@<TRIPOS>MOLECULE
BindingDB_18050
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4193   17.1886   30.5509  C     
2    N        16.3328   17.8207   29.7534  N     
3    N        17.5413   15.8224   29.4289  N     
4    C        17.3744   17.1487   29.1989  C     
5    N        14.4231   17.9064   31.0993  N     
6    N        18.2642   17.8204   28.4492  N     
7    C        16.6629   15.1355   30.2175  C     
8    C        15.5532   15.8064   30.7996  C     
9    C        16.0188   13.1397   31.3459  C     
10   C        14.9030   13.7976   31.9215  C     
11   N        14.7142   15.1082   31.6106  N     
12   N        16.8391   13.8211   30.5107  N     
13   C        13.9594   13.1511   32.8639  C     
14   N        13.7979   13.9329   34.0916  N     
15   C        13.1364   15.2292   34.0036  C     
16   C        14.1184   13.4557   35.3374  C     
17   C        14.8439   13.8756   37.6477  C     
18   C        14.6749   14.3028   36.3295  C     
19   C        13.7940   12.1303   35.7349  C     
20   C        13.9413   11.7123   37.0628  C     
21   C        14.4589   12.5739   38.0687  C     
22   C        14.5722   12.1666   39.3976  C     
23   O        14.6192   10.9593   39.6652  O     
24   N        14.6951   13.0600   40.3905  N     
25   C        14.8697   12.8200   41.7902  C     
26   C        13.4935   12.8128   42.5271  C     
27   C        12.9196   14.2144   42.8850  C     
28   C        12.4252   15.0274   41.7616  C     
29   O        11.5193   14.5105   40.8878  O     
30   O        12.7275   16.3380   41.6728  O     
31   C        15.7289   11.6289   42.0205  C     
32   O        17.0077   11.6317   41.5884  O     
33   O        15.2133   10.4674   42.4907  O     
34   H        13.7738   17.4743   31.6841  H     
35   H        14.3649   18.8604   30.9326  H     
36   H        19.0306   17.3682   28.0679  H     
37   H        18.1534   18.7715   28.3284  H     
38   H        16.2098   12.1589   31.5478  H     
39   H        12.9816   13.0399   32.3689  H     
40   H        14.3336   12.1434   33.0727  H     
41   H        12.6551   15.3969   33.0426  H     
42   H        13.8402   16.0517   34.1762  H     
43   H        12.3354   15.2953   34.7461  H     
44   H        15.2475   14.5415   38.2992  H     
45   H        14.9765   15.2484   36.0936  H     
46   H        13.3487   11.4853   35.0776  H     
47   H        13.6375   10.7644   37.2975  H     
48   H        14.6545   14.0034   40.1318  H     
49   H        15.4374   13.6735   42.1777  H     
50   H        12.7544   12.2579   41.9424  H     
51   H        13.6152   12.2850   43.4746  H     
52   H        12.0887   14.0805   43.5811  H     
53   H        13.6942   14.7802   43.4110  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    8 1
     4    2    4 1
     5    3    4 2
     6    3    7 1
     7    4    6 1
     8    7    8 2
     9    7   12 1
    10    8   11 1
    11    9   10 1
    12    9   12 2
    13   10   11 2
    14   10   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 1
    28   25   26 1
    29   25   31 1
    30   26   27 1
    31   27   28 1
    32   28   29 2
    33   28   30 1
    34   31   32 2
    35   31   33 1
    36    5   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40    9   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   17   44 1
    47   18   45 1
    48   19   46 1
    49   20   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7589
  Crash		| -1.3502
  Polar		| 3.9923
  FragIndex	| 1
  FragRMSD	| 0.776

@<TRIPOS>MOLECULE
BindingDB_20676
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.1803   18.0027   32.9518  C     
2    C        13.5326   19.5953   32.3842  C     
3    N        13.4506   19.1156   31.1152  N     
4    N        14.3923   19.0332   33.2782  N     
5    O        15.9323   17.5481   33.8031  O     
6    N        12.7417   20.6204   32.7341  N     
7    C        15.1318   17.4626   31.6671  C     
8    C        14.2467   18.0654   30.7705  C     
9    C        14.3255   17.3793   29.5797  C     
10   C        15.2676   16.3651   29.7679  C     
11   C        15.5863   15.4008   28.7080  C     
12   N        15.7555   16.4300   31.0375  N     
13   C        16.7307   15.5521   31.6334  C     
14   C        16.1509   14.4909   32.5118  C     
15   C        16.3966   12.8999   34.3772  C     
16   C        16.9482   13.8311   33.4677  C     
17   C        14.7789   14.1239   32.4431  C     
18   C        14.2243   13.2044   33.3508  C     
19   C        15.0115   12.5877   34.3532  C     
20   C        14.4237   11.7354   35.3088  C     
21   O        13.2797   11.3345   35.1256  O     
22   N        15.0380   11.4032   36.4449  N     
23   C        14.5719   10.5967   37.5452  C     
24   C        14.2601   11.4585   38.8093  C     
25   C        13.7603   12.9228   38.6033  C     
26   C        14.8400   13.8432   38.1860  C     
27   O        16.0440   13.7658   38.7942  O     
28   O        14.6774   14.7087   37.1562  O     
29   C        13.5131    9.5934   37.2500  C     
30   O        12.3624    9.9649   36.6586  O     
31   O        13.8627    8.2918   37.1176  O     
32   H        14.4371   19.3918   34.1808  H     
33   H        12.7584   20.9553   33.6375  H     
34   H        12.1296   21.0119   32.0880  H     
35   H        13.7875   17.5818   28.7313  H     
36   H        14.7190   15.2425   28.0557  H     
37   H        15.8761   14.4266   29.1123  H     
38   H        16.4013   15.8033   28.1080  H     
39   H        17.3522   15.0592   30.8828  H     
40   H        17.4241   16.1752   32.2143  H     
41   H        17.0128   12.5060   35.0924  H     
42   H        17.9499   14.0425   33.5532  H     
43   H        14.1690   14.5563   31.7495  H     
44   H        13.2237   13.0103   33.2678  H     
45   H        15.9330   11.7537   36.5553  H     
46   H        15.4436    9.9908   37.8204  H     
47   H        13.5009   10.9307   39.3901  H     
48   H        15.1494   11.4688   39.4358  H     
49   H        12.9410   12.9703   37.8740  H     
50   H        13.3656   13.2851   39.5650  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    8 1
     8    7    8 2
     9    7   12 1
    10    8    9 1
    11    9   10 2
    12   10   11 1
    13   10   12 1
    14   12   13 1
    15   13   14 1
    16   14   16 2
    17   14   17 1
    18   15   16 1
    19   15   19 2
    20   17   18 2
    21   18   19 1
    22   19   20 1
    23   20   21 2
    24   20   22 am
    25   22   23 1
    26   23   24 1
    27   23   29 1
    28   24   25 1
    29   25   26 1
    30   26   27 2
    31   26   28 1
    32   29   30 2
    33   29   31 1
    34    4   32 1
    35    6   33 1
    36    6   34 1
    37    9   35 1
    38   11   36 1
    39   11   37 1
    40   11   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   16   42 1
    45   17   43 1
    46   18   44 1
    47   22   45 1
    48   23   46 1
    49   24   47 1
    50   24   48 1
    51   25   49 1
    52   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0930
  Crash		| -1.2886
  Polar		| 1.4598
  FragIndex	| 1
  FragRMSD	| 0.813