@<TRIPOS>MOLECULE
REAL300009850696
  47   49    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 C1             4.5239     9.9754     1.9749 C.3     
   2 C2             5.3109     9.0490     1.0458 C.3     
   3 C3             6.8336     9.1214     1.1763 C.3     
   4 C4             4.7327     8.7870    -0.3471 C.3     
   5 C5             5.7218     8.6176    -1.5021 C.3     
   6 C6             3.4117     9.4710    -0.7047 C.3     
   7 C7             4.6940     7.6881     0.7168 C.3     
   8 C8             5.6326     6.5214     0.5466 C.2     
   9 O9             5.5457     5.8077    -0.4380 O.co2   
  10 O10            6.4788     6.2913     1.3936 O.co2   
  11 C11            3.3576     7.3627     1.3327 C.2     
  12 O12            2.3452     7.4621     0.6723 O.2     
  13 N13            3.2875     6.9613     2.6174 N.am    
  14 C14            2.0559     6.6052     3.1715 C.ar    
  15 C15            1.8155     6.8420     4.5080 C.ar    
  16 C16            0.5779     6.4836     5.0629 C.ar    
  17 C17            0.3005     6.7126     6.4238 C.ar    
  18 C18           -0.9038     6.3584     6.9398 C.ar    
  19 C19           -1.8843     5.7573     6.1332 C.ar    
  20 B20           -3.2660     5.3523     6.7591 Du      
  21 O21           -3.5202     5.5939     8.1351 O.3     
  22 O22           -4.2614     4.7443     5.9492 O.3     
  23 C23           -1.6442     5.5232     4.7901 C.ar    
  24 C24           -0.4070     5.8819     4.2372 C.ar    
  25 C25           -0.1281     5.6546     2.8764 C.ar    
  26 C26            1.0783     6.0114     2.3635 C.ar    
  27 H27            5.0500    10.0696     2.9249 H       
  28 H28            4.4291    10.9581     1.5131 H       
  29 H29            3.5319     9.5584     2.1488 H       
  30 H30            7.2954     8.6849     0.2906 H       
  31 H31            7.1411    10.1628     1.2706 H       
  32 H32            7.1492     8.5678     2.0607 H       
  33 H33            5.1734     8.4381    -2.4268 H       
  34 H34            6.3198     9.5232    -1.6042 H       
  35 H35            6.3770     7.7707    -1.2980 H       
  36 H36            2.9662     9.8939     0.1958 H       
  37 H37            3.5981    10.2667    -1.4259 H       
  38 H38            2.7296     8.7398    -1.1385 H       
  39 H39            4.0924     6.9198     3.1571 H       
  40 H40            2.5747     7.3010     5.1239 H       
  41 H41            1.0459     7.1705     7.0572 H       
  42 H42           -1.1093     6.5369     7.9850 H       
  43 H43           -4.3971     5.3109     8.4287 H       
  44 H44           -5.0773     4.5311     6.4225 H       
  45 H45           -2.4030     5.0642     4.1737 H       
  46 H46           -0.8719     5.1968     2.2411 H       
  47 H47            1.2864     5.8344     1.3186 H       
@<TRIPOS>BOND
   1    1    2 1
   2    1   27 1
   3    1   28 1
   4    1   29 1
   5    2    7 1
   6    2    3 1
   7    2    4 1
   8    3   30 1
   9    3   31 1
  10    3   32 1
  11    4    5 1
  12    4    6 1
  13    4    7 1
  14    5   33 1
  15    5   34 1
  16    5   35 1
  17    6   36 1
  18    6   37 1
  19    6   38 1
  20    7    8 1
  21    7   11 1
  22    8    9 ar
  23    8   10 ar
  24   11   12 2
  25   11   13 am
  26   13   14 1
  27   13   39 1
  28   14   26 ar
  29   14   15 ar
  30   15   16 ar
  31   15   40 1
  32   16   24 ar
  33   16   17 ar
  34   17   18 ar
  35   17   41 1
  36   18   19 ar
  37   18   42 1
  38   19   20 1
  39   19   23 ar
  40   20   21 1
  41   20   22 1
  42   21   43 1
  43   22   44 1
  44   23   24 ar
  45   23   45 1
  46   24   25 ar
  47   25   26 ar
  48   25   46 1
  49   26   47 1