@<TRIPOS>MOLECULE
BindingDB_50415836
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.3753   14.9720   16.7030  C     
2    C        -0.9847   15.9270   17.5049  C     
3    O        -0.4876   16.1549   18.6068  O     
4    N        -2.0598   16.5890   17.0738  N     
5    C        -2.8716   17.5239   17.8194  C     
6    C        -2.9542   18.9288   17.1065  C     
7    C        -4.2069   16.8902   17.9757  C     
8    O        -4.7339   16.6850   19.2118  O     
9    O        -4.9696   16.6209   16.8886  O     
10   C        -2.3538   20.0914   17.9478  C     
11   C        -2.7215   21.4400   17.4425  C     
12   O        -1.7615   22.2850   16.9751  O     
13   O        -3.9136   21.9683   17.7997  O     
14   N        -1.7812    7.6108   17.8317  N     
15   C        -1.1178    6.9369   18.8084  C     
16   N         0.1417    7.3269   19.1307  N     
17   C        -1.2233    8.5977   17.1435  C     
18   O        -1.9055    9.1454   16.2848  O     
19   C         0.0812    9.0158   17.4301  C     
20   C         0.7548    8.3553   18.4894  C     
21   C         2.0501    8.7546   18.8626  C     
22   C         2.6868    9.8038   18.1757  C     
23   C         2.0539   10.4663   17.0961  C     
24   C         0.7422   10.0577   16.7354  C     
25   C         2.8323   11.4951   16.3378  C     
26   N         2.1114   12.1851   15.2735  N     
27   C        -1.7590    5.8295   19.5286  C     
28   C         1.1526   13.1185   15.6018  C     
29   S         1.0491   14.0630   17.0506  S     
30   C        -0.8020   14.5180   15.4508  C     
31   C         0.0082   13.5133   14.8777  C     
32   C         2.3711   11.7683   13.8990  C     
33   C         3.8445   11.9072   13.4447  C     
34   F         4.6008   10.7947   13.7652  F     
35   H        -2.3807   16.3469   16.1831  H     
36   H        -2.4627   17.6627   18.8358  H     
37   H        -2.4606   18.8964   16.1275  H     
38   H        -3.9996   19.1738   16.9095  H     
39   H        -2.7044   20.0168   18.9871  H     
40   H        -1.2670   19.9873   17.9579  H     
41   H        -2.6944    7.3647   17.6281  H     
42   H         2.5345    8.2945   19.6344  H     
43   H         3.6299   10.0831   18.4632  H     
44   H         0.2610   10.4965   15.9429  H     
45   H         3.2179   12.2337   17.0466  H     
46   H         3.7065   10.9758   15.9343  H     
47   H        -2.6685    6.1809   20.0176  H     
48   H        -1.0998    5.4111   20.2917  H     
49   H        -2.0192    5.0356   18.8278  H     
50   H        -1.6626   14.8340   14.9965  H     
51   H        -0.2648   13.0884   13.9902  H     
52   H         2.0552   10.7274   13.7786  H     
53   H         1.7902   12.3286   13.1708  H     
54   H         3.8950   12.0337   12.3551  H     
55   H         4.3047   12.8006   13.8913  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 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   30   50 1
    53   31   51 1
    54   32   52 1
    55   32   53 1
    56   33   54 1
    57   33   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0886
  Crash		| -1.3464
  Polar		| 5.4184
  FragIndex	| 1
  FragRMSD	| 0.607