@<TRIPOS>MOLECULE
BindingDB_13488
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.4053    7.8957   46.7909  C     
2    C         3.6152    8.2326   48.1484  C     
3    C         4.5392    9.2349   48.5143  C     
4    C         5.2880    9.9200   47.5208  C     
5    C         5.0525    9.6018   46.1618  C     
6    C         4.1394    8.6031   45.8011  C     
7    C         6.3775   10.8799   47.8511  C     
8    C         7.1371   12.7497   49.1361  C     
9    C         5.9959   12.2906   48.3606  C     
10   N         7.9856   11.8336   49.5346  N     
11   O         6.8578    9.4956   50.2838  O     
12   O         7.3593   13.9345   49.3660  O     
13   C         2.4748    6.8039   46.3840  C     
14   C         0.9646    7.1903   46.3074  C     
15   C         0.6990    8.5488   45.7826  C     
16   C         0.4570   10.2321   44.4406  C     
17   C         0.2939   10.6673   45.7542  C     
18   C         0.0829   12.4770   43.6294  C     
19   C         0.3609   11.1215   43.3587  C     
20   C         0.0201   12.0156   46.0366  C     
21   C        -0.0892   12.9234   44.9610  C     
22   N         0.4466    9.6172   46.5700  N     
23   N         0.6878    8.9195   44.4885  N     
24   N         0.3040    6.2642   45.4364  N     
25   S         7.5517   10.2783   49.0781  S     
26   O         8.6934    9.5227   48.2785  O     
27   C        -0.7779    5.5351   45.6839  C     
28   O        -1.3456    5.5856   46.7699  O     
29   C        -1.2736    4.6526   44.6518  C     
30   H         3.1006    7.7377   48.8815  H     
31   H         4.6852    9.4431   49.5094  H     
32   H         5.5723   10.0884   45.4192  H     
33   H         4.0038    8.4004   44.8048  H     
34   H         6.9916   11.0509   46.9619  H     
35   H         5.8130   12.9617   47.5107  H     
36   H         5.1085   12.2703   48.9948  H     
37   H         8.8266   12.0429   49.9852  H     
38   H         2.7711    6.3891   45.4143  H     
39   H         2.5888    5.9943   47.1101  H     
40   H         0.5607    7.1511   47.3239  H     
41   H         0.0028   13.1371   42.8524  H     
42   H         0.4971   10.7929   42.3998  H     
43   H        -0.1013   12.3291   47.0029  H     
44   H        -0.2953   13.9076   45.1434  H     
45   H         0.8370    8.3407   43.7246  H     
46   H         0.7164    6.1503   44.5663  H     
47   H        -1.5669    5.2368   43.7708  H     
48   H        -2.1484    4.0841   44.9911  H     
49   H        -0.4953    3.9424   44.3633  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   13 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   25 1
    11    8    9 1
    12    8   10 1
    13    8   12 2
    14   10   25 1
    15   11   25 2
    16   14   13 1
    17   14   15 1
    18   14   24 1
    19   15   22 2
    20   15   23 1
    21   16   17 2
    22   16   19 1
    23   16   23 1
    24   17   20 1
    25   17   22 1
    26   18   19 2
    27   18   21 1
    28   20   21 2
    29   24   27 am
    30   25   26 2
    31   27   28 2
    32   27   29 1
    33    2   30 1
    34    3   31 1
    35    5   32 1
    36    6   33 1
    37    7   34 1
    38    9   35 1
    39    9   36 1
    40   10   37 1
    41   13   38 1
    42   13   39 1
    43   14   40 1
    44   18   41 1
    45   19   42 1
    46   20   43 1
    47   21   44 1
    48   23   45 1
    49   24   46 1
    50   29   47 1
    51   29   48 1
    52   29   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5732
  Crash		| -2.5624
  Polar		| 5.5383
  FragIndex	| 1
  FragRMSD	| 0.562