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


@<TRIPOS>ATOM
1    C        -2.8209    3.7066   13.9599  C     
2    C        -2.6160    4.8202   13.2110  C     
3    N        -3.4159    5.9290   13.3194  N     
4    S        -5.0413    5.7688   13.7773  S     
5    O        -5.5339    6.9050   14.7737  O     
6    O        -6.0190    5.5671   12.5387  O     
7    C        -3.9441    3.4814   14.7513  C     
8    C        -5.0470    4.3382   14.7288  C     
9    C        -4.1625    2.3436   15.5564  C     
10   C        -5.4246    2.2877   16.1610  C     
11   S        -6.3100    3.6813   15.6868  S     
12   N        -7.6177    1.1927   17.7029  N     
13   S        -6.0513    1.0024   17.1335  S     
14   O        -6.0042   -0.3630   16.3268  O     
15   O        -5.0966    0.7555   18.3775  O     
16   C        -1.6126    4.7530   12.1342  C     
17   C         0.7242    5.7054   12.2826  C     
18   N        -0.2009    4.5864   12.5812  N     
19   C        -2.9314    7.2120   13.2014  C     
20   C        -1.8159    7.6317   13.9646  C     
21   C        -1.2908    8.9326   13.8266  C     
22   C        -1.8844    9.8294   12.9175  C     
23   C        -3.0041    9.4351   12.1666  C     
24   C        -3.5216    8.1351   12.3056  C     
25   O        -0.1627    9.3006   14.5071  O     
26   C        -0.4348    9.9830   15.7411  C     
27   C         2.1968    5.2864   12.4673  C     
28   O         2.5812    4.3291   11.4879  O     
29   H        -2.1741    2.9545   13.8820  H     
30   H        -3.4703    1.5982   15.6660  H     
31   H        -8.3701    1.0310   17.1102  H     
32   H        -7.7686    1.4217   18.6347  H     
33   H        -1.8513    3.8873   11.5097  H     
34   H        -1.7094    5.6116   11.4641  H     
35   H         0.5948    6.0358   11.2499  H     
36   H         0.5095    6.5437   12.9438  H     
37   H        -0.1603    4.3958   13.5851  H     
38   H         0.1684    3.7601   12.1040  H     
39   H        -1.3691    6.9817   14.6169  H     
40   H        -1.4988   10.7689   12.7986  H     
41   H        -3.4333   10.0886   11.5083  H     
42   H        -4.3223    7.8572   11.7338  H     
43   H        -1.0308   10.8849   15.5780  H     
44   H         0.5184   10.2805   16.1800  H     
45   H        -0.9489    9.3277   16.4496  H     
46   H         2.8440    6.1607   12.3729  H     
47   H         2.3464    4.8505   13.4558  H     
48   H         2.4969    4.7888   10.6264  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	| 5.7889
  Crash		| -1.8493
  Polar		| 5.3638
  FragIndex	| 1
  FragRMSD	| 0.992