@<TRIPOS>MOLECULE
BindingDB_13811
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.9699   12.0927    1.5083  C     
2    C        46.2192   11.9578    2.1675  C     
3    C        46.7416   13.0117    2.9439  C     
4    C        46.0490   14.2460    3.0735  C     
5    C        44.7919   14.3677    2.4341  C     
6    C        44.2823   13.3191    1.6355  C     
7    C        46.5705   15.2928    3.8219  C     
8    C        48.1153   16.7508    4.5224  C     
9    C        47.7994   15.8030    3.6391  C     
10   O        44.5350   16.7715    4.8167  O     
11   S        45.8627   15.9908    5.1968  S     
12   O        45.7619   14.8597    6.3018  O     
13   N        47.1861   16.9871    5.4134  N     
14   O        49.1596   17.3814    4.5167  O     
15   C        44.3859   10.9602    0.7423  C     
16   C        44.2131   11.2091   -0.7885  C     
17   C        45.4896   11.2194   -1.4919  C     
18   O        45.8732   12.2453   -2.0413  O     
19   N        46.2670   10.1586   -1.5604  N     
20   N        43.3887   10.1694   -1.3523  N     
21   C        42.5415   10.2818   -2.3847  C     
22   O        42.3550   11.3750   -2.9067  O     
23   C        41.7285    9.1560   -2.8822  C     
24   C        42.3554    7.7245   -2.7094  C     
25   C        43.7897    7.4585   -3.0479  C     
26   C        46.4228    6.7201   -3.8642  C     
27   C        45.5315    5.7580   -3.3840  C     
28   C        44.2366    6.1105   -2.9814  C     
29   C        44.7156    8.4341   -3.4953  C     
30   C        46.0218    8.0766   -3.8949  C     
31   N        41.3505    9.3915   -4.2582  N     
32   C        40.2738    9.0833   -6.3634  C     
33   C        40.3968    8.7773   -4.9487  C     
34   O        39.6588    7.9263   -4.4516  O     
35   H        46.7467   11.0876    2.1222  H     
36   H        47.6380   12.8796    3.4305  H     
37   H        44.2546   15.2397    2.4945  H     
38   H        43.3820   13.4481    1.1671  H     
39   H        48.4187   15.5216    2.9161  H     
40   H        47.2484   17.6973    6.0786  H     
41   H        44.9770   10.0454    0.8839  H     
42   H        43.4102   10.7525    1.1764  H     
43   H        43.7163   12.1808   -0.9063  H     
44   H        47.1017   10.2159   -2.0454  H     
45   H        45.9900    9.3178   -1.1627  H     
46   H        43.4828    9.2889   -0.9666  H     
47   H        40.8031    9.1833   -2.2828  H     
48   H        42.1733    7.4019   -1.6758  H     
49   H        41.7541    7.0563   -3.3353  H     
50   H        47.3508    6.4605   -4.1854  H     
51   H        45.8245    4.7667   -3.3520  H     
52   H        43.6039    5.3781   -2.6438  H     
53   H        44.4629    9.4219   -3.5452  H     
54   H        46.6645    8.7866   -4.2320  H     
55   H        41.8586   10.0721   -4.7378  H     
56   H        39.8121   10.0684   -6.4692  H     
57   H        39.6545    8.3381   -6.8666  H     
58   H        41.2665    9.0833   -6.8289  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   15 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 2
    10    7   11 1
    11    8    9 1
    12    8   13 1
    13    8   14 2
    14   10   11 2
    15   11   12 2
    16   11   13 1
    17   16   15 1
    18   16   17 1
    19   16   20 1
    20   17   18 2
    21   17   19 am
    22   20   21 am
    23   21   22 2
    24   21   23 1
    25   23   24 1
    26   23   31 1
    27   24   25 1
    28   25   28 1
    29   25   29 2
    30   26   27 1
    31   26   30 2
    32   27   28 2
    33   29   30 1
    34   31   33 am
    35   32   33 1
    36   33   34 2
    37    2   35 1
    38    3   36 1
    39    5   37 1
    40    6   38 1
    41    9   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   19   44 1
    47   19   45 1
    48   20   46 1
    49   23   47 1
    50   24   48 1
    51   24   49 1
    52   26   50 1
    53   27   51 1
    54   28   52 1
    55   29   53 1
    56   30   54 1
    57   31   55 1
    58   32   56 1
    59   32   57 1
    60   32   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1308
  Crash		| -2.4820
  Polar		| 5.9790
  FragIndex	| 1
  FragRMSD	| 0.596