@<TRIPOS>MOLECULE
BindingDB_15337
 54 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        65.2803   -0.3909    8.3023  C     
2    C        64.9252    0.3836    7.1844  C     
3    C        64.5881    1.7372    7.3488  C     
4    C        64.6051    2.3188    8.6334  C     
5    C        64.9256    1.5420    9.7735  C     
6    C        65.2662    0.1814    9.5871  C     
7    I        65.8815   -2.3390    8.0577  I     
8    C        64.9220    2.1339   11.1431  C     
9    C        63.8948    3.1612   11.4448  C     
10   C        63.4392    5.5197   12.1747  C     
11   C        64.2828    4.3303   12.0895  C     
12   C        62.5734    2.9522   11.1721  C     
13   C        61.5629    3.9537   11.5591  C     
14   C        62.1172    5.3867   11.3803  C     
15   O        65.3211    4.3877   12.7387  O     
16   N        62.1909    1.9724   10.3335  N     
17   C        61.1353    1.1213   10.4044  C     
18   C        60.7562    0.4789    9.2110  C     
19   C        60.3966    0.8477   11.5745  C     
20   C        59.2582    0.0230   11.5268  C     
21   C        58.7968   -0.5422   10.3107  C     
22   C        59.6033   -0.3236    9.1608  C     
23   C        57.5823   -1.2519   10.2248  C     
24   C        55.1020   -1.2712   10.5696  C     
25   C        56.5101   -1.2254   11.2560  C     
26   C        56.6698   -2.3845   12.2894  C     
27   C        55.0914   -2.2522    9.4939  C     
28   O        54.0520   -2.7853    9.1367  O     
29   N        57.3207   -1.9087    9.1370  N     
30   N        56.2144   -2.4774    8.8254  N     
31   H        64.9324   -0.0339    6.2525  H     
32   H        64.3414    2.3040    6.5337  H     
33   H        64.3636    3.3073    8.7342  H     
34   H        65.5289   -0.4000   10.3853  H     
35   H        64.8025    1.3497   11.8974  H     
36   H        65.9362    2.5171   11.2737  H     
37   H        63.1953    5.6974   13.2267  H     
38   H        63.9907    6.3875   11.8052  H     
39   H        60.6478    3.8710   10.9646  H     
40   H        61.2977    3.7994   12.6090  H     
41   H        61.3879    6.1201   11.7342  H     
42   H        62.3029    5.5763   10.3175  H     
43   H        62.6813    1.9299    9.5025  H     
44   H        61.2804    0.6469    8.3497  H     
45   H        60.6847    1.2407   12.4719  H     
46   H        58.7744   -0.1533   12.4033  H     
47   H        59.3375   -0.7109    8.2527  H     
48   H        54.3142   -1.4838   11.2972  H     
49   H        54.8877   -0.2947   10.1250  H     
50   H        56.5493   -0.2813   11.8070  H     
51   H        55.7162   -2.6396   12.7506  H     
52   H        57.3351   -2.0962   13.1010  H     
53   H        57.0602   -3.2897   11.8178  H     
54   H        56.1969   -3.0613    8.0475  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5    8 1
     9    8    9 1
    10    9   11 1
    11    9   12 2
    12   10   11 1
    13   10   14 1
    14   11   15 2
    15   12   13 1
    16   12   16 1
    17   13   14 1
    18   16   17 1
    19   17   18 2
    20   17   19 1
    21   18   22 1
    22   19   20 2
    23   20   21 1
    24   21   22 2
    25   21   23 1
    26   23   25 1
    27   23   29 2
    28   24   25 1
    29   24   27 1
    30   25   26 1
    31   27   28 2
    32   27   30 1
    33   29   30 1
    34    2   31 1
    35    3   32 1
    36    4   33 1
    37    6   34 1
    38    8   35 1
    39    8   36 1
    40   10   37 1
    41   10   38 1
    42   13   39 1
    43   13   40 1
    44   14   41 1
    45   14   42 1
    46   16   43 1
    47   18   44 1
    48   19   45 1
    49   20   46 1
    50   22   47 1
    51   24   48 1
    52   24   49 1
    53   25   50 1
    54   26   51 1
    55   26   52 1
    56   26   53 1
    57   30   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6206
  Crash		| -1.3374
  Polar		| 2.4858
  FragIndex	| 1
  FragRMSD	| 0.399