@<TRIPOS>MOLECULE
BindingDB_10016
 34 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.8843   34.2639   16.9220  C     
2    C        24.1606   32.5777   17.2250  C     
3    N        23.1117   33.2345   17.7540  N     
4    N        23.7835   34.2316   15.9262  N     
5    N        24.5679   33.2170   16.1175  N     
6    N        22.4224   32.9251   18.8496  N     
7    C        23.0448   32.9602   20.0885  C     
8    C        22.3571   32.6802   21.3011  C     
9    C        24.4196   33.3025   20.2516  C     
10   C        25.0708   33.2904   21.4995  C     
11   C        24.3648   32.9468   22.6659  C     
12   C        22.9968   32.6463   22.5567  C     
13   C        21.0012   32.6349   18.6388  C     
14   C        20.5680   31.2528   19.0050  C     
15   C        20.5512   28.8367   18.5630  C     
16   C        19.7787   28.6180   19.7190  C     
17   C        19.3845   29.7151   20.5067  C     
18   C        19.7241   31.0214   20.1206  C     
19   C        20.9559   30.1401   18.2201  C     
20   Br       19.2572   26.8971   20.1962  Br    
21   C        24.9481   32.9473   23.8348  C     
22   N        25.4586   32.9601   24.8614  N     
23   H        22.1528   34.9666   17.0184  H     
24   H        24.6065   31.7400   17.6113  H     
25   H        21.3517   32.5043   21.2957  H     
26   H        24.9800   33.5827   19.4485  H     
27   H        26.0639   33.5425   21.5527  H     
28   H        22.4467   32.4103   23.3900  H     
29   H        20.4229   33.3878   19.1842  H     
30   H        20.7219   32.7676   17.5885  H     
31   H        20.8298   28.0452   17.9823  H     
32   H        18.8187   29.5599   21.3464  H     
33   H        19.3872   31.8054   20.6822  H     
34   H        21.5313   30.2727   17.3878  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    4 2
     3    2    3 1
     4    2    5 2
     5    3    6 1
     6    4    5 1
     7    6    7 1
     8    6   13 1
     9    7    8 1
    10    7    9 2
    11    8   12 2
    12    9   10 1
    13   10   11 2
    14   11   12 1
    15   11   21 1
    16   13   14 1
    17   14   18 1
    18   14   19 2
    19   15   16 2
    20   15   19 1
    21   16   17 1
    22   16   20 1
    23   17   18 2
    24   21   22 3
    25    1   23 1
    26    2   24 1
    27    8   25 1
    28    9   26 1
    29   10   27 1
    30   12   28 1
    31   13   29 1
    32   13   30 1
    33   15   31 1
    34   17   32 1
    35   18   33 1
    36   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.4670
  Crash		| -0.5460
  Polar		| 0.4485
  FragIndex	| 1
  FragRMSD	| 0.176

@<TRIPOS>MOLECULE
BindingDB_10017
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.8288   31.5685   20.2808  C     
2    C        19.5100   30.2538   20.6666  C     
3    C        19.9032   29.1555   19.8759  C     
4    C        20.6266   29.3962   18.6896  C     
5    C        20.9536   30.7095   18.3085  C     
6    C        20.5858   31.8136   19.1094  C     
7    C        21.0146   33.1892   18.7248  C     
8    O        19.5574   27.9196   20.3380  O     
9    N        18.7214   25.3073   20.2292  N     
10   S        19.9119   26.3752   19.7390  S     
11   O        20.0652   26.3431   18.0623  O     
12   O        21.3691   25.9112   20.4566  O     
13   N        22.4533   33.3836   18.8917  N     
14   C        23.1080   33.3439   20.1133  C     
15   C        22.4035   33.2738   21.3463  C     
16   C        23.0556   33.1814   22.5879  C     
17   C        24.4592   33.1860   22.6514  C     
18   C        25.1948   33.2997   21.4553  C     
19   C        24.5299   33.3760   20.2165  C     
20   C        25.0564   33.1170   23.8072  C     
21   N        25.5683   33.0621   24.8337  N     
22   C        23.0865   34.5451   16.8894  C     
23   C        23.9500   32.6086   17.2096  C     
24   N        23.1358   33.5216   17.7630  N     
25   N        24.3981   33.0855   16.0378  N     
26   N        23.8691   34.2556   15.8399  N     
27   H        19.5266   32.3425   20.8776  H     
28   H        18.9969   30.0939   21.5362  H     
29   H        20.9299   28.6247   18.0965  H     
30   H        21.4690   30.8516   17.4394  H     
31   H        20.7036   33.3277   17.6839  H     
