@<TRIPOS>MOLECULE
REAL300009850714
  45   47    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1            -1.6159     8.3793     4.0563 O.co2   
   2 C2            -0.7268     9.2124     4.1009 C.2     
   3 O3            -0.2075     9.4931     5.1677 O.co2   
   4 C4            -0.2699     9.8952     2.8375 C.3     
   5 N5            -1.0430     9.3879     1.7013 N.am    
   6 C6            -2.2798    10.0768     1.3546 C.3     
   7 C7            -2.6954     9.7420    -0.0784 C.3     
   8 C8            -2.6841     8.2181    -0.2496 C.3     
   9 C9            -1.2354     7.7320    -0.1603 C.3     
  10 C10           -1.2174     6.2288    -0.0549 C.2     
  11 O11           -2.2598     5.6088    -0.0484 O.2     
  12 N12           -0.0430     5.5734     0.0321 N.am    
  13 C13           -0.0212     4.1768     0.0356 C.ar    
  14 C14            1.0162     3.5095    -0.5797 C.ar    
  15 C15            1.0364     2.1068    -0.5752 C.ar    
  16 C16            2.0813     1.3953    -1.1945 C.ar    
  17 C17            2.0809     0.0382    -1.1783 C.ar    
  18 C18            1.0469    -0.6743    -0.5487 C.ar    
  19 B19            1.0731    -2.2440    -0.5454 Du      
  20 O20            0.0311    -2.9702     0.0896 O.3     
  21 O21            2.1389    -2.9376    -1.1775 O.3     
  22 C22            0.0051    -0.0040     0.0692 C.ar    
  23 C23           -0.0135     1.3976     0.0639 C.ar    
  24 C24           -1.0604     2.1108     0.6777 C.ar    
  25 C25           -1.0537     3.4694     0.6638 C.ar    
  26 C26           -0.5729     8.3249     1.0500 C.2     
  27 O27            0.4468     7.8094     1.4565 O.2     
  28 H28            0.7887     9.6912     2.6768 H       
  29 H29           -0.4227    10.9705     2.9300 H       
  30 H30           -2.1302    11.1528     1.4442 H       
  31 H31           -3.0688     9.7676     2.0401 H       
  32 H32           -1.9923    10.1938    -0.7782 H       
  33 H33           -3.6988    10.1237    -0.2669 H       
  34 H34           -3.1003     7.9550    -1.2220 H       
  35 H35           -3.2758     7.7552     0.5402 H       
  36 H36           -0.6948     8.0386    -1.0558 H       
  37 H37            0.7871     6.0715     0.0923 H       
  38 H38            1.8081     4.0629    -1.0625 H       
  39 H39            2.8830     1.9294    -1.6828 H       
  40 H40            2.8858    -0.5009    -1.6558 H       
  41 H41            0.1339    -3.9305     0.0396 H       
  42 H42            2.0683    -3.9005    -1.1234 H       
  43 H43           -0.7875    -0.5568     0.5515 H       
  44 H44           -1.8656     1.5789     1.1625 H       
  45 H45           -1.8576     4.0110     1.1401 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4    5 1
   5    4   28 1
   6    4   29 1
   7    5   26 am
   8    5    6 1
   9    6    7 1
  10    6   30 1
  11    6   31 1
  12    7    8 1
  13    7   32 1
  14    7   33 1
  15    8    9 1
  16    8   34 1
  17    8   35 1
  18    9   10 1
  19    9   26 1
  20    9   36 1
  21   10   11 2
  22   10   12 am
  23   12   13 1
  24   12   37 1
  25   13   25 ar
  26   13   14 ar
  27   14   15 ar
  28   14   38 1
  29   15   23 ar
  30   15   16 ar
  31   16   17 ar
  32   16   39 1
  33   17   18 ar
  34   17   40 1
  35   18   19 1
  36   18   22 ar
  37   19   20 1
  38   19   21 1
  39   20   41 1
  40   21   42 1
  41   22   23 ar
  42   22   43 1
  43   23   24 ar
  44   24   25 ar
  45   24   44 1
  46   25   45 1
  47   26   27 2