@<TRIPOS>MOLECULE
BindingDB_5550
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.8833   45.0594   51.3800  C     
2    C         7.3515   43.4387   49.6704  C     
3    N         8.6383   43.8843   49.5754  N     
4    N         6.5054   44.0290   50.5711  N     
5    C         8.2124   45.5020   51.2861  C     
6    C         9.0664   44.8962   50.3702  C     
7    C        10.1442   46.4356   51.4408  C     
8    N         8.8953   46.4550   51.9414  N     
9    N        10.2584   45.4919   50.4911  N     
10   O         6.0699   45.5931   52.3399  O     
11   N         6.9885   42.4348   48.8386  N     
12   C         4.7753   46.0681   51.9098  C     
13   C         4.1350   46.9372   53.0360  C     
14   C         1.6159   45.7012   54.1991  C     
15   C         1.5988   46.3871   52.8109  C     
16   C         2.7116   47.4618   52.6653  C     
17   C         4.1049   46.2441   54.4378  C     
18   C         3.0194   45.1421   54.5501  C     
19   C         5.8012   41.7601   48.7662  C     
20   C         3.8142   40.6995   49.7333  C     
21   C         3.4273   40.2495   48.4602  C     
22   C         4.2289   40.5232   47.3325  C     
23   C         5.4150   41.2717   47.4957  C     
24   C         4.9974   41.4440   49.8863  C     
25   N         2.8554   41.0647   44.8773  N     
26   S         3.7358   39.9359   45.7624  S     
27   O         5.0326   39.6078   44.9014  O     
28   O         2.9192   38.5726   45.8536  O     
29   H        10.9048   47.0410   51.7455  H     
30   H        11.0651   45.2757   49.9939  H     
31   H         7.6562   42.1696   48.1854  H     
32   H         4.8934   46.6879   51.0091  H     
33   H         4.1204   45.2248   51.6587  H     
34   H         4.7790   47.8183   53.1395  H     
35   H         1.3145   46.4245   54.9628  H     
36   H         0.8907   44.8829   54.2092  H     
37   H         1.7191   45.6303   52.0296  H     
38   H         0.6258   46.8591   52.6671  H     
39   H         2.4663   48.2976   53.3273  H     
40   H         2.7056   47.8507   51.6433  H     
41   H         5.0826   45.8146   54.6738  H     
42   H         3.9024   47.0034   55.2000  H     
43   H         3.0080   44.7528   55.5723  H     
44   H         3.2639   44.3151   53.8783  H     
45   H         3.2432   40.4697   50.5516  H     
46   H         2.5603   39.7098   48.3674  H     
47   H         6.0004   41.4800   46.6813  H     
48   H         5.2861   41.7249   50.8238  H     
49   H         3.2403   41.4781   44.0839  H     
50   H         1.9922   41.3675   45.2038  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   10 1
     4    2    3 1
     5    2    4 2
     6    2   11 1
     7    3    6 2
     8    5    6 1
     9    5    8 1
    10    6    9 1
    11    7    8 2
    12    7    9 1
    13   10   12 1
    14   11   19 1
    15   12   13 1
    16   13   16 1
    17   13   17 1
    18   14   15 1
    19   14   18 1
    20   15   16 1
    21   17   18 1
    22   19   23 1
    23   19   24 2
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   22   23 2
    28   22   26 1
    29   25   26 am
    30   26   27 2
    31   26   28 2
    32    7   29 1
    33    9   30 1
    34   11   31 1
    35   12   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   15   37 1
    41   15   38 1
    42   16   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   18   43 1
    47   18   44 1
    48   20   45 1
    49   21   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7791
  Crash		| -0.6053
  Polar		| 4.5147
  FragIndex	| 1
  FragRMSD	| 0.506