@<TRIPOS>MOLECULE
BindingDB_11422
 56 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -3.3415    3.8232   15.3314  C     
2    C        -3.3504    4.9150   14.5157  C     
3    N        -4.5272    5.4047   14.0024  N     
4    S        -5.9298    5.2964   14.9492  S     
5    O        -5.9929    6.3937   16.0912  O     
6    O        -7.2831    5.1881   14.1195  O     
7    C        -4.4786    3.1715   15.7989  C     
8    C        -5.7415    3.7573   15.6992  C     
9    C        -4.5125    1.8961   16.4044  C     
10   C        -5.7921    1.4534   16.7684  C     
11   S        -6.9169    2.6859   16.3426  S     
12   N        -5.4880   -1.3799   16.7461  N     
13   S        -6.2180   -0.0609   17.4937  S     
14   O        -5.7209   -0.0049   19.0004  O     
15   O        -7.8022   -0.2240   17.4732  O     
16   C        -2.0604    5.5375   14.1334  C     
17   C        -4.7171    5.6563   12.6562  C     
18   C        -5.2660    6.8849   12.2145  C     
19   C        -5.6281    7.0850   10.8703  C     
20   C        -5.3502    6.0891    9.9027  C     
21   C        -4.7957    4.8671   10.3313  C     
22   C        -4.4876    4.6531   11.6841  C     
23   O        -6.2437    8.2619   10.5512  O     
24   C        -7.6768    8.1852   10.5943  C     
25   C        -2.0277    9.3803   13.6973  C     
26   C        -2.5913    7.9497   13.5118  C     
27   C        -1.9112    7.4187   15.8304  C     
28   C        -1.4147    8.8795   15.9851  C     
29   N        -1.8379    7.0018   14.3953  N     
30   O        -2.1006    9.7755   15.0843  O     
31   O        -5.7216    6.1762    8.5847  O     
32   C        -5.1915    7.2496    7.7883  C     
33   H        -2.4714    3.4279   15.6072  H     
34   H        -3.6758    1.3296   16.5551  H     
35   H        -5.5043   -2.2494   17.1827  H     
36   H        -4.9384   -1.2537   15.9595  H     
37   H        -1.2293    5.0468   14.6502  H     
38   H        -1.8814    5.3238   13.0779  H     
39   H        -5.4572    7.6281   12.8907  H     
40   H        -4.6454    4.1110    9.6609  H     
41   H        -4.1316    3.7354   11.9673  H     
42   H        -8.0563    7.4431    9.8867  H     
43   H        -8.0797    9.1562   10.3086  H     
44   H        -8.0285    7.9490   11.6020  H     
45   H        -0.9876    9.4265   13.3453  H     
46   H        -2.6196   10.0860   13.1035  H     
47   H        -3.6560    7.9582   13.7662  H     
48   H        -2.4809    7.6700   12.4565  H     
49   H        -1.2761    6.7711   16.4378  H     
50   H        -2.9384    7.3497   16.2008  H     
51   H        -1.6098    9.2198   17.0051  H     
52   H        -0.3338    8.9269   15.8132  H     
53   H        -0.8550    7.1512   14.1367  H     
54   H        -5.7371    8.1659    7.9914  H     
55   H        -5.3412    6.9985    6.7344  H     
56   H        -4.1264    7.4271    7.9552  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   17 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   29 1
    20   17   18 2
    21   17   22 1
    22   18   19 1
    23   19   20 2
    24   19   23 1
    25   20   21 1
    26   20   31 1
    27   21   22 2
    28   23   24 1
    29   25   26 1
    30   25   30 1
    31   26   29 1
    32   27   28 1
    33   27   29 1
    34   28   30 1
    35   31   32 1
    36    1   33 1
    37    9   34 1
    38   12   35 1
    39   12   36 1
    40   16   37 1
    41   16   38 1
    42   18   39 1
    43   21   40 1
    44   22   41 1
    45   24   42 1
    46   24   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   27   50 1
    54   28   51 1
    55   28   52 1
    56   29   53 1
    57   32   54 1
    58   32   55 1
    59   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3017
  Crash		| -1.8505
  Polar		| 0.5262
  FragIndex	| 1
  FragRMSD	| 0.719