@<TRIPOS>MOLECULE
BindingDB_5550
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.9860   44.8137   51.4733  C     
2    C         7.4881   43.2380   49.7406  C     
3    N         8.7654   43.7096   49.6553  N     
4    N         6.6251   43.7938   50.6478  N     
5    C         8.3028   45.2922   51.3849  C     
6    C         9.1666   44.7076   50.4732  C     
7    C        10.2319   46.2351   51.5710  C     
8    N         8.9728   46.2463   52.0583  N     
9    N        10.3510   45.3009   50.6126  N     
10   O         6.1846   45.3068   52.4589  O     
11   N         7.1527   42.2325   48.9063  N     
12   C         4.8973   45.8422   52.0990  C     
13   C         3.7418   44.8059   52.2562  C     
14   C         1.9092   45.7328   54.4942  C     
15   C         3.2820   45.0717   54.7897  C     
16   C         3.7070   44.1043   53.6514  C     
17   C         2.3417   45.4329   51.9616  C     
18   C         1.8319   46.3831   53.0867  C     
19   C         5.9807   41.5327   48.8436  C     
20   C         4.0697   40.3587   49.8249  C     
21   C         3.6624   39.9468   48.5457  C     
22   C         4.4056   40.3189   47.4081  C     
23   C         5.5731   41.0930   47.5662  C     
24   C         5.2218   41.1532   49.9761  C     
25   N         4.0470   38.1181   45.7206  N     
26   S         3.9112   39.7892   45.8268  S     
27   O         2.3698   40.1493   45.6568  O     
28   O         4.7116   40.4704   44.6348  O     
29   H        10.9941   46.8344   51.8972  H     
30   H        11.1645   45.0942   50.1217  H     
31   H         7.8186   41.9952   48.2377  H     
32   H         4.7274   46.6863   52.7755  H     
33   H         4.9051   46.2386   51.0761  H     
34   H         3.9181   44.0313   51.5031  H     
35   H         1.1264   44.9774   54.5783  H     
36   H         1.7169   46.4962   55.2513  H     
37   H         4.0420   45.8467   54.9126  H     
38   H         3.2275   44.5199   55.7307  H     
39   H         2.9984   43.2746   53.6176  H     
40   H         4.6841   43.6752   53.8850  H     
41   H         2.3723   45.9795   51.0173  H     
42   H         1.6163   44.6233   51.8439  H     
43   H         0.7961   46.6523   52.8728  H     
44   H         2.4136   47.3103   53.0837  H     
45   H         3.5374   40.0702   50.6457  H     
46   H         2.8259   39.3671   48.4503  H     
47   H         6.1310   41.3494   46.7446  H     
48   H         5.5222   41.4154   50.9169  H     
49   H         3.2640   37.5849   45.5127  H     
50   H         4.8449   37.6910   46.0808  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   10 1
     4    2    3 1
     5    2    4 2
     6    2   11 1
     7    3    6 2
     8    5    6 1
     9    5    8 1
    10    6    9 1
    11    7    8 2
    12    7    9 1
    13   10   12 1
    14   11   19 1
    15   12   13 1
    16   13   16 1
    17   13   17 1
    18   14   15 1
    19   14   18 1
    20   15   16 1
    21   17   18 1
    22   19   23 1
    23   19   24 2
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   22   23 2
    28   22   26 1
    29   25   26 am
    30   26   27 2
    31   26   28 2
    32    7   29 1
    33    9   30 1
    34   11   31 1
    35   12   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   15   37 1
    41   15   38 1
    42   16   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   18   43 1
    47   18   44 1
    48   20   45 1
    49   21   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2998
  Crash		| -0.6057
  Polar		| 3.8607
  FragIndex	| 1
  FragRMSD	| 0.420