1728-95-6                                                                       
Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.                      
                                                                                
 43 46                                                                          
    0.9930    0.7047   -0.0023 C   0  0  0                                      
    0.9904   -0.6797   -0.0183 C   0  0  0                                      
    2.1763    1.5863    0.0260 C   0  0  0                                      
   -0.3265    1.0961   -0.0241 N   0  0  0                                      
    2.1853   -1.5556   -0.0089 C   0  0  0                                      
   -0.2892   -1.0865   -0.0434 N   0  0  0                                      
    2.3543    2.5541   -0.9657 C   0  0  0                                      
    3.1205    1.4608    1.0477 C   0  0  0                                      
   -1.0833   -0.0400   -0.0522 C   0  0  0                                      
    2.2885   -2.5892    0.9220 C   0  0  0                                      
    3.2087   -1.3534   -0.9342 C   0  0  0                                      
    3.4621    3.3747   -0.9327 C   0  0  0                                      
    4.2238    2.2885    1.0680 C   0  0  0                                      
   -2.5600   -0.0852   -0.0822 C   0  0  0                                      
    3.4035   -3.4017    0.9255 C   0  0  0                                      
    4.3191   -2.1728   -0.9208 C   0  0  0                                      
    4.3964    3.2413    0.0797 C   0  0  0                                      
   -3.2155   -1.0263   -0.8784 C   0  0  0                                      
   -3.3037    0.8097    0.6903 C   0  0  0                                      
    4.4181   -3.1929    0.0081 C   0  0  0                                      
   -4.5930   -1.0652   -0.9036 C   0  0  0                                      
   -4.6805    0.7643    0.6595 C   0  0  0                                      
   -5.3289   -0.1699   -0.1384 C   0  0  0                                      
   -6.6864   -0.2111   -0.1663 O   0  0  0                                      
   -7.1490    0.8177    0.7110 C   0  0  0                                      
   -0.6656    2.0327    0.0000 H   0  0  0                                      
    1.5090    3.0812    0.0000 H   0  0  0                                      
    3.3725    0.4971    0.0000 H   0  0  0                                      
    1.4242   -3.0844    0.0000 H   0  0  0                                      
    3.4264   -0.3813    0.0000 H   0  0  0                                      
    3.2177    4.3404    0.0000 H   0  0  0                                      
    5.0714    1.7651    0.0000 H   0  0  0                                      
    3.1925   -4.3753    0.0000 H   0  0  0                                      
    5.1856   -1.6814    0.0000 H   0  0  0                                      
    5.2043    3.8240    0.0000 H   0  0  0                                      
   -2.7420   -1.9027    0.0000 H   0  0  0                                      
   -2.8955    1.7184    0.0000 H   0  0  0                                      
    5.2197   -3.7842    0.0000 H   0  0  0                                      
   -5.0058   -1.9718    0.0000 H   0  0  0                                      
   -5.1568    1.6392    0.0000 H   0  0  0                                      
   -6.2405    1.2262    0.0000 H   0  0  0                                      
   -7.5575    1.7262    0.0000 H   0  0  0                                      
   -8.0575    0.4092    0.0000 H   0  0  0                                      
  1  2  2  0                                                                    
  1  3  1  0                                                                    
  1  4  1  0                                                                    
  2  5  1  0                                                                    
  2  6  1  0                                                                    
  3  7  1  0                                                                    
  3  8  2  0                                                                    
  4  9  1  0                                                                    
  5 10  1  0                                                                    
  5 11  2  0                                                                    
  7 12  2  0                                                                    
  8 13  1  0                                                                    
  9 14  1  0                                                                    
 10 15  2  0                                                                    
 11 16  1  0                                                                    
 12 17  1  0                                                                    
 14 18  2  0                                                                    
 14 19  1  0                                                                    
 15 20  1  0                                                                    
 18 21  1  0                                                                    
 19 22  2  0                                                                    
 21 23  2  0                                                                    
 23 24  1  0                                                                    
 24 25  1  0                                                                    
  6  9  2  0                                                                    
 13 17  2  0                                                                    
 16 20  2  0                                                                    
 22 23  1  0                                                                    
  4 26  1  0                                                                    
  7 27  1  0                                                                    
  8 28  1  0                                                                    
 10 29  1  0                                                                    
 11 30  1  0                                                                    
 12 31  1  0                                                                    
 13 32  1  0                                                                    
 15 33  1  0                                                                    
 16 34  1  0                                                                    
 17 35  1  0                                                                    
 18 36  1  0                                                                    
 19 37  1  0                                                                    
 20 38  1  0                                                                    
 21 39  1  0                                                                    
 22 40  1  0                                                                    
 25 41  1  0                                                                    
 25 42  1  0                                                                    
 25 43  1  0                                                                    
M  END                                                                          
>  <Ames test categorisation>                                                   
mutagen                                                                         
                                                                                
$$$$                                                                            
91-08-7                                                                         
Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.                      
                                                                                
