833   -0.6722    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0628   -1.0953    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6455   -0.6935    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0724    1.3684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4797    1.9815    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3032    1.9321    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7781    1.2575    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5467    0.4656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6027    1.2822    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8810    0.5055    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2283    0.0009    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1668    2.7448    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4993   -1.0820    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5024   -1.9070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0407    2.8060    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6701    1.2385    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4839    1.3741    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7733    2.1466    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2035    0.7168    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0092    0.8939    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5636    0.0422    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9542    2.6797    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6425    0.9469    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9374   -0.2610    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6495    0.9708    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4313    0.3825    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0376   -0.4487    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6466   -1.5280    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4713   -1.5045    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2275   -0.6944    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4838   -0.2465    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8441   -2.9860    0.0000 Br  0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  1      
  2  3  1  0      
  3  4  2  0      
  3  5  1  0      
  5  6  2  0      
  6  7  1  0      
  7  8  1  0      
  8  9  2  0      
  8 10  1  0      
  6 11  1  0      
 11 12  2  0      
 12 13  1  0      
 13 14  2  0      
 14  5  1  0      
  1 15  1  0      
 15 16  1  0      
 16 17  1  0      
 17 18  1  0      
 18 19  1  0      
 19  1  1  0      
 15 20  1  0      
 21 20  1  1      
 21 22  1  0      
 22 23  1  0      
 23 24  1  0      
 24 16  1  0      
 23 25  1  0      
 25 26  1  0      
 26 27  1  6      
 27 24  1  0      
 21 28  1  6      
 17 29  1  6      
 29 30  1  0      
 22 31  1  0      
 26 32  1  0      
 32 31  1  0      
 32 33  1  1      
 33 34  1  0      
 25 35  1  6      
 35 36  1  0      
 26 37  1  1      
 22 38  1  1      
 23 39  1  1      
 24 40  1  1      
 15 41  1  1      
  1 42  1  0      
 42 43  1  0      
 43 44  1  0      
 44 45  1  0      
 47 21  1  0      
 47 43  1  0      
 47 46  1  1      
 16 47  1  6      
M  END
$$$$
