@<TRIPOS>MOLECULE
BindingDB_50216505
 71 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.8745   23.4480  114.7716  C     
2    C        14.0385   22.0536  114.7151  C     
3    C        13.1240   21.1901  115.3636  C     
4    C        12.0361   21.7680  116.0641  C     
5    C        11.8635   23.1681  116.1157  C     
6    C        12.7874   24.0040  115.4615  C     
7    C        13.2725   19.6990  115.2680  C     
8    N        13.0595   19.1740  116.5557  N     
9    C        12.1362   18.3024  116.8098  C     
10   N        11.3680   17.8579  115.8653  N     
11   C        11.4675   18.2137  114.5965  C     
12   C        12.4062   19.1284  114.2039  C     
13   S        11.8557   17.8566  118.4311  S     
14   C        12.6188   19.5650  112.8882  C     
15   O        11.6608   19.5121  111.9300  O     
16   O        13.7996   20.1579  112.5681  O     
17   O        10.8196   23.7330  116.7744  O     
18   C        10.5341   17.5556  113.6891  C     
19   C        14.1892   20.8090  111.3482  C     
20   C        14.0333   19.9759  110.0542  C     
21   O        14.7977   18.7581  110.1313  O     
22   C        14.1042   17.5526  110.4840  C     
23   C        14.2894   16.5368  109.3186  C     
24   O        15.6276   16.1310  109.0449  O     
25   C        16.5084   15.5297  109.8982  C     
26   C        17.7860   15.0594  109.5081  C     
27   O        16.1309   15.4437  111.2059  O     
28   C        18.1774   14.9110  108.2008  C     
29   N        19.3685   14.4117  107.9171  N     
30   C        20.2491   14.0386  108.7880  C     
31   N        20.0104   14.1755  110.0538  N     
32   C        18.8228   14.7432  110.5466  C     
33   C        17.3718   15.2575  107.0368  C     
34   S        21.8178   13.6373  108.2750  S     
35   C        18.4248   13.8849  111.7087  C     
36   C        19.1580   13.9986  112.9192  C     
37   C        18.7553   13.3029  114.0727  C     
38   C        17.6101   12.4902  114.0413  C     
39   C        16.8976   12.3246  112.8397  C     
40   C        17.3277   12.9953  111.6728  C     
41   O        15.7800   11.5480  112.7813  O     
42   H        14.5450   24.0597  114.2970  H     
43   H        14.8289   21.6713  114.1948  H     
44   H        11.3542   21.1670  116.5403  H     
45   H        12.6725   25.0187  115.4967  H     
46   H        14.3045   19.4239  115.0244  H     
47   H        13.6104   19.4609  117.2562  H     
48   H        10.6841   17.2629  116.1067  H     
49   H        10.3639   23.0075  117.2605  H     
50   H        11.0751   17.0541  112.8824  H     
51   H         9.8507   18.2953  113.2650  H     
52   H         9.9211   16.7978  114.1891  H     
53   H        13.6255   21.7397  111.2436  H     
54   H        15.2474   21.0749  111.4625  H     
55   H        12.9827   19.7825  109.8366  H     
56   H        14.4429   20.5535  109.2215  H     
57   H        14.5160   17.2028  111.4185  H     
58   H        13.0316   17.6866  110.6448  H     
59   H        13.6648   15.6545  109.4964  H     
60   H        13.9109   17.0174  108.4064  H     
61   H        19.6045   14.3485  107.0166  H     
62   H        20.6692   13.9083  110.6615  H     
63   H        19.1069   15.7266  110.9395  H     
64   H        16.4270   14.7072  107.0594  H     
65   H        17.8648   15.0063  106.0941  H     
66   H        17.1849   16.3332  107.0341  H     
67   H        19.9791   14.6071  112.9796  H     
68   H        19.2853   13.4030  114.9395  H     
69   H        17.3006   12.0145  114.8938  H     
70   H        16.7991   12.8672  110.8053  H     
71   H        15.6883   11.1313  113.6658  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   26   28 2
    30   26   32 1
    31   28   29 1
    32   28   33 1
    33   29   30 1
    34   30   31 1
    35   30   34 2
    36   31   32 1
    37   32   35 1
    38   35   36 1
    39   35   40 2
    40   36   37 2
    41   37   38 1
    42   38   39 2
    43   39   40 1
    44   39   41 1
    45    1   42 1
    46    2   43 1
    47    4   44 1
    48    6   45 1
    49    7   46 1
    50    8   47 1
    51   10   48 1
    52   17   49 1
    53   18   50 1
    54   18   51 1
    55   18   52 1
    56   19   53 1
    57   19   54 1
    58   20   55 1
    59   20   56 1
    60   22   57 1
    61   22   58 1
    62   23   59 1
    63   23   60 1
    64   29   61 1
    65   31   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   33   66 1
    70   36   67 1
    71   37   68 1
    72   38   69 1
    73   40   70 1
    74   41   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5261
  Crash		| -2.6722
  Polar		| 1.4411
  FragIndex	| 1
  FragRMSD	| 1.183