@<TRIPOS>MOLECULE
BindingDB_50216512
 54 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.1960   13.9245  114.1355  C     
2    C        19.1371   14.2005  112.7589  C     
3    C        18.3085   13.4464  111.8832  C     
4    C        17.4928   12.4388  112.4670  C     
5    C        17.4931   12.2115  113.8588  C     
6    C        18.3661   12.9348  114.6835  C     
7    C        18.2129   13.7152  110.4034  C     
8    N        16.8499   13.9561  110.1009  N     
9    C        16.3913   15.1441  109.8293  C     
10   N        17.2137   16.1504  109.7397  N     
11   C        18.5280   16.0311  109.7170  C     
12   C        19.0918   14.8034  109.8930  C     
13   S        14.7474   15.3590  109.4508  S     
14   C        20.4067   14.5344  109.6582  C     
15   O        21.0948   14.1134  110.5782  O     
16   O        16.6577   11.3177  114.4403  O     
17   C        19.2799   17.2700  109.5824  C     
18   N        20.8891   14.6279  108.4236  N     
19   C        22.2198   14.3281  107.9815  C     
20   C        22.4715   14.7923  106.5173  C     
21   O        23.2844   15.9773  106.3812  O     
22   C        22.6320   17.2596  106.4257  C     
23   C        21.4928   17.4245  105.3925  C     
24   O        20.2051   17.2893  106.0300  O     
25   C        19.2178   16.5147  105.3190  C     
26   C        18.0170   16.1765  106.2352  C     
27   N        17.0886   15.2317  105.5990  N     
28   H        19.8170   14.4683  114.7397  H     
29   H        19.6980   14.9877  112.4136  H     
30   H        16.8777   11.8713  111.8744  H     
31   H        18.3833   12.7659  115.6893  H     
32   H        18.4746   12.7931  109.8689  H     
33   H        16.2350   13.2630  110.2310  H     
34   H        16.8464   17.0041  109.6102  H     
35   H        16.0112   11.0547  113.7573  H     
36   H        19.9147   17.2435  108.7074  H     
37   H        19.8950   17.4168  110.4668  H     
38   H        18.6291   18.1443  109.4923  H     
39   H        20.2685   14.8912  107.7260  H     
40   H        22.9828   14.7627  108.6337  H     
41   H        22.3294   13.2436  108.0209  H     
42   H        23.0072   13.9973  105.9938  H     
43   H        21.5299   14.9434  105.9725  H     
44   H        22.2727   17.4648  107.4362  H     
45   H        23.4108   18.0015  106.2070  H     
46   H        21.5478   18.4246  104.9543  H     
47   H        21.6361   16.6973  104.5894  H     
48   H        18.8577   17.0445  104.4355  H     
49   H        19.6938   15.5862  105.0048  H     
50   H        18.3679   15.7129  107.1605  H     
51   H        17.4810   17.0920  106.4939  H     
52   H        17.5712   14.3372  105.4706  H     
53   H        16.7902   15.5945  104.6909  H     
54   H        16.2689   15.1003  106.1970  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    1   28 1
    30    2   29 1
    31    4   30 1
    32    6   31 1
    33    7   32 1
    34    8   33 1
    35   10   34 1
    36   16   35 1
    37   17   36 1
    38   17   37 1
    39   17   38 1
    40   18   39 1
    41   19   40 1
    42   19   41 1
    43   20   42 1
    44   20   43 1
    45   22   44 1
    46   22   45 1
    47   23   46 1
    48   23   47 1
    49   25   48 1
    50   25   49 1
    51   26   50 1
    52   26   51 1
    53   27   52 1
    54   27   53 1
    55   27   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3830
  Crash		| -1.8717
  Polar		| 2.6991
  FragIndex	| 1
  FragRMSD	| 0.367