32   H        20.4796   33.9584   19.2882  H     
33   H        18.1232   24.9364   19.5631  H     
34   H        18.5366   25.1887   21.1731  H     
35   H        21.3881   33.3115   21.3720  H     
36   H        22.4899   33.1208   23.4404  H     
37   H        26.2187   33.3196   21.4713  H     
38   H        25.1205   33.4452   19.3805  H     
39   H        22.5363   35.4025   16.9925  H     
40   H        24.2087   31.7145   17.6438  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    8 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7   13 1
    10    8   10 1
    11    9   10 am
    12   10   11 2
    13   10   12 2
    14   13   14 1
    15   13   24 1
    16   14   15 2
    17   14   19 1
    18   15   16 1
    19   16   17 2
    20   17   18 1
    21   17   20 1
    22   18   19 2
    23   20   21 3
    24   22   24 1
    25   22   26 2
    26   23   24 1
    27   23   25 2
    28   25   26 1
    29    1   27 1
    30    2   28 1
    31    4   29 1
    32    5   30 1
    33    7   31 1
    34    7   32 1
    35    9   33 1
    36    9   34 1
    37   15   35 1
    38   16   36 1
    39   18   37 1
    40   19   38 1
    41   22   39 1
    42   23   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9546
  Crash		| -1.7216
  Polar		| 2.9943
  FragIndex	| 1
  FragRMSD	| 0.840

@<TRIPOS>MOLECULE
BindingDB_10020
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.0834   30.9098   18.1136  C     
2    C        20.8261   29.5404   18.3505  C     
3    C        20.0373   29.1665   19.4678  C     
4    C        19.4939   30.1795   20.2857  C     
5    C        19.7717   31.5363   20.0418  C     
6    C        20.6183   31.9220   18.9806  C     
7    C        21.0663   33.3293   18.7682  C     
8    O        19.7372   27.8934   19.8634  O     
9    N        19.7976   25.1695   20.5304  N     
10   S        20.5057   26.3988   19.6261  S     
11   O        20.4645   25.9513   17.9940  O     
12   O        22.1427   26.5128   20.0564  O     
13   N        22.5125   33.4781   18.9530  N     
14   C        23.1478   33.4066   20.1823  C     
15   C        22.4437   33.1729   21.3921  C     
16   C        23.0899   33.0491   22.6351  C     
17   C        24.4862   33.1834   22.7193  C     
18   C        25.2181   33.4593   21.5454  C     
19   C        24.5541   33.5743   20.3089  C     
20   C        25.0768   33.0969   23.8796  C     
21   N        25.5842   33.0232   24.9090  N     
22   C        24.1257   32.7892   17.3177  C     
23   C        23.0769   34.6056   16.9166  C     
24   N        23.2057   33.6290   17.8271  N     
25   N        23.8852   34.3448   15.8773  N     
26   N        24.5299   33.2494   16.1246  N     
27   Br       21.5932   28.3193   17.1615  Br    
28   H        21.6530   31.1604   17.3015  H     
29   H        18.9139   29.9283   21.0827  H     
30   H        19.3826   32.2436   20.6746  H     
31   H        20.7572   33.6112   17.7587  H     
32   H        20.5472   34.0163   19.4330  H     
33   H        19.9930   24.2515   20.3007  H     
34   H        19.1310   25.3818   21.2047  H     
35   H        21.4307   33.0884   21.3951  H     
36   H        22.5233   32.8719   23.4645  H     
37   H        26.2399   33.5906   21.5798  H     
38   H        25.1378   33.7965   19.4984  H     
39   H        24.4647   31.9245   17.7531  H     
40   H        22.4508   35.4022   16.9766  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   27 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7   13 1
    11    8   10 1
    12    9   10 am
    13   10   11 2
    14   10   12 2
    15   13   14 1
    16   13   24 1
    17   14   15 2
    18   14   19 1
    19   15   16 1
    20   16   17 2
    21   17   18 1
    22   17   20 1
    23   18   19 2
    24   20   21 3
    25   22   24 1
    26   22   26 2
    27   23   24 1
    28   23   25 2
    29   25   26 1
    30    1   28 1
    31    4   29 1
    32    5   30 1
    33    7   31 1
    34    7   32 1
    35    9   33 1
    36    9   34 1
    37   15   35 1
    38   16   36 1
    39   18   37 1
    40   19   38 1
    41   22   39 1
    42   23   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7578
  Crash		| -2.0124
  Polar		| 2.5887
  FragIndex	| 1
  FragRMSD	| 0.958