@<TRIPOS>MOLECULE
REAL300009850847
  46   48    0    0    0
SMALL
NO_CHARGES
@<TRIPOS>ATOM
   1 O1            -2.8991     0.8635    -0.5271 O.co2   
   2 C2            -2.1605     1.0603    -1.4769 C.2     
   3 O3            -2.5407     0.8077    -2.6074 O.co2   
   4 C4            -0.7775     1.6157    -1.2535 C.3     
   5 C5            -0.8586     2.8684    -0.4197 C.2     
   6 O6            -0.3040     2.9166     0.6578 O.2     
   7 N7            -1.5475     3.9351    -0.8714 N.am    
   8 C8            -2.3430     3.9822    -2.1130 C.3     
   9 C9            -3.3837     5.1118    -1.8772 C.3     
  10 C10           -2.5552     6.1202    -1.0606 C.3     
  11 C11           -1.8917     7.2360    -1.8608 C.3     
  12 C12           -3.1434     8.0790    -1.5532 C.3     
  13 C13           -2.8320     9.5370    -1.2095 C.3     
  14 B14           -2.7639    10.3830    -2.5303 Du      
  15 O15           -3.1214    11.7572    -2.5125 O.3     
  16 O16           -2.3449     9.7740    -3.7427 O.3     
  17 C17           -3.3527     7.1857    -0.3161 C.3     
  18 C18           -1.6260     5.2495    -0.2104 C.3     
  19 C19            0.0850     0.5751    -0.5359 C.3     
  20 C20            1.5234     1.0029    -0.5422 C.2     
  21 C21            2.0078     1.9069    -1.3320 C.2     
  22 C22            1.1960     2.6634    -2.3494 C.3     
  23 C23           -0.1264     1.9369    -2.6048 C.3     
  24 H24           -1.7046     4.2231    -2.9630 H       
  25 H25           -2.8483     3.0302    -2.2755 H       
  26 H26           -4.2364     4.7498    -1.3028 H       
  27 H27           -3.7078     5.5466    -2.8227 H       
  28 H28           -0.9809     7.6214    -1.4025 H       
  29 H29           -1.7699     7.0032    -2.9187 H       
  30 H30           -3.9304     7.9798    -2.3007 H       
  31 H31           -3.6158     9.9336    -0.5640 H       
  32 H32           -1.8737     9.5919    -0.6931 H       
  33 H33           -3.0477    12.1939    -3.3721 H       
  34 H34           -2.3351    10.3738    -4.5012 H       
  35 H35           -4.3939     6.9129    -0.1442 H       
  36 H36           -2.8567     7.5568     0.5808 H       
  37 H37           -2.0356     5.1377     0.7935 H       
  38 H38           -0.6351     5.7010    -0.1605 H       
  39 H39           -0.2564     0.4710     0.4939 H       
  40 H40           -0.0087    -0.3845    -1.0443 H       
  41 H41            2.1963     0.5271     0.1558 H       
  42 H42            3.0612     2.1330    -1.2572 H       
  43 H43            1.7544     2.7361    -3.2827 H       
  44 H44            0.9908     3.6661    -1.9745 H       
  45 H45            0.0630     1.0119    -3.1494 H       
  46 H46           -0.7891     2.5764    -3.1880 H       
@<TRIPOS>BOND
   1    1    2 ar
   2    2    3 ar
   3    2    4 1
   4    4   23 1
   5    4    5 1
   6    4   19 1
   7    5    6 2
   8    5    7 am
   9    7   18 1
  10    7    8 1
  11    8    9 1
  12    8   24 1
  13    8   25 1
  14    9   10 1
  15    9   26 1
  16    9   27 1
  17   10   17 1
  18   10   11 1
  19   10   18 1
  20   11   12 1
  21   11   28 1
  22   11   29 1
  23   12   13 1
  24   12   17 1
  25   12   30 1
  26   13   14 1
  27   13   31 1
  28   13   32 1
  29   14   15 1
  30   14   16 1
  31   15   33 1
  32   16   34 1
  33   17   35 1
  34   17   36 1
  35   18   37 1
  36   18   38 1
  37   19   20 1
  38   19   39 1
  39   19   40 1
  40   20   21 2
  41   20   41 1
  42   21   22 1
  43   21   42 1
  44   22   23 1
  45   22   43 1
  46   22   44 1
  47   23   45 1
  48   23   46 1