@<TRIPOS>MOLECULE
HT2LIG001053
47   50    1
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          3.0998    6.1886   -0.7310 C.3       1 UNK         0.0000 
      2 N2          1.8591    5.4644   -0.4774 N.3       1 UNK         0.0000 
      3 C3          1.1857    6.0868    0.6598 C.3       1 UNK         0.0000 
      4 C4          2.1698    4.0575   -0.2282 C.3       1 UNK         0.0000 
      5 C5          0.8956    3.1773   -0.2620 C.3       1 UNK         0.0000 
      6 N6          1.0147    1.6920   -0.1397 N.am      1 UNK         0.0000 
      7 C7          2.1906    1.0386    0.1028 C.2       1 UNK         0.0000 
      8 O8          3.2772    1.6014    0.2433 O.2       1 UNK         0.0000 
      9 C9          2.1805   -0.4671    0.2191 C.ar      1 UNK         0.0000 
     10 C10         3.3770   -1.1926    0.4348 C.ar      1 UNK         0.0000 
     11 C11         3.3806   -2.5900    0.5721 C.ar      1 UNK         0.0000 
     12 C12         2.1713   -3.2959    0.5020 C.ar      1 UNK         0.0000 
     13 C13         0.9558   -2.6188    0.2854 C.ar      1 UNK         0.0000 
     14 C14        -0.2826   -3.2842    0.2202 C.ar      1 UNK         0.0000 
     15 C15        -1.4882   -2.5908   -0.0015 C.ar      1 UNK         0.0000 
     16 C16        -1.4163   -1.1921   -0.1677 C.ar      1 UNK         0.0000 
     17 C17        -0.2005   -0.4713   -0.0956 C.ar      1 UNK         0.0000 
     18 C18        -0.1717    1.0276   -0.2580 C.2       1 UNK         0.0000 
     19 O19        -1.2421    1.6044   -0.4729 O.2       1 UNK         0.0000 
     20 C20         0.9797   -1.2065    0.1373 C.ar      1 UNK         0.0000 
     21 C21        -2.7835   -3.3057   -0.0430 C.ar      1 UNK         0.0000 
     22 C22        -3.9693   -2.6913    0.4249 C.ar      1 UNK         0.0000 
     23 C23        -5.2011   -3.3741    0.4018 C.ar      1 UNK         0.0000 
     24 C24        -5.2690   -4.6920   -0.0840 C.ar      1 UNK         0.0000 
     25 C25        -4.1007   -5.3212   -0.5519 C.ar      1 UNK         0.0000 
     26 O26        -4.1465   -6.6019   -1.0192 O.3       1 UNK         0.0000 
     27 C27        -2.8744   -4.6294   -0.5363 C.ar      1 UNK         0.0000 
     28 H28         3.7790    6.1357    0.1221 H         1 UNK         0.0000 
     29 H29         2.8976    7.2403   -0.9398 H         1 UNK         0.0000 
     30 H30         3.6163    5.7797   -1.6006 H         1 UNK         0.0000 
     31 H31         0.2054    5.6455    0.8369 H         1 UNK         0.0000 
     32 H32         1.0201    7.1485    0.4707 H         1 UNK         0.0000 
     33 H33         1.7728    5.9950    1.5755 H         1 UNK         0.0000 
     34 H34         2.8484    3.7182   -1.0133 H         1 UNK         0.0000 
     35 H35         2.6978    3.9620    0.7230 H         1 UNK         0.0000 
     36 H36         0.2257    3.5060    0.5330 H         1 UNK         0.0000 
     37 H37         0.3846    3.4048   -1.2008 H         1 UNK         0.0000 
     38 H38         4.3179   -0.6639    0.5017 H         1 UNK         0.0000 
     39 H39         4.3091   -3.1178    0.7371 H         1 UNK         0.0000 
     40 H40         2.1785   -4.3704    0.6153 H         1 UNK         0.0000 
     41 H41        -0.3023   -4.3544    0.3604 H         1 UNK         0.0000 
     42 H42        -2.3266   -0.6417   -0.3590 H         1 UNK         0.0000 
     43 H43        -3.9419   -1.6866    0.8209 H         1 UNK         0.0000 
     44 H44        -6.0941   -2.8857    0.7638 H         1 UNK         0.0000 
     45 H45        -6.2179   -5.2070   -0.0910 H         1 UNK         0.0000 
     46 H46        -5.0046   -6.9942   -0.9752 H         1 UNK         0.0000 
     47 H47        -1.9957   -5.1315   -0.9128 H         1 UNK         0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1   28 1    
     3    1   29 1    
     4    1   30 1    
     5    2    3 1    
     6    2    4 1    
     7    3   31 1    
     8    3   32 1    
     9    3   33 1    
    10    4    5 1    
    11    4   34 1    
    12    4   35 1    
    13    5    6 1    
    14    5   36 1    
    15    5   37 1    
    16    6   18 am   BACKBONE|DICT|INTERRES
    17    6    7 am   BACKBONE|DICT|INTERRES
    18    7    8 2    
    19    7    9 1    
    20    9   20 ar   
    21    9   10 ar   
    22   10   11 ar   
    23   10   38 1    
    24   11   12 ar   
    25   11   39 1    
    26   12   13 ar   
    27   12   40 1    
    28   13   20 ar   
    29   13   14 ar   
    30   14   15 ar   
    31   14   41 1    
    32   15   16 ar   
    33   15   21 1    
    34   16   17 ar   
    35   16   42 1    
    36   17   18 1    
    37   17   20 ar   
    38   18   19 2    
    39   21   27 ar   
    40   21   22 ar   
    41   22   23 ar   
    42   22   43 1    
    43   23   24 ar   
    44   23   44 1    
    45   24   25 ar   
    46   24   45 1    
    47   25   26 1    
    48   25   27 ar   
    49   26   46 1    
    50   27   47 1    
@<TRIPOS>SUBSTRUCTURE
     1 UNK         1 GROUP             0       ****    0 ROOT