@<TRIPOS>MOLECULE
BindingDB_50342006
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       -12.3240   50.9097    6.1217  C     
2    C       -10.9392   50.5339    5.5827  C     
3    C       -10.5075   51.8343    4.8539  C     
4    O       -11.7239   52.5303    4.4989  O     
5    C       -12.8622   51.8013    4.9835  C     
6    N        -9.5791   52.6312    5.6540  N     
7    O       -11.0179   49.4450    4.6590  O     
8    O       -13.1541   49.7868    6.4120  O     
9    C       -13.9793   52.7968    5.4027  C     
10   N       -15.1554   52.1884    6.1163  N     
11   C       -16.0362   53.1978    6.7914  C     
12   C       -16.9579   53.9654    5.8060  C     
13   C       -17.8074   52.9856    4.9422  C     
14   C       -16.8968   51.9134    4.2703  C     
15   C       -15.9776   51.2228    5.3124  C     
16   C       -18.6450   53.7331    3.9734  C     
17   O       -18.3843   53.7512    2.6468  O     
18   O       -19.6763   54.4851    4.4214  O     
19   C        -9.9798   53.7968    6.2525  C     
20   C        -9.1475   54.5182    7.0276  C     
21   C        -7.8814   54.0615    7.2158  C     
22   N        -7.4860   52.9326    6.6340  N     
23   C        -8.3047   52.2217    5.8579  C     
24   O        -7.8288   51.2144    5.3486  O     
25   O        -7.0918   54.6732    7.9201  O     
26   H       -12.2049   51.4956    7.0387  H     
27   H       -10.2628   50.2570    6.3970  H     
28   H       -10.0223   51.5842    3.9056  H     
29   H       -13.2188   51.1758    4.1591  H     
30   H       -10.9497   48.6325    5.2056  H     
31   H       -13.3222   49.3512    5.5492  H     
32   H       -13.5073   53.5358    6.0603  H     
33   H       -14.3113   53.3356    4.5108  H     
34   H       -14.7517   51.6406    6.8783  H     
35   H       -16.6616   52.6789    7.5251  H     
36   H       -15.4353   53.9171    7.3582  H     
37   H       -17.6190   54.6175    6.3852  H     
38   H       -16.3445   54.5987    5.1587  H     
39   H       -18.4967   52.4563    5.6090  H     
40   H       -17.5193   51.1539    3.7875  H     
41   H       -16.2776   52.3749    3.4962  H     
42   H       -15.3449   50.4968    4.8008  H     
43   H       -16.6042   50.6464    6.0009  H     
44   H       -10.9059   54.1360    6.1402  H     
45   H        -9.4587   55.3580    7.4609  H     
46   H        -6.5806   52.6203    6.7910  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    8 1
     4    2    3 1
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    4    5 1
     9    5    9 1
    10    6   19 1
    11    6   23 1
    12    9   10 1
    13   10   11 1
    14   10   15 1
    15   11   12 1
    16   12   13 1
    17   13   14 1
    18   13   16 1
    19   14   15 1
    20   16   17 1
    21   16   18 2
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   25 2
    26   22   23 1
    27   23   24 2
    28    1   26 1
    29    2   27 1
    30    3   28 1
    31    5   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   19   44 1
    47   20   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.3556
  Crash		| -0.6822
  Polar		| 5.6371
  FragIndex	| 1
  FragRMSD	| 0.218