@<TRIPOS>MOLECULE
BindingDB_13806
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        45.2839   12.3401    1.1650  C     
2    C        46.6284   12.4000    1.5742  C     
3    C        47.0411   13.3940    2.4851  C     
4    C        46.1325   14.3536    3.0085  C     
5    C        44.7766   14.2478    2.5951  C     
6    C        44.3577   13.2609    1.6824  C     
7    O        47.5145   11.4960    1.0806  O     
8    C        46.5494   15.3581    3.9007  C     
9    C        47.6716   16.0913    3.8244  C     
10   S        45.6941   15.8528    5.2916  S     
11   O        45.6070   14.6276    6.2993  O     
12   O        44.3657   16.6078    4.8560  O     
13   N        46.8844   16.9510    5.7131  N     
14   C        47.8447   16.9693    4.8257  C     
15   O        48.8005   17.7245    4.9171  O     
16   H        44.9763   11.6254    0.5005  H     
17   H        48.0209   13.3937    2.7711  H     
18   H        44.0667   14.8973    2.9385  H     
19   H        43.3761   13.2123    1.3934  H     
20   H        48.3541   11.6550    1.5658  H     
21   H        48.3224   16.0250    3.0786  H     
22   H        46.8478   17.5282    6.4928  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    2    7 1
     5    3    4 1
     6    4    5 2
     7    4    8 1
     8    5    6 1
     9    8    9 2
    10    8   10 1
    11    9   14 1
    12   10   11 2
    13   10   12 2
    14   10   13 1
    15   13   14 1
    16   14   15 2
    17    1   16 1
    18    3   17 1
    19    5   18 1
    20    6   19 1
    21    7   20 1
    22    9   21 1
    23   13   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5686
  Crash		| -2.1165
  Polar		| 3.9821
  FragIndex	| 1
  FragRMSD	| 0.166

@<TRIPOS>MOLECULE
BindingDB_13809
 77 81 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        49.5601    8.4531   -0.9131  C     
2    C        50.3566    7.2823   -0.8477  C     
3    C        50.4495    6.5325    0.3366  C     
4    C        49.7834    6.9618    1.5114  C     
5    C        49.0219    8.1547    1.4593  C     
6    C        48.9083    8.8852    0.2679  C     
7    C        49.8762    6.2418    2.6875  C     
8    C        49.4203    4.6543    4.1999  C     
9    C        49.2183    5.1080    2.9565  C     
10   O        52.3726    6.4326    3.4849  O     
11   S        50.8846    6.6494    4.0022  S     
12   O        50.4910    8.0958    4.5285  O     
13   N        50.2649    5.3767    4.8973  N     
14   O        48.8524    3.6786    4.6613  O     
15   C        49.4420    9.2537   -2.1714  C     
16   C        48.4030    8.7353   -3.2229  C     
17   C        48.5696    7.3172   -3.5311  C     
18   O        49.3247    6.9695   -4.4370  O     
19   N        47.9789    6.3431   -2.8720  N     
20   N        47.0587    9.0536   -2.7917  N     
21   C        46.1992    9.8815   -3.3905  C     
22   O        46.5526   10.5193   -4.3720  O     
23   C        44.7994    9.9467   -2.9380  C     
24   C        43.9367   11.0048   -3.7237  C     
25   C        42.4639   10.9740   -3.4811  C     
26   C        39.6477   10.8705   -3.1058  C     
27   C        40.3971    9.6775   -3.1540  C     
28   C        41.7946    9.7312   -3.3597  C     
29   C        41.6877   12.1604   -3.4492  C     
30   C        40.2939   12.1101   -3.2666  C     
31   N        44.7879   10.0453   -1.5004  N     
32   C        44.5783   11.1022   -0.7215  C     
33   O        44.4133   12.2306   -1.1932  O     
34   C        44.4663   10.9125    0.7228  C     
35   C        45.0337   12.0538    1.4995  C     
36   C        46.3633   12.0244    1.9714  C     
37   C        46.8894   13.1094    2.6948  C     
38   C        46.1073   14.2570    2.9815  C     
39   C        44.7908   14.2976    2.4603  C     
40   C        44.2672   13.2174    1.7270  C     
