@<TRIPOS>MOLECULE
BindingDB_13985
 79 80 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        32.0904   31.5032   19.2933  C     
2    C        31.3562   30.6803   20.1853  C     
3    C        32.0111   29.7300   20.9858  C     
4    C        33.4063   29.5928   20.9107  C     
5    C        34.1518   30.4137   20.0403  C     
6    C        33.4942   31.3516   19.2311  C     
7    C        31.4040   32.4917   18.4268  C     
8    C        31.5846   32.1991   16.9032  C     
9    C        30.9750   30.9298   16.5027  C     
10   O        31.6753   30.0934   15.9372  O     
11   N        29.7051   30.6849   16.7890  N     
12   C        28.9605   29.4840   16.5325  C     
13   C        28.4508   28.7944   17.8399  C     
14   C        26.9250   28.9199   18.1625  C     
15   C        26.4652   29.9911   19.1857  C     
16   O        26.4576   29.4861   20.5483  O     
17   C        25.3204   29.7663   21.2735  C     
18   C        23.7941   31.4709   22.1405  C     
19   C        22.9510   30.4728   22.6449  C     
20   C        23.3047   29.1161   22.5225  C     
21   C        24.5111   28.7419   21.8595  C     
22   C        24.9686   31.1219   21.4666  C     
23   C        24.8920   27.3853   21.8062  C     
24   O        24.5842   26.5249   22.8155  O     
25   O        25.6314   26.9214   20.7632  O     
26   C        26.1379   25.6033   20.6036  C     
27   O        22.4549   28.1934   23.0494  O     
28   N        31.0125   33.2805   16.1590  N     
29   C        31.5997   33.9981   15.1785  C     
30   O        32.8611   33.7459   14.7458  O     
31   C        36.0804   27.8075   22.1429  C     
32   O        35.9604   27.1995   23.3578  O     
33   O        36.8636   28.9061   22.1153  O     
34   O        30.8534   34.9905   14.6249  O     
35   C        31.1239   35.9378   13.5764  C     
36   C        31.7807   35.2178   12.3612  C     
37   C        29.7356   36.5116   13.1663  C     
38   C        32.0313   37.0854   14.1106  C     
39   O        34.0283   28.7592   21.7959  O     
40   C        34.9191   27.7643   21.2237  C     
41   C        34.2361   26.3605   21.1414  C     
42   O        34.3724   25.5448   22.3024  O     
43   H        30.3451   30.7697   20.2655  H     
44   H        31.4810   29.1516   21.6401  H     
45   H        35.1733   30.3380   19.9985  H     
46   H        34.0482   31.9335   18.6014  H     
47   H        30.3416   32.5282   18.6716  H     
48   H        31.8010   33.4820   18.6644  H     
49   H        32.6557   32.1567   16.6954  H     
50   H        29.2215   31.4020   17.2219  H     
51   H        28.1248   29.7549   15.8900  H     
52   H        29.5690   28.7720   15.9646  H     
53   H        28.6718   27.7232   17.7306  H     
54   H        29.0308   29.1332   18.6949  H     
55   H        26.3702   29.0891   17.2356  H     
56   H        26.5761   27.9592   18.5481  H     
57   H        27.1067   30.8726   19.1221  H     
58   H        25.4561   30.3021   18.8887  H     
59   H        23.5456   32.4598   22.2596  H     
60   H        22.0811   30.7408   23.1143  H     
61   H        25.5637   31.8561   21.0749  H     
62   H        26.8393   25.3773   21.4069  H     
63   H        26.6578   25.5373   19.6476  H     
64   H        25.3154   24.8859   20.6173  H     
65   H        21.6177   28.2418   22.5380  H     
66   H        30.1281   33.5713   16.4256  H     
67   H        32.7610   34.8184   12.6292  H     
68   H        31.9126   35.9093   11.5268  H     
69   H        31.1556   34.3867   12.0295  H     
70   H        29.0908   35.7192   12.7768  H     
71   H        29.8408   37.2796   12.3966  H     
72   H        29.2374   36.9526   14.0309  H     
73   H        31.5766   37.5510   14.9878  H     
74   H        32.1757   37.8521   13.3457  H     
75   H        33.0120   36.7072   14.3975  H     
76   H        35.2738   28.0353   20.2106  H     
77   H        33.1620   26.4867   20.9597  H     
78   H        34.6535   25.8026   20.3008  H     
79   H        35.3472   25.4482   22.4139  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   39 1
     8    5    6 1
     9    7    8 1
    10    8    9 1
    11    8   28 1
    12    9   10 2
    13    9   11 am
    14   11   12 1
    15   12   13 1
    16   13   14 1
    17   14   15 1
    18   15   16 1
    19   16   17 1
    20   17   21 1
    21   17   22 2
    22   18   19 2
    23   18   22 1
    24   19   20 1
    25   20   21 2
    26   20   27 1
    27   21   23 1
    28   23   24 2
    29   23   25 1
    30   25   26 1
    31   28   29 am
    32   29   30 2
    33   29   34 1
    34   31   32 2
    35   31   33 1
    36   31   40 1
    37   34   35 1
    38   35   36 1
    39   35   37 1
    40   35   38 1
    41   39   40 1
    42   40   41 1
    43   41   42 1
    44    2   43 1
    45    3   44 1
    46    5   45 1
    47    6   46 1
    48    7   47 1
    49    7   48 1
    50    8   49 1
    51   11   50 1
    52   12   51 1
    53   12   52 1
    54   13   53 1
    55   13   54 1
    56   14   55 1
    57   14   56 1
    58   15   57 1
    59   15   58 1
    60   18   59 1
    61   19   60 1
    62   22   61 1
    63   26   62 1
    64   26   63 1
    65   26   64 1
    66   27   65 1
    67   28   66 1
    68   36   67 1
    69   36   68 1
    70   36   69 1
    71   37   70 1
    72   37   71 1
    73   37   72 1
    74   38   73 1
    75   38   74 1
    76   38   75 1
    77   40   76 1
    78   41   77 1
    79   41   78 1
    80   42   79 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 14.7692
  Crash		| -2.6571
  Polar		| 12.1332
  FragIndex	| 1
  FragRMSD	| 0.655