@<TRIPOS>MOLECULE
HT2LIG000476
63   67    1
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          5.2050   -2.3178   -0.8316 C.3       1 UNK         0.0000 
      2 N2          4.6740   -1.0005   -0.5194 N.pl3     1 UNK         0.0000 
      3 C3          5.4248    0.1639   -0.5763 C.ar      1 UNK         0.0000 
      4 C4          4.6011    1.1916   -0.2257 C.ar      1 UNK         0.0000 
      5 N5          5.0086    2.5461   -0.2001 N.am      1 UNK         0.0000 
      6 C6          4.2375    3.6447    0.1358 C.2       1 UNK         0.0000 
      7 O7          3.1008    3.6363    0.6064 O.2       1 UNK         0.0000 
      8 O8          4.9593    4.7540   -0.1496 O.3       1 UNK         0.0000 
      9 C9          4.4745    6.0954    0.0010 C.3       1 UNK         0.0000 
     10 C10         5.6252    6.9693   -0.5273 C.3       1 UNK         0.0000 
     11 C11         4.2251    6.4398    1.4843 C.3       1 UNK         0.0000 
     12 C12         3.2224    6.3562   -0.8653 C.3       1 UNK         0.0000 
     13 C13         3.3106    0.6776    0.0716 C.ar      1 UNK         0.0000 
     14 C14         3.3659   -0.6752   -0.1359 C.ar      1 UNK         0.0000 
     15 C15         2.2901   -1.6865    0.0158 C.2       1 UNK         0.0000 
     16 O16         2.5147   -2.8946    0.0735 O.2       1 UNK         0.0000 
     17 N17         1.0459   -1.1972    0.0208 N.am      1 UNK         0.0000 
     18 C18        -0.1434   -2.0374    0.0593 C.3       1 UNK         0.0000 
     19 C19        -1.4328   -1.2125    0.1741 C.3       1 UNK         0.0000 
     20 N20        -2.6815   -1.9742    0.1530 N.pl3     1 UNK         0.0000 
     21 N21        -3.8510   -1.2550    0.2190 N.2       1 UNK         0.0000 
     22 C22        -4.7200   -2.2273    0.1722 C.ar      1 UNK         0.0000 
     23 C23        -6.1822   -2.0736    0.2079 C.ar      1 UNK         0.0000 
     24 C24        -6.7813   -0.7986    0.3068 C.ar      1 UNK         0.0000 
     25 C25        -8.1828   -0.6715    0.3409 C.ar      1 UNK         0.0000 
     26 C26        -8.9969   -1.8173    0.2759 C.ar      1 UNK         0.0000 
     27 C27        -8.4127   -3.0947    0.1772 C.ar      1 UNK         0.0000 
     28 C28        -7.0073   -3.2456    0.1424 C.ar      1 UNK         0.0000 
     29 C29        -6.4254   -4.6440    0.0379 C.2       1 UNK         0.0000 
     30 O30        -7.1271   -5.6548   -0.0224 O.2       1 UNK         0.0000 
     31 C31        -4.9408   -4.7304    0.0122 C.ar      1 UNK         0.0000 
     32 C32        -4.1462   -5.8933   -0.0751 C.ar      1 UNK         0.0000 
     33 C33        -2.7389   -5.7823   -0.0853 C.ar      1 UNK         0.0000 
     34 C34        -2.1253   -4.5101   -0.0106 C.ar      1 UNK         0.0000 
     35 C35        -2.8939   -3.3531    0.0722 C.ar      1 UNK         0.0000 
     36 C36        -4.2589   -3.5194    0.0813 C.ar      1 UNK         0.0000 
     37 H37         6.2370   -2.2415   -1.1740 H         1 UNK         0.0000 
     38 H38         5.1776   -2.9475    0.0585 H         1 UNK         0.0000 
     39 H39         4.6101   -2.7814   -1.6192 H         1 UNK         0.0000 
     40 H40         6.4668    0.1440   -0.8637 H         1 UNK         0.0000 
     41 H41         5.9343    2.7718   -0.5236 H         1 UNK         0.0000 
     42 H42         5.3776    8.0299   -0.4695 H         1 UNK         0.0000 
