@<TRIPOS>MOLECULE
BindingDB_24055
 59 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        16.1167   15.0038  110.5071  O     
2    C        20.0069   14.7996  108.3985  C     
3    C        19.0354   15.8289  108.6999  C     
4    C        19.6556   13.7094  109.0902  C     
5    N        18.0785   15.2447  109.5912  N     
6    C        18.6400   13.5638  111.3035  C     
7    C        19.5042   14.3411  112.1134  C     
8    C        17.9253   12.5013  111.9091  C     
9    C        18.0780   12.2168  113.2785  C     
10   C        18.9511   12.9899  114.0634  C     
11   C        19.6592   14.0575  113.4828  C     
12   C        21.0986   14.9698  107.5038  C     
13   C        23.1893   14.2248  106.4036  C     
14   C        23.2295   15.3883  105.6231  C     
15   C        22.2340   16.3611  105.7844  C     
16   C        21.1917   16.1523  106.7071  C     
17   C        22.1454   14.0141  107.3270  C     
18   F        22.2418   12.9103  108.0206  F     
19   F        22.2704   17.4535  105.0661  F     
20   C        16.8897   15.7811  109.9455  C     
21   N        16.4376   17.0399  109.7232  N     
22   C        17.3551   18.1637  109.6904  C     
23   C        18.4517   13.8777  109.8532  C     
24   C        15.0133   17.2824  109.4550  C     
25   C        13.2724   17.9962  107.7103  C     
26   C        12.7971   18.4003  110.0891  C     
27   C        14.2826   18.2047  110.4803  C     
28   C        14.7812   17.7945  108.0018  C     
29   N        12.6729   18.8749  108.7129  N     
30   C        12.0826   20.0439  108.3718  C     
31   C        11.5279   21.0106  109.3142  C     
32   O        11.9656   20.3581  107.1867  O     
33   H        19.5535   16.6708  109.1677  H     
34   H        18.5266   16.1346  107.7805  H     
35   H        20.1040   12.8295  109.0534  H     
36   H        20.0225   15.1232  111.7100  H     
37   H        17.2790   11.9314  111.3589  H     
38   H        17.5503   11.4494  113.7025  H     
39   H        19.0565   12.7850  115.0565  H     
40   H        20.2878   14.6248  114.0564  H     
41   H        23.9315   13.5344  106.2916  H     
42   H        23.9896   15.5276  104.9537  H     
43   H        20.4960   16.8987  106.7787  H     
44   H        18.1052   18.0670  110.4773  H     
45   H        16.8665   19.1161  109.8509  H     
46   H        17.8401   18.2350  108.7205  H     
47   H        17.6987   13.2173  109.4036  H     
48   H        14.4500   16.3379  109.4917  H     
49   H        13.1798   18.3604  106.6793  H     
50   H        12.7628   17.0260  107.7384  H     
51   H        12.2654   17.4438  110.1814  H     
52   H        12.3454   19.0700  110.8262  H     
53   H        14.3350   17.7583  111.4736  H     
54   H        14.7293   19.1972  110.5305  H     
55   H        15.2955   18.7460  107.8496  H     
56   H        15.1915   17.0684  107.2898  H     
57   H        10.7307   20.5505  109.9009  H     
58   H        11.1032   21.8821  108.8122  H     
59   H        12.3144   21.3621  109.9824  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   23 1
     7    5   20 1
     8    5   23 1
     9    6    7 2
    10    6    8 1
    11   23    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   21 am
    25   21   22 1
    26   21   24 1
    27   24   27 1
    28   24   28 1
    29   25   28 1
    30   25   29 1
    31   26   27 1
    32   26   29 1
    33   29   30 am
    34   30   31 1
    35   30   32 2
    36    3   33 1
    37    3   34 1
    38    4   35 1
    39    7   36 1
    40    8   37 1
    41    9   38 1
    42   10   39 1
    43   11   40 1
    44   13   41 1
    45   14   42 1
    46   16   43 1
    47   22   44 1
    48   22   45 1
    49   22   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
    54   26   51 1
    55   26   52 1
    56   27   53 1
    57   27   54 1
    58   28   55 1
    59   28   56 1
    60   31   57 1
    61   31   58 1
    62   31   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.8467
  Crash		| -0.6695
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.479

@<TRIPOS>MOLECULE
BindingDB_24056
 51 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        16.1231   14.9354  110.3797  O     
2    C        20.0211   14.7265  108.3134  C     
3    C        19.0344   15.7500  108.5879  C     
4    C        19.7043   13.6546  109.0477  C     
5    N        18.0941   15.1905  109.5113  N     
6    C        18.6387   13.5175  111.2475  C     
7    C        17.8847   12.4760  111.8474  C     
8    C        19.4910   14.2830  112.0808  C     
9    C        19.5994   14.0123  113.4601  C     
10   C        18.8537   12.9635  114.0320  C     
11   C        17.9935   12.2005  113.2276  C     
12   C        21.0879   14.8612  107.3902  C     
13   C        23.3134   14.2483  106.5121  C     
14   C        23.1843   15.1553  105.4570  C     
15   C        22.0259   15.9472  105.3664  C     
16   C        21.0044   15.8040  106.3237  C     
17   C        22.2903   14.0976  107.4707  C     
18   F        22.5428   13.2782  108.4540  F     
19   F        21.9060   16.8253  104.4064  F     
20   C        16.9049   15.7194  109.8460  C     
21   N        16.4557   16.9826  109.6403  N     
22   C        17.3450   18.1256  109.5863  C     
23   C        18.4824   13.8250  109.7891  C     
24   C        15.0365   17.2498  109.4685  C     
25   C        12.7981   17.8761  110.6899  C     
26   C        14.3602   17.9042  110.7119  C     
27   N        12.2047   18.1804  109.3737  N     
28   H        19.5341   16.6196  109.0136  H     
29   H        18.5052   16.0229  107.6717  H     
30   H        20.1710   12.7766  109.0173  H     
31   H        17.2437   11.9125  111.2872  H     
32   H        20.0391   15.0567  111.6903  H     
33   H        20.2214   14.5714  114.0513  H     
34   H        18.9256   12.7656  115.0359  H     
35   H        17.4394   11.4420  113.6399  H     
36   H        24.1841   13.7141  106.5941  H     
37   H        23.9237   15.2563  104.7598  H     
