@<TRIPOS>MOLECULE
BindingDB_50040860
 55 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.8173   57.0466   44.9695  C     
2    C        35.5619   55.6477   45.1203  C     
3    N        36.0994   54.7407   44.2657  N     
4    N        37.1490   56.4096   43.0289  N     
5    C        36.6421   57.3727   43.8455  C     
6    C        35.3477   58.1227   45.8034  C     
7    C        33.2387   61.3764   53.0465  C     
8    S        33.7030   61.4611   51.4007  S     
9    C        33.8214   62.0955   54.0538  C     
10   C        36.8952   55.0977   43.2295  C     
11   C        32.6258   60.2592   50.7925  C     
12   N        33.6257   61.7729   55.3183  N     
13   C        32.2255   60.4039   53.1188  C     
14   C        34.1996   61.6509   57.6066  C     
15   C        31.8629   59.8336   51.8873  C     
16   C        33.9826   62.5568   56.4623  C     
17   O        34.7848   55.0900   46.0811  O     
18   C        35.7058   59.4677   45.4693  C     
19   C        34.5593   57.9533   46.9704  C     
20   C        32.4206   66.0948   56.8399  C     
21   N        32.5546   59.7496   49.5470  N     
22   C        36.9666   58.7001   43.5351  C     
23   O        34.4732   63.0963   53.7552  O     
24   O        35.4487   61.1601   57.8152  O     
25   O        32.5201   66.6079   55.5921  O     
26   C        36.5012   59.7447   44.3425  C     
27   C        32.8512   63.6277   56.6314  C     
28   C        35.2827   60.5563   46.2687  C     
29   C        34.1314   59.0180   47.7832  C     
30   C        33.2886   64.9817   57.2416  C     
31   O        33.1826   60.9444   58.1685  O     
32   C        33.4534   58.7470   49.0751  C     
33   O        31.6740   66.7565   57.7517  O     
34   C        34.5102   60.3304   47.4251  C     
35   C        37.4725   54.0641   42.3607  C     
36   H        33.0631   60.9970   55.4903  H     
37   H        31.7735   60.1237   53.9935  H     
38   H        31.1698   59.0890   51.8017  H     
39   H        34.9382   63.0881   56.2971  H     
40   H        35.2224   54.2454   46.3342  H     
41   H        34.3115   57.0202   47.2754  H     
42   H        31.7222   59.8799   49.0533  H     
43   H        37.5491   58.9226   42.7196  H     
44   H        36.7673   60.7083   44.0999  H     
45   H        32.4542   63.8390   55.6294  H     
46   H        32.0201   63.1974   57.1924  H     
47   H        35.5448   61.5196   46.0369  H     
48   H        34.3005   65.2049   56.8859  H     
49   H        33.3489   64.9262   58.3285  H     
50   H        34.2447   58.5288   49.7913  H     
51   H        32.8606   57.8380   49.0077  H     
52   H        34.2490   61.1313   48.0017  H     
53   H        38.0681   53.3680   42.9556  H     
54   H        38.1104   54.5007   41.5881  H     
55   H        36.6708   53.5108   41.8753  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    1    6 1
     4    2    3 2
     5    2   17 1
     6    3   10 1
     7    4    5 1
     8    4   10 2
     9    5   22 1
    10    6   18 2
    11    6   19 1
    12    7    8 1
    13    7    9 1
    14    7   13 2
    15    8   11 1
    16    9   12 am
    17    9   23 2
    18   10   35 1
    19   11   15 2
    20   11   21 1
    21   12   16 1
    22   13   15 1
    23   14   16 1
    24   14   24 2
    25   14   31 1
    26   16   27 1
    27   18   26 1
    28   18   28 1
    29   19   29 2
    30   20   25 2
    31   20   30 1
    32   20   33 1
    33   21   32 1
    34   22   26 2
    35   27   30 1
    36   28   34 2
    37   29   32 1
    38   29   34 1
    39   12   36 1
    40   13   37 1
    41   15   38 1
    42   16   39 1
    43   17   40 1
    44   19   41 1
    45   21   42 1
    46   22   43 1
    47   26   44 1
    48   27   45 1
    49   27   46 1
    50   28   47 1
    51   30   48 1
    52   30   49 1
    53   32   50 1
    54   32   51 1
    55   34   52 1
    56   35   53 1
    57   35   54 1
    58   35   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8179
  Crash		| -0.7716
  Polar		| 0.3521
  FragIndex	| 1
  FragRMSD	| 1.247