@<TRIPOS>MOLECULE
BindingDB_11438
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.3004  135.8323   31.9301  C     
2    C        38.2415  134.9162   32.2916  C     
3    C        39.2504  134.5778   31.4188  C     
4    C        38.5076  136.1864   29.9314  C     
5    C        38.4252  136.9995   28.8175  C     
6    C        37.3058  137.7933   29.0520  C     
7    N        36.3000  136.1821   32.7599  N     
8    C        35.6858  135.4866   33.7606  C     
9    C        34.9918  136.2392   34.7363  C     
10   C        35.6629  134.0765   33.8543  C     
11   C        34.9296  133.4382   34.8782  C     
12   C        34.2233  134.1937   35.8368  C     
13   C        34.3107  135.6039   35.7888  C     
14   O        32.6720  132.0567   36.2702  O     
15   O        33.9651  132.9268   38.2929  O     
16   N        37.4803  136.4936   30.7607  N     
17   N        39.3867  135.2312   30.2743  N     
18   N        36.7662  137.4474   30.2371  N     
19   C        39.8267  132.3480   31.1064  C     
20   C        41.0664  131.4102   31.0241  C     
21   C        40.7944  130.2137   30.0647  C     
22   C        39.2668  136.9649   27.5918  C     
23   C        40.7804  136.9765   27.9300  C     
24   C        38.8949  135.7384   26.7178  C     
25   O        40.1584  133.6373   31.7045  O     
26   C        42.3277  132.2016   30.5893  C     
27   S        33.1947  133.3792   36.9810  S     
28   C        31.7327  134.2997   37.4902  C     
29   H        38.2560  134.4893   33.1881  H     
30   H        36.9438  138.5072   28.4062  H     
31   H        35.9326  137.0642   32.5992  H     
32   H        35.0300  137.2671   34.7086  H     
33   H        36.1269  133.4899   33.1554  H     
34   H        34.8929  132.4176   34.8852  H     
35   H        33.8584  136.1742   36.4961  H     
36   H        39.4253  132.4731   30.0777  H     
37   H        39.0477  131.8510   31.7133  H     
38   H        41.2543  131.0015   32.0159  H     
39   H        39.8861  129.6884   30.3641  H     
40   H        41.6250  129.5028   30.0895  H     
41   H        40.6683  130.5637   29.0336  H     
42   H        39.0652  137.8631   27.0003  H     
43   H        41.0382  137.8778   28.4886  H     
44   H        41.3724  136.9629   27.0090  H     
45   H        41.0669  136.1100   28.5197  H     
46   H        39.2002  134.8095   27.2000  H     
47   H        39.3861  135.8008   25.7401  H     
48   H        37.8164  135.7074   26.5519  H     
49   H        42.1055  132.8995   29.7757  H     
50   H        43.1244  131.5356   30.2471  H     
51   H        42.7192  132.7766   31.4337  H     
52   H        32.0115  135.2809   37.8579  H     
53   H        31.2226  133.7656   38.2862  H     
54   H        31.0516  134.4068   36.6527  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   16 1
     4    2    3 1
     5    3   17 2
     6    3   25 1
     7    4    5 2
     8    4   16 1
     9    4   17 1
    10    5    6 1
    11    5   22 1
    12    6   18 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   12   13 1
    20   12   27 1
    21   14   27 2
    22   15   27 2
    23   16   18 1
    24   19   20 1
    25   19   25 1
    26   20   21 1
    27   20   26 1
    28   22   23 1
    29   22   24 1
    30   27   28 1
    31    2   29 1
    32    6   30 1
    33    7   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   21   41 1
    44   22   42 1
    45   23   43 1
    46   23   44 1
    47   23   45 1
    48   24   46 1
    49   24   47 1
    50   24   48 1
    51   26   49 1
    52   26   50 1
    53   26   51 1
    54   28   52 1
    55   28   53 1
    56   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7107
  Crash		| -2.7777
  Polar		| 2.0021
  FragIndex	| 1
  FragRMSD	| 0.887