@<TRIPOS>MOLECULE
BindingDB_11421
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -3.1701    3.8461   14.6217  C     
2    C        -3.2014    4.8997   13.7659  C     
3    N        -4.3810    5.4752   13.3659  N     
4    S        -5.7859    5.3564   14.3083  S     
5    O        -5.9531    6.5052   15.3932  O     
6    O        -7.1096    5.1143   13.4595  O     
7    C        -4.2866    3.2864   15.2280  C     
8    C        -5.5423    3.8926   15.1705  C     
9    C        -4.2937    2.0888   15.9728  C     
10   C        -5.5420    1.7458   16.5014  C     
11   S        -6.6756    2.9538   16.0488  S     
12   N        -7.5493    0.2992   17.8697  N     
13   S        -5.9444    0.3249   17.3936  S     
14   O        -5.8042   -0.9004   16.3950  O     
15   O        -4.9876    0.0312   18.6264  O     
16   C        -1.9244    5.4382   13.2592  C     
17   C        -1.7374    7.3593   14.8940  C     
18   N        -1.7389    6.8919   13.4885  N     
19   C        -4.5737    5.9779   12.1058  C     
20   C        -4.8671    7.3457   11.9162  C     
21   C        -5.1310    7.8590   10.6292  C     
22   C        -5.0632    6.9999    9.5154  C     
23   C        -4.7657    5.6363    9.6892  C     
24   C        -4.5313    5.1258   10.9789  C     
25   O        -5.3834    9.1910   10.4427  O     
26   C        -6.7231    9.5818   10.7860  C     
27   C        -1.2432    8.8184   14.9968  C     
28   O        -2.1009    9.7197   14.3027  O     
29   H        -2.2961    3.4218   14.8371  H     
30   H        -3.4628    1.5077   16.1073  H     
31   H        -8.1889   -0.2164   17.3555  H     
32   H        -7.8595    0.9447   18.5221  H     
33   H        -1.0496    4.9296   13.6758  H     
34   H        -1.8823    5.2724   12.1816  H     
35   H        -2.7480    7.2930   15.3049  H     
36   H        -1.0787    6.7329   15.4990  H     
37   H        -0.8397    7.1492   13.0749  H     
38   H        -2.4708    7.3957   12.9853  H     
39   H        -4.8854    7.9716   12.7220  H     
40   H        -5.2324    7.3660    8.5759  H     
41   H        -4.7294    5.0135    8.8792  H     
42   H        -4.3392    4.1270   11.0949  H     
43   H        -7.4626    9.0411   10.1894  H     
44   H        -6.8296   10.6468   10.5795  H     
45   H        -6.9226    9.4219   11.8485  H     
46   H        -1.2168    9.1172   16.0470  H     
47   H        -0.2325    8.9003   14.5905  H     
48   H        -2.0284    9.4734   13.3569  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    2    3 1
     4    2   16 1
     5    3    4 1
     6    3   19 1
     7    4    5 2
     8    4    6 2
     9    4    8 1
    10    7    8 2
    11    7    9 1
    12    8   11 1
    13    9   10 2
    14   10   11 1
    15   10   13 1
    16   12   13 am
    17   13   14 2
    18   13   15 2
    19   16   18 1
    20   17   18 1
    21   17   27 1
    22   19   20 2
    23   19   24 1
    24   20   21 1
    25   21   22 2
    26   21   25 1
    27   22   23 1
    28   23   24 2
    29   25   26 1
    30   27   28 1
    31    1   29 1
    32    9   30 1
    33   12   31 1
    34   12   32 1
    35   16   33 1
    36   16   34 1
    37   17   35 1
    38   17   36 1
    39   18   37 1
    40   18   38 1
    41   20   39 1
    42   22   40 1
    43   23   41 1
    44   24   42 1
    45   26   43 1
    46   26   44 1
    47   26   45 1
    48   27   46 1
    49   27   47 1
    50   28   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2733
  Crash		| -3.7001
  Polar		| 1.7219
  FragIndex	| 1
  FragRMSD	| 1.045