@<TRIPOS>MOLECULE
BindingDB_50157956
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        -6.0449    1.0338   16.9690  S     
2    C        -5.3599    2.3214   16.0251  C     
3    O        -6.2467   -0.2884   16.1129  O     
4    O        -5.0280    0.6727   18.1340  O     
5    N         0.7621    5.6027   12.2836  N     
6    C        -3.6556    5.5961   12.5130  C     
7    N        -3.7271    5.4717   13.8298  N     
8    N        -7.4725    1.4098   17.7626  N     
9    O        -4.0670    4.7255   11.7495  O     
10   O         3.1491    5.0176   10.8192  O     
11   C        -6.1965    3.2875   15.4313  C     
12   C        -3.9659    2.3941   15.8270  C     
13   C        -4.2500    4.4113   14.4870  C     
14   C        -5.6471    4.3306   14.6640  C     
15   C        -3.4118    3.4424   15.0710  C     
16   C        -0.5844    6.1081   12.6716  C     
17   C         1.7626    6.6751   11.9882  C     
18   C         0.7369    4.5550   11.2131  C     
19   C        -2.9992    6.7695   11.9549  C     
20   C        -1.5410    6.4889   11.4999  C     
21   C         3.1613    6.0279   11.8463  C     
22   C         2.1699    3.9719   11.0332  C     
23   H         1.0931    5.1104   13.1173  H     
24   H        -3.3669    6.1939   14.3775  H     
25   H        -7.5590    1.2191   18.7130  H     
26   H        -8.1892    1.8653   17.2884  H     
27   H        -7.2112    3.2406   15.5528  H     
28   H        -3.3400    1.6916   16.2310  H     
29   H        -6.2660    5.0317   14.2437  H     
30   H        -2.3963    3.5020   14.9509  H     
31   H        -1.0335    5.3237   13.2908  H     
32   H        -0.4637    6.9824   13.3261  H     
33   H         1.5120    7.1915   11.0554  H     
34   H         1.7947    7.4109   12.7943  H     
35   H         0.0676    3.7350   11.4957  H     
36   H         0.3868    4.9734   10.2638  H     
37   H        -3.5693    7.1219   11.0887  H     
38   H        -2.9752    7.5952   12.6780  H     
39   H        -1.1435    7.3851   11.0097  H     
40   H        -1.5272    5.6713   10.7605  H     
41   H         3.4747    5.5930   12.7999  H     
42   H         3.8876    6.7921   11.5681  H     
43   H         2.1744    3.3132   10.1599  H     
44   H         2.4348    3.3813   11.9193  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    4 2
     4    1    8 am
     5    2   11 1
     6    2   12 2
     7    5   16 1
     8    5   17 1
     9    5   18 1
    10    6    7 am
    11    6    9 2
    12    6   19 1
    13    7   13 1
    14   10   21 1
    15   10   22 1
    16   11   14 2
    17   12   15 1
    18   13   14 1
    19   13   15 2
    20   16   20 1
    21   17   21 1
    22   18   22 1
    23   19   20 1
    24    5   23 1
    25    7   24 1
    26    8   25 1
    27    8   26 1
    28   11   27 1
    29   12   28 1
    30   14   29 1
    31   15   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   17   34 1
    36   18   35 1
    37   18   36 1
    38   19   37 1
    39   19   38 1
    40   20   39 1
    41   20   40 1
    42   21   41 1
    43   21   42 1
    44   22   43 1
    45   22   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4463
  Crash		| -1.7072
  Polar		| 4.1098
  FragIndex	| 1
  FragRMSD	| 1.216