@<TRIPOS>MOLECULE
BindingDB_11421
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -2.7615    4.2026   14.4619  C     
2    C        -2.5866    5.4209   13.8891  C     
3    N        -3.5917    6.3669   13.8441  N     
4    S        -5.1934    6.0568   14.2959  S     
5    O        -5.6849    6.9584   15.5110  O     
6    O        -6.2132    5.9514   13.0821  O     
7    C        -3.9472    3.7440   15.0348  C     
8    C        -5.1203    4.4941   14.9958  C     
9    C        -4.1360    2.5047   15.6860  C     
10   C        -5.4284    2.2814   16.1812  C     
11   S        -6.3856    3.6428   15.7862  S     
12   N        -7.6058    1.0037   17.5380  N     
13   S        -6.0093    0.8891   17.0265  S     
14   O        -5.9071   -0.4353   16.1484  O     
15   O        -5.1690    0.6166   18.3457  O     
16   C        -1.2653    5.7583   13.3128  C     
17   C        -0.5658    3.6318   12.1265  C     
18   N        -0.2401    4.7252   13.0664  N     
19   C        -3.3834    7.6604   13.4183  C     
20   C        -2.5936    8.5539   14.1883  C     
21   C        -2.3023    9.8572   13.7195  C     
22   C        -2.8354   10.2765   12.4842  C     
23   C        -3.6253    9.4024   11.7004  C     
24   C        -3.9046    8.1078   12.1812  C     
25   O        -1.6011   10.7386   14.5080  O     
26   C        -0.2659   10.9456   14.0415  C     
27   C         0.3678    3.6654   10.8843  C     
28   O         1.7514    3.6071   11.2593  O     
29   H        -1.9739    3.5958   14.5217  H     
30   H        -3.3852    1.8288   15.8089  H     
31   H        -8.3276    0.9181   16.8838  H     
32   H        -7.8059    1.3248   18.4334  H     
33   H        -1.4094    6.2556   12.3530  H     
34   H        -0.7926    6.4758   13.9818  H     
35   H        -0.4473    2.6772   12.6536  H     
36   H        -1.6067    3.6963   11.7753  H     
37   H         0.5853    5.2251   12.6964  H     
38   H         0.0431    4.3081   13.9630  H     
39   H        -2.2150    8.2505   15.0814  H     
40   H        -2.6532   11.2205   12.1423  H     
41   H        -4.0039    9.7132   10.7970  H     
42   H        -4.4576    7.4732   11.6032  H     
43   H         0.3293   10.0257   14.0964  H     
44   H         0.1893   11.6922   14.6981  H     
45   H        -0.2412   11.3214   13.0159  H     
46   H         0.1507    2.8075   10.2438  H     
47   H         0.2041    4.6043   10.3287  H     
48   H         2.0563    4.5476   11.2508  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    2    3 1
     4    2   16 1
     5    3    4 1
     6    3   19 1
     7    4    5 2
     8    4    6 2
     9    4    8 1
    10    7    8 2
    11    7    9 1
    12    8   11 1
    13    9   10 2
    14   10   11 1
    15   10   13 1
    16   12   13 am
    17   13   14 2
    18   13   15 2
    19   16   18 1
    20   17   18 1
    21   17   27 1
    22   19   20 2
    23   19   24 1
    24   20   21 1
    25   21   22 2
    26   21   25 1
    27   22   23 1
    28   23   24 2
    29   25   26 1
    30   27   28 1
    31    1   29 1
    32    9   30 1
    33   12   31 1
    34   12   32 1
    35   16   33 1
    36   16   34 1
    37   17   35 1
    38   17   36 1
    39   18   37 1
    40   18   38 1
    41   20   39 1
    42   22   40 1
    43   23   41 1
    44   24   42 1
    45   26   43 1
    46   26   44 1
    47   26   45 1
    48   27   46 1
    49   27   47 1
    50   28   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6099
  Crash		| -2.5578
  Polar		| 6.9127
  FragIndex	| 1
  FragRMSD	| 0.884