41   C        46.6066   15.3028    3.7570  C     
42   C        48.0935   16.7825    4.5607  C     
43   C        47.8129   15.8716    3.6227  C     
44   S        45.8369   15.9642    5.1325  S     
45   O        44.5690   16.8542    4.7664  O     
46   O        45.7384   14.8688    6.2788  O     
47   N        47.1382   16.9727    5.4350  N     
48   O        49.1409   17.4068    4.6011  O     
49   H        50.8897    6.9752   -1.6661  H     
50   H        51.0343    5.6916    0.3434  H     
51   H        48.5199    8.4917    2.2861  H     
52   H        48.3503    9.7470    0.2673  H     
53   H        48.5820    4.6840    2.3196  H     
54   H        50.4959    5.2063    5.8235  H     
55   H        49.1772   10.2935   -1.9350  H     
56   H        50.4282    9.3098   -2.6348  H     
57   H        48.6388    9.2525   -4.1612  H     
58   H        48.1491    5.4209   -3.1255  H     
59   H        47.3528    6.5334   -2.1502  H     
60   H        46.7345    8.5845   -2.0072  H     
61   H        44.3233    8.9794   -3.1532  H     
62   H        44.3289   12.0005   -3.4709  H     
63   H        44.0728   10.8315   -4.8050  H     
64   H        38.6362   10.8329   -2.9602  H     
65   H        39.9275    8.7713   -3.0456  H     
66   H        42.3285    8.8511   -3.4164  H     
67   H        42.1367   13.0729   -3.5759  H     
68   H        39.7534   12.9754   -3.2343  H     
69   H        44.9037    9.1974   -1.0346  H     
70   H        43.4077   10.7826    0.9766  H     
71   H        44.9708    9.9845    1.0336  H     
72   H        46.9471   11.1955    1.8125  H     
73   H        47.8479   13.0327    3.0402  H     
74   H        44.1893   15.1099    2.6063  H     
75   H        43.3081   13.2759    1.3735  H     
76   H        48.4486   15.6474    2.8907  H     
77   H        47.1758   17.6485    6.1352  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   15 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 2
    10    7   11 1
    11    8    9 1
    12    8   13 1
    13    8   14 2
    14   10   11 2
    15   11   12 2
    16   11   13 1
    17   16   15 1
    18   16   17 1
    19   16   20 1
    20   17   18 2
    21   17   19 am
    22   20   21 am
    23   21   22 2
    24   21   23 1
    25   23   24 1
    26   23   31 1
    27   24   25 1
    28   25   28 1
    29   25   29 2
    30   26   27 1
    31   26   30 2
    32   27   28 2
    33   29   30 1
    34   31   32 am
    35   32   33 2
    36   32   34 1
    37   34   35 1
    38   35   36 2
    39   35   40 1
    40   36   37 1
    41   37   38 2
    42   38   39 1
    43   38   41 1
    44   39   40 2
    45   41   43 2
    46   41   44 1
    47   42   43 1
    48   42   47 1
    49   42   48 2
    50   44   45 2
    51   44   46 2
    52   44   47 1
    53    2   49 1
    54    3   50 1
    55    5   51 1
    56    6   52 1
    57    9   53 1
    58   13   54 1
    59   15   55 1
    60   15   56 1
    61   16   57 1
    62   19   58 1
    63   19   59 1
    64   20   60 1
    65   23   61 1
    66   24   62 1
    67   24   63 1
    68   26   64 1
    69   27   65 1
    70   28   66 1
    71   29   67 1
    72   30   68 1
    73   31   69 1
    74   34   70 1
    75   34   71 1
    76   36   72 1
    77   37   73 1
    78   39   74 1
    79   40   75 1
    80   43   76 1
    81   47   77 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.0077
  Crash		| -2.5340
  Polar		| 10.1601
  FragIndex	| 1
  FragRMSD	| 0.515

@<TRIPOS>MOLECULE
BindingDB_13811
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.9699   12.0927    1.5083  C     
2    C        46.2192   11.9578    2.1675  C     
3    C        46.7416   13.0117    2.9439  C     
4    C        46.0490   14.2460    3.0735  C     
5    C        44.7919   14.3677    2.4341  C     
