@<TRIPOS>MOLECULE
BindingDB_18050
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C       128.1197    0.3909    4.1673  C     
2    N       127.8566   -0.6372    5.0154  N     
3    N       126.9055    0.8170    6.6044  N     
4    C       127.2635   -0.4393    6.2223  C     
5    N       128.6865    0.1432    2.9762  N     
6    N       127.0620   -1.4866    7.0346  N     
7    C       127.1386    1.8873    5.8004  C     
8    C       127.7733    1.6996    4.5483  C     
9    C       127.0191    4.2271    5.3671  C     
10   C       127.6946    4.0485    4.1373  C     
11   N       128.0282    2.7813    3.7745  N     
12   N       126.7761    3.1466    6.1579  N     
13   C       128.0428    5.1649    3.2288  C     
14   N       128.7507    6.2637    3.8857  N     
15   C       128.2328    7.5995    3.6484  C     
16   C       129.8829    6.0698    4.6704  C     
17   C       131.5725    6.9179    6.2862  C     
18   C       130.4405    7.1067    5.4698  C     
19   C       130.5802    4.8306    4.7305  C     
20   C       131.7037    4.6289    5.5554  C     
21   C       132.2317    5.6674    6.3629  C     
22   C       133.3414    5.4778    7.2110  C     
23   O       133.4185    6.1189    8.2538  O     
24   N       134.2942    4.5848    6.9347  N     
25   C       135.4491    4.2128    7.7214  C     
26   C       135.1193    2.9548    8.6029  C     
27   C       135.3366    3.1605   10.1261  C     
28   C       136.6342    2.6528   10.6165  C     
29   O       137.7912    3.0429   10.0301  O     
30   O       136.7033    2.0410   11.8236  O     
31   C       136.5780    3.9707    6.7954  C     
32   O       136.5638    2.9376    5.9256  O     
33   O       137.6769    4.7574    6.8223  O     
34   H       128.8615    0.8744    2.3600  H     
35   H       128.8691   -0.7674    2.7035  H     
36   H       126.6889   -1.3604    7.9225  H     
37   H       127.3374   -2.3716    6.7512  H     
38   H       126.7432    5.1550    5.6868  H     
39   H       128.6606    4.8026    2.4008  H     
40   H       127.0963    5.4718    2.7785  H     
41   H       127.4638    7.6576    2.8756  H     
42   H       129.0481    8.2459    3.3141  H     
43   H       127.8050    7.9965    4.5727  H     
44   H       131.8944    7.7128    6.8405  H     
45   H       130.0122    8.0357    5.4896  H     
46   H       130.2838    4.0399    4.1619  H     
47   H       132.1319    3.7044    5.5506  H     
48   H       134.1830    4.0916    6.1085  H     
49   H       135.7401    5.0489    8.3672  H     
50   H       134.0700    2.6770    8.4687  H     
51   H       135.6959    2.0786    8.2863  H     
52   H       135.2522    4.2217   10.3665  H     
53   H       134.5497    2.6348   10.6705  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    8 1
     4    2    4 1
     5    3    4 2
     6    3    7 1
     7    4    6 1
     8    7    8 2
     9    7   12 1
    10    8   11 1
    11    9   10 1
    12    9   12 2
    13   10   11 2
    14   10   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 1
    28   25   26 1
    29   25   31 1
    30   26   27 1
    31   27   28 1
    32   28   29 2
    33   28   30 1
    34   31   32 2
    35   31   33 1
    36    5   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40    9   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   17   44 1
    47   18   45 1
    48   19   46 1
    49   20   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7047
  Crash		| -1.9658
  Polar		| 4.9032
  FragIndex	| 1
  FragRMSD	| 0.701