@<TRIPOS>MOLECULE
BindingDB_26449
 48 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2709   -3.6513   20.7621  C     
2    C        24.5462   -4.8930   20.0005  C     
3    O        25.1283   -5.9495   20.6110  O     
4    O        24.4489   -4.9403   18.6516  O     
5    C        24.7300   -2.3607   20.0383  C     
6    C        26.2315   -2.3537   19.5974  C     
7    C        26.9730   -1.1657   20.0338  C     
8    O        27.3063   -0.1910   19.1583  O     
9    O        27.4434   -1.0829   21.2970  O     
10   N        22.9191   -3.5314   21.2134  N     
11   S        21.5455   -4.2881   20.5913  S     
12   O        21.4280   -5.7455   21.2090  O     
13   O        21.6299   -4.3948   19.0103  O     
14   C        20.1260   -3.3288   20.9217  C     
15   C        19.0343   -1.1319   20.9248  C     
16   C        19.0574    0.2575   20.7301  C     
17   C        17.9728    1.0099   21.0197  C     
18   C        16.8079    0.4459   21.5034  C     
19   C        16.7509   -0.8865   21.7222  C     
20   C        17.8448   -1.7176   21.4402  C     
21   C        17.8158   -3.1033   21.6957  C     
22   C        18.9467   -3.9003   21.4424  C     
23   C        20.1612   -1.9433   20.6674  C     
24   C        14.9157    1.8758   21.1776  C     
25   O        15.8403    1.2098   22.0735  O     
26   C        13.8042    0.9624   20.5901  C     
27   C        13.0316    0.1196   21.6612  C     
28   C        11.5752    0.3862   21.7276  C     
29   O        10.7921   -0.5364   22.3386  O     
30   O        11.1692    1.6755   21.8102  O     
31   H        24.8571   -3.7127   21.6841  H     
32   H        24.0970   -2.2040   19.1626  H     
33   H        24.5357   -1.5192   20.7103  H     
34   H        26.7606   -3.2207   19.9874  H     
35   H        26.2800   -2.4208   18.5063  H     
36   H        22.7520   -2.8572   21.8959  H     
37   H        19.8852    0.7044   20.4036  H     
38   H        18.0237    1.9952   20.9008  H     
39   H        15.9302   -1.2754   22.1336  H     
40   H        16.9771   -3.5466   22.0874  H     
41   H        18.9016   -4.9031   21.6338  H     
42   H        21.0154   -1.5114   20.2952  H     
43   H        14.3999    2.6505   21.7809  H     
44   H        15.4188    2.3965   20.3511  H     
45   H        13.1088    1.5909   20.0128  H     
46   H        14.2762    0.2757   19.8651  H     
47   H        13.1772   -0.9533   21.4395  H     
48   H        13.4421    0.3090   22.6655  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 2
    31   28   30 1
    32    1   31 1
    33    5   32 1
    34    5   33 1
    35    6   34 1
    36    6   35 1
    37   10   36 1
    38   16   37 1
    39   17   38 1
    40   19   39 1
    41   21   40 1
    42   22   41 1
    43   23   42 1
    44   24   43 1
    45   24   44 1
    46   26   45 1
    47   26   46 1
    48   27   47 1
    49   27   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5082
  Crash		| -0.7040
  Polar		| 7.2085
  FragIndex	| 1
  FragRMSD	| 0.802