@<TRIPOS>MOLECULE
BindingDB_12112
 57 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.0710   -2.1173    9.7136  C     
2    C        18.3435   -1.0095    9.2572  C     
3    N        19.1373   -0.3538    8.3785  N     
4    C        20.2896   -1.0232    8.2020  C     
5    C        20.2791   -2.1429    9.0275  C     
6    C        21.3734   -0.7804    7.3469  C     
7    C        22.4398   -1.7092    7.3141  C     
8    C        21.3319   -3.0791    9.0027  C     
9    C        17.0427   -0.6108    9.5572  C     
10   C        16.0706   -1.2222   10.3201  C     
11   C        13.7579   -0.6433   10.8963  C     
12   C        14.9665   -0.3763   10.2398  C     
13   C        15.9554   -2.4304   11.0428  C     
14   C        14.7614   -2.7124   11.7385  C     
15   C        13.6680   -1.8139   11.6902  C     
16   N        16.5352    0.4732    9.0753  N     
17   N        15.3329    0.6399    9.4509  N     
18   C        12.5047   -2.1125   12.4159  C     
19   N        11.3895   -2.7040   11.9723  N     
20   N        10.6316   -2.8403   12.9866  N     
21   N        11.1673   -2.3956   13.9998  N     
22   N        12.3125   -1.9490   13.7239  N     
23   C        22.4222   -2.8811    8.1143  C     
24   C        23.5453   -3.8616    8.0289  C     
25   C        25.0509   -6.0596    5.2166  C     
26   C        22.6348   -5.9507    4.9071  C     
27   C        22.4496   -5.3434    6.3216  C     
28   C        24.9049   -5.3812    6.6056  C     
29   N        23.6619   -4.5499    6.7026  N     
30   N        23.8290   -6.7809    4.8784  N     
31   C        23.8173   -8.0999    4.6023  C     
32   C        22.6259   -8.8750    4.3044  C     
33   O        24.8618   -8.7378    4.5932  O     
34   H        18.7899   -2.8151   10.3961  H     
35   H        18.8852    0.4472    7.8918  H     
36   H        21.3828    0.0506    6.7446  H     
37   H        23.2151   -1.5369    6.6677  H     
38   H        21.2866   -3.9087    9.5987  H     
39   H        12.9744    0.0136   10.8337  H     
40   H        16.7126   -3.1065   11.0771  H     
41   H        14.6926   -3.5894   12.2683  H     
42   H        14.7590    1.3898    9.2146  H     
43   H        12.9171   -1.5074   14.3446  H     
44   H        24.4689   -3.3078    8.2317  H     
45   H        23.4417   -4.6152    8.8162  H     
46   H        25.2387   -5.2891    4.4575  H     
47   H        25.9412   -6.6954    5.2577  H     
48   H        21.7139   -6.4562    4.6219  H     
49   H        22.7629   -5.1288    4.2063  H     
50   H        21.5590   -4.7061    6.2914  H     
51   H        22.2638   -6.1495    7.0385  H     
52   H        24.9065   -6.1526    7.3807  H     
53   H        25.7780   -4.7469    6.7665  H     
54   H        23.7505   -3.8154    5.9941  H     
55   H        21.9319   -8.8096    5.1387  H     
56   H        22.8470   -9.9285    4.1419  H     
57   H        22.1547   -8.4935    3.4002  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    2    9 1
     5    3    4 1
     6    4    5 2
     7    4    6 1
     8    5    8 1
     9    6    7 2
    10    7   23 1
    11    8   23 2
    12    9   10 1
    13    9   16 2
    14   10   12 1
    15   10   13 2
    16   11   12 2
    17   11   15 1
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   18 1
    22   16   17 1
    23   18   19 2
    24   18   22 1
    25   19   20 1
    26   20   21 2
    27   21   22 1
    28   23   24 1
    29   24   29 1
    30   25   28 1
    31   25   30 1
    32   26   27 1
    33   26   30 1
    34   27   29 1
    35   28   29 1
    36   30   31 am
    37   31   32 1
    38   31   33 2
    39    1   34 1
    40    3   35 1
    41    6   36 1
    42    7   37 1
    43    8   38 1
    44   11   39 1
    45   13   40 1
    46   14   41 1
    47   17   42 1
    48   22   43 1
    49   24   44 1
    50   24   45 1
    51   25   46 1
    52   25   47 1
    53   26   48 1
    54   26   49 1
    55   27   50 1
    56   27   51 1
    57   28   52 1
    58   28   53 1
    59   29   54 1
    60   32   55 1
    61   32   56 1
    62   32   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7167
  Crash		| -0.5578
  Polar		| 3.2590
  FragIndex	| 1
  FragRMSD	| 0.758