@<TRIPOS>MOLECULE
BindingDB_23905
 97 99 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.6601   66.5402   28.5296  C     
2    C        16.8986   65.2066   29.0268  C     
3    S        18.4734   64.4228   28.8523  S     
4    O        19.7291   65.2408   28.3664  O     
5    O        19.0062   63.8087   30.2183  O     
6    N        18.4092   63.1543   27.7264  N     
7    C        18.3557   63.3684   26.2988  C     
8    C        17.0942   62.8955   25.7041  C     
9    O        16.7170   61.7979   26.1088  O     
10   C        19.6369   62.8515   25.5620  C     
11   C        19.5854   61.4620   25.0323  C     
12   C        19.2827   61.2288   23.6687  C     
13   C        19.2504   59.9217   23.1547  C     
14   C        19.5417   58.8324   23.9895  C     
15   C        19.8631   59.0163   25.3556  C     
16   C        19.8483   60.3463   25.8623  C     
17   C        20.2725   57.9146   26.1668  C     
18   N        20.9530   58.0748   27.3165  N     
19   N        20.0845   56.6266   25.8204  N     
20   C        14.4645   65.6043   24.0566  C     
21   C        14.0418   64.2252   24.6578  C     
22   C        15.0539   63.0878   24.3547  C     
23   C        16.8570   64.6844   23.9910  C     
24   C        15.9644   65.8920   24.3583  C     
25   C        13.5811   66.7949   24.5615  C     
26   N        16.4026   63.5093   24.7233  N     
27   C        15.3083   66.9378   28.3364  C     
28   C        14.2114   66.1516   28.7351  C     
29   C        12.2510   67.0133   23.8040  C     
30   N        12.5053   67.2785   22.4230  N     
31   C        11.7917   66.8777   21.3533  C     
32   N        10.6511   66.1668   21.3908  N     
33   N        12.2448   67.2230   20.1371  N     
34   C        14.4967   64.9590   29.4283  C     
35   C        15.8074   64.4538   29.5780  C     
36   C        12.8076   66.6399   28.5426  C     
37   C        11.8264   65.5720   27.9690  C     
38   C        12.2539   67.2496   29.8589  C     
39   C        15.9466   63.2140   30.4441  C     
40   C        15.7632   63.6020   31.9384  C     
41   C        15.0370   62.0140   30.0588  C     
42   C        17.7107   67.6064   28.2638  C     
43   C        18.5784   67.9704   29.5070  C     
44   C        18.5281   67.4343   26.9404  C     
45   H        18.2899   62.2523   28.0706  H     
46   H        18.3714   64.4551   26.1855  H     
47   H        19.8527   63.5319   24.7319  H     
48   H        20.4967   62.9458   26.2255  H     
49   H        19.0737   62.0072   23.0417  H     
50   H        19.0241   59.7644   22.1662  H     
51   H        19.5342   57.8984   23.5659  H     
52   H        20.0513   60.5249   26.8482  H     
53   H        21.2726   57.2935   27.7880  H     
54   H        21.1573   58.9566   27.6555  H     
55   H        20.5298   55.9280   26.3234  H     
56   H        14.3684   65.5378   22.9695  H     
57   H        13.9585   64.3106   25.7424  H     
58   H        13.0644   63.9440   24.2636  H     
59   H        14.7037   62.1906   24.8757  H     
60   H        15.0172   62.8466   23.2903  H     
61   H        16.7854   64.4957   22.9179  H     
62   H        17.8948   64.9603   24.1548  H     
63   H        16.2984   66.7630   23.7875  H     
64   H        16.0880   66.1186   25.4210  H     
65   H        13.3586   66.6582   25.6201  H     
66   H        14.1428   67.7295   24.4859  H     
67   H        15.1042   67.8525   27.9325  H     
68   H        11.5805   66.1665   23.9744  H     