38   H        20.1899   16.4068  106.2223  H     
39   H        18.1213   18.0715  110.3648  H     
40   H        16.7911   19.0693  109.7380  H     
41   H        17.8125   18.1935  108.5954  H     
42   H        17.7406   13.1464  109.3404  H     
43   H        14.9077   17.9206  108.6121  H     
44   H        14.4619   16.3431  109.2179  H     
45   H        12.4472   16.8820  110.9812  H     
46   H        12.4020   18.6103  111.3999  H     
47   H        14.6946   17.3681  111.6096  H     
48   H        14.7136   18.9383  110.8144  H     
49   H        12.5894   19.0633  108.9999  H     
50   H        11.1814   18.2702  109.4786  H     
51   H        12.4106   17.4045  108.7249  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   23 1
     7    5   20 1
     8    5   23 1
     9    6    7 2
    10    6    8 1
    11   23    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   21 am
    25   21   22 1
    26   21   24 1
    27   24   26 1
    28   25   26 1
    29   25   27 1
    30    3   28 1
    31    3   29 1
    32    4   30 1
    33    7   31 1
    34    8   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   13   36 1
    39   14   37 1
    40   16   38 1
    41   22   39 1
    42   22   40 1
    43   22   41 1
    44   23   42 1
    45   24   43 1
    46   24   44 1
    47   25   45 1
    48   25   46 1
    49   26   47 1
    50   26   48 1
    51   27   49 1
    52   27   50 1
    53   27   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0294
  Crash		| -0.5938
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.404

@<TRIPOS>MOLECULE
BindingDB_24057
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        15.9900   14.8222  110.2528  O     
2    C        19.8435   14.4950  108.0882  C     
3    C        18.8716   15.5394  108.3354  C     
4    C        19.4836   13.4328  108.8174  C     
5    N        17.9079   14.9942  109.2399  N     
6    C        18.5653   13.4767  111.0640  C     
7    C        17.9557   12.4205  111.7848  C     
8    C        19.4133   14.3707  111.7697  C     
9    C        19.6432   14.2091  113.1478  C     
10   C        19.0388   13.1476  113.8450  C     
11   C        18.1907   12.2590  113.1637  C     
12   C        21.0036   14.6632  107.2796  C     
13   C        23.3576   14.2117  106.6624  C     
14   C        23.3106   15.1892  105.6598  C     
15   C        22.1267   15.9028  105.4402  C     
16   C        20.9950   15.6384  106.2338  C     
17   C        22.2255   13.9479  107.4592  C     
18   F        22.3960   13.0397  108.3809  F     
19   F        22.0793   16.8149  104.5032  F     
20   C        16.7684   15.5807  109.6792  C     
21   C        18.3024   13.6504  109.5991  C     
22   C        15.5177   17.0357  108.0856  C     
23   C        15.2153   17.3509  110.5754  C     
24   C        16.2622   16.9745  109.4602  C     
25   C        17.3571   18.1091  109.4734  C     
26   N        18.2154   18.1061  110.6628  N     
27   H        19.3959   16.3829  108.7814  H     
28   H        18.3888   15.8221  107.4016  H     
29   H        19.9509   12.5576  108.8458  H     
30   H        17.3277   11.7650  111.3122  H     
31   H        19.8567   15.1559  111.2823  H     
32   H        20.2548   14.8624  113.6446  H     
33   H        19.2107   13.0262  114.8401  H     
34   H        17.7420   11.4916  113.6712  H     
35   H        24.2276   13.7026  106.8210  H     
36   H        24.1437   15.3885  105.1036  H     
37   H        20.1554   16.1905  106.0248  H     
38   H        17.5405   12.9437  109.2418  H     
39   H        16.1979   16.8280  107.2604  H     
40   H        15.0948   18.0301  107.9248  H     
41   H        14.7005   16.3113  108.0497  H     
42   H        14.3343   16.6988  110.5467  H     
43   H        14.8567   18.3785  110.4656  H     
44   H        15.6656   17.2507  111.5699  H     
45   H        17.9903   18.0544  108.5867  H     
46   H        16.8781   19.0912  109.4377  H     
47   H        17.6591   18.3765  111.4738  H     
48   H        18.9642   18.7855  110.5303  H     
49   H        18.6172   17.1834  110.8178  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   21 1
     7    5   20 am
     8    5   21 1
     9    6    7 2
    10    6    8 1
    11   21    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   24 1
    25   22   24 1
    26   23   24 1
    27   24   25 1
    28   25   26 1
    29    3   27 1
    30    3   28 1
    31    4   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   16   37 1
    40   21   38 1
    41   22   39 1
    42   22   40 1
    43   22   41 1
    44   23   42 1
    45   23   43 1
    46   23   44 1
    47   25   45 1
    48   25   46 1
    49   26   47 1
    50   26   48 1
    51   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.4882
  Crash		| -1.5402
  Polar		| 0.0027
  FragIndex	| 1
  FragRMSD	| 0.292

@<TRIPOS>MOLECULE
BindingDB_50181135
 56 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.1525   14.8224  105.6580  C     
2    C        22.0085   15.6074  105.4420  C     
3    C        20.9122   15.5135  106.3234  C     
4    C        20.9313   14.6348  107.4481  C     
5    C        22.1137   13.8689  107.6573  C     
6    C        23.2054   13.9625  106.7680  C     
7    C        19.8219   14.5635  108.3085  C     
8    C        18.9624   15.6843  108.6065  C     
9    N        17.9628   15.1452  109.4924  N     
10   C        18.2091   13.7612  109.7643  C     
11   C        19.3887   13.5022  108.9916  C     
12   C        18.3861   13.4860  111.2168  C     
13   C        19.3606   14.1778  111.9780  C     
14   C        19.5267   13.9127  113.3557  C     
15   C        18.7201   12.9537  113.9943  C     
16   C        17.7298   12.2753  113.2575  C     
17   C        17.5776   12.5287  111.8786  C     
18   C        16.8342   15.7969  109.8318  C     
19   O        15.8541   15.1008  110.0896  O     
20   F        22.2800   13.1066  108.6979  F     
21   F        21.9675   16.4298  104.4265  F     
22   O        16.9409   11.3843  113.9181  O     
