@<TRIPOS>MOLECULE
BindingDB_50415839
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -0.6333   15.1045   16.9693  C     
2    C        -1.3834   16.0868   17.5947  C     
3    O        -0.9927   16.5205   18.6765  O     
4    N        -2.5189   16.5142   17.0419  N     
5    C        -3.4221   17.5200   17.5427  C     
6    C        -3.6786   18.6169   16.4491  C     
7    C        -4.6638   16.8329   17.9282  C     
8    O        -5.6355   16.5600   17.0195  O     
9    O        -4.8021   16.3542   19.1917  O     
10   C        -2.6641   19.7913   16.4511  C     
11   C        -3.0747   21.0221   17.1683  C     
12   O        -4.3618   21.2956   17.4697  O     
13   O        -2.1689   22.0181   17.3402  O     
14   N        -1.8213    7.4329   17.7604  N     
15   C        -1.1724    6.5965   18.6150  C     
16   N         0.0852    6.9113   19.0170  N     
17   C        -1.2530    8.5232   17.2600  C     
18   O        -1.9319    9.1839   16.4844  O     
19   C         0.0438    8.8845   17.6405  C     
20   C         0.7071    8.0387   18.5659  C     
21   C         1.9880    8.3824   19.0266  C     
22   C         2.6113    9.5621   18.5800  C     
23   C         1.9706   10.4219   17.6529  C     
24   C         0.6859   10.0562   17.1752  C     
25   C         2.6742   11.6652   17.2320  C     
26   N         2.1225   12.3667   16.0839  N     
27   C        -1.8449    5.3811   19.0998  C     
28   C         1.1119   13.2913   16.2245  C     
29   S         0.6996   14.2188   17.6226  S     
30   C        -0.7591   14.6666   15.6415  C     
31   C         0.1753   13.6904   15.2487  C     
32   C         2.6880   12.0713   14.7696  C     
33   C         2.1454   10.9157   14.2649  C     
34   N         1.7051    9.9450   13.7988  N     
35   H        -2.7984   16.0508   16.2356  H     
36   H        -3.0043   18.0034   18.4404  H     
37   H        -3.6480   18.1293   15.4595  H     
38   H        -4.6940   19.0159   16.5555  H     
39   H        -1.7049   19.4573   16.8759  H     
40   H        -2.4740   20.0797   15.4107  H     
41   H        -2.7346    7.2161   17.5019  H     
42   H         2.4703    7.7824   19.6958  H     
43   H         3.5334    9.7996   18.9460  H     
44   H         0.2017   10.6504   16.4979  H     
45   H         2.7044   12.3398   18.0988  H     
46   H         3.7165   11.4108   17.0385  H     
47   H        -2.7660    5.6417   19.6261  H     
48   H        -1.2026    4.8147   19.7749  H     
49   H        -2.0932    4.7527   18.2467  H     
50   H        -1.4647   15.0239   14.9835  H     
51   H         0.1679   13.3090   14.2971  H     
52   H         2.4750   12.8877   14.0682  H     
53   H         3.7798   11.9576   14.7903  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 3
    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
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0177
  Crash		| -1.1509
  Polar		| 5.2016
  FragIndex	| 1
  FragRMSD	| 0.896