@<TRIPOS>MOLECULE
BindingDB_50287550
 68 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.0669   68.3759   84.4931  C     
2    C         3.7427   69.0038   83.2811  C     
3    C         2.4904   68.7957   82.6765  C     
4    C         1.6089   67.8602   83.2479  C     
5    C         1.9615   67.1419   84.4250  C     
6    C         3.2191   67.3903   85.0404  C     
7    O         3.6274   66.6083   86.1041  O     
8    C         5.0078   66.1930   86.1429  C     
9    C         5.1852   65.0524   87.1523  C     
10   C         1.0483   66.1779   84.9446  C     
11   N         0.2758   65.4221   84.1045  N     
12   C         0.0890   65.0908   86.8275  C     
13   N         0.9240   65.9862   86.2971  N     
14   C        -0.6978   64.3113   85.9872  C     
15   C        -0.5793   64.4931   84.6160  C     
16   C        -1.4583   63.6028   84.0169  C     
17   N        -2.0611   62.9328   85.0183  N     
18   N        -1.6197   63.3468   86.1721  N     
19   C        -2.0785   62.8259   87.4114  C     
20   C        -1.7025   63.4255   82.5731  C     
21   C        -2.9964   62.6198   82.2164  C     
22   C        -3.7793   63.1833   81.0123  C     
23   O         0.0653   64.9718   88.0438  O     
24   S         2.0915   69.6968   81.2425  S     
25   N         2.2856   71.3841   81.3215  N     
26   O         2.9888   69.1545   80.0497  O     
27   O         0.6244   69.3167   80.7638  O     
28   C         1.1458   72.2543   81.4665  C     
29   C         1.0675   72.7492   82.9361  C     
30   N         2.3527   73.3360   83.4380  N     
31   C         3.4952   72.4109   83.1763  C     
32   C         3.5543   71.9523   81.6833  C     
33   C         2.6120   74.7559   83.0174  C     
34   C         3.5167   75.5362   84.0127  C     
35   O         4.8895   75.6140   83.6202  O     
36   H         4.9495   68.6080   84.9430  H     
37   H         4.4442   69.6092   82.8506  H     
38   H         0.7018   67.6896   82.8038  H     
39   H         5.3456   65.8310   85.1666  H     
40   H         5.6450   67.0243   86.4575  H     
41   H         4.8851   65.3833   88.1464  H     
42   H         6.2327   64.7492   87.1745  H     
43   H         4.5751   64.2012   86.8522  H     
44   H         1.4670   66.5224   86.8953  H     
45   H        -1.2421   62.3839   87.9549  H     
46   H        -2.8375   62.0585   87.2557  H     
47   H        -2.5141   63.6260   88.0116  H     
48   H        -1.7398   64.4193   82.1196  H     
49   H        -0.8333   62.9177   82.1466  H     
50   H        -2.7301   61.5778   82.0108  H     
51   H        -3.6998   62.6109   83.0523  H     
52   H        -4.1083   64.2008   81.2331  H     
53   H        -4.6640   62.5689   80.8283  H     
54   H        -3.1585   63.1899   80.1144  H     
55   H         1.2616   73.1199   80.8040  H     
56   H         0.1989   71.7770   81.2034  H     
57   H         0.2420   73.4576   83.0432  H     
58   H         0.8238   71.8880   83.5618  H     
59   H         2.2476   73.3577   84.4549  H     
60   H         4.4412   72.8641   83.4632  H     
61   H         3.3503   71.5612   83.8458  H     
62   H         4.3887   71.2747   81.5124  H     
63   H         3.7430   72.8205   81.0472  H     
64   H         3.0334   74.8057   82.0099  H     
65   H         1.6598   75.2923   82.9737  H     
66   H         3.1579   76.5630   84.0823  H     
67   H         3.4549   75.1015   85.0113  H     
68   H         5.2785   74.7315   83.7872  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   24 1
     6    4    5 1
     7    5    6 2
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12   10   11 2
    13   10   13 1
    14   11   15 1
    15   12   13 1
    16   12   14 1
    17   12   23 2
    18   14   15 2
    19   14   18 1
    20   15   16 1
    21   16   17 2
    22   16   20 1
    23   17   18 1
    24   18   19 1
    25   20   21 1
    26   21   22 1
    27   24   25 1
    28   24   26 2
    29   24   27 2
    30   25   28 1
    31   25   32 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35   30   33 1
    36   31   32 1
    37   33   34 1
    38   34   35 1
    39    1   36 1
    40    2   37 1
    41    4   38 1
    42    8   39 1
    43    8   40 1
    44    9   41 1
    45    9   42 1
    46    9   43 1
    47   13   44 1
    48   19   45 1
    49   19   46 1
    50   19   47 1
    51   20   48 1
    52   20   49 1
    53   21   50 1
    54   21   51 1
    55   22   52 1
    56   22   53 1
    57   22   54 1
    58   28   55 1
    59   28   56 1
    60   29   57 1
    61   29   58 1
    62   30   59 1
    63   31   60 1
    64   31   61 1
    65   32   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   34   66 1
    70   34   67 1
    71   35   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6504
  Crash		| -2.1903
  Polar		| 4.3098
  FragIndex	| 1
  FragRMSD	| 1.241