@<TRIPOS>MOLECULE
HT2LIG000338
54   57    1
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          3.5017    4.6015   -1.5706 C.3       1 UNK         0.0000 
      2 C2          3.8818    4.2563   -0.1229 C.3       1 UNK         0.0000 
      3 N3          3.7329    2.8199    0.1227 N.3       1 UNK         0.0000 
      4 C4          4.5820    2.4084    1.2432 C.3       1 UNK         0.0000 
      5 C5          6.0216    2.1712    0.7643 C.3       1 UNK         0.0000 
      6 C6          2.3310    2.4943    0.3943 C.3       1 UNK         0.0000 
      7 C7          2.0451    1.0169    0.0739 C.3       1 UNK         0.0000 
      8 C8          0.5512    0.6894    0.1910 C.3       1 UNK         0.0000 
      9 N9          0.1133   -0.7010   -0.0326 N.pl3     1 UNK         0.0000 
     10 C10        -1.2286   -1.1241    0.0975 C.ar      1 UNK         0.0000 
     11 C11        -2.3717   -0.2665    0.4531 C.2       1 UNK         0.0000 
     12 O12        -2.2316    0.9384    0.6741 O.2       1 UNK         0.0000 
     13 C13        -3.7292   -0.9058    0.5340 C.ar      1 UNK         0.0000 
     14 C14        -4.8215   -0.0662    0.8710 C.ar      1 UNK         0.0000 
     15 C15        -6.1312   -0.5709    0.9671 C.ar      1 UNK         0.0000 
     16 C16        -6.3791   -1.9305    0.7198 C.ar      1 UNK         0.0000 
     17 O17        -7.6528   -2.4198    0.8129 O.3       1 UNK         0.0000 
     18 C18        -8.3275   -2.4515   -0.4336 C.3       1 UNK         0.0000 
     19 C19        -5.3089   -2.7828    0.3929 C.ar      1 UNK         0.0000 
     20 C20        -3.9918   -2.2881    0.2958 C.ar      1 UNK         0.0000 
     21 S21        -2.7374   -3.4653   -0.1293 S.3       1 UNK         0.0000 
     22 C22        -1.3216   -2.4550   -0.1562 C.ar      1 UNK         0.0000 
     23 C23        -0.0176   -2.9266   -0.4740 C.ar      1 UNK         0.0000 
     24 C24         0.4968   -4.1981   -0.8201 C.ar      1 UNK         0.0000 
     25 C25         1.8622   -4.3832   -1.1015 C.ar      1 UNK         0.0000 
     26 C26         2.7413   -3.2901   -1.0416 C.ar      1 UNK         0.0000 
     27 C27         2.2570   -2.0151   -0.6961 C.ar      1 UNK         0.0000 
     28 C28         0.8848   -1.8192   -0.4069 C.ar      1 UNK         0.0000 
     29 H29         3.6761    5.6585   -1.7716 H         1 UNK         0.0000 
     30 H30         2.4543    4.3996   -1.7907 H         1 UNK         0.0000 
     31 H31         4.1055    4.0299   -2.2762 H         1 UNK         0.0000 
     32 H32         3.2922    4.8354    0.5904 H         1 UNK         0.0000 
     33 H33         4.9179    4.5614    0.0233 H         1 UNK         0.0000 
     34 H34         4.2243    1.4737    1.6742 H         1 UNK         0.0000 
     35 H35         4.5475    3.1445    2.0485 H         1 UNK         0.0000 
     36 H36         6.6446    1.8084    1.5817 H         1 UNK         0.0000 
     37 H37         6.0479    1.4201   -0.0259 H         1 UNK         0.0000 
     38 H38         6.4893    3.0754    0.3769 H         1 UNK         0.0000 
     39 H39         1.6761    3.0988   -0.2330 H         1 UNK         0.0000 
     40 H40         2.0680    2.7357    1.4261 H         1 UNK         0.0000 
     41 H41         2.3802    0.8228   -0.9454 H         1 UNK         0.0000 
     42 H42         2.6084    0.3778    0.7519 H         1 UNK         0.0000 
     43 H43         0.2333    0.9767    1.1944 H         1 UNK         0.0000 
     44 H44         0.0094    1.3252   -0.5112 H         1 UNK         0.0000 
     45 H45        -4.6649    0.9863    1.0627 H         1 UNK         0.0000 
     46 H46        -6.9482    0.0859    1.2285 H         1 UNK         0.0000 
     47 H47        -7.8034   -3.0769   -1.1576 H         1 UNK         0.0000 
     48 H48        -9.3273   -2.8614   -0.2955 H         1 UNK         0.0000 
     49 H49        -8.4298   -1.4480   -0.8493 H         1 UNK         0.0000 
     50 H50        -5.5023   -3.8306    0.2162 H         1 UNK         0.0000 
     51 H51        -0.1821   -5.0365   -0.8694 H         1 UNK         0.0000 
     52 H52         2.2343   -5.3637   -1.3656 H         1 UNK         0.0000 
     53 H53         3.7913   -3.4287   -1.2618 H         1 UNK         0.0000 
     54 H54         2.9732   -1.2147   -0.6696 H         1 UNK         0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1   29 1    
     3    1   30 1    
     4    1   31 1    
     5    2    3 1    
     6    2   32 1    
     7    2   33 1    
     8    3    4 1    
     9    3    6 1    
    10    4    5 1    
    11    4   34 1    
    12    4   35 1    
    13    5   36 1    
    14    5   37 1    
    15    5   38 1    
    16    6    7 1    
    17    6   39 1    
    18    6   40 1    
    19    7    8 1    
    20    7   41 1    
    21    7   42 1    
    22    8    9 1    
    23    8   43 1    
    24    8   44 1    
    25    9   28 ar   
    26    9   10 ar   
    27   10   22 ar   
    28   10   11 1    
    29   11   12 2    
    30   11   13 1    
    31   13   20 ar   
    32   13   14 ar   
    33   14   15 ar   
    34   14   45 1    
    35   15   16 ar   
    36   15   46 1    
    37   16   17 1    
    38   16   19 ar   
    39   17   18 1    
    40   18   47 1    
    41   18   48 1    
    42   18   49 1    
    43   19   20 ar   
    44   19   50 1    
    45   20   21 1    
    46   21   22 1    
    47   22   23 ar   
    48   23   28 ar   
    49   23   24 ar   
    50   24   25 ar   
    51   24   51 1    
    52   25   26 ar   
    53   25   52 1    
    54   26   27 ar   
    55   26   53 1    
    56   27   28 ar   
    57   27   54 1    
@<TRIPOS>SUBSTRUCTURE
     1 UNK         1 GROUP             0       ****    0 ROOT