@<TRIPOS>MOLECULE
BindingDB_8068
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.3665   42.6147   11.8800  C     
2    C        27.7187   40.6184   10.7795  C     
3    C        26.7610   41.1498    9.8810  C     
4    N        28.0032   41.4295   11.8371  N     
5    C        28.4439   39.3307   10.6644  C     
6    S        26.3610   42.7030   10.5025  S     
7    C        26.1064   40.6452    8.7350  C     
8    C        26.2343   39.3289    8.2342  C     
9    C        25.4383   38.9497    7.1497  C     
10   C        24.4019   41.0902    7.0871  C     
11   N        25.1819   41.4601    8.1332  N     
12   N        24.5593   39.8279    6.6144  N     
13   N        23.4368   41.8471    6.5173  N     
14   C        22.9543   43.0887    6.8238  C     
15   C        22.5106   45.0734    8.1959  C     
16   C        23.0888   43.7966    8.0323  C     
17   C        22.2130   43.7108    5.8032  C     
18   C        21.6116   44.9768    5.9650  C     
19   C        21.7637   45.7359    7.1673  C     
20   C        27.5413   43.7060   12.8312  C     
21   N        21.2743   47.0313    7.3691  N     
22   C        20.9180   47.5014    8.6883  C     
23   C        21.1992   48.0290    6.3071  C     
24   Cl       20.6572   45.4070    4.6138  Cl    
25   H        27.7491   38.4981   10.7723  H     
26   H        29.2022   39.2300   11.4458  H     
27   H        28.9511   39.2598    9.6999  H     
28   H        26.8565   38.6494    8.6546  H     
29   H        25.4933   38.0032    6.7958  H     
30   H        22.9296   41.4016    5.8319  H     
31   H        22.7053   45.5303    9.0910  H     
32   H        23.6505   43.4095    8.7946  H     
33   H        22.0894   43.2039    4.9136  H     
34   H        27.2571   43.3837   13.8329  H     
35   H        26.9184   44.5608   12.5478  H     
36   H        28.5872   44.0240   12.8341  H     
37   H        20.2698   46.7884    9.1875  H     
38   H        20.3793   48.4542    8.7093  H     
39   H        21.8308   47.6295    9.2644  H     
40   H        22.1494   48.0905    5.7680  H     
41   H        20.9796   49.0574    6.6587  H     
42   H        20.3839   47.7998    5.6142  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    6 1
     3    1   20 1
     4    2    3 2
     5    2    4 1
     6    2    5 1
     7    3    6 1
     8    3    7 1
     9    7    8 1
    10    7   11 2
    11    8    9 2
    12    9   12 1
    13   10   11 1
    14   10   12 2
    15   10   13 1
    16   13   14 1
    17   14   16 1
    18   14   17 2
    19   15   16 2
    20   15   19 1
    21   17   18 1
    22   18   19 2
    23   18   24 1
    24   19   21 1
    25   21   22 1
    26   21   23 1
    27    5   25 1
    28    5   26 1
    29    5   27 1
    30    8   28 1
    31    9   29 1
    32   13   30 1
    33   15   31 1
    34   16   32 1
    35   17   33 1
    36   20   34 1
    37   20   35 1
    38   20   36 1
    39   22   37 1
    40   22   38 1
    41   22   39 1
    42   23   40 1
    43   23   41 1
    44   23   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4909
  Crash		| -4.6736
  Polar		| 1.8115
  FragIndex	| 1
  FragRMSD	| 0.213