@<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