@<TRIPOS>MOLECULE
BindingDB_50198309
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.9742   25.2329  108.8563  C     
2    N        39.8012   26.0350  109.4455  N     
3    C        40.9937   25.5739  110.0428  C     
4    C        41.3136   24.1373  109.7834  C     
5    C        40.3723   23.4015  109.1208  C     
6    N        39.2537   23.9713  108.7268  N     
7    C        42.5817   23.6600  110.1775  C     
8    O        43.5085   24.5122  110.6871  O     
9    O        42.9770   22.3696  110.0069  O     
10   S        37.5102   25.8223  108.2277  S     
11   C        40.4949   21.9867  108.7756  C     
12   C        40.9243   25.8756  111.5145  C     
13   C        41.8928   26.6959  112.1427  C     
14   C        41.8722   26.9232  113.5383  C     
15   C        40.8332   26.3613  114.3100  C     
16   C        39.8521   25.5646  113.7018  C     
17   C        39.9020   25.3129  112.3211  C     
18   O        42.8333   27.6634  114.1505  O     
19   C        44.2484   21.8030  110.3426  C     
20   C        44.2809   20.3161  109.9277  C     
21   H        39.6051   26.9511  109.4817  H     
22   H        41.7824   26.1744  109.5738  H     
23   H        38.6345   23.4369  108.2750  H     
24   H        41.3450   21.8301  108.1083  H     
25   H        39.6134   21.5955  108.2627  H     
26   H        40.6275   21.3899  109.6775  H     
27   H        42.6605   27.1010  111.5965  H     
28   H        40.7946   26.5288  115.3224  H     
29   H        39.0881   25.1652  114.2610  H     
30   H        39.1790   24.7259  111.9001  H     
31   H        43.5067   27.8988  113.4778  H     
32   H        45.0440   22.3282  109.8116  H     
33   H        44.4167   21.8916  111.4166  H     
34   H        43.4749   19.7655  110.4142  H     
35   H        45.2373   19.8742  110.2161  H     
36   H        44.1652   20.2314  108.8458  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   10 2
     4    2    3 1
     5    3    4 1
     6    3   12 1
     7    4    5 2
     8    4    7 1
     9    5    6 1
    10    5   11 1
    11    7    8 2
    12    7    9 1
    13    9   19 1
    14   12   13 1
    15   12   17 2
    16   13   14 2
    17   14   15 1
    18   14   18 1
    19   15   16 2
    20   16   17 1
    21   19   20 1
    22    2   21 1
    23    3   22 1
    24    6   23 1
    25   11   24 1
    26   11   25 1
    27   11   26 1
    28   13   27 1
    29   15   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0400
  Crash		| -0.7798
  Polar		| 1.4195
  FragIndex	| 1
  FragRMSD	| 0.093

@<TRIPOS>MOLECULE
BindingDB_50216498
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.8349   25.5828  113.7083  C     
2    C        39.8744   25.3333  112.3254  C     
3    C        40.9117   25.8657  111.5190  C     
4    C        41.9076   26.6582  112.1436  C     
5    C        41.8863   26.8890  113.5349  C     
6    C        40.8413   26.3562  114.3122  C     
7    C        40.9696   25.5646  110.0516  C     
8    N        39.7668   26.0132  109.4718  N     
9    C        38.9482   25.2119  108.8657  C     
10   N        39.2221   23.9470  108.7604  N     
11   C        40.3398   23.3823  109.1710  C     
12   C        41.2966   24.1317  109.7943  C     
13   S        37.4906   25.8015  108.2193  S     
14   C        42.5701   23.6645  110.1774  C     
15   O        43.4772   24.5157  110.7192  O     
16   O        42.8614   27.6091  114.1505  O     
17   C        40.4385   21.9530  108.8867  C     
18   O        42.9755   22.3780  110.0006  O     
19   C        44.2466   21.8078  110.3320  C     
20   C        44.2796   20.3311  109.8991  C     
21   H        39.0795   25.1917  114.2754  H     
22   H        39.1394   24.7559  111.9087  H     
23   H        42.6715   27.0541  111.5893  H     
24   H        40.8168   26.5211  115.3211  H     
25   H        41.7456   26.1663  109.5662  H     
26   H        39.5575   26.9256  109.5219  H     
27   H        38.5998   23.4117  108.3124  H     
28   H        43.5461   27.8078  113.4765  H     
29   H        40.5802   21.3952  109.8143  H     
30   H        41.2760   21.7632  108.2140  H     
31   H        39.5412   21.5538  108.4058  H     
