@<TRIPOS>MOLECULE
BindingDB_50151337
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        26.6371   43.4136   14.0649  S     
2    N        26.3697   44.3403   12.6663  N     
3    C        27.2833   44.1753   15.4953  C     
4    C        28.0448   44.0078   17.8286  C     
5    N        29.1092   43.8474   20.0778  N     
6    C        27.5038   43.4155   16.6631  C     
7    C        28.3409   45.3989   17.8386  C     
8    O        25.2709   42.6943   14.4311  O     
9    O        27.5024   42.1287   13.7031  O     
10   C        28.2899   43.1795   19.0385  C     
11   C        27.6002   45.5496   15.5053  C     
12   C        28.9214   46.0716   19.0282  C     
13   C        28.1177   46.1506   16.6632  C     
14   O        26.0073   46.0405   10.4362  O     
15   C        27.5060   44.6664   11.8370  C     
16   C        25.2207   45.2109   12.6240  C     
17   C        28.7627   45.2574   20.3513  C     
18   F        29.4208   45.1196   22.6705  F     
19   C        27.0713   45.0723   10.4038  C     
20   C        24.8455   45.5884   11.1661  C     
21   C        29.6350   45.8150   21.5020  C     
22   H        29.0358   43.3013   20.9374  H     
23   H        30.0790   43.8139   19.7738  H     
24   H        27.2793   42.4166   16.6576  H     
25   H        27.3301   42.8835   19.4652  H     
26   H        28.8210   42.2658   18.7530  H     
27   H        27.4592   46.1283   14.6746  H     
28   H        29.9830   46.2411   18.8226  H     
29   H        28.4512   47.0465   19.1690  H     
30   H        28.3355   47.1482   16.6501  H     
31   H        28.0419   45.5057   12.2943  H     
32   H        28.1952   43.8200   11.7537  H     
33   H        24.3470   44.7436   13.0855  H     
34   H        25.4523   46.1272   13.1774  H     
35   H        27.7200   45.3145   20.6696  H     
36   H        26.7492   44.1921    9.8412  H     
37   H        27.9212   45.5160    9.8811  H     
38   H        24.1075   46.3945   11.1766  H     
39   H        24.3983   44.7242   10.6604  H     
40   H        30.6990   45.7398   21.2480  H     
41   H        29.3921   46.8659   21.6874  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    8 2
     4    1    9 2
     5    2   15 1
     6    2   16 1
     7    3    6 1
     8    3   11 2
     9    4    6 2
    10    4    7 1
    11    4   10 1
    12    5   10 1
    13    5   17 1
    14    7   12 1
    15    7   13 2
    16   11   13 1
    17   12   17 1
    18   14   19 1
    19   14   20 1
    20   15   19 1
    21   16   20 1
    22   17   21 1
    23   18   21 1
    24    5   22 1
    25    5   23 1
    26    6   24 1
    27   10   25 1
    28   10   26 1
    29   11   27 1
    30   12   28 1
    31   12   29 1
    32   13   30 1
    33   15   31 1
    34   15   32 1
    35   16   33 1
    36   16   34 1
    37   17   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.9140
  Crash		| -0.8087
  Polar		| 2.4030
  FragIndex	| 1
  FragRMSD	| 0.301

@<TRIPOS>MOLECULE
BindingDB_50151338
 43 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        26.6135   43.3846   14.0356  S     
2    C        27.2605   44.1593   15.4445  C     
3    C        27.9579   44.0184   17.8056  C     
4    N        28.3467   44.0203   20.2741  N     
5    C        28.4212   45.3610   17.7528  C     
6    C        27.3981   43.4290   16.6437  C     
7    O        27.4126   42.0361   13.7271  O     
8    O        25.1617   42.8191   14.3816  O     
9    N        26.3986   44.2560   12.5976  N     
10   C        28.0552   43.2252   19.0610  C     
11   C        29.0658   45.9974   18.9367  C     
12   C        27.6666   45.5026   15.4235  C     
13   C        28.2504   46.0948   16.5572  C     
14   C        29.4259   45.0144   20.0958  C     