23   N        16.6685   17.1296  109.9203  N     
24   C        17.7923   17.9754  110.2992  C     
25   C        15.3808   17.8111  109.6751  C     
26   C        14.9460   17.7630  108.1707  C     
27   C        13.6900   18.6320  107.9313  C     
28   N        12.5756   18.2445  108.8394  N     
29   C        12.9133   18.2269  110.2813  C     
30   C        14.1811   17.3690  110.5680  C     
31   H        23.9447   14.8795  105.0093  H     
32   H        20.0968   16.0922  106.1186  H     
33   H        24.0508   13.4161  106.9289  H     
34   H        19.5845   16.4508  109.0792  H     
35   H        18.4739   16.0770  107.7022  H     
36   H        17.4166   13.1498  109.3229  H     
37   H        19.8113   12.6166  108.9474  H     
38   H        19.9547   14.8884  111.5433  H     
39   H        20.2309   14.4235  113.8914  H     
40   H        18.8452   12.7658  114.9769  H     
41   H        16.8503   12.0213  111.3637  H     
42   H        16.1461   11.2169  113.3627  H     
43   H        18.5295   17.4327  110.8844  H     
44   H        17.4889   18.8180  110.9399  H     
45   H        18.2614   18.4014  109.4051  H     
46   H        15.4908   18.8944  109.8935  H     
47   H        15.7659   18.1348  107.5338  H     
48   H        14.7332   16.7253  107.8765  H     
49   H        13.9246   19.6888  108.1027  H     
50   H        13.3536   18.5178  106.8914  H     
51   H        11.7930   18.8985  108.6992  H     
52   H        12.2692   17.3036  108.5684  H     
53   H        13.0589   19.2547  110.6242  H     
54   H        12.0644   17.8006  110.8217  H     
55   H        13.9289   16.3291  110.3701  H     
56   H        14.4515   17.4682  111.6174  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   21 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   20 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 1
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   22 1
    24   18   19 2
    25   18   23 am
    26   23   24 1
    27   23   25 1
    28   25   26 1
    29   25   30 1
    30   26   27 1
    31   27   28 1
    32   28   29 1
    33   29   30 1
    34    1   31 1
    35    3   32 1
    36    6   33 1
    37    8   34 1
    38    8   35 1
    39   10   36 1
    40   11   37 1
    41   13   38 1
    42   14   39 1
    43   15   40 1
    44   17   41 1
    45   22   42 1
    46   24   43 1
    47   24   44 1
    48   24   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   27   50 1
    54   28   51 1
    55   28   52 1
    56   29   53 1
    57   29   54 1
    58   30   55 1
    59   30   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0966
  Crash		| -1.5125
  Polar		| 0.4901
  FragIndex	| 1
  FragRMSD	| 0.265

@<TRIPOS>MOLECULE
BindingDB_50181136
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.1495   15.1325  105.5926  C     
2    C        21.9905   15.9124  105.4284  C     
3    C        20.9251   15.7900  106.3394  C     
4    C        20.9756   14.8843  107.4403  C     
5    C        22.1746   14.1252  107.5941  C     
6    C        23.2378   14.2480  106.6777  C     
7    C        19.8818   14.7587  108.3115  C     
8    C        18.9710   15.8259  108.6523  C     
9    N        18.0131   15.2493  109.5653  N     
10   C        18.3464   13.8646  109.7845  C     
11   C        19.4962   13.6529  108.9557  C     
12   C        18.6420   13.5438  111.2178  C     
13   C        18.0351   12.4339  111.8519  C     
14   C        18.2740   12.1615  113.2122  C     
15   C        19.1304   12.9861  113.9546  C     
16   C        19.7515   14.0858  113.3388  C     
17   C        19.5023   14.3667  111.9829  C     
18   C        16.8941   15.8399  110.0377  C     
19   O        16.0909   15.0473  110.5687  O     
20   F        22.3799   13.3355  108.6127  F     
21   F        21.9250   16.7611  104.4365  F     
22   O        20.5832   14.8912  114.0332  O     
23   N        16.4961   17.1320  110.0364  N     
24   C        17.3956   18.2410  109.7515  C     
25   C        15.1316   17.4734  110.4253  C     
26   H        23.9273   15.2136  104.9335  H     
27   H        20.0981   16.3646  106.1734  H     
28   H        24.0926   13.6960  106.7992  H     
29   H        19.5508   16.6105  109.1325  H     
30   H        18.4540   16.1806  107.7643  H     
31   H        17.5428   13.2209  109.3869  H     
32   H        19.9102   12.7592  108.8435  H     
33   H        17.4016   11.8195  111.3342  H     
34   H        17.8120   11.3736  113.6633  H     
35   H        19.2898   12.7981  114.9458  H     
36   H        19.9530   15.1785  111.5504  H     
37   H        21.3987   14.3643  114.1485  H     
38   H        18.2706   18.1897  110.3972  H     
39   H        16.9489   19.2253  109.9264  H     
40   H        17.6893   18.2479  108.7016  H     
41   H        14.4214   16.9196  109.7994  H     
42   H        14.8776   18.5368  110.3135  H     
43   H        14.9419   17.2052  111.4725  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   21 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   20 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 1
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   22 1
    24   18   19 2
    25   18   23 am
    26   23   24 1
    27   23   25 1
    28    1   26 1
    29    3   27 1
    30    6   28 1
    31    8   29 1
    32    8   30 1
    33   10   31 1
    34   11   32 1
    35   13   33 1
    36   14   34 1
    37   15   35 1
    38   17   36 1
    39   22   37 1
    40   24   38 1
    41   24   39 1
    42   24   40 1
    43   25   41 1
    44   25   42 1
    45   25   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7370
  Crash		| -1.0768
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.321

@<TRIPOS>MOLECULE
BindingDB_50181142
 47 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.2878   15.0371  105.9221  C     
2    C        22.0661   15.6369  105.5904  C     
3    C        20.9164   15.3574  106.3527  C     
4    C        20.9508   14.4849  107.4759  C     
5    C        22.2133   13.9107  107.8036  C     
