@<TRIPOS>MOLECULE
REAL300018320924
  50   52    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1            -9.4070     1.5922     4.1575 O.co2   
   2 C2            -8.6356     2.4715     3.8136 C.2     
   3 O3            -8.3777     3.3883     4.5749 O.co2   
   4 C4            -8.0010     2.4253     2.4476 C.3     
   5 C5            -7.9569     3.8368     1.8578 C.3     
   6 C6            -7.3429     3.7810     0.4554 C.3     
   7 N7            -6.0330     3.1207     0.5386 N.am    
   8 C8            -4.9304     3.7176     0.0442 C.2     
   9 O9            -4.9935     4.8554    -0.3801 O.2     
  10 C10           -3.6471     2.9906     0.0178 C.ar    
  11 C11           -3.6122     1.6445    -0.3578 C.ar    
  12 C12           -2.4134     0.9692    -0.3819 C.ar    
  13 C13           -1.2361     1.6253    -0.0331 C.ar    
  14 N14           -0.0264     0.9403    -0.0588 N.pl3   
  15 C15            1.2142     1.6309     0.3021 C.3     
  16 C16            2.3732     0.6746     0.1868 C.ar    
  17 C17            2.7539    -0.0821     1.2809 C.ar    
  18 C18            3.8113    -0.9627     1.1796 C.ar    
  19 C19            4.5033    -1.0811    -0.0245 C.ar    
  20 B20            5.7118    -2.0762    -0.1441 Du      
  21 O21            6.4153    -2.1945    -1.3719 O.3     
  22 O22            6.1013    -2.8580     0.9755 O.3     
  23 C23            4.1189    -0.3125    -1.1219 C.ar    
  24 C24            3.0564     0.5608    -1.0111 C.ar    
  25 C25           -1.2683     2.9643     0.3469 C.ar    
  26 C26           -2.4632     3.6465     0.3679 C.ar    
  27 C27           -5.9490     1.7946     1.1656 C.3     
  28 C28           -6.5777     1.8750     2.5650 C.3     
  29 H29           -8.5879     1.7777     1.7962 H       
  30 H30           -7.3494     4.4788     2.4957 H       
  31 H31           -8.9687     4.2376     1.7963 H       
  32 H32           -7.2180     4.7932     0.0707 H       
  33 H33           -7.9957     3.2154    -0.2094 H       
  34 H34           -4.5251     1.1352    -0.6292 H       
  35 H35           -2.3858    -0.0707    -0.6720 H       
  36 H36           -0.0033     0.0063    -0.3196 H       
  37 H37            1.3701     2.4736    -0.3715 H       
  38 H38            1.1431     1.9937     1.3275 H       
  39 H39            2.2198     0.0137     2.2147 H       
  40 H40            4.1052    -1.5557     2.0331 H       
  41 H41            7.1427    -2.8313    -1.3487 H       
  42 H42            6.8544    -3.4403     0.8058 H       
  43 H43            4.6515    -0.4006    -2.0573 H       
  44 H44            2.7577     1.1568    -1.8607 H       
  45 H45           -0.3540     3.4692     0.6215 H       
  46 H46           -2.4869     4.6864     0.6585 H       
  47 H47           -6.4913     1.0688     0.5595 H       
  48 H48           -4.9042     1.4956     1.2496 H       
  49 H49           -5.9832     2.5355     3.1962 H       
  50 H50           -6.6080     0.8793     3.0072 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4   28 1
   5    4    5 1
   6    4   29 1
   7    5    6 1
   8    5   30 1
   9    5   31 1
  10    6    7 1
  11    6   32 1
  12    6   33 1
  13    7    8 am
  14    7   27 1
  15    8    9 2
  16    8   10 1
  17   10   26 ar
  18   10   11 ar
  19   11   12 ar
  20   11   34 1
  21   12   13 ar
  22   12   35 1
  23   13   14 1
  24   13   25 ar
  25   14   15 1
  26   14   36 1
  27   15   16 1
  28   15   37 1
  29   15   38 1
  30   16   24 ar
  31   16   17 ar
  32   17   18 ar
  33   17   39 1
  34   18   19 ar
  35   18   40 1
  36   19   20 1
  37   19   23 ar
  38   20   21 1
  39   20   22 1
  40   21   41 1
  41   22   42 1
  42   23   24 ar
  43   23   43 1
  44   24   44 1
  45   25   26 ar
  46   25   45 1
  47   26   46 1
  48   27   28 1
  49   27   47 1
  50   27   48 1
  51   28   49 1
  52   28   50 1