@<TRIPOS>MOLECULE
BindingDB_50181990
 47 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N         0.6314   11.9167    3.7676  N     
2    C         0.0626   11.6453    4.9773  C     
3    N         0.7463   10.8855    5.8759  N     
4    C         1.8533   11.4292    3.4175  C     
5    C         2.5446   10.6308    4.3452  C     
6    C         1.9699   10.3843    5.5881  C     
7    N         2.8007    9.5922    6.3014  N     
8    C         3.8593    9.3614    5.5123  C     
9    C         3.7270    9.9738    4.3331  C     
10   N        -1.1705   12.1345    5.2344  N     
11   C        -1.9573   11.8866    6.3296  C     
12   C        -1.9653   10.6546    7.0331  C     
13   C        -2.8153   10.4438    8.1386  C     
14   C        -3.7504   11.4430    8.4975  C     
15   C        -3.7502   12.6786    7.8080  C     
16   C        -2.8504   12.8967    6.7441  C     
17   O        -4.5643   13.7012    8.2167  O     
18   C        -5.7398   13.8731    7.4088  C     
19   O        -4.5919   11.2735    9.5682  O     
20   C        -5.6003   10.2608    9.4156  C     
21   O        -2.7794    9.2355    8.7851  O     
22   C        -2.2522    9.2852   10.1237  C     
23   C         2.6050    9.1008    7.5815  C     
24   C         1.8893    9.8384    8.5600  C     
25   C         1.7525    9.3368    9.8678  C     
26   N         2.2841    8.1327   10.1892  N     
27   C         2.9587    7.3774    9.2879  C     
28   C         3.1325    7.8434    7.9717  C     
29   H         2.2403   11.6235    2.4926  H     
30   H         4.6616    8.8297    5.7622  H     
31   H         4.3730    9.9466    3.5795  H     
32   H        -1.5340   12.7459    4.5701  H     
33   H        -1.3635    9.8837    6.7349  H     
34   H        -2.8468   13.8046    6.2705  H     
35   H        -5.4863   14.1642    6.3858  H     
36   H        -6.3348   14.6701    7.8542  H     
37   H        -6.3469   12.9658    7.3883  H     
38   H        -6.2588   10.4761    8.5740  H     
39   H        -6.2000   10.2497   10.3249  H     
40   H        -5.1596    9.2709    9.2871  H     
41   H        -1.2267    9.6590   10.1333  H     
42   H        -2.2525    8.2736   10.5343  H     
43   H        -2.8699    9.9082   10.7747  H     
44   H         1.4962   10.7574    8.3487  H     
45   H         1.2619    9.8777   10.5835  H     
46   H         3.3452    6.4744    9.5732  H     
47   H         3.6354    7.2553    7.3064  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   10 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5    9 1
     9    6    7 1
    10    7    8 1
    11    7   23 1
    12    8    9 2
    13   10   11 1
    14   11   12 1
    15   11   16 2
    16   12   13 2
    17   13   14 1
    18   13   21 1
    19   14   15 2
    20   14   19 1
    21   15   16 1
    22   15   17 1
    23   17   18 1
    24   19   20 1
    25   21   22 1
    26   23   24 2
    27   23   28 1
    28   24   25 1
    29   25   26 2
    30   26   27 1
    31   27   28 2
    32    4   29 1
    33    8   30 1
    34    9   31 1
    35   10   32 1
    36   12   33 1
    37   16   34 1
    38   18   35 1
    39   18   36 1
    40   18   37 1
    41   20   38 1
    42   20   39 1
    43   20   40 1
    44   22   41 1
    45   22   42 1
    46   22   43 1
    47   24   44 1
    48   25   45 1
    49   27   46 1
    50   28   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.2043
  Crash		| -0.9226
  Polar		| 2.0137
  FragIndex	| 1
  FragRMSD	| 0.224