@<TRIPOS>MOLECULE
BindingDB_91781
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -9.3777   44.5436    7.3989  S     
2    O       -10.8202   44.6897    8.0741  O     
3    O        -8.8703   45.5047    6.2307  O     
4    N       -10.5956   44.5327    6.2180  N     
5    C       -11.6527   43.5665    6.1702  C     
6    C       -11.2315   42.0742    6.0292  C     
7    N       -11.8868   41.4175    4.8467  N     
8    C       -10.9507   40.6022    4.0121  C     
9    C       -13.1658   40.7091    5.1401  C     
10   C        -9.2917   46.0299    8.3434  C     
11   C        -9.9130   47.2603    8.0048  C     
12   C        -9.9649   48.3191    8.9314  C     
13   C        -9.3922   48.1927   10.2179  C     
14   N        -9.5885   49.2242   11.0809  N     
15   C        -9.1836   49.3130   12.3483  C     
16   C        -9.2363   50.4471   13.0706  C     
17   C        -8.7135   50.5820   14.3381  C     
18   C        -8.8842   51.9195   14.6991  C     
19   N        -9.5191   52.5366   13.6953  N     
20   C        -9.7306   51.6648   12.7283  C     
21   O       -10.3412   51.9658   11.7122  O     
22   C        -8.4088   52.4132   15.9240  C     
23   C        -7.7774   51.5233   16.8150  C     
24   C        -7.6233   50.1632   16.4741  C     
25   C        -8.0804   49.6855   15.2299  C     
26   C        -8.6954   46.9945   10.5189  C     
27   C        -8.6390   45.9383    9.5851  C     
28   H       -10.7286   45.3470    5.7060  H     
29   H       -12.2635   43.8321    5.3101  H     
30   H       -12.2740   43.6811    7.0624  H     
31   H       -11.4660   41.5326    6.9451  H     
32   H       -10.1438   42.0530    5.9086  H     
33   H       -11.4595   40.2354    3.1187  H     
34   H       -10.5714   39.7532    4.5827  H     
35   H       -10.1061   41.2162    3.6834  H     
36   H       -13.8730   41.3702    5.6423  H     
37   H       -13.6342   40.3761    4.2131  H     
38   H       -12.9865   39.8403    5.7731  H     
39   H       -10.3872   47.3520    7.1016  H     
40   H       -10.4677   49.1747    8.6767  H     
41   H       -10.0874   49.9747   10.7312  H     
42   H        -8.8021   48.5162   12.7823  H     
43   H        -9.8135   53.4670   13.6944  H     
44   H        -8.5102   53.3998   16.1486  H     
45   H        -7.4213   51.8605   17.7051  H     
46   H        -7.1696   49.5199   17.1275  H     
47   H        -7.9453   48.7033   14.9874  H     
48   H        -8.2457   46.8479   11.4187  H     
49   H        -8.1684   45.0736    9.8686  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 2
     3    1    4 1
     4    4    5 1
     5    5    6 1
     6    6    7 1
     7    7    8 1
     8    7    9 1
     9    1   10 1
    10   10   11 ar
    11   11   12 ar
    12   12   13 ar
    13   13   14 1
    14   14   15 1
    15   15   16 2
    16   16   17 1
    17   17   18 ar
    18   18   19 1
    19   19   20 1
    20   16   20 1
    21   20   21 2
    22   18   22 ar
    23   22   23 ar
    24   23   24 ar
    25   24   25 ar
    26   17   25 ar
    27   13   26 ar
    28   26   27 ar
    29   10   27 ar
    30    4   28 1
    31    5   29 1
    32    5   30 1
    33    6   31 1
    34    6   32 1
    35    8   33 1
    36    8   34 1
    37    8   35 1
    38    9   36 1
    39    9   37 1
    40    9   38 1
    41   11   39 1
    42   12   40 1
    43   14   41 1
    44   15   42 1
    45   19   43 1
    46   22   44 1
    47   23   45 1
    48   24   46 1
    49   25   47 1
    50   26   48 1
    51   27   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6258
  Crash		| -2.0462
  Polar		| 4.3038
  FragIndex	| 1
  FragRMSD	| 0.674