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


@<TRIPOS>ATOM
1    C        -3.4880    3.7257   15.3229  C     
2    C        -3.4684    4.8551   14.5709  C     
3    N        -4.6199    5.4106   14.0699  N     
4    S        -6.1386    5.1453   14.7977  S     
5    O        -6.6972    6.3010   15.7470  O     
6    O        -7.2329    4.7134   13.7147  O     
7    C        -4.6363    3.1043   15.7958  C     
8    C        -5.8983    3.7004   15.6987  C     
9    C        -4.6773    1.8511   16.4411  C     
10   C        -5.9541    1.4468   16.8593  C     
11   S        -7.0706    2.6828   16.4362  S     
12   N        -5.7190   -1.2977   16.6568  N     
13   S        -6.3746   -0.0653   17.5858  S     
14   O        -5.6071   -0.1046   18.9780  O     
15   O        -7.9503   -0.2253   17.7517  O     
16   C        -2.1703    5.4986   14.2884  C     
17   C        -1.0176    7.5823   15.1193  C     
18   N        -2.2495    6.9461   14.5942  N     
19   C        -4.6699    5.9405   12.8057  C     
20   C        -4.7907    7.3363   12.6149  C     
21   C        -4.9011    7.8818   11.3185  C     
22   C        -4.8559    7.0298   10.1911  C     
23   C        -4.7288    5.6389   10.3692  C     
24   C        -4.6352    5.0967   11.6646  C     
25   O        -4.9764    9.2367   11.1474  O     
26   C        -6.2946    9.7751   11.3676  C     
27   C        -1.1966    9.1087   15.2735  C     
28   O        -0.8057    9.8174   14.0877  O     
29   H        -2.6246    3.3002   15.5765  H     
30   H        -3.8395    1.2726   16.5777  H     
31   H        -5.3496   -2.0810   17.1059  H     
32   H        -5.4420   -1.1061   15.7458  H     
33   H        -1.3502    5.0488   14.8619  H     
34   H        -1.9206    5.3752   13.2322  H     
35   H        -0.8206    7.1599   16.1033  H     
36   H        -0.1621    7.3820   14.4680  H     
37   H        -2.5341    7.4252   13.7361  H     
38   H        -2.9782    7.0882   15.3040  H     
39   H        -4.8012    7.9620   13.4266  H     
40   H        -4.9290    7.4262    9.2513  H     
41   H        -4.6970    5.0139    9.5564  H     
42   H        -4.5637    4.0787   11.7780  H     
43   H        -7.0120    9.3678   10.6463  H     
44   H        -6.2391   10.8567   11.2294  H     
45   H        -6.6513    9.5745   12.3839  H     
46   H        -2.2473    9.3424   15.5099  H     
47   H        -0.5640    9.4683   16.1046  H     
48   H        -1.4639    9.5629   13.3898  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	| 4.9891
  Crash		| -1.9904
  Polar		| 1.5421
  FragIndex	| 1
  FragRMSD	| 0.688