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


@<TRIPOS>ATOM
1    C        -3.6835    2.1447   12.5797  C     
2    C        -3.2622    2.9557   11.5797  C     
3    N        -3.6407    4.2808   11.4893  N     
4    S        -4.6373    5.0298   12.6401  S     
5    O        -3.9076    6.1679   13.4775  O     
6    O        -6.0244    5.5013   12.0227  O     
7    C        -4.5117    2.5084   13.6237  C     
8    C        -5.0311    3.7942   13.7635  C     
9    C        -4.8763    1.6422   14.6693  C     
10   C        -5.6926    2.2244   15.6440  C     
11   S        -5.9696    3.8627   15.2013  S     
12   N        -7.5017    2.1999   17.8790  N     
13   S        -6.2485    1.4295   17.0789  S     
14   O        -6.7538   -0.0244   16.6750  O     
15   O        -5.0483    1.1574   18.0880  O     
16   C        -2.2753    2.3479   10.6624  C     
17   C         0.0545    3.3331   10.8738  C     
18   N        -0.9333    2.3145   11.2972  N     
19   C        -3.2655    5.1183   10.4799  C     
20   C        -2.2017    6.0523   10.6713  C     
21   C        -1.7448    6.8472    9.6042  C     
22   C        -2.3591    6.7487    8.3418  C     
23   C        -3.4264    5.8546    8.1490  C     
24   C        -3.8675    5.0368    9.2090  C     
25   O        -0.7268    7.7536    9.7767  O     
26   C         0.5563    7.1856   10.1170  C     
27   C         1.0268    3.6588   12.0242  C     
28   O         2.3151    3.9894   11.5263  O     
29   H        -3.3571    1.2053   12.6069  H     
30   H        -4.5608    0.6671   14.7333  H     
31   H        -8.4206    1.9206   17.7084  H     
32   H        -7.3285    3.0417   18.3415  H     
33   H        -2.5666    1.3187   10.4266  H     
34   H        -2.2433    2.8488    9.6871  H     
35   H         0.6042    2.9336   10.0168  H     
36   H        -0.4365    4.2595   10.5578  H     
37   H        -1.0572    2.3727   12.3153  H     
38   H        -0.5333    1.3863   11.0978  H     
39   H        -1.7740    6.1229   11.5930  H     
40   H        -2.0341    7.3412    7.5705  H     
41   H        -3.8609    5.7814    7.2223  H     
42   H        -4.6277    4.3763    9.0367  H     
43   H         0.5519    6.8006   11.1518  H     
44   H         1.2936    7.9937   10.0619  H     
45   H         0.8463    6.3760    9.4211  H     
46   H         0.6386    4.4855   12.6166  H     
47   H         1.1340    2.7908   12.6849  H     
48   H         2.2145    4.8758   11.1046  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	| 5.0176
  Crash		| -2.1055
  Polar		| 5.0589
  FragIndex	| 1
  FragRMSD	| 1.321