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


@<TRIPOS>ATOM
1    C        18.2651   34.5394   20.7525  C     
2    C        19.7030   35.2436   19.3437  C     
3    N        19.4749   34.2631   20.2330  N     
4    N        17.7962   35.6691   20.2067  N     
5    N        18.6746   36.1020   19.3583  N     
6    N        20.2628   33.2223   20.5061  N     
7    C        21.6026   33.3908   20.8346  C     
8    C        22.5093   32.3068   21.0193  C     
9    C        22.1596   34.6823   21.0479  C     
10   C        23.5268   34.8872   21.3169  C     
11   C        24.4044   33.7924   21.4098  C     
12   C        23.8835   32.4943   21.2672  C     
13   C        19.6025   31.9193   20.4578  C     
14   C        20.0849   30.9689   19.4202  C     
15   C        20.3220   30.3767   17.0580  C     
16   C        21.0491   29.2245   17.4078  C     
17   C        21.2842   28.9301   18.7616  C     
18   C        20.7917   29.7901   19.7611  C     
19   C        19.8347   31.2351   18.0563  C     
20   Br       21.7254   28.1099   16.0791  Br    
21   C        25.6702   33.9695   21.6583  C     
22   N        26.7899   34.1241   21.8758  N     
23   H        17.7643   33.9867   21.4484  H     
24   H        20.5317   35.3425   18.7571  H     
25   H        22.1893   31.3410   20.9778  H     
26   H        21.5615   35.5079   21.0306  H     
27   H        23.8671   35.8405   21.4516  H     
28   H        24.4876   31.6724   21.3561  H     
29   H        19.6760   31.4680   21.4502  H     
30   H        18.5334   32.0224   20.2533  H     
31   H        20.1526   30.5963   16.0724  H     
32   H        21.8081   28.0897   19.0222  H     
33   H        20.9586   29.5544   20.7432  H     
34   H        19.3066   32.0671   17.7776  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	| 2.4211
  Crash		| -0.9533
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 1.206

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


@<TRIPOS>ATOM
1    C        19.6427   30.3589   21.0327  C     
2    C        19.9669   29.0223   20.7596  C     
3    C        20.3515   28.6281   19.4612  C     
4    C        20.4412   29.6112   18.4522  C     
5    C        20.0848   30.9501   18.7168  C     
6    C        19.6680   31.3368   20.0110  C     
7    C        19.1760   32.7101   20.3037  C     
8    O        20.5995   27.3261   19.1171  O     
9    N        20.2746   24.5535   18.8406  N     
10   S        19.7703   25.9403   19.6443  S     
11   O        19.9951   25.7184   21.3052  O     
12   O        18.1035   26.1569   19.4656  O     
13   N        20.1006   33.8313   20.1945  N     
14   C        21.4313   33.8262   20.5853  C     
15   C        22.2611   34.9736   20.4197  C     
16   C        23.6210   34.9814   20.7972  C     
17   C        24.2055   33.8310   21.3612  C     
18   C        23.4094   32.6883   21.5604  C     
19   C        22.0507   32.6967   21.1877  C     
20   C        25.4640   33.8217   21.7112  C     
21   N        26.5720   33.8015   22.0244  N     
22   C        19.5933   35.6148   18.6764  C     
23   C        18.6407   35.6772   20.5927  C     
24   N        19.5110   34.9702   19.8499  N     
25   N        18.2212   36.7332   19.8824  N     
26   N        18.7947   36.6947   18.7196  N     
27   H        19.3566   30.6026   21.9836  H     
28   H        19.9011   28.3444   21.5156  H     
29   H        20.7246   29.3442   17.5067  H     
30   H        20.1048   31.6321   17.9559  H     
31   H        18.3269   32.8402   19.6215  H     
32   H        18.7472   32.7585   21.3055  H     
33   H        19.8174   23.7194   19.0236  H     
34   H        21.1607   24.5263   18.4559  H     
35   H        21.8892   35.8309   20.0049  H     
36   H        24.1726   35.8324   20.6489  H     
37   H        23.8038   31.8426   21.9881  H     
38   H        21.5185   31.8542   21.3988  H     
39   H        20.1557   35.3301   17.8727  H     
40   H        18.3301   35.4504   21.5420  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	| 3.9263
  Crash		| -1.2977
  Polar		| 0.8567
  FragIndex	| 1
  FragRMSD	| 1.055

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


@<TRIPOS>ATOM
1    C        19.7420   30.5663   19.8352  C     
2    C        19.8630   29.2040   20.1715  C     
3    C        20.6512   28.3560   19.3678  C     
4    C        21.2934   28.8785   18.2332  C     
5    C        21.1692   30.2400   17.9065  C     
6    C        20.4008   31.1134   18.7119  C     
7    C        20.2668   32.5570   18.3761  C     
8    O        20.8474   27.0315   19.5945  O     
9    N        20.1416   24.4636   18.9521  N     
10   S        19.6565   25.8413   19.7636  S     
11   O        19.4103   25.4218   21.3825  O     
12   O        18.1594   26.3863   19.1734  O     
13   N        20.6023   33.4812   19.4522  N     
14   C        21.8535   33.5891   20.0353  C     
15   C        22.1053   34.5179   21.0868  C     
16   C        23.3616   34.6336   21.7082  C     
17   C        24.4318   33.8138   21.3024  C     
18   C        24.2323   32.8979   20.2498  C     
19   C        22.9708   32.8040   19.6289  C     
20   C        25.5925   33.8899   21.8899  C     
21   N        26.6130   33.9564   22.4136  N     
22   C        18.6366   34.1833   20.6344  C     
23   C        19.4502   35.5350   19.1992  C     
24   N        19.6347   34.3320   19.7555  N     
25   N        18.3533   36.0968   19.7290  N     
26   N        17.8597   35.2794   20.5993  N     
27   Br       19.0521   28.6375   21.7482  Br    
28   H        19.1800   31.1739   20.4410  H     
29   H        21.8722   28.2701   17.6447  H     
30   H        21.6416   30.5900   17.0615  H     
31   H        20.8851   32.8105   17.5107  H     
32   H        19.2306   32.6880   18.0486  H     
33   H        19.7539   23.6043   19.1900  H     
34   H        20.9736   24.4744   18.4450  H     
35   H        21.3648   35.1302   21.4224  H     
36   H        23.4850   35.3116   22.4619  H     
37   H        24.9898   32.2956   19.9221  H     
38   H        22.8887   32.1466   18.8535  H     
39   H        18.4681   33.3705   21.2309  H     
40   H        20.0325   35.9594   18.4772  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	| 4.1600
  Crash		| -1.3429
  Polar		| 1.0480
  FragIndex	| 1
  FragRMSD	| 0.213