32   H        45.0405   22.3532  109.8159  H     
33   H        44.4113   21.8786  111.4098  H     
34   H        43.4811   19.7748  110.3937  H     
35   H        44.1461   20.2551  108.8183  H     
36   H        45.2393   19.8857  110.1678  H     
@<TRIPOS>BOND
     1    2    3 1
     2   10   11 1
     3    5    6 2
     4   11   12 2
     5   12    7 1
     6    7    3 1
     7    6    1 1
     8    9   13 2
     9    1    2 2
    10   12   14 1
    11    3    4 2
    12   14   15 2
    13    7    8 1
    14    5   16 1
    15   11   17 1
    16    8    9 1
    17   14   18 1
    18    4    5 1
    19   18   19 1
    20    9   10 1
    21   19   20 1
    22    1   21 1
    23    2   22 1
    24    4   23 1
    25    6   24 1
    26    7   25 1
    27    8   26 1
    28   10   27 1
    29   16   28 1
    30   17   29 1
    31   17   30 1
    32   17   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0748
  Crash		| -0.7455
  Polar		| 1.3814
  FragIndex	| 1
  FragRMSD	| 0.065

@<TRIPOS>MOLECULE
BindingDB_50216501
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        40.1843   25.8609  113.9725  C     
2    C        39.8750   25.0883  112.8382  C     
3    C        40.7105   25.0999  111.6947  C     
4    C        41.8432   25.9563  111.7058  C     
5    C        42.1625   26.7170  112.8487  C     
6    C        41.3373   26.6631  113.9848  C     
7    C        40.3455   24.2450  110.5220  C     
8    N        39.2153   24.8545  109.9480  N     
9    C        39.1102   25.0934  108.6826  C     
10   N        40.0903   24.8189  107.8833  N     
11   C        41.1994   24.2011  108.2407  C     
12   C        41.4318   23.8994  109.5565  C     
13   S        37.6326   25.6702  108.0618  S     
14   C        42.5602   23.1989  110.0292  C     
15   O        42.7714   23.0118  111.3548  O     
16   O        43.5020   22.6780  109.1927  O     
17   O        43.2648   27.5089  112.8326  O     
18   C        42.1027   23.9074  107.1355  C     
19   C        44.7262   21.9801  109.4420  C     
20   C        44.5902   20.7465  110.3705  C     
21   O        43.2430   20.2314  110.4466  O     
22   C        42.5901   19.8146  109.2300  C     
23   C        42.7858   18.3075  108.9589  C     
24   S        44.3082   17.9656  108.0384  S     
25   C        43.6289   17.5022  106.5346  C     
26   C        44.0704   18.1035  105.2961  C     
27   O        42.8294   16.5771  106.5255  O     
28   H        39.5697   25.8361  114.7916  H     
29   H        39.0353   24.5053  112.8607  H     
30   H        42.4526   26.0143  110.8847  H     
31   H        41.5646   27.2040  114.8222  H     
32   H        39.9891   23.2822  110.9062  H     
33   H        38.4956   25.0724  110.5031  H     
34   H        40.0061   25.0803  106.9862  H     
35   H        43.4106   27.8050  113.7657  H     
36   H        42.2178   22.8251  107.0283  H     
37   H        43.0762   24.3674  107.3177  H     
38   H        41.7418   24.2911  106.1763  H     
39   H        45.1046   21.6445  108.4703  H     
40   H        45.4655   22.6717  109.8592  H     
41   H        45.2786   19.9581  110.0553  H     
42   H        44.8709   21.0444  111.3811  H     
43   H        41.5231   19.9986  109.3761  H     
44   H        42.9019   20.3982  108.3563  H     
45   H        42.8505   17.7791  109.9172  H     
46   H        41.9171   17.9149  108.4318  H     
47   H        43.6117   17.6154  104.4304  H     
48   H        45.1531   18.0172  105.2047  H     
49   H        43.7934   19.1593  105.2775  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29    1   28 1
    30    2   29 1
    31    4   30 1
    32    6   31 1
    33    7   32 1
    34    8   33 1
    35   10   34 1
    36   17   35 1
    37   18   36 1
    38   18   37 1
    39   18   38 1
    40   19   39 1
    41   19   40 1
    42   20   41 1
    43   20   42 1
    44   22   43 1
    45   22   44 1
    46   23   45 1
    47   23   46 1
    48   26   47 1
    49   26   48 1
    50   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7668
  Crash		| -2.6093
  Polar		| 1.4421
  FragIndex	| 1
  FragRMSD	| 1.297

@<TRIPOS>MOLECULE
