@<TRIPOS>MOLECULE
BindingDB_50001888
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        12.0580    8.4040   13.1312  C     
2    C        12.8656    7.2900   13.4070  C     
3    C        13.8010    7.3463   14.4554  C     
4    C        12.1972    9.5715   13.8970  C     
5    C        13.1282    9.6225   14.9549  C     
6    C        13.9508    8.5035   15.2689  C     
7    N        14.8576    8.5704   16.3073  N     
8    S        13.3579   11.1682   15.7220  S     
9    C        13.8600   10.5899   17.2784  C     
10   C        14.5569    9.3619   17.4197  C     
11   C        14.8304    8.9162   18.7406  C     
12   C        14.4970    9.6942   19.8637  C     
13   C        13.8544   10.9293   19.6940  C     
14   C        13.5243   11.3720   18.4042  C     
15   Cl       12.7104    5.8861   12.4719  Cl    
16   C        16.1218    7.8270   16.2671  C     
17   C        16.9953    8.1467   15.0189  C     
18   C        18.3522    7.3908   15.0107  C     
19   N        19.1805    7.6345   13.7797  N     
20   C        20.6296    7.3615   14.0224  C     
21   C        18.7107    6.9065   12.5600  C     
22   H        11.3804    8.3798   12.3658  H     
23   H        14.3614    6.5131   14.6368  H     
24   H        11.6280   10.3898   13.6627  H     
25   H        15.2486    7.9969   18.9016  H     
26   H        14.7034    9.3500   20.8049  H     
27   H        13.5970   11.4880   20.5089  H     
28   H        13.0208   12.2552   18.2945  H     
29   H        16.7471    8.0528   17.1342  H     
30   H        15.9180    6.7570   16.3090  H     
31   H        16.4457    7.8832   14.1177  H     
32   H        17.1873    9.2222   14.9895  H     
33   H        18.8987    7.7363   15.8927  H     
34   H        18.1794    6.3185   15.1396  H     
35   H        19.1078    8.6315   13.5683  H     
36   H        20.9986    7.9682   14.8474  H     
37   H        21.2234    7.6194   13.1420  H     
38   H        20.7964    6.3071   14.2617  H     
39   H        18.7667    5.8266   12.7010  H     
40   H        19.3327    7.1672   11.7010  H     
41   H        17.6856    7.1716   12.3083  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   15 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5    8 1
     9    6    7 1
    10    7   10 1
    11    7   16 1
    12    8    9 1
    13    9   10 2
    14    9   14 1
    15   10   11 1
    16   11   12 2
    17   12   13 1
    18   13   14 2
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   19   21 1
    24    1   22 1
    25    3   23 1
    26    4   24 1
    27   11   25 1
    28   12   26 1
    29   13   27 1
    30   14   28 1
    31   16   29 1
    32   16   30 1
    33   17   31 1
    34   17   32 1
    35   18   33 1
    36   18   34 1
    37   19   35 1
    38   20   36 1
    39   20   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4071
  Crash		| -0.7783
  Polar		| 0.0005
  FragIndex	| 1
  FragRMSD	| 0.146