@<TRIPOS>MOLECULE
BindingDB_8037
 24 25 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.2431   45.5868    1.0899  C     
2    C         6.4909   47.5172    0.9660  C     
3    C         5.3295   48.1174    1.5193  C     
4    N         6.4019   46.1744    0.7570  N     
5    C         4.9346   44.1614    0.9687  C     
6    C         7.7564   48.1868    0.6069  C     
7    S         4.2161   46.8152    1.7002  S     
8    C         4.9838   49.4513    1.8930  C     
9    C         5.8359   50.5774    1.8046  C     
10   C         5.3396   51.8423    2.1716  C     
11   C         3.2568   50.8901    2.7402  C     
12   N         3.7233   49.6700    2.3666  N     
13   N         4.0710   51.9690    2.6339  N     
14   N         2.0005   51.0250    3.1942  N     
15   H         5.0786   43.8352   -0.0653  H     
16   H         3.9041   43.9569    1.2643  H     
17   H         5.6052   43.5956    1.6181  H     
18   H         7.5663   48.9539   -0.1445  H     
19   H         8.4791   47.4802    0.1915  H     
20   H         8.2037   48.6361    1.4938  H     
21   H         6.7983   50.5124    1.4831  H     
22   H         5.9295   52.6696    2.0901  H     
23   H         1.6578   51.9003    3.4319  H     
24   H         1.4275   50.2457    3.2742  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16    5   15 1
    17    5   16 1
    18    5   17 1
    19    6   18 1
    20    6   19 1
    21    6   20 1
    22    9   21 1
    23   10   22 1
    24   14   23 1
    25   14   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5627
  Crash		| -0.7518
  Polar		| 2.3089
  FragIndex	| 1
  FragRMSD	| 0.168

@<TRIPOS>MOLECULE
BindingDB_8043
 34 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.2686   45.5649    1.1468  C     
2    C         6.5001   47.5116    1.0000  C     
3    C         5.3407   48.0993    1.5623  C     
4    N         6.4230   46.1643    0.7996  N     
5    C         4.9553   44.1354    1.0528  C     
6    C         7.7473   48.2003    0.6220  C     
7    S         4.2330   46.7923    1.7559  S     
8    C         4.9810   49.4286    1.9285  C     
9    C         5.8273   50.5626    1.9014  C     
10   C         5.2959   51.8126    2.2642  C     
11   C         3.1825   50.8432    2.6915  C     
12   N         3.6945   49.6352    2.3317  N     
13   N         4.0026   51.9207    2.6494  N     
14   N         1.8791   51.0098    3.0211  N     
15   C         0.9411   50.0264    3.0246  C     
16   C         0.0936   47.8485    3.7604  C     
17   C         1.0875   48.8436    3.7848  C     
18   C        -0.2282   50.2030    2.2511  C     
19   C        -1.2087   49.1911    2.2002  C     
20   C        -1.0519   48.0128    2.9556  C     
21   Cl       -2.2452   46.8132    2.9015  Cl    
22   H         5.0500   43.7964    0.0206  H     
23   H         3.9400   43.9398    1.3985  H     
24   H         5.6482   43.5794    1.6805  H     
25   H         7.5347   48.9763   -0.1147  H     
26   H         8.4638   47.5038    0.1846  H     
27   H         8.2083   48.6426    1.5051  H     
28   H         6.8034   50.5056    1.6258  H     
29   H         5.8870   52.6441    2.2276  H     
30   H         1.5606   51.9297    3.1104  H     
31   H         0.2073   46.9960    4.3146  H     
32   H         1.9106   48.7107    4.3770  H     
33   H        -0.3499   51.0502    1.6902  H     
34   H        -2.0295   49.3163    1.5985  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16   14   15 1
    17   15   17 1
    18   15   18 2
    19   16   17 2
    20   16   20 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24    5   22 1
    25    5   23 1
    26    5   24 1
    27    6   25 1
    28    6   26 1
    29    6   27 1
    30    9   28 1
    31   10   29 1
    32   14   30 1
    33   16   31 1
    34   17   32 1
    35   18   33 1
    36   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3780
  Crash		| -1.0961
  Polar		| 2.3762
  FragIndex	| 1
  FragRMSD	| 0.173

