@<TRIPOS>MOLECULE
BindingDB_11453
 57 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.0420  133.0578   34.2359  C     
2    C        35.6345  133.8746   33.2380  C     
3    C        35.6061  135.2870   33.3563  C     
4    C        34.9285  135.8677   34.4482  C     
5    C        34.3673  135.0568   35.4506  C     
6    C        34.4271  133.6474   35.3557  C     
7    N        36.2171  136.1300   32.4777  N     
8    C        37.2079  135.8786   31.6124  C     
9    C        38.1828  134.9842   31.8799  C     
10   C        39.1844  134.7326   30.9173  C     
11   C        38.2818  136.4275   29.5704  C     
12   C        37.0355  137.9776   28.8595  C     
13   N        39.2176  135.4649   29.7773  N     
14   N        37.3011  136.6257   30.4835  N     
15   N        36.5323  137.5714   30.0395  N     
16   N        38.1296  137.2617   28.5491  N     
17   S        33.7727  132.6143   36.5965  S     
18   O        32.7700  133.3637   37.5810  O     
19   O        32.8457  131.5837   35.8159  O     
20   N        40.0728  133.7326   31.1646  N     
21   C        40.9863  133.1725   30.2169  C     
22   C        40.2113  132.4827   29.0458  C     
23   C        39.4443  131.2188   29.5189  C     
24   C        40.3583  130.2000   30.2533  C     
25   C        41.1910  130.8691   31.3826  C     
26   C        41.9352  132.1435   30.9017  C     
27   N        41.2348  129.4906   29.3071  N     
28   N        34.9745  131.7988   37.4699  N     
29   C        35.6977  132.5669   38.4414  C     
30   C        34.9304  130.3686   37.5735  C     
31   H        35.0967  132.0443   34.1361  H     
32   H        36.0686  133.4234   32.4358  H     
33   H        34.8976  136.8871   34.5494  H     
34   H        33.9296  135.5036   36.2625  H     
35   H        35.9032  137.0563   32.5101  H     
36   H        38.2026  134.4816   32.7310  H     
37   H        36.6320  138.7038   28.2691  H     
38   H        40.0136  133.3037   32.0335  H     
39   H        41.6063  133.9753   29.8097  H     
40   H        39.5021  133.1837   28.5988  H     
41   H        40.9247  132.2066   28.2671  H     
42   H        38.6408  131.5252   30.1931  H     
43   H        38.9776  130.7388   28.6540  H     
44   H        39.7180  129.4368   30.7085  H     
45   H        40.5223  131.1340   32.2028  H     
46   H        41.9159  130.1525   31.7728  H     
47   H        42.7170  131.8511   30.1931  H     
48   H        42.4321  132.6148   31.7549  H     
49   H        40.6613  129.0200   28.6119  H     
50   H        41.7802  128.7920   29.8118  H     
51   H        41.8685  130.1328   28.8275  H     
52   H        35.9791  133.5441   38.0391  H     
53   H        36.6173  132.0630   38.7408  H     
54   H        35.0802  132.7195   39.3302  H     
55   H        34.2015  130.0721   38.3315  H     
56   H        35.9055  129.9675   37.8577  H     
57   H        34.6591  129.9062   36.6208  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    6   17 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   20 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 2
    22   17   19 2
    23   17   28 1
    24   21   20 1
    25   21   22 1
    26   21   26 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   24   27 1
    31   25   26 1
    32   28   29 1
    33   28   30 1
    34    1   31 1
    35    2   32 1
    36    4   33 1
    37    5   34 1
    38    7   35 1
    39    9   36 1
    40   12   37 1
    41   20   38 1
    42   21   39 1
    43   22   40 1
    44   22   41 1
    45   23   42 1
    46   23   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   27   50 1
    54   27   51 1
    55   29   52 1
    56   29   53 1
    57   29   54 1
    58   30   55 1
    59   30   56 1
    60   30   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6219
  Crash		| -1.6849
  Polar		| 3.2465
  FragIndex	| 1
  FragRMSD	| 0.295