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


@<TRIPOS>ATOM
1    C        -3.2228    3.8932   14.5804  C     
2    C        -3.2678    4.9481   13.7252  C     
3    N        -4.4567    5.5137   13.3363  N     
4    S        -5.8492    5.3866   14.2965  S     
5    O        -6.0280    6.5394   15.3748  O     
6    O        -7.1803    5.1235   13.4654  O     
7    C        -4.3277    3.3277   15.2027  C     
8    C        -5.5860    3.9286   15.1620  C     
9    C        -4.3194    2.1308   15.9496  C     
10   C        -5.5593    1.7828   16.4957  C     
11   S        -6.7034    2.9852   16.0560  S     
12   N        -7.5513    0.3154   17.8709  N     
13   S        -5.9484    0.3597   17.3912  S     
14   O        -5.8082   -0.8745   16.4043  O     
15   O        -4.9909    0.0716   18.6244  O     
16   C        -1.9957    5.5005   13.2020  C     
17   C        -4.6881    5.9347   12.0520  C     
18   C        -5.0157    7.2790   11.7797  C     
19   C        -5.3172    7.7075   10.4689  C     
20   C        -5.2896    6.7757    9.4084  C     
21   C        -4.9334    5.4364    9.6666  C     
22   C        -4.6486    5.0187   10.9783  C     
23   O        -5.5714    9.0264   10.1981  O     
24   C        -6.8376    9.5062   10.6801  C     
25   C        -1.5563    8.7593   15.2962  C     
26   C        -2.3054    7.5000   14.7972  C     
27   C        -1.3044    7.8480   12.5628  C     
28   C        -0.6005    9.1143   13.1118  C     
29   N        -1.5511    6.8674   13.6682  N     
30   O        -1.3375    9.6830   14.2114  O     
31   O        -5.5372    7.1834    8.1243  O     
32   C        -6.8698    6.8876    7.6697  C     
33   H        -2.3441    3.4783   14.7936  H     
34   H        -3.4839    1.5534   16.0738  H     
35   H        -7.8518    0.9094   18.5735  H     
36   H        -8.1968   -0.1575   17.3262  H     
37   H        -1.1570    4.8420   13.4479  H     
38   H        -2.0462    5.4564   12.1117  H     
39   H        -5.0410    7.9532   12.5450  H     
40   H        -4.8877    4.7609    8.8994  H     
41   H        -4.4164    4.0375   11.1491  H     
42   H        -7.6674    8.9086   10.2979  H     
43   H        -6.9700   10.5310   10.3348  H     
44   H        -6.8675    9.5123   11.7722  H     
45   H        -2.1512    9.2619   16.0591  H     
46   H        -0.6037    8.4738   15.7513  H     
47   H        -2.3942    6.7997   15.6296  H     
48   H        -3.3107    7.7890   14.4789  H     
49   H        -2.2446    8.1351   12.0874  H     
50   H        -0.6559    7.4048   11.8018  H     
51   H         0.4166    8.8672   13.4320  H     
52   H        -0.5319    9.8641   12.3208  H     
53   H        -0.6199    6.7055   14.0590  H     
54   H        -7.0670    5.8122    7.6699  H     
55   H        -6.9670    7.2486    6.6456  H     
56   H        -7.6230    7.3920    8.2796  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	| 3.6971
  Crash		| -4.0127
  Polar		| 1.7803
  FragIndex	| 1
  FragRMSD	| 0.954