 19 19                                                                          
    1.2094   -0.1551   -0.0022 C   0  0  0                                      
   -0.0001   -0.8598   -0.0013 C   0  0  0                                      
    1.1979    1.3183   -0.0020 C   0  0  0                                      
    2.3609   -0.8109    0.0024 N   0  0  0                                      
   -1.2094   -0.1551   -0.0003 C   0  0  0                                      
   -0.0001   -2.3668   -0.0020 C   0  0  0                                      
   -0.0002    2.0035   -0.0010 C   0  0  0                                      
    3.4398   -0.1795    0.0016 C   0  0  0                                      
   -1.1978    1.3185   -0.0002 C   0  0  0                                      
   -2.3609   -0.8109    0.0001 N   0  0  0                                      
    4.4823    0.4306    0.0009 O   0  0  0                                      
   -3.4397   -0.1795    0.0009 C   0  0  0                                      
   -4.4823    0.4307    0.0018 O   0  0  0                                      
    2.0909    1.8410    0.0000 H   0  0  0                                      
   -1.0348   -2.3668    0.0000 H   0  0  0                                      
   -0.0001   -3.4015    0.0000 H   0  0  0                                      
    1.0346   -2.3668    0.0000 H   0  0  0                                      
   -0.0002    3.0382    0.0000 H   0  0  0                                      
   -2.0908    1.8412    0.0000 H   0  0  0                                      
  1  2  1  0                                                                    
  1  3  2  0                                                                    
  1  4  1  0                                                                    
  2  5  2  0                                                                    
  2  6  1  0                                                                    
  3  7  1  0                                                                    
  4  8  2  0                                                                    
  5  9  1  0                                                                    
  5 10  1  0                                                                    
  8 11  2  0                                                                    
 10 12  2  0                                                                    
 12 13  2  0                                                                    
  7  9  2  0                                                                    
  3 14  1  0                                                                    
  6 15  1  0                                                                    
  6 16  1  0                                                                    
  6 17  1  0                                                                    
  7 18  1  0                                                                    
  9 19  1  0                                                                    
M  END                                                                          
>  <Ames test categorisation>                                                   
mutagen                                                                         
                                                                                
$$$$                                                                                                                                                  
146795-42-8                                                                     
Prepared by Jeroen Kazius, Ross McGuire and Roberta Bursi.                      
                                                                                
 25 26                                                                          
   -2.3227   -0.1670    0.0877 C   0  0  0                                      
   -3.5568    0.5728    0.0018 C   0  0  0                                      
   -1.0196    0.5151    0.1363 C   0  0  0                                      
   -2.4176   -1.5428    0.1283 C   0  0  0                                      
   -4.6985   -0.1418   -0.0368 C   0  0  0                                      
    0.1161   -0.2062    0.2165 N   0  0  0                                      
   -0.9675    1.7300    0.1040 O   0  0  0                                      
   -4.1243   -1.8254    0.0525 S   0  0  0                                      
   -6.0912    0.3525   -0.1234 N   0  3  0                                      
    1.3575    0.4321    0.1298 C   0  0  0                                      
   -7.0175   -0.4381   -0.1487 O   0  0  0                                      
   -6.3109    1.5496   -0.1694 O   0  5  0                                      
    2.5243   -0.3196    0.0769 C   0  0  0                                      
    1.4258    1.8186    0.0907 C   0  0  0                                      
    3.7491    0.3142   -0.0086 C   0  0  0                                      
    2.6533    2.4464    0.0052 C   0  0  0                                      
    3.8135    1.6963   -0.0416 C   0  0  0                                      
    5.3386   -0.7077   -0.0801 Br  0  0  0                                      
   -3.5668    1.6105    0.0000 H   0  0  0                                      
   -1.6497   -2.2408    0.0000 H   0  0  0                                      
    0.0689   -1.2428    0.0000 H   0  0  0                                      
    2.4751   -1.3561    0.0000 H   0  0  0                                      
    0.5542    2.3817    0.0000 H   0  0  0                                      
    2.7058    3.4828    0.0000 H   0  0  0                                      
    4.7362    2.1710    0.0000 H   0  0  0                                      
  1  2  1  0                                                                    
  1  3  1  0                                                                    
  1  4  2  0                                                                    
  2  5  2  0                                                                    
  3  6  1  0                                                                    
  3  7  2  0                                                                    
  4  8  1  0                                                                    
  5  9  1  0                                                                    
  6 10  1  0                                                                    
  9 11  2  0                                                                    
  9 12  1  0                                                                    
 10 13  1  0                                                                    
 10 14  2  0                                                                    
 13 15  2  0                                                                    
 14 16  1  0                                                                    
 15 17  1  0                                                                    
 15 18  1  0                                                                    
  5  8  1  0                                                                    
 16 17  2  0                                                                    
  2 19  1  0                                                                    
  4 20  1  0                                                                    
  6 21  1  0                                                                    
 13 22  1  0                                                                    
 14 23  1  0                                                                    
 16 24  1  0                                                                    
 17 25  1  0                                                                    
M  END                                                                          
>  <Ames test categorisation>                                                   
mutagen                                                                         
                                                                                
$$$$                                                                            