15   C        27.4854   44.7347   11.7987  C     
16   F        29.6113   44.9132   22.5149  F     
17   O        26.5300   46.4759   10.2370  O     
18   C        29.6889   45.7720   21.4312  C     
19   C        27.0674   45.1455   10.3643  C     
20   C        25.1371   46.7200   10.5546  C     
21   C        24.5368   47.5849    9.4151  C     
22   H        27.5031   44.5222   20.5508  H     
23   H        28.6134   43.3828   21.0260  H     
24   H        27.0836   42.4535   16.6844  H     
25   H        25.5433   44.6887   12.4796  H     
26   H        27.1030   42.7199   19.2447  H     
27   H        28.8272   42.4601   18.9377  H     
28   H        29.9902   46.4985   18.6262  H     
29   H        28.3790   46.7681   19.3099  H     
30   H        27.5571   46.0598   14.5836  H     
31   H        28.5539   47.0642   16.5155  H     
32   H        30.3561   44.4823   19.8400  H     
33   H        27.9332   45.5950   12.3012  H     
34   H        28.2600   43.9544   11.7105  H     
35   H        30.6976   46.2197   21.4276  H     
36   H        28.9449   46.5593   21.5806  H     
37   H        27.9768   45.1530    9.7536  H     
38   H        26.3879   44.4094    9.9257  H     
39   H        24.5445   45.7871   10.6338  H     
40   H        25.0686   47.2783   11.4958  H     
41   H        25.1089   48.5170    9.3190  H     
42   H        23.4858   47.8348    9.6133  H     
43   H        24.5855   47.0411    8.4594  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    1    8 2
     4    1    9 1
     5    2    6 1
     6    2   12 2
     7    3    5 1
     8    3    6 2
     9    3   10 1
    10    4   10 1
    11    4   14 1
    12    5   11 1
    13    5   13 2
    14    9   15 1
    15   11   14 1
    16   12   13 1
    17   14   18 1
    18   15   19 1
    19   16   18 1
    20   17   19 1
    21   17   20 1
    22   20   21 1
    23    4   22 1
    24    4   23 1
    25    6   24 1
    26    9   25 1
    27   10   26 1
    28   10   27 1
    29   11   28 1
    30   11   29 1
    31   12   30 1
    32   13   31 1
    33   14   32 1
    34   15   33 1
    35   15   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   20   39 1
    41   20   40 1
    42   21   41 1
    43   21   42 1
    44   21   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6412
  Crash		| -0.7745
  Polar		| 2.5543
  FragIndex	| 1
  FragRMSD	| 0.454

@<TRIPOS>MOLECULE
BindingDB_50151344
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        26.4146   43.5060   14.0414  S     
2    C        27.1705   44.1990   15.4565  C     
3    C        27.9094   44.0020   17.7883  C     
4    N        28.3926   43.9477   20.2294  N     
5    C        28.4207   45.3250   17.7560  C     
6    C        27.3118   43.4408   16.6403  C     
7    O        27.4769   42.8359   13.0582  O     
8    O        25.5083   42.2806   14.4647  O     
9    N        25.3626   44.4927   13.1702  N     
10   C        28.0234   43.1733   19.0234  C     
11   C        29.1074   45.9322   18.9356  C     
12   C        27.6637   45.5185   15.4317  C     
13   C        28.2725   46.0750   16.5694  C     
14   C        29.5111   44.8920   20.0233  C     
15   F        28.8900   46.1753   21.9895  F     
16   C        29.9310   45.5286   21.3731  C     
17   C        25.7864   45.5940   12.3793  C     
18   C        24.7515   45.8837   11.2702  C     
19   C        25.0511   47.2102   10.5207  C     
20   C        23.9056   47.6587    9.5795  C     
21   H        27.5772   44.4833   20.5358  H     
22   H        28.6471   43.2971   20.9741  H     
23   H        26.9665   42.4713   16.6704  H     
24   H        24.4184   44.4328   13.3904  H     
25   H        27.0658   42.6905   19.2390  H     
26   H        28.7697   42.3890   18.8623  H     