6    C        23.3589   14.1784  107.0274  C     
7    C        19.7809   14.2590  108.2360  C     
8    C        18.6337   15.1350  108.2497  C     
9    N        17.7698   14.6098  109.2623  N     
10   C        18.2663   13.3460  109.7431  C     
11   C        19.5144   13.2212  109.0361  C     
12   C        18.4636   13.2315  111.2261  C     
13   C        19.4112   14.0249  111.9184  C     
14   C        19.5475   13.9317  113.3160  C     
15   C        18.7343   13.0499  114.0473  C     
16   C        17.7787   12.2608  113.3832  C     
17   C        17.6549   12.3474  111.9818  C     
18   C        16.7042   15.2769  109.7410  C     
19   O        16.1686   14.8850  110.7711  O     
20   F        22.3978   13.1694  108.8621  F     
21   F        22.0063   16.4649  104.5829  F     
22   O        16.9802   11.4359  114.1112  O     
23   N        16.3266   16.4806  109.2901  N     
24   C        15.9102   16.6619  107.9223  C     
25   C        16.3560   17.6354  110.1649  C     
26   C        17.8033   18.0666  110.5169  C     
27   O        18.6298   16.9477  110.8072  O     
28   H        24.1257   15.2352  105.3723  H     
29   H        20.0438   15.8060  106.0630  H     
30   H        24.2588   13.7658  107.2739  H     
31   H        18.9267   16.1552  108.4977  H     
32   H        18.1395   15.1096  107.2767  H     
33   H        17.5948   12.5621  109.3762  H     
34   H        20.0982   12.4246  109.1407  H     
35   H        20.0098   14.6771  111.4066  H     
36   H        20.2359   14.5112  113.8020  H     
37   H        18.8314   12.9926  115.0640  H     
38   H        16.9505   11.7695  111.5151  H     
39   H        16.2176   11.1939  113.5426  H     
40   H        15.8388   15.7214  107.3719  H     
41   H        16.6102   17.3167  107.4017  H     
42   H        14.9190   17.1195  107.8969  H     
43   H        15.8687   18.4997  109.7014  H     
44   H        15.8040   17.4256  111.0854  H     
45   H        18.2780   18.6272  109.7032  H     
46   H        17.7791   18.6951  111.4031  H     
47   H        19.3682   17.3063  111.3424  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   21 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   20 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 1
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   22 1
    24   18   19 2
    25   18   23 am
    26   23   24 1
    27   23   25 1
    28   25   26 1
    29   26   27 1
    30    1   28 1
    31    3   29 1
    32    6   30 1
    33    8   31 1
    34    8   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   15   37 1
    40   17   38 1
    41   22   39 1
    42   24   40 1
    43   24   41 1
    44   24   42 1
    45   25   43 1
    46   25   44 1
    47   26   45 1
    48   26   46 1
    49   27   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5753
  Crash		| -1.8214
  Polar		| 0.5345
  FragIndex	| 1
  FragRMSD	| 1.273

@<TRIPOS>MOLECULE
BindingDB_50209227
 60 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.0183   15.8799  106.4463  C     
2    C        21.0622   14.9709  107.5353  C     
3    C        22.2228   14.1522  107.6640  C     
4    C        23.2790   14.2536  106.7347  C     
5    C        23.2066   15.1564  105.6605  C     
6    C        22.0756   15.9793  105.5268  C     
7    F        22.0096   16.8300  104.5396  F     
8    F        22.4103   13.3376  108.6697  F     
9    C        19.9629   14.8775  108.4108  C     
10   C        19.0138   15.9309  108.6924  C     
11   N        18.0739   15.3621  109.6095  N     
12   C        18.3544   13.9433  109.7916  C     
13   C        19.5699   13.7763  109.0411  C     
14   C        16.9844   15.9700  110.1585  C     
15   C        18.6656   13.5905  111.2379  C     
16   C        18.1341   12.4447  111.8830  C     
17   C        18.3860   12.1742  113.2388  C     
18   C        19.2037   13.0290  113.9870  C     
19   C        19.7671   14.1575  113.3768  C     
20   C        19.5049   14.4323  112.0197  C     
21   C        17.2206   13.0698  109.1031  C     
22   C        16.3680   13.6639  107.9237  C     
23   C        17.0218   13.6558  106.5204  C     
24   N        16.6992   12.4419  105.7340  N     
25   O        16.3279   15.2468  110.9063  O     
26   N        16.5074   17.2343  110.0064  N     
27   C        17.1589   18.2997  109.2479  C     
28   C        15.1854   17.5542  110.5433  C     
29   C        15.5652   12.4591  104.7660  C     
30   C        14.2572   13.2141  105.1326  C     
31   H        20.2136   16.4909  106.2956  H     
32   H        24.1137   13.6640  106.8328  H     
33   H        23.9812   15.2265  104.9973  H     
34   H        19.5476   16.7677  109.1434  H     
35   H        18.5076   16.2299  107.7739  H     
36   H        20.0058   12.8882  108.9396  H     
37   H        17.5647   11.7699  111.3720  H     
38   H        17.9821   11.3440  113.6732  H     
39   H        19.3847   12.8216  114.9673  H     
40   H        20.3730   14.7706  113.9228  H     
41   H        19.9431   15.2616  111.6098  H     
42   H        17.6277   12.1140  108.7757  H     
43   H        16.4926   12.8274  109.8794  H     
44   H        15.4646   13.0583  107.8599  H     
45   H        16.0418   14.6747  108.1480  H     
46   H        16.7187   14.5400  105.9511  H     
47   H        18.1002   13.6907  106.6151  H     
48   H        17.5341   12.2177  105.1843  H     
49   H        16.5391   11.6648  106.3888  H     
50   H        18.1355   18.5190  109.6706  H     
51   H        16.6381   19.2554  109.2659  H     
52   H        17.2518   18.0346  108.1937  H     
53   H        14.4322   16.9309  110.0439  H     
54   H        14.8737   18.5907  110.4412  H     
55   H        15.1616   17.3394  111.6148  H     
56   H        15.9330   12.8771  103.8167  H     
57   H        15.2720   11.4107  104.5763  H     
58   H        13.7533   12.7420  105.9824  H     
59   H        13.5704   13.1985  104.2770  H     
60   H        14.4769   14.2562  105.3677  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   29 1
