@<TRIPOS>MOLECULE
REAL300009850870
  45   47    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1            -4.9446     5.0359     1.8597 O.co2   
   2 C2            -4.8839     5.9240     2.6929 C.2     
   3 O3            -5.5962     5.8822     3.6814 O.co2   
   4 C4            -3.9283     7.0733     2.5008 C.3     
   5 N5            -3.1924     6.8923     1.2470 N.am    
   6 C6            -3.6937     7.4086     0.0997 C.2     
   7 C7            -3.0447     7.2569    -1.0831 C.2     
   8 C8            -1.8325     6.5690    -1.1332 C.2     
   9 C9            -1.3106     6.0350     0.0432 C.2     
  10 C10           -0.0381     5.2976     0.0304 C.2     
  11 O11           -0.0372     4.0844     0.1188 O.2     
  12 N12            1.1271     5.9661    -0.0793 N.am    
  13 C13            2.4625     5.3518    -0.2060 C.3     
  14 C14            3.3350     6.4332    -0.9008 C.3     
  15 C15            2.7698     7.7232    -0.2792 C.3     
  16 C16            3.5177     8.2559     0.9385 C.3     
  17 C17            4.3164     9.1302    -0.0463 C.3     
  18 C18            4.5648    10.5530     0.4587 C.3     
  19 B19            5.8760    10.5806     1.3217 Du      
  20 O20            6.6204     9.3878     1.5205 O.3     
  21 O21            6.3176    11.7984     1.9034 O.3     
  22 C22            3.1173     9.0179    -1.0063 C.3     
  23 C23            1.2792     7.4316    -0.0863 C.3     
  24 C24           -2.0287     6.2148     1.2537 C.2     
  25 O25           -1.5934     5.7579     2.2964 O.2     
  26 H26           -3.2254     7.1045     3.3333 H       
  27 H27           -4.4874     8.0082     2.4622 H       
  28 H28           -4.6295     7.9472     0.1254 H       
  29 H29           -3.4660     7.6732    -1.9862 H       
  30 H30           -1.3085     6.4487    -2.0699 H       
  31 H31            2.8643     5.1126     0.7786 H       
  32 H32            2.4097     4.4546    -0.8227 H       
  33 H33            3.1898     6.4232    -1.9810 H       
  34 H34            4.3878     6.3060    -0.6486 H       
  35 H35            2.8901     8.8279     1.6220 H       
  36 H36            4.1219     7.5032     1.4450 H       
  37 H37            5.2208     8.6505    -0.4204 H       
  38 H38            4.6751    11.2262    -0.3915 H       
  39 H39            3.7210    10.8743     1.0694 H       
  40 H40            7.4112     9.5038     2.0648 H       
  41 H41            7.1333    11.7162     2.4163 H       
  42 H42            3.4028     8.8718    -2.0481 H       
  43 H43            2.3761     9.8062    -0.8751 H       
  44 H44            0.7063     7.8616    -0.9079 H       
  45 H45            0.9378     7.8459     0.8623 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4    5 1
   5    4   26 1
   6    4   27 1
   7    5   24 am
   8    5    6 1
   9    6    7 2
  10    6   28 1
  11    7    8 1
  12    7   29 1
  13    8    9 2
  14    8   30 1
  15    9   10 1
  16    9   24 1
  17   10   11 2
  18   10   12 am
  19   12   23 1
  20   12   13 1
  21   13   14 1
  22   13   31 1
  23   13   32 1
  24   14   15 1
  25   14   33 1
  26   14   34 1
  27   15   22 1
  28   15   16 1
  29   15   23 1
  30   16   17 1
  31   16   35 1
  32   16   36 1
  33   17   18 1
  34   17   22 1
  35   17   37 1
  36   18   19 1
  37   18   38 1
  38   18   39 1
  39   19   20 1
  40   19   21 1
  41   20   40 1
  42   21   41 1
  43   22   42 1
  44   22   43 1
  45   23   44 1
  46   23   45 1
  47   24   25 2