@<TRIPOS>MOLECULE
BindingDB_5547
 51 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         6.9846   44.8132   51.5118  C     
2    C         7.4362   43.1787   49.7924  C     
3    N         8.7166   43.6373   49.6788  N     
4    N         6.6285   43.7744   50.7074  N     
5    C         8.3001   45.2783   51.3797  C     
6    C         9.1483   44.6627   50.4605  C     
7    C        10.2341   46.2145   51.5011  C     
8    N         8.9895   46.2345   52.0182  N     
9    N        10.3437   45.2576   50.5613  N     
10   O         6.1818   45.3178   52.5055  O     
11   N         7.0134   42.1600   49.0005  N     
12   C         4.9210   45.9168   52.1268  C     
13   C         3.7730   44.8780   52.3014  C     
14   C         1.8601   45.6274   54.5293  C     
15   C         3.2618   45.0410   54.8419  C     
16   C         3.8061   44.1587   53.6854  C     
17   C         2.3518   45.4721   52.0311  C     
18   C         1.8537   46.3852   53.1785  C     
19   C         5.7798   41.5584   48.8840  C     
20   C         4.3626   40.1386   47.4577  C     
21   C         3.2602   40.3199   48.3190  C     
22   C         3.4370   41.0874   49.4898  C     
23   C         4.6822   41.6795   49.7754  C     
24   C         5.6061   40.7353   47.7455  C     
25   C         0.5555   39.4680   49.2886  C     
26   O         1.0029   40.5814   46.8122  O     
27   S         1.7017   39.6507   47.9030  S     
28   O         1.8811   38.2197   47.2361  O     
29   H        10.9898   46.8324   51.7894  H     
30   H        11.1498   45.0352   50.0667  H     
31   H         7.6804   41.8413   48.3701  H     
32   H         4.7556   46.7984   52.7440  H     
33   H         4.9023   46.2496   51.0911  H     
34   H         3.9305   44.1096   51.5373  H     
35   H         1.1252   44.8163   54.5039  H     
36   H         1.5717   46.3210   55.3235  H     
37   H         3.9578   45.8595   55.0466  H     
38   H         3.2041   44.4341   55.7449  H     
39   H         3.1945   43.2523   53.6333  H     
40   H         4.8274   43.8447   53.9240  H     
41   H         2.3502   46.0356   51.0937  H     
42   H         1.6388   44.6481   51.9076  H     
43   H         0.8368   46.7244   52.9630  H     
44   H         2.4938   47.2681   53.2514  H     
45   H         4.2648   39.5829   46.6005  H     
46   H         2.6640   41.2259   50.1478  H     
47   H         4.7559   42.2008   50.6477  H     
48   H         6.3862   40.5968   47.0864  H     
49   H         1.0075   38.8257   50.0534  H     
50   H        -0.3730   39.0052   48.9280  H     
51   H         0.3296   40.4530   49.7152  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   21   27 1
    28   22   23 2
    29   25   27 1
    30   26   27 2
    31   27   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   22   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
    54   25   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5863
  Crash		| -0.5065
  Polar		| 3.4078
  FragIndex	| 1
  FragRMSD	| 0.513