@<TRIPOS>MOLECULE
BindingDB_50216501
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        40.1843   25.8609  113.9725  C     
2    C        39.8750   25.0883  112.8382  C     
3    C        40.7105   25.0999  111.6947  C     
4    C        41.8432   25.9563  111.7058  C     
5    C        42.1625   26.7170  112.8487  C     
6    C        41.3373   26.6631  113.9848  C     
7    C        40.3455   24.2450  110.5220  C     
8    N        39.2153   24.8545  109.9480  N     
9    C        39.1102   25.0934  108.6826  C     
10   N        40.0903   24.8189  107.8833  N     
11   C        41.1994   24.2011  108.2407  C     
12   C        41.4318   23.8994  109.5565  C     
13   S        37.6326   25.6702  108.0618  S     
14   C        42.5602   23.1989  110.0292  C     
15   O        42.7714   23.0118  111.3548  O     
16   O        43.5020   22.6780  109.1927  O     
17   O        43.2648   27.5089  112.8326  O     
18   C        42.1027   23.9074  107.1355  C     
19   C        44.7262   21.9801  109.4420  C     
20   C        44.5902   20.7465  110.3705  C     
21   O        43.2430   20.2314  110.4466  O     
22   C        42.5901   19.8146  109.2300  C     
23   C        42.7858   18.3075  108.9589  C     
24   S        44.3082   17.9656  108.0384  S     
25   C        43.6289   17.5022  106.5346  C     
26   C        44.0704   18.1035  105.2961  C     
27   O        42.8294   16.5771  106.5255  O     
28   H        39.5697   25.8361  114.7916  H     
29   H        39.0353   24.5053  112.8607  H     
30   H        42.4526   26.0143  110.8847  H     
31   H        41.5646   27.2040  114.8222  H     
32   H        39.9891   23.2822  110.9062  H     
33   H        38.4956   25.0724  110.5031  H     
34   H        40.0061   25.0803  106.9862  H     
35   H        43.4106   27.8050  113.7657  H     
36   H        42.2178   22.8251  107.0283  H     
37   H        43.0762   24.3674  107.3177  H     
38   H        41.7418   24.2911  106.1763  H     
39   H        45.1046   21.6445  108.4703  H     
40   H        45.4655   22.6717  109.8592  H     
41   H        45.2786   19.9581  110.0553  H     
42   H        44.8709   21.0444  111.3811  H     
43   H        41.5231   19.9986  109.3761  H     
44   H        42.9019   20.3982  108.3563  H     
45   H        42.8505   17.7791  109.9172  H     
46   H        41.9171   17.9149  108.4318  H     
47   H        43.6117   17.6154  104.4304  H     
48   H        45.1531   18.0172  105.2047  H     
49   H        43.7934   19.1593  105.2775  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29    1   28 1
    30    2   29 1
    31    4   30 1
    32    6   31 1
    33    7   32 1
    34    8   33 1
    35   10   34 1
    36   17   35 1
    37   18   36 1
    38   18   37 1
    39   18   38 1
    40   19   39 1
    41   19   40 1
    42   20   41 1
    43   20   42 1
    44   22   43 1
    45   22   44 1
    46   23   45 1
    47   23   46 1
    48   26   47 1
    49   26   48 1
    50   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7668
  Crash		| -2.6093
  Polar		| 1.4421
  FragIndex	| 1
  FragRMSD	| 1.297