69   H        11.7658   67.8997   24.2113  H     
70   H        13.2816   67.8315   22.2315  H     
71   H        10.2247   65.9184   20.5505  H     
72   H        11.7724   66.9189   19.3478  H     
73   H        13.0637   67.7380   20.0505  H     
74   H        13.7059   64.4513   29.8339  H     
75   H        12.8140   67.4468   27.8091  H     
76   H        12.2495   65.0988   27.0797  H     
77   H        10.8775   66.0401   27.6869  H     
78   H        11.6060   64.7886   28.7040  H     
79   H        12.1604   66.4838   30.6400  H     
80   H        11.2704   67.6938   29.6847  H     
81   H        12.9231   68.0354   30.2229  H     
82   H        16.9485   62.7995   30.3683  H     
83   H        16.4648   64.3956   32.2078  H     
84   H        15.9644   62.7389   32.5792  H     
85   H        14.7424   63.9516   32.1344  H     
86   H        13.9796   62.2054   30.2626  H     
87   H        15.3285   61.1380   30.6463  H     
88   H        15.1574   61.7677   29.0011  H     
89   H        17.1808   68.5504   28.1070  H     
90   H        17.9204   68.3023   30.3231  H     
91   H        19.2403   68.8131   29.2595  H     
92   H        19.1906   67.1487   29.8567  H     
93   H        19.5504   67.1604   27.1047  H     
94   H        18.6007   68.4110   26.4189  H     
95   H        18.0285   66.7592   26.2288  H     
96   H        19.5665   56.3887   25.0388  H     
97   H        10.2586   65.8961   22.2353  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   27 2
     3    1   42 1
     4    2    3 1
     5    2   35 2
     6    3    4 2
     7    3    5 2
     8    3    6 1
     9    6    7 1
    10    7    8 1
    11    7   10 1
    12    8    9 2
    13    8   26 am
    14   10   11 1
    15   11   12 1
    16   11   16 2
    17   12   13 2
    18   13   14 1
    19   14   15 2
    20   15   16 1
    21   15   17 1
    22   17   18 1
    23   17   19 2
    24   20   21 1
    25   20   24 1
    26   20   25 1
    27   21   22 1
    28   22   26 1
    29   23   24 1
    30   23   26 1
    31   25   29 1
    32   27   28 1
    33   28   34 2
    34   28   36 1
    35   29   30 1
    36   30   31 1
    37   31   32 2
    38   31   33 1
    39   34   35 1
    40   35   39 1
    41   36   37 1
    42   36   38 1
    43   39   40 1
    44   39   41 1
    45   42   43 1
    46   42   44 1
    47    6   45 1
    48    7   46 1
    49   10   47 1
    50   10   48 1
    51   12   49 1
    52   13   50 1
    53   14   51 1
    54   16   52 1
    55   18   53 1
    56   18   54 1
    57   19   55 1
    58   20   56 1
    59   21   57 1
    60   21   58 1
    61   22   59 1
    62   22   60 1
    63   23   61 1
    64   23   62 1
    65   24   63 1
    66   24   64 1
    67   25   65 1
    68   25   66 1
    69   27   67 1
    70   29   68 1
    71   29   69 1
    72   30   70 1
    73   32   71 1
    74   33   72 1
    75   33   73 1
    76   34   74 1
    77   36   75 1
    78   37   76 1
    79   37   77 1
    80   37   78 1
    81   38   79 1
    82   38   80 1
    83   38   81 1
    84   39   82 1
    85   40   83 1
    86   40   84 1
    87   40   85 1
    88   41   86 1
    89   41   87 1
    90   41   88 1
    91   42   89 1
    92   43   90 1
    93   43   91 1
    94   43   92 1
    95   44   93 1
    96   44   94 1
    97   44   95 1
    98   19   96 1
    99   32   97 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.1700
  Crash		| -2.8473
  Polar		| 8.2010
  FragIndex	| 1
  FragRMSD	| 0.870