27   H        30.0142   46.4338   18.5914  H     
28   H        28.4401   46.6872   19.3545  H     
29   H        27.5966   46.0752   14.5824  H     
30   H        28.6218   47.0313   16.5206  H     
31   H        30.3743   44.3282   19.6523  H     
32   H        30.2867   44.7453   22.0411  H     
33   H        30.7414   46.2403   21.2147  H     
34   H        25.8646   46.4705   13.0301  H     
35   H        26.7634   45.3931   11.9261  H     
36   H        24.7601   45.0662   10.5390  H     
37   H        23.7512   45.9441   11.7037  H     
38   H        25.2170   48.0174   11.2407  H     
39   H        25.9633   47.0931    9.9268  H     
40   H        23.6301   46.8488    8.8965  H     
41   H        24.2257   48.5158    8.9790  H     
42   H        23.0259   47.9463   10.1623  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    1    8 2
     4    1    9 1
     5    2    6 1
     6    2   12 2
     7    3    5 1
     8    3    6 2
     9    3   10 1
    10    4   10 1
    11    4   14 1
    12    5   11 1
    13    5   13 2
    14    9   17 1
    15   11   14 1
    16   12   13 1
    17   14   16 1
    18   15   16 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22    4   21 1
    23    4   22 1
    24    6   23 1
    25    9   24 1
    26   10   25 1
    27   10   26 1
    28   11   27 1
    29   11   28 1
    30   12   29 1
    31   13   30 1
    32   14   31 1
    33   16   32 1
    34   16   33 1
    35   17   34 1
    36   17   35 1
    37   18   36 1
    38   18   37 1
    39   19   38 1
    40   19   39 1
    41   20   40 1
    42   20   41 1
    43   20   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5118
  Crash		| -1.1672
  Polar		| 2.5697
  FragIndex	| 1
  FragRMSD	| 0.729

@<TRIPOS>MOLECULE
BindingDB_50163107
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        26.7162   43.3481   14.0633  S     
2    C        27.3196   44.1431   15.4899  C     
3    C        28.0679   44.0218   17.8198  C     
4    N        29.1391   43.8892   20.0631  N     
5    C        28.3446   45.4145   17.8032  C     
6    C        27.5366   43.4010   16.6690  C     
7    O        27.4222   41.9423   13.8511  O     
8    O        25.1880   42.9845   14.2713  O     
9    N        26.8375   44.2147   12.6200  N     
10   C        28.3121   43.2083   19.0417  C     
11   C        28.8986   46.1103   18.9955  C     
12   C        27.6156   45.5220   15.4689  C     
13   C        28.1270   46.1463   16.6153  C     
14   C        28.7565   45.2989   20.3180  C     
15   F        29.4328   45.2068   22.6334  F     
16   C        29.6315   45.8919   21.4570  C     
17   C        28.0925   44.3961   11.9497  C     
18   C        27.9289   44.2009   10.4210  C     
19   C        27.0559   45.2805    9.7404  C     
20   H        29.0721   43.3407   20.9258  H     
21   H        30.1105   43.8727   19.7507  H     
22   H        27.3272   42.3987   16.6806  H     
23   H        26.0580   44.6880   12.2846  H     
24   H        27.3494   42.9335   19.4763  H     
25   H        28.8346   42.2880   18.7720  H     
26   H        29.9492   46.3223   18.7927  H     
27   H        28.3813   47.0655   19.1264  H     
28   H        27.4578   46.0783   14.6259  H     
29   H        28.3393   47.1486   16.5775  H     
30   H        27.7119   45.3274   20.6382  H     
31   H        30.6909   45.8301   21.1941  H     
32   H        29.3683   46.9376   21.6205  H     
33   H        28.4816   45.3922   12.1592  H     
34   H        28.8435   43.6855   12.3019  H     
35   H        28.9205   44.2158    9.9580  H     
36   H        27.4942   43.2186   10.2361  H     
37   H        26.0331   45.2363   10.1171  H     
38   H        27.0371   45.1082    8.6628  H     
39   H        27.4647   46.2715    9.9319  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    1    8 2
