@<TRIPOS>MOLECULE
BindingDB_26450
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.1329   -3.9798   20.8889  C     
2    C        24.5573   -4.9697   19.8751  C     
3    O        24.3644   -4.7327   18.5588  O     
4    O        25.4426   -5.9336   20.2081  O     
5    C        25.2439   -2.9272   21.1841  C     
6    C        25.5034   -1.8642   20.0754  C     
7    C        26.6659   -0.9974   20.3488  C     
8    O        27.3289   -0.4295   19.3116  O     
9    O        27.3122   -1.0430   21.5333  O     
10   N        22.8949   -3.3478   20.5442  N     
11   S        21.4278   -4.1727   20.4001  S     
12   O        21.4692   -5.5212   21.2469  O     
13   O        21.2460   -4.5993   18.8770  O     
14   C        20.0724   -3.1887   20.8831  C     
15   C        18.8853   -1.0412   20.7788  C     
16   C        18.7745    0.2862   20.3392  C     
17   C        17.6795    1.0127   20.6366  C     
18   C        16.6360    0.4811   21.3509  C     
19   C        16.7304   -0.7687   21.8633  C     
20   C        17.8324   -1.5813   21.5701  C     
21   C        17.9106   -2.9204   22.0083  C     
22   C        19.0164   -3.7204   21.6583  C     
23   C        19.9990   -1.8466   20.4522  C     
24   O        15.5663    1.2752   21.5737  O     
25   C        14.2655    0.6401   21.6843  C     
26   C        13.1948    1.7257   21.9266  C     
27   C        12.7900    2.2061   20.5239  C     
28   C        12.9952    1.0016   19.5839  C     
29   C        13.7447   -0.0695   20.4084  C     
30   H        23.9674   -4.5288   21.8226  H     
31   H        24.9757   -2.4085   22.1073  H     
32   H        26.1841   -3.4586   21.3672  H     
33   H        25.6855   -2.3655   19.1212  H     
34   H        24.6219   -1.2281   19.9671  H     
35   H        22.9237   -2.4331   20.2248  H     
36   H        19.4981    0.6951   19.7937  H     
37   H        17.6275    1.9524   20.3226  H     
38   H        15.9981   -1.1228   22.4358  H     
39   H        17.1599   -3.3362   22.5652  H     
40   H        19.0449   -4.6932   21.9729  H     
41   H        20.7553   -1.4565   19.8795  H     
42   H        14.2610   -0.0503   22.5347  H     
43   H        12.3275    1.2850   22.4240  H     
44   H        13.5745    2.5504   22.5370  H     
45   H        11.7550    2.5578   20.5112  H     
46   H        13.4431    3.0261   20.2189  H     
47   H        12.0377    0.6127   19.2245  H     
48   H        13.5945    1.3001   18.7156  H     
49   H        14.5473   -0.5199   19.8242  H     
50   H        13.0469   -0.8623   20.6963  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   24 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   25   26 1
    28   25   29 1
    29   26   27 1
    30   27   28 1
    31   28   29 1
    32    1   30 1
    33    5   31 1
    34    5   32 1
    35    6   33 1
    36    6   34 1
    37   10   35 1
    38   16   36 1
    39   17   37 1
    40   19   38 1
    41   21   39 1
    42   22   40 1
    43   23   41 1
    44   25   42 1
    45   26   43 1
    46   26   44 1
    47   27   45 1
    48   27   46 1
    49   28   47 1
    50   28   48 1
    51   29   49 1
    52   29   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6251
  Crash		| -1.3992
  Polar		| 5.9011
  FragIndex	| 1
  FragRMSD	| 1.169