    30   26   27 1
    31   26   28 1
    32   29   30 1
    33    1   31 1
    34    4   32 1
    35    5   33 1
    36   10   34 1
    37   10   35 1
    38   13   36 1
    39   16   37 1
    40   17   38 1
    41   18   39 1
    42   19   40 1
    43   20   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   24   48 1
    51   24   49 1
    52   27   50 1
    53   27   51 1
    54   27   52 1
    55   28   53 1
    56   28   54 1
    57   28   55 1
    58   29   56 1
    59   29   57 1
    60   30   58 1
    61   30   59 1
    62   30   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.0239
  Crash		| -1.8479
  Polar		| 3.0521
  FragIndex	| 1
  FragRMSD	| 0.451

@<TRIPOS>MOLECULE
BindingDB_50209228
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.0709   16.0209  106.3847  C     
2    C        21.1493   15.1307  107.4949  C     
3    C        22.2869   14.2742  107.5699  C     
4    C        23.2570   14.2704  106.5427  C     
5    C        23.1252   15.1236  105.4407  C     
6    C        22.0476   16.0206  105.3756  C     
7    F        21.9273   16.8138  104.3501  F     
8    F        22.5052   13.4817  108.5892  F     
9    C        20.0898   15.0579  108.4197  C     
10   C        19.0463   16.0356  108.6406  C     
11   N        18.1076   15.4103  109.5320  N     
12   C        18.4535   13.9954  109.6734  C     
13   C        19.7748   13.9545  109.1027  C     
14   C        17.0007   15.9734  110.0817  C     
15   C        18.6426   13.5628  111.1111  C     
16   C        19.5107   14.2906  111.9824  C     
17   C        19.6587   13.9527  113.3403  C     
18   C        18.9489   12.8470  113.8583  C     
19   C        18.1137   12.0845  113.0142  C     
20   C        17.9771   12.4272  111.6544  C     
21   C        17.5696   13.1346  108.6666  C     
22   C        17.4060   13.6022  107.1974  C     
23   C        16.5185   12.6627  106.3394  C     
24   N        16.4494   13.0830  104.9220  N     
25   O        16.4070   15.2424  110.8578  O     
26   N        16.4712   17.2166  109.9519  N     
27   C        15.1182   17.4618  110.4270  C     
28   C        17.1744   18.3354  109.3675  C     
29   H        20.2830   16.6638  106.2703  H     
30   H        24.0531   13.6309  106.5838  H     
31   H        23.8035   15.0789  104.6762  H     
32   H        19.5066   16.9193  109.0844  H     
33   H        18.5396   16.2746  107.7035  H     
34   H        20.2862   13.1038  109.0451  H     
35   H        20.0504   15.0949  111.6411  H     
36   H        20.2778   14.5068  113.9480  H     
37   H        19.0589   12.5911  114.8421  H     
38   H        17.6030   11.2809  113.3994  H     
39   H        17.3874   11.8345  111.0655  H     
40   H        18.0091   12.1266  108.6057  H     
41   H        16.5600   13.0097  109.0829  H     
42   H        16.9609   14.6014  107.2203  H     
43   H        18.3729   13.6782  106.6920  H     
44   H        16.8946   11.6298  106.3721  H     
45   H        15.4973   12.6864  106.7351  H     
46   H        16.0030   14.0100  104.8684  H     
47   H        15.8817   12.4104  104.4002  H     
48   H        17.3879   13.1166  104.5110  H     
49   H        14.4193   16.8112  109.8954  H     
50   H        14.7558   18.4757  110.2653  H     
51   H        15.0421   17.2590  111.5012  H     
52   H        18.0898   18.5308  109.9331  H     
53   H        16.6087   19.2651  109.3783  H     
54   H        17.4026   18.1627  108.3161  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   26   27 1
    30   26   28 1
    31    1   29 1
    32    4   30 1
    33    5   31 1
    34   10   32 1
    35   10   33 1
    36   13   34 1
    37   16   35 1
    38   17   36 1
    39   18   37 1
    40   19   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
    44   22   42 1
    45   22   43 1
    46   23   44 1
    47   23   45 1
    48   24   46 1
    49   24   47 1
    50   24   48 1
    51   27   49 1
    52   27   50 1
    53   27   51 1
    54   28   52 1
    55   28   53 1
    56   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6280
  Crash		| -1.2278
  Polar		| 1.6482
  FragIndex	| 1
  FragRMSD	| 0.441

@<TRIPOS>MOLECULE
BindingDB_50209229
 60 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.9888   15.8441  106.3815  C     
2    C        21.0716   14.9429  107.4739  C     
3    C        22.2503   14.1537  107.5912  C     
4    C        23.2870   14.2563  106.6390  C     
5    C        23.1706   15.1460  105.5594  C     
6    C        22.0220   15.9402  105.4300  C     
7    F        21.9169   16.7648  104.4225  F     
8    F        22.4430   13.3397  108.5981  F     
9    C        20.0036   14.8499  108.3847  C     
10   C        19.0386   15.8851  108.6616  C     
11   N        18.1751   15.3451  109.6717  N     
12   C        18.4153   13.9136  109.7976  C     
13   C        19.6728   13.7673  109.0887  C     
14   C        17.1968   16.0071  110.3401  C     
15   C        18.6755   13.5123  111.2409  C     
16   C        18.0369   12.4092  111.8615  C     
17   C        18.2144   12.1341  113.2341  C     
18   C        19.0455   12.9484  114.0222  C     
19   C        19.6796   14.0564  113.4393  C     
20   C        19.5028   14.3279  112.0683  C     
21   C        17.3404   13.1066  108.9325  C     
22   C        16.3996   13.8327  107.8980  C     
23   C        16.7869   13.7271  106.3919  C     
24   N        16.5693   12.4116  105.7336  N     
25   O        16.7122   15.3989  111.2976  O     
26   N        16.6232   17.2050  110.0883  N     
27   C        17.2921   18.2812  109.4019  C     
28   C        15.2255   17.4046  110.4474  C     
29   C        15.3933   12.2971  104.8336  C     
30   C        14.8251   10.8557  104.7880  C     
31   F        15.3959   10.0493  105.7517  F     
32   F        13.4630   10.8722  105.0009  F     
33   H        20.1652   16.4355  106.2475  H     
34   H        24.1338   13.6900  106.7306  H     
35   H        23.9255   15.2210  104.8713  H     
