@<TRIPOS>MOLECULE
BindingDB_22436
 66 68 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.2425   42.4306   31.4534  C     
2    C        19.7592   43.2861   30.4382  C     
3    C        19.4381   42.7860   29.1653  C     
4    C        19.5163   41.3959   28.9041  C     
5    C        20.0218   40.5401   29.9153  C     
6    C        20.3801   41.0539   31.1746  C     
7    O        20.3989   42.8579   32.7548  O     
8    C        21.0104   44.1430   32.9958  C     
9    C        22.5604   44.1202   33.0380  C     
10   N        23.2333   43.4923   34.2238  N     
11   C        22.9243   44.1334   35.5321  C     
12   C        23.1298   42.0063   34.2820  C     
13   C        18.9655   40.8699   27.7284  C     
14   C        17.7865   40.1783   27.7296  C     
15   C        16.9212   40.1896   28.8533  C     
16   C        15.5066   39.0258   30.5035  C     
17   C        16.4374   38.9930   29.4466  C     
18   C        16.4411   41.4158   29.3751  C     
19   C        15.5257   41.4524   30.4392  C     
20   C        15.0533   40.2563   31.0023  C     
21   C        17.3243   39.3810   26.5713  C     
22   C        19.7216   41.1004   26.5751  C     
23   C        20.8435   40.2903   26.2718  C     
24   C        21.5850   40.5105   25.0911  C     
25   C        21.2099   41.5317   24.1943  C     
26   C        20.1046   42.3468   24.4908  C     
27   C        19.3839   42.1491   25.6839  C     
28   O        21.8963   41.7384   23.0376  O     
29   C        16.1055   39.9724   25.7986  C     
30   C        16.2346   41.4708   25.3868  C     
31   C        15.3842   42.4795   26.1966  C     
32   O        16.1098   43.6691   26.4730  O     
33   H        19.5788   44.2686   30.6347  H     
34   H        19.0565   43.4280   28.4648  H     
35   H        20.0883   39.5286   29.7604  H     
36   H        20.6881   40.4093   31.9093  H     
37   H        20.6955   44.8772   32.2535  H     
38   H        20.6312   44.4994   33.9534  H     
39   H        22.9237   43.6345   32.1286  H     
40   H        22.9041   45.1571   32.9747  H     
41   H        24.2193   43.6936   34.0680  H     
42   H        23.0668   45.2125   35.4729  H     
43   H        23.6084   43.7583   36.2958  H     
44   H        21.9044   43.9349   35.8597  H     
45   H        22.1135   41.6957   34.5231  H     
46   H        23.8012   41.6103   35.0456  H     
47   H        23.4274   41.5540   33.3357  H     
48   H        15.1588   38.1531   30.9094  H     
49   H        16.7602   38.0806   29.1219  H     
50   H        16.7472   42.3052   28.9862  H     
51   H        15.2042   42.3551   30.7942  H     
52   H        14.3839   40.2765   31.7745  H     
53   H        18.1117   39.1847   25.8437  H     
54   H        17.0389   38.3901   26.9294  H     
55   H        21.1210   39.5344   26.9064  H     
56   H        22.3974   39.9266   24.8821  H     
57   H        19.8358   43.0924   23.8419  H     
58   H        18.6134   42.7777   25.8935  H     
59   H        22.8432   41.7369   23.2973  H     
60   H        15.9961   39.3822   24.8852  H     
61   H        15.1835   39.8127   26.3640  H     
62   H        17.2725   41.7964   25.4170  H     
63   H        15.9405   41.5470   24.3436  H     
64   H        14.5044   42.7515   25.6058  H     
65   H        15.0414   42.0479   27.1438  H     
66   H        15.6436   44.0766   27.2357  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    4   13 1
     8    5    6 2
     9    7    8 1
    10    8    9 1
    11    9   10 1
    12   10   11 1
    13   10   12 1
    14   13   14 2
    15   13   22 1
    16   14   15 1
    17   14   21 1
    18   15   17 2
    19   15   18 1
    20   16   17 1
    21   16   20 2
    22   18   19 2
    23   19   20 1
    24   21   29 1
    25   22   23 1
    26   22   27 2
    27   23   24 2
    28   24   25 1
    29   25   26 2
    30   25   28 1
    31   26   27 1
    32   29   30 1
    33   30   31 1
    34   31   32 1
    35    2   33 1
    36    3   34 1
    37    5   35 1
    38    6   36 1
    39    8   37 1
    40    8   38 1
    41    9   39 1
    42    9   40 1
    43   10   41 1
    44   11   42 1
    45   11   43 1
    46   11   44 1
    47   12   45 1
    48   12   46 1
    49   12   47 1
    50   16   48 1
    51   17   49 1
    52   18   50 1
    53   19   51 1
    54   20   52 1
    55   21   53 1
    56   21   54 1
    57   23   55 1
    58   24   56 1
    59   26   57 1
    60   27   58 1
    61   28   59 1
    62   29   60 1
    63   29   61 1
    64   30   62 1
    65   30   63 1
    66   31   64 1
    67   31   65 1
    68   32   66 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5064
  Crash		| -4.2832
  Polar		| 4.5246
  FragIndex	| 1
  FragRMSD	| 0.288