     4    1    9 1
     5    2    6 1
     6    2   12 2
     7    3    5 1
     8    3    6 2
     9    3   10 1
    10    4   10 1
    11    4   14 1
    12    5   11 1
    13    5   13 2
    14    9   17 1
    15   11   14 1
    16   12   13 1
    17   14   16 1
    18   15   16 1
    19   17   18 1
    20   18   19 1
    21    4   20 1
    22    4   21 1
    23    6   22 1
    24    9   23 1
    25   10   24 1
    26   10   25 1
    27   11   26 1
    28   11   27 1
    29   12   28 1
    30   13   29 1
    31   14   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   17   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   19   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.1541
  Crash		| -0.7292
  Polar		| 2.3886
  FragIndex	| 1
  FragRMSD	| 0.233

@<TRIPOS>MOLECULE
BindingDB_50163110
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        26.7323   43.2346   14.1826  S     
2    N        26.5568   44.1112   12.7408  N     
3    C        27.3380   44.0664   15.5932  C     
4    C        28.1153   43.9852   17.9233  C     
5    N        29.1864   43.9188   20.1681  N     
6    C        27.6079   43.3407   16.7719  C     
7    C        28.3205   45.3909   17.9075  C     
8    O        25.3386   42.5754   14.5617  O     
9    O        27.6032   41.9290   13.9190  O     
10   C        28.4160   43.1862   19.1362  C     
11   C        27.5751   45.4560   15.5751  C     
12   S        26.3182   45.9613   10.2039  S     
13   C        28.8432   46.1121   19.0984  C     
14   C        28.0607   46.1102   16.7187  C     
15   C        27.7629   44.4481   12.0187  C     
16   C        25.3687   44.9234   12.5938  C     
17   C        28.7279   45.3050   20.4246  C     
18   F        29.3814   45.2388   22.7514  F     
19   C        27.5336   44.6597   10.5043  C     
20   C        24.9769   45.1713   11.1206  C     
21   C        29.5293   45.9472   21.5839  C     
22   H        29.1409   43.3603   21.0191  H     
23   H        30.1629   43.9555   19.8599  H     
24   H        27.4445   42.3282   16.7917  H     
25   H        27.4745   42.8430   19.5698  H     
26   H        29.0024   42.3066   18.8559  H     
27   H        27.3905   46.0040   14.7361  H     
28   H        29.8933   46.3427   18.9005  H     
29   H        28.3130   47.0557   19.2199  H     
30   H        28.2252   47.1199   16.6788  H     
31   H        28.1930   45.3603   12.4400  H     
32   H        28.5124   43.6601   12.1183  H     
33   H        24.5043   44.4484   13.0666  H     
34   H        25.5212   45.8847   13.0924  H     
35   H        27.6716   45.2659   20.7258  H     
36   H        27.1934   43.7308   10.0390  H     
37   H        28.4734   44.9519   10.0296  H     
38   H        24.1026   45.8267   11.0821  H     
39   H        24.7115   44.2233   10.6454  H     
40   H        30.5925   45.9868   21.3385  H     
41   H        29.1755   46.9615   21.7613  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    8 2
     4    1    9 2
     5    2   15 1
     6    2   16 1
     7    3    6 1
     8    3   11 2
     9    4    6 2
    10    4    7 1
    11    4   10 1
    12    5   10 1
    13    5   17 1
    14    7   13 1
    15    7   14 2
    16   11   14 1
    17   12   19 1
    18   12   20 1
    19   13   17 1
    20   15   19 1
    21   16   20 1
    22   17   21 1
    23   18   21 1
    24    5   22 1
    25    5   23 1
    26    6   24 1
    27   10   25 1
    28   10   26 1
    29   11   27 1
    30   13   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   15   32 1
    35   16   33 1
    36   16   34 1
    37   17   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8831
  Crash		| -1.1472
  Polar		| 2.4017
  FragIndex	| 1
  FragRMSD	| 0.100