36   H        19.5703   16.7633  109.0348  H     
37   H        18.4570   16.1150  107.7674  H     
38   H        20.1453   12.8949  109.0177  H     
39   H        17.4028   11.8110  111.3331  H     
40   H        17.7369   11.3354  113.6606  H     
41   H        19.1677   12.7480  115.0187  H     
42   H        20.2580   14.6727  114.0167  H     
43   H        19.9586   15.1595  111.6826  H     
44   H        17.8572   12.3248  108.3540  H     
45   H        16.7127   12.5593  109.6391  H     
46   H        15.3786   13.4698  108.0180  H     
47   H        16.3465   14.8910  108.0904  H     
48   H        16.2188   14.4720  105.8200  H     
49   H        17.8405   13.9921  106.2542  H     
50   H        17.4006   12.2269  105.1546  H     
51   H        16.5147   11.6820  106.4494  H     
52   H        18.2427   18.5016  109.8854  H     
53   H        16.7215   19.2094  109.4075  H     
54   H        17.4445   18.0416  108.3543  H     
55   H        14.6140   16.6751  109.9114  H     
56   H        14.8295   18.3934  110.1980  H     
57   H        15.0631   17.2555  111.5164  H     
58   H        14.6065   12.9758  105.1778  H     
59   H        15.6701   12.5834  103.8105  H     
60   H        15.0167   10.4111  103.8058  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   29 1
    30   26   27 1
    31   26   28 1
    32   29   30 1
    33   30   31 1
    34   30   32 1
    35    1   33 1
    36    4   34 1
    37    5   35 1
    38   10   36 1
    39   10   37 1
    40   13   38 1
    41   16   39 1
    42   17   40 1
    43   18   41 1
    44   19   42 1
    45   20   43 1
    46   21   44 1
    47   21   45 1
    48   22   46 1
    49   22   47 1
    50   23   48 1
    51   23   49 1
    52   24   50 1
    53   24   51 1
    54   27   52 1
    55   27   53 1
    56   27   54 1
    57   28   55 1
    58   28   56 1
    59   28   57 1
    60   29   58 1
    61   29   59 1
    62   30   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.0914
  Crash		| -1.8169
  Polar		| 3.0713
  FragIndex	| 1
  FragRMSD	| 0.461

@<TRIPOS>MOLECULE
BindingDB_50209230
 57 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.2874   16.1282  106.5316  C     
2    C        21.2894   15.0724  107.4884  C     
3    C        22.4241   14.2077  107.4791  C     
4    C        23.4423   14.3487  106.5164  C     
5    C        23.3708   15.3582  105.5456  C     
6    C        22.3025   16.2656  105.5684  C     
7    F        22.2483   17.2365  104.6959  F     
8    F        22.6340   13.2926  108.3932  F     
9    C        20.1812   14.9099  108.3563  C     
10   C        19.1321   15.8879  108.5792  C     
11   N        18.1351   15.2364  109.4027  N     
12   C        18.5116   13.8399  109.6029  C     
13   C        19.8149   13.7819  108.9768  C     
14   C        17.0083   15.7919  109.9202  C     
15   C        18.6767   13.5145  111.0822  C     
16   C        19.4957   14.3443  111.8951  C     
17   C        19.6713   14.1012  113.2725  C     
18   C        18.9954   13.0318  113.8888  C     
19   C        18.1565   12.2122  113.1189  C     
20   C        17.9976   12.4486  111.7351  C     
21   C        17.5858   12.8592  108.7817  C     
22   C        17.5360   12.9453  107.2194  C     
23   C        16.2782   13.5957  106.5545  C     
24   N        15.0223   13.1295  107.1831  N     
25   O        16.3244   15.0139  110.5905  O     
26   N        16.5097   17.0571  109.8570  N     
27   C        17.0488   18.1082  109.0206  C     
28   C        15.3308   17.4102  110.6577  C     
29   C        16.2700   13.2889  105.0148  C     
30   F        15.5657   12.1353  104.7273  F     
31   F        15.7012   14.3222  104.3028  F     
32   H        20.5376   16.8225  106.5104  H     
33   H        24.2542   13.7280  106.5200  H     
34   H        24.1170   15.4631  104.8541  H     
35   H        19.5559   16.7540  109.0859  H     
36   H        18.6758   16.1702  107.6266  H     
37   H        20.3251   12.9309  108.9110  H     
38   H        19.9792   15.1512  111.4794  H     
39   H        20.2861   14.7083  113.8228  H     
40   H        19.1108   12.8718  114.8956  H     
41   H        17.6574   11.4457  113.5829  H     
42   H        17.3636   11.8238  111.2260  H     
43   H        17.9096   11.8429  109.0339  H     
44   H        16.5578   12.9511  109.1463  H     
45   H        18.4250   13.4744  106.8409  H     
46   H        17.6113   11.9198  106.8261  H     
47   H        16.3465   14.6885  106.6770  H     
48   H        15.1539   12.1521  107.4763  H     
49   H        14.2430   13.1971  106.4887  H     
50   H        14.8206   13.7228  108.0012  H     
51   H        18.0389   18.3986  109.3717  H     
52   H        16.4445   19.0208  109.0061  H     
53   H        17.0880   17.7538  107.9926  H     
54   H        14.4599   16.8343  110.3094  H     
55   H        15.0548   18.4741  110.6259  H     
56   H        15.5167   17.1672  111.7155  H     
57   H        17.2996   13.1416  104.6528  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   23   29 1
    30   26   27 1
    31   26   28 1
    32   29   30 1
    33   29   31 1
    34    1   32 1
    35    4   33 1
    36    5   34 1
    37   10   35 1
    38   10   36 1
    39   13   37 1
    40   16   38 1
    41   17   39 1
    42   18   40 1
    43   19   41 1
    44   20   42 1
    45   21   43 1
    46   21   44 1
    47   22   45 1
    48   22   46 1
    49   23   47 1
    50   24   48 1
    51   24   49 1
    52   24   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
    56   28   54 1
    57   28   55 1
    58   28   56 1
    59   29   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9218
  Crash		| -2.1734
  Polar		| 2.7651
  FragIndex	| 1
  FragRMSD	| 0.514

@<TRIPOS>MOLECULE
BindingDB_50209231
 60 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.0263   15.9202  106.4775  C     
2    C        21.0763   14.9775  107.5401  C     
3    C        22.2373   14.1499  107.6194  C     
4    C        23.2726   14.2569  106.6644  C     
