@<TRIPOS>MOLECULE
BindingDB_13453
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        43.9486   14.1730   16.0014  C     
2    C        43.3061   15.1090   15.1741  C     
3    C        42.1942   14.7216   14.4019  C     
4    C        41.6946   13.4064   14.5074  C     
5    N        41.5775   15.6313   13.6177  N     
6    O        43.5549   16.7489   12.0861  O     
7    S        42.0974   15.8927   12.0437  S     
8    O        42.4033   14.4441   11.2283  O     
9    O        40.9664   16.8123   11.1872  O     
10   C        42.3072   12.4730   15.3758  C     
11   C        43.4650   12.8504   16.0936  C     
12   C        41.6982   11.1290   15.5784  C     
13   C        44.1660   11.8228   16.8869  C     
14   C        43.1792   10.8594   17.6089  C     
15   N        42.1296   10.3312   16.7242  N     
16   C        42.6112   11.4758   18.8111  C     
17   O        43.1926   11.3482   19.8816  O     
18   N        41.4684   12.1501   18.7343  N     
19   C        40.7903   12.7583   19.8233  C     
20   C        41.5010    9.1640   17.0297  C     
21   O        41.7877    8.5941   18.0826  O     
22   C        40.3826    8.5399   16.3051  C     
23   C        40.7158    7.1715   15.6451  C     
24   C        39.7636    6.6534   14.6111  C     
25   C        37.7424    5.4362   13.8940  C     
26   C        38.5542    5.9695   14.9142  C     
27   C        40.1035    6.8141   13.2509  C     
28   C        39.2878    6.2872   12.2278  C     
29   C        38.1069    5.5889   12.5439  C     
30   O        37.3988    4.9488   11.5609  O     
31   C        35.9975    5.2394   11.5663  C     
32   H        44.7845   14.4577   16.5167  H     
33   H        43.6650   16.0640   15.1209  H     
34   H        40.8624   13.1418   13.9724  H     
35   H        41.1782   16.3902   14.0673  H     
36   H        40.6211   11.3061   15.6838  H     
37   H        41.8778   10.5563   14.6653  H     
38   H        44.7678   11.2348   16.1912  H     
39   H        44.8469   12.2767   17.6130  H     
40   H        43.8219   10.0246   17.9180  H     
41   H        41.0493   12.2178   17.8635  H     
42   H        40.4935   11.9996   20.5555  H     
43   H        39.8922   13.2541   19.4428  H     
44   H        41.4251   13.5090   20.3050  H     
45   H        39.5489    8.4215   17.0133  H     
46   H        40.0154    9.1799   15.4929  H     
47   H        41.6976    7.2826   15.1726  H     
48   H        40.7978    6.3935   16.4104  H     
49   H        36.8927    4.9225   14.1443  H     
50   H        38.2657    5.8072   15.8809  H     
51   H        40.9651    7.2988   12.9829  H     
52   H        39.5742    6.3869   11.2509  H     
53   H        35.5276    4.9288   12.5051  H     
54   H        35.5286    4.6843   10.7540  H     
55   H        35.8164    6.3067   11.4009  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   11 2
     3    2    3 2
     4    3    4 1
     5    3    5 1
     6    4   10 2
     7    5    7 1
     8    6    7 1
     9    7    8 2
    10    7    9 2
    11   10   11 1
    12   10   12 1
    13   11   13 1
    14   12   15 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   15   20 am
    19   16   17 2
    20   16   18 am
    21   18   19 1
    22   20   21 2
    23   20   22 1
    24   22   23 1
    25   23   24 1
    26   24   26 2
    27   24   27 1
    28   25   26 1
    29   25   29 2
    30   27   28 2
    31   28   29 1
    32   29   30 1
    33   30   31 1
    34    1   32 1
    35    2   33 1
    36    4   34 1
    37    5   35 1
    38   12   36 1
    39   12   37 1
    40   13   38 1
    41   13   39 1
    42   14   40 1
    43   18   41 1
    44   19   42 1
    45   19   43 1
    46   19   44 1
    47   22   45 1
    48   22   46 1
    49   23   47 1
    50   23   48 1
    51   25   49 1
    52   26   50 1
    53   27   51 1
    54   28   52 1
    55   31   53 1
    56   31   54 1
    57   31   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4549
  Crash		| -1.5798
  Polar		| 5.5495
  FragIndex	| 1
  FragRMSD	| 0.786