@<TRIPOS>MOLECULE
REAL300018503510
  46   47    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1             1.3663     0.0426     0.4791 O.co2   
   2 C2             2.0188     0.5968     1.3472 C.2     
   3 O3             3.2275     0.7026     1.2273 O.co2   
   4 C4             1.3314     1.1509     2.5684 C.3     
   5 C5            -0.1830     1.1386     2.3508 C.3     
   6 C6            -0.8931     1.2785     3.6989 C.3     
   7 C7            -2.3975     1.0766     3.5062 C.3     
   8 C8            -3.0046     2.2926     2.7765 C.3     
   9 C9            -4.3916     2.4802     3.4417 C.3     
  10 C10           -4.1050     2.1557     4.9288 C.3     
  11 C11           -3.0970     0.9892     4.8740 C.3     
  12 N12           -0.5616     2.2590     1.4794 N.4     
  13 H13           -0.2298     3.1236     1.8799 H       
  14 H14           -1.5663     2.2926     1.3921 H       
  15 C15            0.0393     2.0717     0.1521 C.3     
  16 C16           -0.4584     3.1456    -0.7807 C.ar    
  17 C17           -1.4700     2.8683    -1.6767 C.ar    
  18 C18           -1.9319     3.8552    -2.5299 C.ar    
  19 C19           -1.3748     5.1212    -2.4975 C.ar    
  20 C20           -0.3585     5.4080    -1.6092 C.ar    
  21 C21            0.1066     4.4196    -0.7437 C.ar    
  22 B22            1.2623     4.7398     0.2696 Du      
  23 O23            1.7339     3.7309     1.1506 O.3     
  24 O24            1.8359     6.0382     0.3052 O.3     
  25 H25            1.6654     2.1741     2.7406 H       
  26 H26            1.5790     0.5373     3.4346 H       
  27 H27           -0.4751     0.1989     1.8821 H       
  28 H28           -0.5113     0.5273     4.3903 H       
  29 H29           -0.7090     2.2731     4.1050 H       
  30 H30           -2.5817     0.1675     2.9339 H       
  31 H31           -2.3859     3.1770     2.9288 H       
  32 H32           -3.1161     2.0826     1.7127 H       
  33 H33           -5.1164     1.7801     3.0262 H       
  34 H34           -4.7409     3.5068     3.3307 H       
  35 H35           -5.0195     1.8462     5.4348 H       
  36 H36           -3.6648     3.0170     5.4314 H       
  37 H37           -3.6213     0.0380     4.9651 H       
  38 H38           -2.3646     1.0897     5.6750 H       
  39 H39           -0.2401     1.0932    -0.2384 H       
  40 H40            1.1245     2.1345     0.2324 H       
  41 H41           -1.9054     1.8805    -1.7093 H       
  42 H42           -2.7271     3.6350    -3.2267 H       
  43 H43           -1.7363     5.8864    -3.1684 H       
  44 H44            0.0759     6.3965    -1.5849 H       
  45 H45            2.4460     4.0218     1.7366 H       
  46 H46            2.5397     6.1396     0.9606 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4    5 1
   5    4   25 1
   6    4   26 1
   7    5    6 1
   8    5   12 1
   9    5   27 1
  10    6    7 1
  11    6   28 1
  12    6   29 1
  13    7   11 1
  14    7    8 1
  15    7   30 1
  16    8    9 1
  17    8   31 1
  18    8   32 1
  19    9   10 1
  20    9   33 1
  21    9   34 1
  22   10   11 1
  23   10   35 1
  24   10   36 1
  25   11   37 1
  26   11   38 1
  27   12   13 1
  28   12   14 1
  29   12   15 1
  30   15   16 1
  31   15   39 1
  32   15   40 1
  33   16   21 ar
  34   16   17 ar
  35   17   18 ar
  36   17   41 1
  37   18   19 ar
  38   18   42 1
  39   19   20 ar
  40   19   43 1
  41   20   21 ar
  42   20   44 1
  43   21   22 1
  44   22   23 1
  45   22   24 1
  46   23   45 1
  47   24   46 1