5    C        23.1774   15.1811  105.6115  C     
6    C        22.0515   16.0154  105.5191  C     
7    F        21.9626   16.8801  104.5422  F     
8    F        22.4276   13.2986  108.5890  F     
9    C        19.9949   14.8814  108.4453  C     
10   C        19.0479   15.9231  108.7612  C     
11   N        18.0947   15.3393  109.6692  N     
12   C        18.3898   13.9181  109.8388  C     
13   C        19.6146   13.7738  109.0876  C     
14   C        17.0051   15.9538  110.2044  C     
15   C        18.7145   13.5820  111.2867  C     
16   C        18.1922   12.4416  111.9602  C     
17   C        18.4536   12.1898  113.3221  C     
18   C        19.2920   13.0509  114.0475  C     
19   C        19.8526   14.1685  113.4103  C     
20   C        19.5702   14.4226  112.0534  C     
21   C        17.2675   13.0122  109.1676  C     
22   C        16.3979   13.5699  107.9983  C     
23   C        17.0336   13.5604  106.5780  C     
24   N        16.6487   12.4105  105.7193  N     
25   O        16.2977   15.2260  110.8885  O     
26   N        16.5636   17.2345  110.0991  N     
27   C        15.1771   17.5552  110.4070  C     
28   C        17.4128   18.3319  109.6771  C     
29   C        15.4812   12.5337  104.8054  C     
30   C        15.5464   13.6601  103.7361  C     
31   F        14.5541   13.4844  102.8058  F     
32   F        15.3620   14.8987  104.3009  F     
33   F        16.7537   13.6315  103.0843  F     
34   H        20.2189   16.5352  106.3563  H     
35   H        24.1023   13.6637  106.7353  H     
36   H        23.9296   15.2511  104.9236  H     
37   H        19.5927   16.7442  109.2281  H     
38   H        18.5338   16.2511  107.8592  H     
39   H        20.0756   12.8949  108.9924  H     
40   H        17.6053   11.7602  111.4755  H     
41   H        18.0435   11.3719  113.7767  H     
42   H        19.4897   12.8534  115.0265  H     
43   H        20.4715   14.7878  113.9367  H     
44   H        19.9994   15.2476  111.6258  H     
45   H        17.7085   12.0651  108.8479  H     
46   H        16.5450   12.7651  109.9471  H     
47   H        15.4682   12.9967  107.9614  H     
48   H        16.0925   14.5920  108.2297  H     
49   H        16.7862   14.4890  106.0641  H     
50   H        18.1183   13.5442  106.6613  H     
51   H        17.4691   12.2002  105.1446  H     
52   H        16.4800   11.6108  106.3246  H     
53   H        14.5197   16.9617  109.7689  H     
54   H        14.9077   18.5970  110.2501  H     
55   H        14.9519   17.3239  111.4498  H     
56   H        18.3189   18.3626  110.2885  H     
57   H        16.9423   19.3089  109.7809  H     
58   H        17.6797   18.2365  108.6265  H     
59   H        15.3841   11.5791  104.2771  H     
60   H        14.5697   12.6462  105.4027  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   29 1
    30   26   27 1
    31   26   28 1
    32   29   30 1
    33   30   31 1
    34   30   32 1
    35   30   33 1
    36    1   34 1
    37    4   35 1
    38    5   36 1
    39   10   37 1
    40   10   38 1
    41   13   39 1
    42   16   40 1
    43   17   41 1
    44   18   42 1
    45   19   43 1
    46   20   44 1
    47   21   45 1
    48   21   46 1
    49   22   47 1
    50   22   48 1
    51   23   49 1
    52   23   50 1
    53   24   51 1
    54   24   52 1
    55   27   53 1
    56   27   54 1
    57   27   55 1
    58   28   56 1
    59   28   57 1
    60   28   58 1
    61   29   59 1
    62   29   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.4797
  Crash		| -1.8828
  Polar		| 2.9501
  FragIndex	| 1
  FragRMSD	| 0.390

@<TRIPOS>MOLECULE
BindingDB_50209232
 60 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.1631   16.0238  106.3320  C     
2    C        21.2372   15.0948  107.4122  C     
3    C        22.3964   14.2653  107.4681  C     
4    C        23.3879   14.3298  106.4707  C     
5    C        23.2576   15.2230  105.3941  C     
6    C        22.1535   16.0813  105.3337  C     
7    F        22.0438   16.9306  104.3472  F     
8    F        22.6277   13.4566  108.4634  F     
9    C        20.1605   14.9780  108.3217  C     
10   C        19.1708   15.9845  108.6337  C     
11   N        18.1628   15.3259  109.4199  N     
12   C        18.5042   13.9097  109.5693  C     
13   C        19.7935   13.8443  108.9216  C     
14   C        17.0411   15.8944  109.9375  C     
15   C        18.7042   13.5302  111.0268  C     
16   C        18.1265   12.3802  111.6366  C     
17   C        18.2597   12.1278  113.0156  C     
18   C        19.0106   12.9893  113.8270  C     
19   C        19.6358   14.1020  113.2488  C     
20   C        19.4870   14.3665  111.8726  C     
21   C        17.5205   13.0015  108.7149  C     
22   C        17.0964   13.5773  107.3237  C     
23   C        16.4590   12.5794  106.3133  C     
24   N        16.4355   13.0518  104.9068  N     
25   O        16.3290   15.0974  110.5551  O     
26   N        16.5581   17.1653  109.9037  N     
27   C        15.2842   17.4738  110.5456  C     
28   C        17.2147   18.2754  109.2284  C     
29   C        16.0535   14.4601  104.6358  C     
30   C        17.2693   15.3714  104.3144  C     
31   F        17.0507   16.6593  104.7581  F     
32   H        20.3626   16.6512  106.2266  H     
33   H        24.2072   13.7241  106.5175  H     
34   H        23.9759   15.2507  104.6677  H     
35   H        19.6575   16.7847  109.1862  H     
36   H        18.7184   16.3604  107.7226  H     
37   H        20.2687   12.9781  108.8094  H     
38   H        17.5928   11.6979  111.0898  H     
39   H        17.7985   11.3101  113.4239  H     
40   H        19.1005   12.7941  114.8251  H     
41   H        20.1934   14.7215  113.8372  H     
42   H        19.9582   15.1938  111.4952  H     
43   H        17.9867   12.0221  108.5677  H     
44   H        16.5831   12.8468  109.2547  H     
45   H        16.3480   14.3709  107.5201  H     
46   H        17.9658   14.0380  106.8370  H     
47   H        17.0272   11.6521  106.3269  H     
