@<TRIPOS>MOLECULE
BindingDB_23908
 78 82 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.8664   64.4479   28.3176  C     
2    C        17.0628   65.1266   28.6375  C     
3    S        18.5781   64.2586   28.7217  S     
4    O        19.8351   65.2192   28.8752  O     
5    O        18.5475   63.4114   30.0669  O     
6    N        18.8373   63.1486   27.4785  N     
7    C        18.6257   63.4613   26.0924  C     
8    C        17.2868   63.0596   25.6242  C     
9    O        16.8235   62.0711   26.1938  O     
10   C        19.7899   62.8580   25.2341  C     
11   C        19.5931   61.4331   24.8272  C     
12   C        18.9986   61.1207   23.5830  C     
13   C        18.7607   59.7858   23.2236  C     
14   C        19.1360   58.7465   24.0936  C     
15   C        19.7683   59.0120   25.3343  C     
16   C        19.9598   60.3756   25.6890  C     
17   C        20.2290   57.9502   26.1757  C     
18   N        20.0498   56.6519   25.8894  N     
19   N        20.9485   58.1452   27.2967  N     
20   C        14.7309   65.5109   23.3025  C     
21   C        14.2811   64.3428   24.2374  C     
22   C        15.2639   63.1411   24.2279  C     
23   C        17.1296   64.5981   23.6665  C     
24   C        16.2170   65.8541   23.6615  C     
25   N        16.6106   63.5793   24.5719  N     
26   C        15.8202   67.2304   28.7580  C     
27   C        17.0268   66.5195   28.8588  C     
28   C        14.6507   65.1567   28.1812  C     
29   C        14.6306   66.5636   28.4032  C     
30   C        13.4219   67.2543   28.2465  C     
31   C        12.3116   66.6017   27.8531  C     
32   C        12.3256   65.2491   27.6403  C     
33   C        13.4535   64.5251   27.8104  C     
34   C        13.8006   66.7923   23.3525  C     
35   C        13.9714   67.7326   22.1111  C     
36   C        13.2768   67.1852   20.8331  C     
37   C        11.6102   65.9823   22.2396  C     
38   C        12.2657   66.5446   23.5268  C     
39   N        11.8500   66.8733   21.0801  N     
40   H        15.8858   63.4365   28.1644  H     
41   H        18.8999   62.2108   27.7326  H     
42   H        18.7058   64.5443   26.0220  H     
43   H        19.9210   63.4670   24.3364  H     
44   H        20.7422   62.9465   25.7715  H     
45   H        18.7104   61.8642   22.9435  H     
46   H        18.3012   59.5719   22.3376  H     
47   H        18.9746   57.7904   23.7794  H     
48   H        20.3835   60.6129   26.5923  H     
49   H        20.5141   55.9852   26.4160  H     
50   H        19.5333   56.3758   25.1242  H     
51   H        21.2689   57.3722   27.7866  H     
52   H        14.7199   65.1164   22.2834  H     
53   H        14.1836   64.7164   25.2600  H     
54   H        13.3125   63.9629   23.9166  H     
55   H        14.8583   62.3860   24.9058  H     
56   H        15.2729   62.6892   23.2321  H     
57   H        17.1597   64.1919   22.6509  H     
58   H        18.1419   64.9315   23.8870  H     
59   H        16.6304   66.5591   22.9379  H     
60   H        16.2620   66.3304   24.6479  H     
61   H        15.8208   68.2372   28.9313  H     
62   H        17.8827   67.0314   29.0859  H     
63   H        13.3748   68.2318   28.4126  H     
64   H        11.4606   67.1033   27.7362  H     
65   H        11.4861   64.7908   27.3733  H     
66   H        13.4252   63.5435   27.6660  H     
67   H        14.1064   67.3622   24.2341  H     
68   H        13.5247   68.7030   22.3445  H     
69   H        15.0216   67.9191   21.8902  H     
70   H        13.3289   67.9385   20.0438  H     
71   H        13.7867   66.2915   20.4673  H     
72   H        12.0011   64.9869   22.0243  H     
73   H        10.5308   65.8954   22.3896  H     
74   H        12.0611   65.8865   24.3704  H     
75   H        11.7807   67.4959   23.7634  H     
76   H        11.3557   67.7538   21.2439  H     
77   H        11.4573   66.4344   20.2399  H     
78   H        21.1657   59.0309   27.6196  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   28 2
     3    2    3 1
     4    2   27 2
     5    3    4 2
     6    3    5 2
     7    3    6 1
     8    6    7 1
     9    7    8 1
    10    7   10 1
    11    8    9 2
    12    8   25 am
    13   10   11 1
    14   11   12 1
    15   11   16 2
    16   12   13 2
    17   13   14 1
    18   14   15 2
    19   15   16 1
    20   15   17 1
    21   17   18 1
    22   17   19 2
    23   20   21 1
    24   20   24 1
    25   20   34 1
    26   21   22 1
    27   22   25 1
    28   23   24 1
    29   23   25 1
    30   26   27 1
    31   26   29 2
    32   28   29 1
    33   28   33 1
    34   29   30 1
    35   30   31 2
    36   31   32 1
    37   32   33 2
    38   34   35 1
    39   34   38 1
    40   35   36 1
    41   36   39 1
    42   37   38 1
    43   37   39 1
    44    1   40 1
    45    6   41 1
    46    7   42 1
    47   10   43 1
    48   10   44 1
    49   12   45 1
    50   13   46 1
    51   14   47 1
    52   16   48 1
    53   18   49 1
    54   18   50 1
    55   19   51 1
    56   20   52 1
    57   21   53 1
    58   21   54 1
    59   22   55 1
    60   22   56 1
    61   23   57 1
    62   23   58 1
    63   24   59 1
    64   24   60 1
    65   26   61 1
    66   27   62 1
    67   30   63 1
    68   31   64 1
    69   32   65 1
    70   33   66 1
    71   34   67 1
    72   35   68 1
    73   35   69 1
    74   36   70 1
    75   36   71 1
    76   37   72 1
    77   37   73 1
    78   38   74 1
    79   38   75 1
    80   39   76 1
    81   39   77 1
    82   19   78 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3452
  Crash		| -2.1250
  Polar		| 6.4386
  FragIndex	| 1
  FragRMSD	| 1.111