@<TRIPOS>MOLECULE
BindingDB_50216506
 54 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.3401   13.7018  114.2058  C     
2    C        19.1624   14.1426  112.8845  C     
3    C        18.1942   13.5672  112.0206  C     
4    C        17.4006   12.5131  112.5659  C     
5    C        17.5143   12.1185  113.9187  C     
6    C        18.5080   12.6916  114.7313  C     
7    C        17.9821   13.9958  110.5896  C     
8    N        16.6488   14.4411  110.4565  N     
9    C        16.3220   15.6391  110.0683  C     
10   N        17.2456   16.5159  109.8222  N     
11   C        18.5188   16.2206  109.6875  C     
12   C        18.9520   14.9624  109.9946  C     
13   S        14.7041   15.9987  109.6749  S     
14   C        20.2367   14.5781  109.8240  C     
15   O        20.8192   14.1459  110.8162  O     
16   O        16.6890   11.1888  114.4713  O     
17   C        19.3383   17.3017  109.1365  C     
18   N        20.8007   14.6226  108.6222  N     
19   C        22.1242   14.1877  108.2934  C     
20   C        22.7856   15.1294  107.2470  C     
21   O        21.8217   15.4604  106.2258  O     
22   C        22.1588   16.5699  105.3799  C     
23   C        21.1228   17.7221  105.4865  C     
24   O        19.8752   17.3343  106.1169  O     
25   C        19.0234   16.4548  105.3562  C     
26   C        17.7062   16.1870  106.1119  C     
27   N        17.7550   15.0956  106.9628  N     
28   N        17.2846   14.0464  106.7636  N     
29   N        16.8167   12.9995  106.5483  N     
30   H        20.0658   14.1015  114.7997  H     
31   H        19.7892   14.8801  112.5663  H     
32   H        16.6950   12.0509  111.9785  H     
33   H        18.6097   12.3867  115.6976  H     
34   H        18.0313   13.0845  109.9851  H     
35   H        15.9516   13.8474  110.6609  H     
36   H        16.9756   17.3870  109.6038  H     
37   H        15.9950   10.9979  113.8038  H     
38   H        18.8553   17.7231  108.2499  H     
39   H        20.3404   16.9927  108.8347  H     
40   H        19.4437   18.0943  109.8818  H     
41   H        20.2688   15.0028  107.9020  H     
42   H        22.7417   14.1345  109.1918  H     
43   H        22.0584   13.1819  107.8711  H     
44   H        23.1500   16.0258  107.7582  H     
45   H        23.6355   14.6081  106.7944  H     
46   H        23.1712   16.9412  105.5712  H     
47   H        22.1546   16.1956  104.3591  H     
48   H        21.5509   18.5120  106.1066  H     
49   H        20.9368   18.1486  104.4961  H     
50   H        18.7812   16.9180  104.3950  H     
51   H        19.5277   15.5047  105.1681  H     
52   H        17.4747   17.0523  106.7210  H     
53   H        16.8939   16.0758  105.3853  H     
54   H        16.7507   12.3490  107.2217  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   16 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   17 1
    17   12   14 1
    18   14   15 2
    19   14   18 am
    20   18   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   26   27 1
    29   27   28 2
    30   28   29 2
    31    1   30 1
    32    2   31 1
    33    4   32 1
    34    6   33 1
    35    7   34 1
    36    8   35 1
    37   10   36 1
    38   16   37 1
    39   17   38 1
    40   17   39 1
    41   17   40 1
    42   18   41 1
    43   19   42 1
    44   19   43 1
    45   20   44 1
    46   20   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   25   50 1
    52   25   51 1
    53   26   52 1
    54   26   53 1
    55   29   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4922
  Crash		| -2.4254
  Polar		| 2.2971
  FragIndex	| 1
  FragRMSD	| 0.363