@<TRIPOS>MOLECULE
BindingDB_50341989
 60 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        63.0902   34.2560   24.5444  O     
2    S        62.0383   34.8969   23.5379  S     
3    O        62.8221   36.0634   22.7979  O     
4    N        60.8108   35.6512   24.4177  N     
5    C        59.9327   34.9641   25.1707  C     
6    N        59.8530   33.6245   25.3437  N     
7    C        58.8612   33.2056   26.1701  C     
8    C        58.0760   34.2210   26.7167  C     
9    S        58.6895   35.7009   26.1026  S     
10   C        61.4374   33.8044   22.3269  C     
11   C        61.5936   32.4033   22.4699  C     
12   C        61.0926   31.5309   21.4911  C     
13   C        60.7445   34.3028   21.2049  C     
14   C        60.2270   33.4292   20.2372  C     
15   C        60.3835   32.0257   20.3769  C     
16   N        59.9250   31.1467   19.4503  N     
17   S        58.3403   31.1584   18.8822  S     
18   O        57.9852   32.4521   18.0288  O     
19   O        58.3241   30.0277   17.7526  O     
20   C        57.1063   30.6845   20.0224  C     
21   C        55.7979   31.2298   19.9303  C     
22   C        57.3939   29.7287   21.0250  C     
23   C        56.3670   29.3142   21.8924  C     
24   O        56.4346   28.3856   22.8816  O     
25   C        55.0862   29.8313   21.7782  C     
26   C        54.7855   30.8061   20.8136  C     
27   C        54.3375   29.1952   22.7198  C     
28   C        55.1671   28.3305   23.3327  C     
29   C        54.8349   27.3834   24.3897  C     
30   C        55.3769   25.9466   24.1191  C     
31   C        53.0040   29.3527   22.9023  C     
32   O        52.3344   29.1120   21.8932  O     
33   C        52.3728   29.7850   24.0853  C     
34   C        51.0012   30.1660   24.0642  C     
35   C        50.3267   30.5480   25.2339  C     
36   Br       48.5197   30.9973   25.1225  Br    
37   C        51.0046   30.5524   26.4700  C     
38   O        50.3300   30.8864   27.6049  O     
39   C        52.3657   30.1825   26.5192  C     
40   C        53.0498   29.8205   25.3318  C     
41   Br       53.2694   30.0743   28.1477  Br    
42   H        60.7422   36.6189   24.3848  H     
43   H        58.7034   32.2183   26.3704  H     
44   H        57.2898   34.1105   27.3575  H     
45   H        62.0776   32.0162   23.2847  H     
46   H        61.2239   30.5203   21.6042  H     
47   H        60.6204   35.3136   21.0801  H     
48   H        59.7528   33.8214   19.4233  H     
49   H        60.4211   30.3186   19.3333  H     
50   H        55.5777   31.9294   19.2207  H     
51   H        58.3272   29.3265   21.1153  H     
52   H        53.8418   31.1903   20.7351  H     
53   H        55.2718   27.7442   25.3209  H     
54   H        53.7558   27.2993   24.5335  H     
55   H        54.9543   25.5458   23.1949  H     
56   H        55.1120   25.2883   24.9399  H     
57   H        56.4626   25.9529   24.0357  H     
58   H        50.4720   30.1692   23.1830  H     
59   H        50.7103   31.7423   27.8905  H     
60   H        54.0379   29.5342   25.3976  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 2
     3    2    4 1
     4    2   10 1
     5    4    5 1
     6    5    6 2
     7    5    9 1
     8    6    7 1
     9    7    8 2
    10    8    9 1
    11   10   11 2
    12   10   13 1
    13   11   12 1
    14   12   15 2
    15   13   14 2
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 2
    20   17   19 2
    21   17   20 1
    22   20   21 2
    23   20   22 1
    24   21   26 1
    25   22   23 2
    26   23   24 1
    27   23   25 1
    28   24   28 1
    29   25   26 2
    30   25   27 1
    31   27   28 2
    32   27   31 1
    33   28   29 1
    34   29   30 1
    35   31   32 2
    36   31   33 1
    37   33   34 2
    38   33   40 1
    39   34   35 1
    40   35   36 1
    41   35   37 2
    42   37   38 1
    43   37   39 1
    44   39   40 2
    45   39   41 1
    46    4   42 1
    47    7   43 1
    48    8   44 1
    49   11   45 1
    50   12   46 1
    51   13   47 1
    52   14   48 1
    53   16   49 1
    54   21   50 1
    55   22   51 1
    56   26   52 1
    57   29   53 1
    58   29   54 1
    59   30   55 1
    60   30   56 1
    61   30   57 1
    62   34   58 1
    63   38   59 1
    64   40   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6501
  Crash		| -2.0293
  Polar		| 1.2895
  FragIndex	| 1
  FragRMSD	| 0.799