@<TRIPOS>MOLECULE
BindingDB_50415835
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.3100   14.8359   16.8134  C     
2    C        -0.9057   15.7108   17.6882  C     
3    O        -0.5156   15.7057   18.8535  O     
4    N        -1.9391   16.4767   17.3258  N     
5    C        -2.7420   17.2855   18.2051  C     
6    C        -2.3348   18.7970   18.1652  C     
7    C        -4.1642   16.9899   17.9237  C     
8    O        -5.0106   16.7235   18.9471  O     
9    O        -4.6749   17.0595   16.6753  O     
10   C        -3.3252   19.8067   17.5220  C     
11   C        -3.5057   19.6969   16.0595  C     
12   O        -4.7590   19.7980   15.5545  O     
13   O        -2.4518   19.7147   15.1921  O     
14   N        -1.8089    7.6278   17.8683  N     
15   C        -1.1839    6.9490   18.8726  C     
16   N         0.1069    7.2549   19.1674  N     
17   C        -1.1963    8.5775   17.1649  C     
18   O        -1.8392    9.1268   16.2803  O     
19   C         0.1223    8.9415   17.4618  C     
20   C         0.7733    8.2326   18.5045  C     
21   C         2.0928    8.5607   18.8609  C     
22   C         2.7706    9.5835   18.1804  C     
23   C         2.1500   10.3068   17.1341  C     
24   C         0.8223    9.9565   16.7781  C     
25   C         2.9110   11.3938   16.4470  C     
26   N         2.1916   12.0848   15.3797  N     
27   C        -1.8914    5.9077   19.6253  C     
28   C         1.2336   13.0196   15.6999  C     
29   S         1.0809   13.8846   17.1869  S     
30   C        -0.6748   14.4683   15.5148  C     
31   C         0.1443   13.4822   14.9360  C     
32   C         2.4365   11.7743   13.9750  C     
33   C         3.5360   10.8966   13.5968  C     
34   C         4.3678   11.1256   12.5633  C     
35   H        -2.2224   16.4352   16.3962  H     
36   H        -2.5621   16.9793   19.2481  H     
37   H        -2.2000   19.1221   19.2026  H     
38   H        -1.3491   18.8883   17.7033  H     
39   H        -4.3012   19.6720   18.0069  H     
40   H        -2.9788   20.8246   17.7395  H     
41   H        -2.7334    7.4238   17.6625  H     
42   H         2.5534    8.0572   19.6198  H     
43   H         3.7242    9.8162   18.4670  H     
44   H         0.3530   10.4492   16.0139  H     
45   H         3.2336   12.1205   17.1974  H     
46   H         3.8369   10.9613   16.0726  H     
47   H        -2.7747    6.3414   20.1031  H     
48   H        -1.2565    5.4798   20.3999  H     
49   H        -2.2086    5.1084   18.9528  H     
50   H        -1.4935   14.8610   15.0368  H     
51   H        -0.0635   13.1241   14.0191  H     
52   H         1.5371   11.2847   13.5932  H     
53   H         2.5302   12.7272   13.4350  H     
54   H         3.6728   10.0737   14.1251  H     
55   H         5.1092   10.4934   12.3624  H     
56   H         4.2626   11.9278   11.9840  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   29 1
     3    1   30 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   32 1
    32   28   29 1
    33   28   31 2
    34   30   31 1
    35   32   33 1
    36   33   34 2
    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   30   50 1
    53   31   51 1
    54   32   52 1
    55   32   53 1
    56   33   54 1
    57   34   55 1
    58   34   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.4490
  Crash		| -1.6829
  Polar		| 6.5293
  FragIndex	| 1
  FragRMSD	| 0.915