@<TRIPOS>MOLECULE
BindingDB_11422
 56 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -3.1869    3.4945   14.5716  C     
2    C        -2.8956    4.4666   13.6668  C     
3    N        -3.6919    5.5920   13.5139  N     
4    S        -5.1165    5.8214   14.4097  S     
5    O        -4.9828    6.9864   15.4842  O     
6    O        -6.4270    5.8953   13.5095  O     
7    C        -4.3377    3.3988   15.3319  C     
8    C        -5.3029    4.3989   15.3418  C     
9    C        -4.7097    2.2765   16.1043  C     
10   C        -5.9726    2.3739   16.6938  C     
11   S        -6.6458    3.8999   16.2819  S     
12   N        -6.1531    1.0405   19.1800  N     
13   S        -6.7702    1.1636   17.6314  S     
14   O        -8.3336    1.4572   17.7125  O     
15   O        -6.6381   -0.2607   16.9344  O     
16   C        -1.7188    4.2199   12.7992  C     
17   C        -3.3392    6.7211   12.8058  C     
18   C        -4.2519    7.3726   11.9414  C     
19   C        -3.9333    8.5985   11.3231  C     
20   C        -2.6435    9.1498   11.4780  C     
21   C        -1.7117    8.4894   12.3094  C     
22   C        -2.0723    7.3162   12.9941  C     
23   O        -4.8713    9.2477   10.5688  O     
24   C        -5.6370   10.2088   11.3235  C     
25   C        -2.5442    1.0880   10.6432  C     
26   C        -2.1206    1.8920   11.8969  C     
27   C        -1.1829    3.6299   10.4181  C     
28   C        -1.6549    2.8010    9.1945  C     
29   N        -2.0622    3.3654   11.6039  N     
30   O        -1.6998    1.4008    9.5211  O     
31   O        -2.2966   10.2554   10.7427  O     
32   C        -1.9960   11.4476   11.4885  C     
33   H        -2.5612    2.7321   14.6664  H     
34   H        -4.1226    1.4428   16.2018  H     
35   H        -5.4479    0.3961   19.3674  H     
36   H        -6.3681    1.7220   19.8427  H     
37   H        -1.3088    5.1775   12.4740  H     
38   H        -0.8988    3.7590   13.3603  H     
39   H        -5.1801    6.9687   11.7803  H     
40   H        -0.7661    8.8603   12.4260  H     
41   H        -1.4040    6.8927   13.6447  H     
42   H        -6.1854    9.7324   12.1405  H     
43   H        -6.3637   10.6714   10.6535  H     
44   H        -4.9977   10.9985   11.7279  H     
45   H        -2.4507    0.0185   10.8481  H     
46   H        -3.5892    1.2959   10.3973  H     
47   H        -2.8561    1.6880   12.6812  H     
48   H        -1.1425    1.5300   12.2454  H     
49   H        -0.1400    3.3734   10.6462  H     
50   H        -1.2273    4.6871   10.1421  H     
51   H        -2.6401    3.1458    8.8703  H     
52   H        -0.9584    2.9354    8.3646  H     
53   H        -3.0054    3.6434   11.3141  H     
54   H        -2.8052   11.7185   12.1712  H     
55   H        -1.8643   12.2666   10.7787  H     
56   H        -1.0660   11.3409   12.0494  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    2    3 1
     4    2   16 1
     5    3    4 1
     6    3   17 1
     7    4    5 2
     8    4    6 2
     9    4    8 1
    10    7    8 2
    11    7    9 1
    12    8   11 1
    13    9   10 2
    14   10   11 1
    15   10   13 1
    16   12   13 am
    17   13   14 2
    18   13   15 2
    19   16   29 1
    20   17   18 2
    21   17   22 1
    22   18   19 1
    23   19   20 2
    24   19   23 1
    25   20   21 1
    26   20   31 1
    27   21   22 2
    28   23   24 1
    29   25   26 1
    30   25   30 1
    31   26   29 1
    32   27   28 1
    33   27   29 1
    34   28   30 1
    35   31   32 1
    36    1   33 1
    37    9   34 1
    38   12   35 1
    39   12   36 1
    40   16   37 1
    41   16   38 1
    42   18   39 1
    43   21   40 1
    44   22   41 1
    45   24   42 1
    46   24   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   28   51 1
    55   28   52 1
    56   29   53 1
    57   32   54 1
    58   32   55 1
    59   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8166
  Crash		| -3.2900
  Polar		| 3.7435
  FragIndex	| 1
  FragRMSD	| 1.465