6    C        44.2823   13.3191    1.6355  C     
7    C        46.5705   15.2928    3.8219  C     
8    C        48.1153   16.7508    4.5224  C     
9    C        47.7994   15.8030    3.6391  C     
10   O        44.5350   16.7715    4.8167  O     
11   S        45.8627   15.9908    5.1968  S     
12   O        45.7619   14.8597    6.3018  O     
13   N        47.1861   16.9871    5.4134  N     
14   O        49.1596   17.3814    4.5167  O     
15   C        44.3859   10.9602    0.7423  C     
16   C        44.2131   11.2091   -0.7885  C     
17   C        45.4896   11.2194   -1.4919  C     
18   O        45.8732   12.2453   -2.0413  O     
19   N        46.2670   10.1586   -1.5604  N     
20   N        43.3887   10.1694   -1.3523  N     
21   C        42.5415   10.2818   -2.3847  C     
22   O        42.3550   11.3750   -2.9067  O     
23   C        41.7285    9.1560   -2.8822  C     
24   C        42.3554    7.7245   -2.7094  C     
25   C        43.7897    7.4585   -3.0479  C     
26   C        46.4228    6.7201   -3.8642  C     
27   C        45.5315    5.7580   -3.3840  C     
28   C        44.2366    6.1105   -2.9814  C     
29   C        44.7156    8.4341   -3.4953  C     
30   C        46.0218    8.0766   -3.8949  C     
31   N        41.3505    9.3915   -4.2582  N     
32   C        40.2738    9.0833   -6.3634  C     
33   C        40.3968    8.7773   -4.9487  C     
34   O        39.6588    7.9263   -4.4516  O     
35   H        46.7467   11.0876    2.1222  H     
36   H        47.6380   12.8796    3.4305  H     
37   H        44.2546   15.2397    2.4945  H     
38   H        43.3820   13.4481    1.1671  H     
39   H        48.4187   15.5216    2.9161  H     
40   H        47.2484   17.6973    6.0786  H     
41   H        44.9770   10.0454    0.8839  H     
42   H        43.4102   10.7525    1.1764  H     
43   H        43.7163   12.1808   -0.9063  H     
44   H        47.1017   10.2159   -2.0454  H     
45   H        45.9900    9.3178   -1.1627  H     
46   H        43.4828    9.2889   -0.9666  H     
47   H        40.8031    9.1833   -2.2828  H     
48   H        42.1733    7.4019   -1.6758  H     
49   H        41.7541    7.0563   -3.3353  H     
50   H        47.3508    6.4605   -4.1854  H     
51   H        45.8245    4.7667   -3.3520  H     
52   H        43.6039    5.3781   -2.6438  H     
53   H        44.4629    9.4219   -3.5452  H     
54   H        46.6645    8.7866   -4.2320  H     
55   H        41.8586   10.0721   -4.7378  H     
56   H        39.8121   10.0684   -6.4692  H     
57   H        39.6545    8.3381   -6.8666  H     
58   H        41.2665    9.0833   -6.8289  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   15 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 2
    10    7   11 1
    11    8    9 1
    12    8   13 1
    13    8   14 2
    14   10   11 2
    15   11   12 2
    16   11   13 1
    17   16   15 1
    18   16   17 1
    19   16   20 1
    20   17   18 2
    21   17   19 am
    22   20   21 am
    23   21   22 2
    24   21   23 1
    25   23   24 1
    26   23   31 1
    27   24   25 1
    28   25   28 1
    29   25   29 2
    30   26   27 1
    31   26   30 2
    32   27   28 2
    33   29   30 1
    34   31   33 am
    35   32   33 1
    36   33   34 2
    37    2   35 1
    38    3   36 1
    39    5   37 1
    40    6   38 1
    41    9   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   19   44 1
    47   19   45 1
    48   20   46 1
    49   23   47 1
    50   24   48 1
    51   24   49 1
    52   26   50 1
    53   27   51 1
    54   28   52 1
    55   29   53 1
    56   30   54 1
    57   31   55 1
    58   32   56 1
    59   32   57 1
    60   32   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1308
  Crash		| -2.4820
  Polar		| 5.9790
  FragIndex	| 1
  FragRMSD	| 0.596