BindingDB_50216505
 71 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.3162   15.5207  105.7605  C     
2    C        44.9079   16.6034  105.0838  C     
3    C        44.6334   17.9357  105.4755  C     
4    C        43.7458   18.1517  106.5579  C     
5    C        43.1806   17.0693  107.2526  C     
6    C        43.4592   15.7525  106.8477  C     
7    C        45.2790   19.0915  104.7729  C     
8    N        44.3633   19.5303  103.7967  N     
9    C        43.8803   20.7334  103.7830  C     
10   N        44.3112   21.6239  104.6325  N     
11   C        45.2353   21.4026  105.5473  C     
12   C        45.7467   20.1476  105.7156  C     
13   S        42.5930   21.1073  102.7339  S     
14   C        46.6640   19.7744  106.7132  C     
15   O        47.4167   18.6564  106.5387  O     
16   O        46.7651   20.4376  107.9046  O     
17   O        42.3862   17.3065  108.3223  O     
18   C        45.6814   22.5832  106.2788  C     
19   C        47.5742   20.0932  109.0490  C     
20   C        46.8389   20.2580  110.4076  C     
21   O        45.5480   19.6073  110.5271  O     
22   C        44.3662   20.2207  109.9418  C     
23   C        44.2228   21.7287  110.2400  C     
24   O        42.9974   22.3087  109.7568  O     
25   C        42.6502   23.5947  110.0476  C     
26   C        41.4715   24.1481  109.5674  C     
27   O        43.4913   24.3910  110.7511  O     
28   C        41.2476   24.3674  108.2448  C     
29   N        40.1196   24.9354  107.8542  N     
30   C        39.1234   25.2179  108.6571  C     
31   N        39.2332   25.0073  109.9322  N     
32   C        40.3707   24.4239  110.5239  C     
33   C        42.1992   24.0065  107.1945  C     
34   S        37.6255   25.7358  108.0372  S     
35   C        40.6649   25.2420  111.7463  C     
36   C        39.8162   25.1059  112.8741  C     
37   C        40.0657   25.8217  114.0594  C     
38   C        41.1873   26.6593  114.1512  C     
39   C        42.0243   26.8401  113.0318  C     
40   C        41.7283   26.1733  111.8229  C     
41   O        43.1161   27.6401  113.0923  O     
42   H        44.5213   14.5643  105.4700  H     
43   H        45.5419   16.4123  104.3027  H     
44   H        43.5294   19.1034  106.8622  H     
45   H        43.0477   14.9628  107.3523  H     
46   H        46.1551   18.7620  104.2066  H     
47   H        44.0911   18.9273  103.1301  H     
48   H        43.9213   22.4778  104.5997  H     
49   H        41.4801   17.1494  107.9954  H     
50   H        46.7677   22.6683  106.2349  H     
51   H        45.3663   22.5144  107.3165  H     
52   H        45.2625   23.5084  105.8715  H     
53   H        47.9330   19.0592  108.9784  H     
54   H        48.4540   20.7423  109.0451  H     
55   H        47.4829   19.8207  111.1777  H     
56   H        46.7522   21.3192  110.6663  H     
57   H        44.3718   20.0628  108.8633  H     
58   H        43.4955   19.6949  110.3391  H     
59   H        44.2821   21.8763  111.3238  H     
60   H        45.0788   22.2417  109.7734  H     
61   H        40.0377   25.1771  106.9516  H     
62   H        38.4889   25.1824  110.4715  H     
63   H        40.0362   23.4325  110.8638  H     
64   H        43.1440   24.5249  107.3568  H     
65   H        41.8411   24.2673  106.2005  H     
66   H        42.3786   22.9326  107.2127  H     
67   H        39.0094   24.4726  112.8458  H     
68   H        39.4481   25.7084  114.8642  H     
69   H        41.3928   27.1464  115.0284  H     
70   H        42.3187   26.3475  111.0073  H     
71   H        43.5019   27.5192  113.9859  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   26   28 2
    30   26   32 1
    31   28   29 1
    32   28   33 1
    33   29   30 1
    34   30   31 1
    35   30   34 2
    36   31   32 1
    37   32   35 1
    38   35   36 1
    39   35   40 2
    40   36   37 2
    41   37   38 1
    42   38   39 2
    43   39   40 1
    44   39   41 1
    45    1   42 1
    46    2   43 1
    47    4   44 1
    48    6   45 1
    49    7   46 1
    50    8   47 1
    51   10   48 1
    52   17   49 1
    53   18   50 1
    54   18   51 1
