@<TRIPOS>MOLECULE
BindingDB_50171450
 51 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S         1.1366   10.8961   10.6999  S     
2    C        -4.5551    3.5410   14.1063  C     
3    C        -1.7533    6.9886   13.3459  C     
4    C        -3.1781    3.3416   13.3927  C     
5    C        -2.3932    5.7276   13.8799  C     
6    C        -2.6487    4.6581   12.7480  C     
7    C        -0.4260    9.3547   12.4273  C     
8    C        -1.0167    6.9807   12.1232  C     
9    C        -1.7550    8.1855   14.1099  C     
10   O         0.1720   10.5267   12.0389  O     
11   C        -4.8230    2.1589   14.4738  C     
12   C        -1.0966    9.3482   13.6657  C     
13   C        -4.3143    4.5647   15.2658  C     
14   C        -0.3979    8.1688   11.6652  C     
15   C        -3.6947    5.9070   14.7521  C     
16   C        -3.3797    2.0358   12.5953  C     
17   C        -1.3427    4.4491   11.9424  C     
18   O         2.1366    9.6183   10.2307  O     
19   O         0.1365   11.2412    9.3669  O     
20   C        -0.8757    5.7635   11.2767  C     
21   N         2.0241   12.2969   10.9972  N     
22   C        -4.2181    1.1899   13.5837  C     
23   O        -5.6422    1.8426   15.3251  O     
24   C        -5.7615    4.0167   13.2146  C     
25   O        -1.1147   10.5007   14.4112  O     
26   C        -0.1497   10.5413   15.4900  C     
27   H        -2.4218    3.0755   14.1515  H     
28   H        -1.6473    5.3185   14.5711  H     
29   H        -3.3969    5.0493   12.0595  H     
30   H        -2.2287    8.2306   15.0168  H     
31   H        -5.2563    4.7712   15.7843  H     
32   H        -3.6366    4.1247   16.0040  H     
33   H         0.0966    8.1603   10.7724  H     
34   H        -3.4804    6.4971   15.6468  H     
35   H        -4.4408    6.4662   14.1768  H     
36   H        -3.9245    2.2204   11.6679  H     
37   H        -2.4323    1.5472   12.3593  H     
38   H        -0.5580    4.0800   12.6108  H     
39   H        -1.5033    3.7025   11.1635  H     
40   H        -1.4562    5.9292   10.3692  H     
41   H         0.1692    5.6370   10.9795  H     
42   H         2.8399   12.4715   10.4977  H     
43   H         1.7645   12.8907   11.7230  H     
44   H        -3.5766    0.5175   14.1584  H     
45   H        -4.9795    0.6083   13.0624  H     
46   H        -5.5969    5.0043   12.7860  H     
47   H        -6.6745    4.0679   13.8169  H     
48   H        -5.9533    3.3286   12.3831  H     
49   H        -0.5092    9.9361   16.3290  H     
50   H        -0.0542   11.5620   15.8293  H     
51   H         0.8471   10.1835   15.1919  H     
@<TRIPOS>BOND
     1    1   10 1
     2    1   18 2
     3    1   19 2
     4    1   21 am
     5    2    4 1
     6    2   11 1
     7    2   13 1
     8    2   24 1
     9    3    5 1
    10    3    8 1
    11    3    9 2
    12    4    6 1
    13    4   16 1
    14    5    6 1
    15    5   15 1
    16    6   17 1
    17    7   10 1
    18    7   12 2
    19    7   14 1
    20    8   14 2
    21    8   20 1
    22    9   12 1
    23   11   22 1
    24   11   23 2
    25   12   25 1
    26   13   15 1
    27   16   22 1
    28   17   20 1
    29   25   26 1
    30    4   27 1
    31    5   28 1
    32    6   29 1
    33    9   30 1
    34   13   31 1
    35   13   32 1
    36   14   33 1
    37   15   34 1
    38   15   35 1
    39   16   36 1
    40   16   37 1
    41   17   38 1
    42   17   39 1
    43   20   40 1
    44   20   41 1
    45   21   42 1
    46   21   43 1
    47   22   44 1
    48   22   45 1
    49   24   46 1
    50   24   47 1
    51   24   48 1
    52   26   49 1
    53   26   50 1
    54   26   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.0304
  Crash		| -0.3067
  Polar		| 0.0002
  FragIndex	| 1
  FragRMSD	| 0.795