@<TRIPOS>MOLECULE
BindingDB_22429
 66 68 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.7419   43.0400   31.0884  C     
2    C        20.7839   41.6363   31.1737  C     
3    C        20.4006   40.8446   30.0734  C     
4    C        19.8887   41.4393   28.8914  C     
5    C        19.8537   42.8528   28.8256  C     
6    C        20.2716   43.6440   29.9091  C     
7    O        21.0758   43.7861   32.1845  O     
8    C        22.0991   44.7793   31.9711  C     
9    C        22.3440   45.5433   33.2987  C     
10   N        23.2161   44.8548   34.3093  N     
11   C        23.4241   45.7230   35.5074  C     
12   C        22.7686   43.4866   34.7105  C     
13   C        19.3914   40.6757   27.8179  C     
14   C        18.4411   39.7044   27.9714  C     
15   C        17.9557   39.3555   29.2451  C     
16   C        18.0133   37.8856   31.2144  C     
17   C        18.4872   38.2461   29.9374  C     
18   C        16.9104   40.0860   29.8660  C     
19   C        16.3742   39.6747   31.1008  C     
20   C        16.9358   38.5830   31.7831  C     
21   C        17.9044   38.8916   26.8533  C     
22   C        19.9922   40.9674   26.5806  C     
23   C        21.3468   40.6251   26.3523  C     
24   C        21.9831   40.9575   25.1417  C     
25   C        21.2763   41.6281   24.1263  C     
26   C        19.9271   41.9641   24.3354  C     
27   C        19.2971   41.6533   25.5537  C     
28   O        21.8792   41.9677   22.9621  O     
29   C        16.3560   38.7065   26.7816  C     
30   C        15.5491   39.8753   26.1483  C     
31   S        15.8698   41.4716   26.9345  S     
32   C        14.7723   42.5241   25.9577  C     
33   H        21.0857   41.1966   32.0464  H     
34   H        20.4819   39.8262   30.1460  H     
35   H        19.5037   43.3224   27.9884  H     
36   H        20.2211   44.6619   29.8331  H     
37   H        23.0316   44.3282   31.6232  H     
38   H        21.7631   45.4968   31.2178  H     
39   H        22.8287   46.4882   33.0316  H     
40   H        21.3750   45.7908   33.7394  H     
41   H        24.1312   44.7357   33.8728  H     
42   H        23.8017   46.7048   35.2120  H     
43   H        24.1660   45.2804   36.1766  H     
44   H        22.4923   45.8615   36.0612  H     
45   H        21.7489   43.4961   35.0995  H     
46   H        23.4302   43.0745   35.4765  H     
47   H        22.8164   42.8084   33.8576  H     
48   H        18.4484   37.1081   31.7235  H     
49   H        19.2382   37.6929   29.5291  H     
50   H        16.5342   40.9211   29.4162  H     
51   H        15.5991   40.1846   31.5265  H     
52   H        16.5870   38.3085   32.6989  H     
53   H        18.2109   39.2655   25.8757  H     
54   H        18.3462   37.8950   26.9341  H     
55   H        21.8882   40.1415   27.0737  H     
56   H        22.9674   40.7208   25.0009  H     
57   H        19.4099   42.4560   23.6036  H     
58   H        18.3325   41.9531   25.6973  H     
59   H        22.6974   42.4470   23.2159  H     
60   H        16.1581   37.8175   26.1747  H     
61   H        15.9659   38.4957   27.7766  H     
62   H        15.7909   39.9470   25.0845  H     
63   H        14.4835   39.6532   26.2506  H     
64   H        15.0210   42.4654   24.8945  H     
65   H        14.9093   43.5526   26.3028  H     
66   H        13.7324   42.2235   26.1165  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   32   64 1
    67   32   65 1
    68   32   66 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3163
  Crash		| -4.2596
  Polar		| 4.8551
  FragIndex	| 1
  FragRMSD	| 0.771