@<TRIPOS>MOLECULE
BindingDB_50001888
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         8.1069   23.7274  106.1177  C     
2    C         7.7876   24.8250  105.3029  C     
3    C         6.6987   25.6527  105.6446  C     
4    C         7.3358   23.4566  107.2580  C     
5    C         6.2583   24.2924  107.5948  C     
6    C         5.9192   25.4277  106.8108  C     
7    N         4.8633   26.2392  107.1721  N     
8    S         5.2483   23.7453  108.8994  S     
9    C         4.6624   25.2918  109.4168  C     
10   C         4.5028   26.3649  108.5082  C     
11   C         4.0366   27.5996  109.0291  C     
12   C         3.7192   27.7437  110.3909  C     
13   C         3.8574   26.6558  111.2682  C     
14   C         4.3358   25.4300  110.7808  C     
15   Cl        8.6864   25.1257  103.9014  Cl    
16   C         3.9919   26.8030  106.1426  C     
17   C         4.5384   28.0596  105.3875  C     
18   C         4.5450   27.9132  103.8287  C     
19   N         3.3318   28.3015  103.0170  N     
20   C         2.9703   27.3106  101.9576  C     
21   C         2.1043   28.7407  103.7579  C     
22   H         8.8871   23.1108  105.8828  H     
23   H         6.5144   26.4537  105.0471  H     
24   H         7.5451   22.6260  107.8205  H     
25   H         3.9452   28.4197  108.4279  H     
26   H         3.3959   28.6438  110.7450  H     
27   H         3.6231   26.7585  112.2538  H     
28   H         4.4491   24.6437  111.4295  H     
29   H         3.7465   26.0154  105.4174  H     
30   H         3.0263   27.0827  106.5752  H     
31   H         3.9515   28.9574  105.6137  H     
32   H         5.5740   28.2575  105.7157  H     
33   H         5.3545   28.5637  103.4712  H     
34   H         4.8678   26.8911  103.5936  H     
35   H         3.6616   29.1284  102.5099  H     
36   H         3.8537   27.0780  101.3540  H     
37   H         2.2146   27.7263  101.2845  H     
38   H         2.5904   26.3795  102.3952  H     
39   H         1.5902   27.8919  104.2261  H     
40   H         1.4014   29.2265  103.0649  H     
41   H         2.3754   29.4531  104.5445  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   15 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5    8 1
     9    6    7 1
    10    7   10 1
    11    7   16 1
    12    8    9 1
    13    9   10 2
    14    9   14 1
    15   10   11 1
    16   11   12 2
    17   12   13 1
    18   13   14 2
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   19   20 1
    23   19   21 1
    24    1   22 1
    25    3   23 1
    26    4   24 1
    27   11   25 1
    28   12   26 1
    29   13   27 1
    30   14   28 1
    31   16   29 1
    32   16   30 1
    33   17   31 1
    34   17   32 1
    35   18   33 1
    36   18   34 1
    37   19   35 1
    38   20   36 1
    39   20   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7817
  Crash		| -1.8384
  Polar		| 1.9857
  FragIndex	| 1
  FragRMSD	| 0.770