48   H        15.4419   12.3427  106.6317  H     
49   H        17.3538   12.8665  104.5034  H     
50   H        15.7663   12.4606  104.4210  H     
51   H        14.4902   16.8973  110.0701  H     
52   H        14.9842   18.5246  110.5101  H     
53   H        15.3203   17.1928  111.6009  H     
54   H        18.1907   18.4714  109.6756  H     
55   H        16.6735   19.2231  109.2954  H     
56   H        17.3112   18.0655  108.1615  H     
57   H        15.3891   14.4695  103.7645  H     
58   H        15.4820   14.8846  105.4693  H     
59   H        18.1726   14.9944  104.7971  H     
60   H        17.4470   15.3999  103.2338  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    9 1
     5    3    4 2
     6    3    8 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    9   10 1
    11    9   13 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   15 1
    17   12   21 1
    18   14   25 2
    19   14   26 am
    20   15   16 2
    21   15   20 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   19   20 2
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   29 1
    30   26   27 1
    31   26   28 1
    32   29   30 1
    33   30   31 1
    34    1   32 1
    35    4   33 1
    36    5   34 1
    37   10   35 1
    38   10   36 1
    39   13   37 1
    40   16   38 1
    41   17   39 1
    42   18   40 1
    43   19   41 1
    44   20   42 1
    45   21   43 1
    46   21   44 1
    47   22   45 1
    48   22   46 1
    49   23   47 1
    50   23   48 1
    51   24   49 1
    52   24   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
    56   28   54 1
    57   28   55 1
    58   28   56 1
    59   29   57 1
    60   29   58 1
    61   30   59 1
    62   30   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6140
  Crash		| -1.7947
  Polar		| 1.7509
  FragIndex	| 1
  FragRMSD	| 0.446

@<TRIPOS>MOLECULE
BindingDB_50220328
 57 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.1345   15.8556  108.6043  C     
2    N        18.1505   15.2345  109.4501  N     
3    C        18.5282   13.8519  109.6873  C     
4    C        19.8479   13.7821  109.0841  C     
5    C        20.2001   14.8896  108.4260  C     
6    C        21.2551   15.0068  107.4966  C     
7    C        22.4290   14.1980  107.5238  C     
8    C        23.4272   14.2967  106.5316  C     
9    C        23.2930   15.2235  105.4808  C     
10   C        22.1648   16.0576  105.4311  C     
11   C        21.1803   15.9659  106.4417  C     
12   F        22.0537   16.9289  104.4553  F     
13   F        22.6866   13.3569  108.4903  F     
14   C        17.0206   15.8224  109.9260  C     
15   N        16.4978   17.0578  109.6874  N     
16   O        16.3916   15.1429  110.7319  O     
17   C        16.8713   17.9121  108.5818  C     
18   C        15.3713   17.5495  110.5048  C     
19   C        18.6316   13.5271  111.1688  C     
20   C        19.4506   14.3129  112.0293  C     
21   C        19.5785   14.0390  113.4092  C     
22   C        18.8575   12.9799  113.9818  C     
23   C        18.0092   12.2028  113.1741  C     
24   C        17.5953   12.9150  108.8126  C     
25   C        17.8898   12.4851  111.7895  C     
26   C        17.6143   13.0292  107.2318  C     
27   C        16.4147   13.7670  106.5594  C     
28   C        15.1601   12.8276  106.4123  C     
29   N        16.8119   14.3396  105.2564  N     
30   F        13.9713   13.5102  106.5459  F     
31   F        15.1631   12.1930  105.1685  F     
32   H        18.6657   16.0858  107.6434  H     
33   H        19.5446   16.7465  109.0736  H     
34   H        20.3406   12.9296  109.0405  H     
35   H        24.2617   13.7018  106.5672  H     
36   H        24.0182   15.2724  104.7481  H     
37   H        20.4102   16.6219  106.3559  H     
38   H        17.8895   18.2739  108.7056  H     
39   H        16.2495   18.7936  108.4643  H     
40   H        16.7783   17.3445  107.6485  H     
41   H        14.4468   16.9894  110.2641  H     
42   H        15.1632   18.6189  110.3915  H     
43   H        15.5916   17.3893  111.5727  H     
44   H        19.9850   15.0979  111.6282  H     
45   H        20.1985   14.6207  113.9789  H     
46   H        18.9790   12.7741  114.9826  H     
47   H        17.4911   11.4379  113.6068  H     
48   H        17.8698   11.8816  109.0750  H     
49   H        16.5600   13.0508  109.1391  H     
50   H        17.2386   11.8883  111.2489  H     
51   H        18.5263   13.5035  106.8936  H     
52   H        17.6459   12.0130  106.8173  H     
53   H        16.1024   14.6176  107.1845  H     
54   H        15.2068   12.0394  107.1735  H     
55   H        17.3778   15.1826  105.4274  H     
56   H        15.9887   14.6066  104.6905  H     
57   H        17.3903   13.6669  104.7304  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    2    3 1
     4    2   14 1
     5    3    4 1
     6    3   19 1
     7    3   24 1
     8    4    5 2
     9    5    6 1
    10    6    7 2
    11    6   11 1
    12    7    8 1
    13    7   13 1
    14    8    9 2
    15    9   10 1
    16   10   11 2
    17   10   12 1
    18   14   15 am
    19   14   16 2
    20   15   17 1
    21   15   18 1
    22   19   20 2
    23   19   25 1
    24   20   21 1
    25   21   22 2
    26   22   23 1
    27   23   25 2
    28   24   26 1
    29   26   27 1
    30   27   28 1
    31   27   29 1
    32   28   30 1
    33   28   31 1
    34    1   32 1
    35    1   33 1
    36    4   34 1
    37    8   35 1
    38    9   36 1
    39   11   37 1
    40   17   38 1
    41   17   39 1
    42   17   40 1
    43   18   41 1
    44   18   42 1
    45   18   43 1
    46   20   44 1
    47   21   45 1
    48   22   46 1
    49   23   47 1
    50   24   48 1
    51   24   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   27   53 1
    56   28   54 1
    57   29   55 1
    58   29   56 1
    59   29   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7783
  Crash		| -1.6890
  Polar		| 2.4925
  FragIndex	| 1
  FragRMSD	| 0.539