@<TRIPOS>MOLECULE
*****
   11    11     1     0     0
SMALL
bcc


@<TRIPOS>ATOM
      1 C1         45.8770   48.8290   20.1320 cc        1 AMG     -0.262960
      2 N1         45.5330   48.9630   21.5560 no        1 AMG      0.658520
      3 C2         46.9250   49.4690   19.4800 cd        1 AMG     -0.068690
      4 S1         45.2100   48.0420   19.2020 ss        1 AMG      0.191400
      5 O1         45.5880   50.0520   22.0950 o         1 AMG     -0.347630
      6 O2         45.1950   47.9840   22.1940 o         1 AMG     -0.367790
      7 C3         46.9050   49.0750   18.1480 cd        1 AMG     -0.168420
      8 C4         45.8450   48.1940   17.9750 cc        1 AMG     -0.172210
      9 H1         47.6180   50.1400   19.9240 ha        1 AMG      0.184620
     10 H2         47.5820   49.3920   17.3950 ha        1 AMG      0.168390
     11 H3         45.5700   47.7200   17.0660 h4        1 AMG      0.184790
@<TRIPOS>BOND
     1    1    2 1   
     2    1    3 ar  
     3    1    4 ar  
     4    2    5 2   
     5    2    6 2   
     6    3    7 ar  
     7    3    9 1   
     8    4    8 ar  
     9    7    8 ar  
    10    7   10 1   
    11    8   11 1   
@<TRIPOS>SUBSTRUCTURE
     1 AMG         1 TEMP              0 ****  ****    0 ROOT