@<TRIPOS>MOLECULE
BindingDB_8046
 34 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.2988   45.6716    0.6632  C     
2    C         6.5721   47.5742    0.9246  C     
3    C         5.3565   48.1340    1.4011  C     
4    N         6.5002   46.2664    0.5516  N     
5    C         4.9993   44.2721    0.3394  C     
6    C         7.8824   48.2429    0.8313  C     
7    S         4.2172   46.8428    1.2974  S     
8    C         4.9851   49.4364    1.8501  C     
9    C         5.8091   50.5849    1.8302  C     
10   C         5.2694   51.8237    2.2264  C     
11   C         3.1793   50.8094    2.6601  C     
12   N         3.7020   49.6144    2.2710  N     
13   N         3.9754   51.9087    2.6226  N     
14   N         1.8721   50.9683    2.9800  N     
15   C         0.9453   49.9719    3.0137  C     
16   C         0.1767   47.7710    3.7728  C     
17   C         1.1290   48.8063    3.7929  C     
18   C        -0.2320   50.1053    2.2483  C     
19   C        -1.1826   49.0633    2.2122  C     
20   C        -0.9820   47.8986    2.9813  C     
21   F        -1.8689   46.9409    2.9611  F     
22   H         5.2609   44.0656   -0.6993  H     
23   H         3.9407   44.0588    0.4886  H     
24   H         5.5869   43.6307    0.9939  H     
25   H         7.8427   49.0374    0.0883  H     
26   H         8.6665   47.5424    0.5338  H     
27   H         8.1554   48.6540    1.8011  H     
28   H         6.7719   50.5516    1.5176  H     
29   H         5.8458   52.6650    2.1837  H     
30   H         1.5464   51.8824    3.0464  H     
31   H         0.3260   46.9322    4.3370  H     
32   H         1.9626   48.6975    4.3771  H     
33   H        -0.3847   50.9370    1.6747  H     
34   H        -2.0192   49.1535    1.6283  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16   14   15 1
    17   15   17 1
    18   15   18 2
    19   16   17 2
    20   16   20 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24    5   22 1
    25    5   23 1
    26    5   24 1
    27    6   25 1
    28    6   26 1
    29    6   27 1
    30    9   28 1
    31   10   29 1
    32   14   30 1
    33   16   31 1
    34   17   32 1
    35   18   33 1
    36   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0812
  Crash		| -0.9876
  Polar		| 2.2938
  FragIndex	| 1
  FragRMSD	| 0.240

@<TRIPOS>MOLECULE
BindingDB_8066
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.3073   45.6027    1.0083  C     
2    C         6.5715   47.5264    1.0196  C     
3    C         5.3934   48.1146    1.5300  C     
4    N         6.4870   46.1983    0.7484  N     
5    C         7.8419   48.2133    0.7264  C     
6    S         4.2619   46.8219    1.6240  S     
7    C         5.0503   49.4452    1.9068  C     
8    C         5.8800   50.5798    1.8590  C     
9    C         5.3365   51.8438    2.1552  C     
10   C         3.2247   50.8647    2.6134  C     
11   N         3.7582   49.6588    2.2810  N     
12   N         4.0264   51.9529    2.5118  N     
13   N         1.9184   51.0435    2.9191  N     
14   C         0.9916   50.0524    3.0554  C     
15   C        -1.2078   49.1916    2.4461  C     
16   C        -0.2502   50.2075    2.4146  C     
17   C         1.2256   48.8764    3.8115  C     
18   C         0.2907   47.8432    3.8076  C     
19   C        -0.9446   47.9580    3.1111  C     
20   C         4.9907   44.1952    0.7805  C     
21   N        -1.8666   46.9595    3.1584  N     
22   C        -3.1176   47.1866    3.8721  C     
23   C        -1.5778   45.6645    2.5625  C     
24   H         7.6868   49.0004   -0.0142  H     
25   H         8.5849   47.5153    0.3270  H     
26   H         8.2409   48.6362    1.6447  H     
27   H         6.8644   50.5274    1.6251  H     
28   H         5.9194   52.6892    2.0878  H     
29   H         1.5927   51.9535    2.9548  H     
30   H        -2.0701   49.3150    1.9008  H     
31   H        -0.4489   51.0734    1.8987  H     
32   H         2.0637   48.7692    4.3718  H     
33   H         0.4983   47.0143    4.3668  H     
34   H         5.1908   43.9390   -0.2626  H     
35   H         3.9452   43.9864    1.0026  H     
36   H         5.6164   43.5768    1.4296  H     
37   H        -2.8886   47.4830    4.8998  H     
38   H        -3.7607   46.2973    3.9271  H     
39   H        -3.7056   47.9786    3.4005  H     
40   H        -1.6095   45.7671    1.4785  H     
41   H        -2.2839   44.8771    2.8557  H     
42   H        -0.5893   45.2863    2.8280  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   19   21 1
    24   21   22 1
    25   21   23 1
    26    5   24 1
    27    5   25 1
    28    5   26 1
    29    8   27 1
    30    9   28 1
    31   13   29 1
    32   15   30 1
    33   16   31 1
    34   17   32 1
    35   18   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	| 7.9566
  Crash		| -1.6026
  Polar		| 2.2122
  FragIndex	| 1
  FragRMSD	| 0.145