@<TRIPOS>MOLECULE
BindingDB_50415832
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.6679   15.1887   16.7080  C     
2    C        -1.3702   16.1803   17.3696  C     
3    O        -0.8797   16.6687   18.3899  O     
4    N        -2.5389   16.6067   16.9010  N     
5    C        -3.4083   17.6319   17.4188  C     
6    C        -3.7348   18.6928   16.3164  C     
7    C        -4.6409   16.9708   17.8978  C     
8    O        -4.8144   16.7368   19.2171  O     
9    O        -5.6276   16.6143   17.0450  O     
10   C        -2.6627   19.8102   16.1697  C     
11   C        -2.8292   20.9156   17.1364  C     
12   O        -1.8016   21.7592   17.3987  O     
13   O        -4.0671   21.3215   17.4945  O     
14   N        -1.8608    7.5058   17.8224  N     
15   C        -1.1944    6.7415   18.7291  C     
16   N         0.0516    7.1113   19.1146  N     
17   C        -1.3211    8.5782   17.2622  C     
18   O        -1.9896    9.1741   16.4343  O     
19   C        -0.0375    8.9999   17.6201  C     
20   C         0.6527    8.2267   18.5945  C     
21   C         1.9420    8.6065   19.0047  C     
22   C         2.5581    9.7437   18.4421  C     
23   C         1.8979   10.5168   17.4669  C     
24   C         0.5864   10.1423   17.0822  C     
25   C         2.5998   11.7084   16.8937  C     
26   N         1.9651   12.3436   15.7420  N     
27   C        -1.8338    5.5405   19.2865  C     
28   C         2.3233   11.8692   14.4108  C     
29   C         1.7555   10.6588   14.1246  C     
30   C         1.2698    9.5871   13.8925  C     
31   C         0.9989   13.3175   15.9036  C     
32   S         0.7049   14.3163   17.2863  S     
33   C        -0.9193   14.6710   15.4211  C     
34   C        -0.0376   13.6610   15.0110  C     
35   H        -2.8737   16.1225   16.1264  H     
36   H        -2.9483   18.1260   18.2795  H     
37   H        -3.8273   18.1759   15.3486  H     
38   H        -4.7036   19.1731   16.5090  H     
39   H        -1.6605   19.3757   16.2607  H     
40   H        -2.7490   20.2350   15.1653  H     
41   H        -2.7653    7.2677   17.5762  H     
42   H         2.4510    8.0584   19.6984  H     
43   H         3.4952   10.0072   18.7576  H     
44   H         0.0742   10.6997   16.3968  H     
45   H         2.7376   12.4249   17.7106  H     
46   H         3.6111   11.4170   16.5999  H     
47   H        -2.7668    5.8073   19.7838  H     
48   H        -1.1845    5.0410   20.0078  H     
49   H        -2.0526    4.8424   18.4803  H     
50   H         2.0475   12.5907   13.6300  H     
51   H         3.4014   11.7467   14.3071  H     
52   H         0.9003    8.7590   13.7170  H     
53   H        -1.7161   14.9704   14.8498  H     
54   H        -0.1775   13.1985   14.1056  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   32 1
     3    1   33 2
     4    2    3 2
     5    2    4 am
     6    4    5 1
     7    5    6 1
     8    5    7 1
     9    6   10 1
    10    7    8 1
    11    7    9 2
    12   10   11 1
    13   11   12 1
    14   11   13 2
    15   14   15 1
    16   14   17 1
    17   15   16 2
    18   15   27 1
    19   16   20 1
    20   17   18 2
    21   17   19 1
    22   19   20 2
    23   19   24 1
    24   20   21 1
    25   21   22 2
    26   22   23 1
    27   23   24 2
    28   23   25 1
    29   25   26 1
    30   26   28 1
    31   26   31 1
    32   28   29 1
    33   29   30 3
    34   31   32 1
    35   31   34 2
    36   33   34 1
    37    4   35 1
    38    5   36 1
    39    6   37 1
    40    6   38 1
    41   10   39 1
    42   10   40 1
    43   14   41 1
    44   21   42 1
    45   22   43 1
    46   24   44 1
    47   25   45 1
    48   25   46 1
    49   27   47 1
    50   27   48 1
    51   27   49 1
    52   28   50 1
    53   28   51 1
    54   30   52 1
    55   33   53 1
    56   34   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3522
  Crash		| -1.3987
  Polar		| 5.3509
  FragIndex	| 1
  FragRMSD	| 0.879