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


@<TRIPOS>ATOM
1    C         7.2894   45.5219   51.4726  C     
2    C         7.8784   43.8835   49.8267  C     
3    N         9.1877   44.2774   49.8610  N     
4    N         6.9755   44.5077   50.6293  N     
5    C         8.6415   45.9210   51.5223  C     
6    C         9.5573   45.2803   50.6982  C     
7    C        10.6006   46.7007   51.9546  C     
8    N         9.2989   46.8060   52.3014  N     
9    N        10.7650   45.7875   50.9758  N     
10   O         6.3898   46.0689   52.3455  O     
11   N         7.5551   42.8597   48.9966  N     
12   C         5.0669   46.4166   51.8721  C     
13   C         3.9762   45.3027   51.9646  C     
14   C         1.8943   45.9004   54.0876  C     
15   C         3.3185   45.4182   54.4580  C     
16   C         3.9194   44.5415   53.3274  C     
17   C         2.5431   45.8238   51.5888  C     
18   C         1.8523   46.6329   52.7228  C     
19   C         6.3599   42.2198   48.8039  C     
20   C         4.0344   41.5876   49.3394  C     
21   C         3.9297   40.8458   48.1382  C     
22   C         5.0628   40.7609   47.3009  C     
23   C         6.2547   41.4512   47.6251  C     
24   C         5.2500   42.2054   49.6829  C     
25   C         1.6879   39.6063   49.1849  C     
26   S         2.4791   39.9977   47.5990  S     
27   O         1.6268   41.3090   47.2936  O     
28   H        11.3561   47.2175   52.4030  H     
29   H        11.6134   45.5106   50.5932  H     
30   H         8.2761   42.5392   48.4351  H     
31   H         4.7568   47.2543   52.4969  H     
32   H         5.1005   46.8020   50.8409  H     
33   H         4.2369   44.5613   51.2062  H     
34   H         1.2158   45.0410   54.0608  H     
35   H         1.5367   46.5797   54.8649  H     
36   H         3.9687   46.2807   54.6338  H     
37   H         3.2770   44.8358   55.3827  H     
38   H         3.2988   43.6451   53.2158  H     
39   H         4.9190   44.2027   53.6172  H     
40   H         2.6090   46.4445   50.6885  H     
41   H         1.9132   44.9664   51.3402  H     
42   H         0.8109   46.7994   52.4390  H     
43   H         2.3290   47.6092   52.8166  H     
44   H         3.2410   41.6700   49.9818  H     
45   H         5.0293   40.2024   46.4346  H     
46   H         7.0399   41.3846   46.9716  H     
47   H         5.2988   42.6239   50.5976  H     
48   H         2.3339   38.9332   49.7617  H     
49   H         0.7436   39.1013   48.9744  H     
50   H         1.4650   40.4974   49.7781  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	| 9.5704
  Crash		| -0.9653
  Polar		| 2.9210
  FragIndex	| 1
  FragRMSD	| 0.531