@<TRIPOS>MOLECULE
BindingDB_13492
 62 66 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.6665    7.9908   46.5205  C     
2    C         3.8154    8.2185   47.9092  C     
3    C         4.7110    9.1941   48.3911  C     
4    C         5.5107    9.9418   47.4999  C     
5    C         5.3330    9.7292   46.1131  C     
6    C         4.4292    8.7697   45.6275  C     
7    C         6.5500   10.9062   47.9613  C     
8    C         7.1984   12.7956   49.2403  C     
9    C         6.0689   12.2772   48.4944  C     
10   N         8.0825   11.9077   49.6339  N     
11   O         7.0844    9.7220   50.5948  O     
12   O         7.4352   13.9890   49.3420  O     
13   C         2.7272    6.9581   46.0001  C     
14   C         1.2329    7.2678   46.2943  C     
15   C         0.8391    8.5997   45.7835  C     
16   C         0.3717   10.2219   44.4199  C     
17   C         0.3145   10.6934   45.7298  C     
18   C        -0.2125   12.4192   43.5897  C     
19   C         0.1125   11.0695   43.3296  C     
20   C        -0.0026   12.0354   46.0032  C     
21   C        -0.2699   12.8993   44.9188  C     
22   N         0.6061    9.6794   46.5577  N     
23   N         0.6961    8.9266   44.4844  N     
24   N         0.4075    6.2616   45.6974  N     
25   S         7.6697   10.3277   49.2484  S     
26   O         8.9168    9.5971   48.5878  O     
27   C        -0.7172    5.7810   46.2118  C     
28   O        -1.1306    6.1567   47.3019  O     
29   C        -1.5020    4.8096   45.4757  C     
30   C        -2.7763    5.4326   44.8481  C     
31   C        -2.5242    6.1492   43.5650  C     
32   C        -2.0342    7.5036   41.1250  C     
33   C        -1.8240    6.1147   41.2144  C     
34   C        -2.0687    5.4427   42.4261  C     
35   C        -2.7330    7.5459   43.4585  C     
36   C        -2.4892    8.2173   42.2466  C     
37   H         3.2848    7.6639   48.5800  H     
38   H         4.7886    9.3356   49.3986  H     
39   H         5.8690   10.2695   45.4336  H     
40   H         4.3452    8.6352   44.6127  H     
41   H         7.2169   11.1369   47.1192  H     
42   H         5.7988   12.9417   47.6647  H     
43   H         5.2117   12.1745   49.1598  H     
44   H         8.9118   12.1456   50.0730  H     
45   H         2.8510    6.8256   44.9210  H     
46   H         2.9935    6.0059   46.4619  H     
47   H         1.0936    7.2377   47.3798  H     
48   H        -0.4076   13.0540   42.8109  H     
49   H         0.1596   10.7150   42.3720  H     
50   H        -0.0378   12.3763   46.9661  H     
51   H        -0.5074   13.8781   45.0968  H     
52   H         0.8096    8.3290   43.7285  H     
53   H         0.6826    5.9250   44.8273  H     
54   H        -0.9055    4.3374   44.6882  H     
55   H        -1.8027    4.0155   46.1658  H     
56   H        -3.4852    4.6281   44.6655  H     
57   H        -3.2470    6.0965   45.5817  H     
58   H        -1.8551    7.9929   40.2459  H     
59   H        -1.4916    5.5949   40.3989  H     
60   H        -1.9133    4.4313   42.4724  H     
61   H        -3.0546    8.0858   44.2648  H     
62   H        -2.6392    9.2260   42.1836  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   13 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   25 1
    11    8    9 1
    12    8   10 1
    13    8   12 2
    14   10   25 1
    15   11   25 2
    16   14   13 1
    17   14   15 1
    18   14   24 1
    19   15   22 2
    20   15   23 1
    21   16   17 2
    22   16   19 1
    23   16   23 1
    24   17   20 1
    25   17   22 1
    26   18   19 2
    27   18   21 1
    28   20   21 2
    29   24   27 am
    30   25   26 2
    31   27   28 2
    32   27   29 1
    33   29   30 1
    34   30   31 1
    35   31   34 2
    36   31   35 1
    37   32   33 2
    38   32   36 1
    39   33   34 1
    40   35   36 2
    41    2   37 1
    42    3   38 1
    43    5   39 1
    44    6   40 1
    45    7   41 1
    46    9   42 1
    47    9   43 1
    48   10   44 1
    49   13   45 1
    50   13   46 1
    51   14   47 1
    52   18   48 1
    53   19   49 1
    54   20   50 1
    55   21   51 1
    56   23   52 1
    57   24   53 1
    58   29   54 1
    59   29   55 1
    60   30   56 1
    61   30   57 1
    62   32   58 1
    63   33   59 1
    64   34   60 1
    65   35   61 1
    66   36   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0299
  Crash		| -3.1324
  Polar		| 5.9600
  FragIndex	| 1
  FragRMSD	| 0.589