     43 H43         6.5400    6.8131    0.0459 H         1 UNK         0.0000 
     44 H44         5.8495    6.7410   -1.5702 H         1 UNK         0.0000 
     45 H45         3.4050    5.8595    1.9079 H         1 UNK         0.0000 
     46 H46         5.1100    6.2475    2.0918 H         1 UNK         0.0000 
     47 H47         3.9654    7.4917    1.6050 H         1 UNK         0.0000 
     48 H48         2.3535    5.8012   -0.5107 H         1 UNK         0.0000 
     49 H49         2.9476    7.4112   -0.8538 H         1 UNK         0.0000 
     50 H50         3.3928    6.0705   -1.9039 H         1 UNK         0.0000 
     51 H51         2.4380    1.2306    0.3881 H         1 UNK         0.0000 
     52 H52         0.9456   -0.1962   -0.0490 H         1 UNK         0.0000 
     53 H53        -0.0582   -2.7174    0.9090 H         1 UNK         0.0000 
     54 H54        -0.1579   -2.6310   -0.8561 H         1 UNK         0.0000 
     55 H55        -1.4159   -0.6329    1.0982 H         1 UNK         0.0000 
     56 H56        -1.4780   -0.4925   -0.6443 H         1 UNK         0.0000 
     57 H57        -6.1628    0.0864    0.3575 H         1 UNK         0.0000 
     58 H58        -8.6334    0.3077    0.4171 H         1 UNK         0.0000 
     59 H59       -10.0725   -1.7175    0.3020 H         1 UNK         0.0000 
     60 H60        -9.0519   -3.9659    0.1283 H         1 UNK         0.0000 
     61 H61        -4.6205   -6.8638   -0.1328 H         1 UNK         0.0000 
     62 H62        -2.1293   -6.6734   -0.1502 H         1 UNK         0.0000 
     63 H63        -1.0488   -4.4746   -0.0192 H         1 UNK         0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1   37 1    
     3    1   38 1    
     4    1   39 1    
     5    2   14 ar   
     6    2    3 ar   
     7    3    4 ar   
     8    3   40 1    
     9    4    5 1    
    10    4   13 ar   
    11    5    6 am   BACKBONE|DICT|INTERRES
    12    5   41 1    
    13    6    7 2    
    14    6    8 1    
    15    8    9 1    
    16    9   10 1    
    17    9   11 1    
    18    9   12 1    
    19   10   42 1    
    20   10   43 1    
    21   10   44 1    
    22   11   45 1    
    23   11   46 1    
    24   11   47 1    
    25   12   48 1    
    26   12   49 1    
    27   12   50 1    
    28   13   14 ar   
    29   13   51 1    
    30   14   15 1    
    31   15   16 2    
    32   15   17 am   BACKBONE|DICT|INTERRES
    33   17   18 1    
    34   17   52 1    
    35   18   19 1    
    36   18   53 1    
    37   18   54 1    
    38   19   20 1    
    39   19   55 1    
    40   19   56 1    
    41   20   35 ar   
    42   20   21 ar   
    43   21   22 ar   
    44   22   36 ar   
    45   22   23 1    
    46   23   28 ar   
    47   23   24 ar   
    48   24   25 ar   
    49   24   57 1    
    50   25   26 ar   
    51   25   58 1    
    52   26   27 ar   
    53   26   59 1    
    54   27   28 ar   
    55   27   60 1    
    56   28   29 1    
    57   29   30 2    
    58   29   31 1    
    59   31   36 ar   
    60   31   32 ar   
    61   32   33 ar   
    62   32   61 1    
    63   33   34 ar   
    64   33   62 1    
    65   34   35 ar   
    66   34   63 1    
    67   35   36 ar   
@<TRIPOS>SUBSTRUCTURE
     1 UNK         1 GROUP             0       ****    0 ROOT