@<TRIPOS>MOLECULE
SMCC
   36    37     1     0     0
SMALL
bcc


@<TRIPOS>ATOM
      1 C1          0.4860    0.4530   -0.4560 c3        1 UNK     -0.129800
      2 C2          1.5810   -0.9210   -0.6790 c3        1 UNK     -0.059700
      3 C3          2.8860   -0.6490    0.0940 c3        1 UNK     -0.080500
      4 C4          3.5680    0.6710   -0.3290 c3        1 UNK     -0.081300
      5 C5          2.7080    1.9020    0.0300 c3        1 UNK     -0.079100
      6 C6          1.3790    1.9510   -0.7480 c3        1 UNK     -0.069600
      7 C7          4.8910    0.7760    0.4540 c3        1 UNK      0.101100
      8 N1          5.6100    2.0670    0.1370 n         1 UNK     -0.502600
      9 C8          5.3030    3.4010    0.7050 c         1 UNK      0.704400
     10 C9          6.4510    4.4020    0.4210 c3        1 UNK     -0.148500
     11 C10         7.2990    3.7000   -0.7050 c3        1 UNK     -0.073500
     12 C11         6.8810    2.2100   -0.6130 c         1 UNK      0.701400
     13 O1          4.0640    3.7280    1.5030 o         1 UNK     -0.577500
     14 O2          7.7150    1.0540   -1.1100 o         1 UNK     -0.583200
     15 S1          9.0680    4.0480   -0.5380 sh        1 UNK     -0.324000
     16 H2          0.0980    0.3600   -1.7730 hc        1 UNK      0.062700
     17 H3          1.0940   -1.8790   -0.2970 hc        1 UNK      0.063000
     18 H4          1.8180   -1.0300   -1.7890 hc        1 UNK      0.039400
     19 H5          3.6030   -1.5150   -0.0960 hc        1 UNK      0.046800
     20 H6          2.6560   -0.5940    1.2090 hc        1 UNK      0.073000
     21 H7          3.7880    0.6630   -1.4470 hc        1 UNK      0.054600
     22 H8          3.2960    2.8470   -0.2170 hc        1 UNK      0.049900
     23 H9          2.4920    1.8790    1.1490 hc        1 UNK      0.057800
     24 H10         1.5980    2.0360   -1.8630 hc        1 UNK      0.045800
     25 H11         0.7620    2.8480   -0.4090 hc        1 UNK      0.038000
     26 H12         5.5620   -0.1080    0.1920 h1        1 UNK      0.073700
     27 H13         4.6590    0.7530    1.5700 h1        1 UNK      0.074900
     28 H14         7.0730    4.4280    1.3760 hc        1 UNK      0.109900
     29 H15         6.1280    5.4570    0.1350 hc        1 UNK      0.096100
     30 H16         6.9210    4.0610   -1.7170 h1        1 UNK      0.107300
     31 H17         9.2840    5.4380   -0.6330 hs        1 UNK      0.224700
     32 N2         -2.0690    1.7090   -0.1700 n         1 UNK     -0.677900
     33 C12        -1.2650    0.4300   -0.1260 c         1 UNK      0.659800
     34 O3         -1.9450   -0.8750    0.2060 o         1 UNK     -0.615200
     35 H18        -3.1610    1.6850    0.0330 hn        1 UNK      0.314900
     36 H19        -1.5690    2.6720   -0.4050 hn        1 UNK      0.303400
@<TRIPOS>BOND
     1    1    6 1   
     2    1    2 1   
     3    1   16 1   
     4    1   33 1   
     5    2    3 1   
     6    2   17 1   
     7    2   18 1   
     8    3    4 1   
     9    3   19 1   
    10    3   20 1   
    11    4    5 1   
    12    4    7 1   
    13    4   21 1   
    14    5    6 1   
    15    5   22 1   
    16    5   23 1   
    17    6   24 1   
    18    6   25 1   
    19    7    8 1   
    20    7   26 1   
    21    7   27 1   
    22    8    9 1   
    23    8   12 1   
    24    9   10 1   
    25    9   13 2   
    26   10   11 1   
    27   10   28 1   
    28   10   29 1   
    29   11   12 1   
    30   11   15 1   
    31   11   30 1   
    32   12   14 2   
    33   15   31 1   
    34   32   33 1   
    35   32   35 1   
    36   32   36 1   
    37   33   34 2   
@<TRIPOS>SUBSTRUCTURE
     1 UNK         1 TEMP              0 ****  ****    0 ROOT