@<TRIPOS>MOLECULE
BindingDB_5548
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.9248   45.0739   51.1244  C     
2    C         7.5626   43.5553   49.3887  C     
3    N         8.8514   44.0025   49.4463  N     
4    N         6.6165   44.0861   50.2248  N     
5    C         8.2503   45.5389   51.1783  C     
6    C         9.1950   44.9775   50.3231  C     
7    C        10.1468   46.4712   51.5476  C     
8    N         8.8575   46.4605   51.9366  N     
9    N        10.3629   45.5762   50.5700  N     
10   O         6.0406   45.5829   52.0352  O     
11   N         7.3118   42.6019   48.4627  N     
12   C         4.8026   46.1369   51.5411  C     
13   C         3.6113   45.1299   51.5657  C     
14   C         1.5735   45.7629   53.7348  C     
15   C         2.9532   45.1494   54.0810  C     
16   C         3.5014   44.3127   52.8954  C     
17   C         2.2434   45.8223   51.2422  C     
18   C         1.6353   46.6097   52.4403  C     
19   C         6.1570   41.9437   48.1451  C     
20   C         3.9404   40.9695   48.5901  C     
21   C         3.9274   40.3616   47.3032  C     
22   C         5.0100   40.6190   46.4286  C     
23   C         6.1144   41.3709   46.8525  C     
24   C         5.0483   41.7401   49.0068  C     
25   C         3.4550   38.0456   45.9153  C     
26   S         2.5731   39.4043   46.7227  S     
27   O         2.3360   38.5480   48.0521  O     
28   H        10.8607   47.0766   51.9461  H     
29   H        11.2121   45.3954   50.1368  H     
30   H         8.0734   42.3332   47.9176  H     
31   H         4.5736   46.9750   52.1999  H     
32   H         4.9171   46.5590   50.5336  H     
33   H         3.8041   44.4129   50.7611  H     
34   H         0.8456   44.9564   53.6052  H     
35   H         1.2340   46.3887   54.5600  H     
36   H         3.6582   45.9487   54.3320  H     
37   H         2.8536   44.5075   54.9584  H     
38   H         2.8234   43.4709   52.7280  H     
39   H         4.4697   43.8909   53.1663  H     
40   H         2.3646   46.5021   50.3904  H     
41   H         1.5319   45.0547   50.9338  H     
42   H         0.6217   46.9188   52.1783  H     
43   H         2.2193   47.5124   52.6246  H     
44   H         3.1426   40.8605   49.2369  H     
45   H         5.0039   40.2444   45.4733  H     
46   H         6.8903   41.4949   46.1979  H     
47   H         5.0414   42.1364   49.9498  H     
48   H         3.8915   38.3886   44.9773  H     
49   H         2.7413   37.2496   45.6966  H     
50   H         4.2461   37.6625   46.5607  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   21   26 1
    28   22   23 2
    29   25   26 1
    30   26   27 2
    31    7   28 1
    32    9   29 1
    33   11   30 1
    34   12   31 1
    35   12   32 1
    36   13   33 1
    37   14   34 1
    38   14   35 1
    39   15   36 1
    40   15   37 1
    41   16   38 1
    42   16   39 1
    43   17   40 1
    44   17   41 1
    45   18   42 1
    46   18   43 1
    47   20   44 1
    48   22   45 1
    49   23   46 1
    50   24   47 1
    51   25   48 1
    52   25   49 1
    53   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9252
  Crash		| -1.8113
  Polar		| 2.8895
  FragIndex	| 1
  FragRMSD	| 0.522