@<TRIPOS>MOLECULE
BindingDB_5538
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.9308   45.1936   51.3074  C     
2    C         7.5038   43.5452   49.6471  C     
3    N         8.7995   43.9948   49.6286  N     
4    N         6.6020   44.1532   50.4797  N     
5    C         8.2588   45.6443   51.2814  C     
6    C         9.1653   45.0271   50.4283  C     
7    C        10.1725   46.5825   51.5324  C     
8    N         8.8948   46.6049   51.9596  N     
9    N        10.3418   45.6327   50.6003  N     
10   O         6.0558   45.7009   52.2351  O     
11   N         7.1610   42.4995   48.8455  N     
12   C         4.7473   46.0485   51.7422  C     
13   C         3.7570   46.2897   52.9183  C     
14   C         1.3686   45.5278   54.6235  C     
15   C         1.2775   46.6503   53.5574  C     
16   C         2.2874   46.4469   52.3965  C     
17   C         3.8270   45.1491   53.9843  C     
18   C         2.8189   45.3561   55.1455  C     
19   C         5.9714   41.8305   48.7596  C     
20   C         3.9172   40.9171   49.7470  C     
21   C         3.4525   40.5617   48.4667  C     
22   C         4.2695   40.7655   47.3162  C     
23   C         5.5207   41.3950   47.4858  C     
24   C         5.1717   41.5294   49.8952  C     
25   C         4.2867   41.3938   44.5901  C     
26   S         3.6141   40.2114   45.7859  S     
27   H        10.9067   47.2082   51.8603  H     
28   H        11.1731   45.4146   50.1491  H     
29   H         7.8615   42.1888   48.2432  H     
30   H         4.8374   46.9675   51.1548  H     
31   H         4.3329   45.2671   51.1011  H     
32   H         4.0427   47.2273   53.4018  H     
33   H         0.7062   45.7694   55.4647  H     
34   H         1.0315   44.5810   54.1857  H     
35   H         0.2577   46.6751   53.1573  H     
36   H         1.4781   47.6078   54.0407  H     
37   H         2.2236   47.3100   51.7306  H     
38   H         1.9977   45.5575   51.8242  H     
39   H         3.6200   44.1846   53.5068  H     
40   H         4.8295   45.1063   54.4117  H     
41   H         3.0976   46.2563   55.7185  H     
42   H         2.8627   44.5000   55.8222  H     
43   H         3.3419   40.7381   50.5807  H     
44   H         2.5347   40.1130   48.3802  H     
45   H         6.1394   41.5476   46.6860  H     
46   H         5.5092   41.7641   50.8403  H     
47   H         4.1228   42.4293   44.9088  H     
48   H         3.7828   41.2253   43.6386  H     
49   H         5.3542   41.2306   44.4284  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   10 1
     4    2    3 1
     5    2    4 2
     6    2   11 1
     7    3    6 2
     8    5    6 1
     9    5    8 1
    10    6    9 1
    11    7    8 2
    12    7    9 1
    13   10   12 1
    14   11   19 1
    15   12   13 1
    16   13   16 1
    17   13   17 1
    18   14   15 1
    19   14   18 1
    20   15   16 1
    21   17   18 1
    22   19   23 1
    23   19   24 2
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   22   23 2
    28   22   26 1
    29   25   26 1
    30    7   27 1
    31    9   28 1
    32   11   29 1
    33   12   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   14   34 1
    38   15   35 1
    39   15   36 1
    40   16   37 1
    41   16   38 1
    42   17   39 1
    43   17   40 1
    44   18   41 1
    45   18   42 1
    46   20   43 1
    47   21   44 1
    48   23   45 1
    49   24   46 1
    50   25   47 1
    51   25   48 1
    52   25   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6868
  Crash		| -0.5237
  Polar		| 2.8432
  FragIndex	| 1
  FragRMSD	| 0.158