    55   18   52 1
    56   19   53 1
    57   19   54 1
    58   20   55 1
    59   20   56 1
    60   22   57 1
    61   22   58 1
    62   23   59 1
    63   23   60 1
    64   29   61 1
    65   31   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   33   66 1
    70   36   67 1
    71   37   68 1
    72   38   69 1
    73   40   70 1
    74   41   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8986
  Crash		| -2.5917
  Polar		| 2.9459
  FragIndex	| 1
  FragRMSD	| 1.040

@<TRIPOS>MOLECULE
BindingDB_50216508
 58 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.8133   25.8539  114.0588  C     
2    C        39.7476   25.1440  112.8405  C     
3    C        40.7765   25.2626  111.8916  C     
4    C        41.8669   26.1130  112.1738  C     
5    C        41.9718   26.7686  113.4260  C     
6    C        40.9254   26.6575  114.3586  C     
7    C        40.6194   24.5262  110.5751  C     
8    N        39.4479   25.0786  110.0208  N     
9    C        39.3408   25.3850  108.7762  C     
10   N        40.3552   25.2379  107.9860  N     
11   C        41.5540   24.8709  108.3590  C     
12   C        41.7685   24.4570  109.6583  C     
13   S        37.7741   25.7214  108.1700  S     
14   C        42.9815   23.8800  110.0971  C     
15   O        43.9640   24.7249  110.5608  O     
16   O        43.0765   22.5763  110.3287  O     
17   O        43.0516   27.5361  113.6841  O     
18   C        42.5606   24.7309  107.3046  C     
19   C        44.2856   21.8072  110.4819  C     
20   C        44.1623   20.3102  110.0759  C     
21   O        42.8556   19.7248  109.7933  O     
22   C        42.0730   20.0870  108.6688  C     
23   C        40.8447   20.9273  109.1806  C     
24   O        39.7387   21.1033  108.2587  O     
25   C        39.4632   22.4119  107.6473  C     
26   C        38.4338   22.2484  106.5198  C     
27   O        37.1235   22.6748  106.9755  O     
28   C        36.1217   22.6607  105.9526  C     
29   C        35.9768   24.0831  105.4093  C     
30   O        37.2509   24.6466  105.0789  O     
31   H        39.0486   25.7786  114.7327  H     
32   H        38.9000   24.5778  112.6512  H     
33   H        42.6108   26.3060  111.4786  H     
34   H        40.9721   27.1718  115.2349  H     
35   H        40.3809   23.4847  110.8163  H     
36   H        38.6870   25.1744  110.5675  H     
37   H        40.2179   25.3781  107.0726  H     
38   H        43.4567   27.7217  112.8147  H     
39   H        42.1572   25.0283  106.3393  H     
40   H        42.9009   23.6951  107.2194  H     
41   H        43.4082   25.3701  107.5266  H     
42   H        45.1356   22.2847  109.9593  H     
43   H        44.5636   21.8611  111.5369  H     
44   H        44.7677   20.1426  109.1615  H     
45   H        44.6199   19.6971  110.8813  H     
46   H        42.5172   20.7383  107.9628  H     
47   H        41.7347   19.1917  108.1675  H     
48   H        40.4014   20.4193  110.0474  H     
49   H        41.2163   21.9161  109.5035  H     
50   H        39.0998   23.0897  108.4357  H     
51   H        40.4340   22.8065  107.2769  H     
52   H        38.7430   22.8665  105.6522  H     
53   H        38.4063   21.1959  106.1754  H     
54   H        36.3815   21.9933  105.1204  H     
55   H        35.1623   22.3558  106.3741  H     
56   H        35.3717   24.0841  104.5038  H     
57   H        35.4727   24.7199  106.1487  H     
58   H        37.6584   24.8990  105.9323  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31   29   30 1
    32    1   31 1
    33    2   32 1
    34    4   33 1
    35    6   34 1
    36    7   35 1
    37    8   36 1
    38   10   37 1
    39   17   38 1
    40   18   39 1
    41   18   40 1
    42   18   41 1
    43   19   42 1
    44   19   43 1
    45   20   44 1
    46   20   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   25   50 1
    52   25   51 1
    53   26   52 1
    54   26   53 1
    55   28   54 1
    56   28   55 1
    57   29   56 1
    58   29   57 1
    59   30   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7611
  Crash		| -4.1731
  Polar		| 2.2222
  FragIndex	| 1
  FragRMSD	| 1.284