@<TRIPOS>MOLECULE
BindingDB_50200940
 53 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.2061    9.4644   13.5779  C     
2    C        -0.5824    9.4508   12.3157  C     
3    C        -0.4996    8.2570   11.5928  C     
4    C        -1.7749    8.2765   14.0834  C     
5    C        -1.7567    7.0627   13.3416  C     
6    C        -1.0586    7.0565   12.0981  C     
7    C        -0.8952    5.8292   11.2689  C     
8    C        -1.2893    4.5046   11.9636  C     
9    C        -2.3505    5.7879   13.8985  C     
10   C        -2.5863    4.6900   12.7876  C     
11   C        -4.2103    4.5956   15.3247  C     
12   C        -3.6604    5.9466   14.7559  C     
13   C        -4.4282    3.5210   14.2093  C     
14   C        -3.0718    3.3607   13.4492  C     
15   C        -3.2607    2.0727   12.6211  C     
16   C        -4.1496    1.1749   13.5235  C     
17   C        -4.6105    2.0559   14.7216  C     
18   O        -5.9479    1.7464   15.1401  O     
19   C        -5.6700    3.9256   13.3247  C     
20   O        -0.0300   10.5815   11.8102  O     
21   S        -6.4433    1.5514   16.7482  S     
22   N        -6.9826    3.0389   17.3095  N     
23   O        -7.7780    0.5187   16.7226  O     
24   O        -5.2196    0.9665   17.7492  O     
25   O        -1.2969   10.6407   14.2728  O     
26   C        -0.2156   10.8386   15.2028  C     
27   H        -0.0103    8.2566   10.6960  H     
28   H        -2.1997    8.3250   15.0110  H     
29   H        -1.5026    5.9473   10.3686  H     
30   H         0.1466    5.7311   10.9514  H     
31   H        -1.4354    3.7361   11.2013  H     
32   H        -0.4755    4.1776   12.6166  H     
33   H        -1.5898    5.4090   14.5908  H     
34   H        -3.3541    5.0461   12.0988  H     
35   H        -3.4927    4.2173   16.0625  H     
36   H        -5.1509    4.7784   15.8570  H     
37   H        -3.4788    6.5875   15.6212  H     
38   H        -4.4277    6.4325   14.1508  H     
39   H        -2.2920    3.1102   14.1818  H     
40   H        -3.7601    2.2895   11.6751  H     
41   H        -2.3009    1.6008   12.4032  H     
42   H        -5.0080    0.8165   12.9484  H     
43   H        -3.5908    0.3050   13.8762  H     
44   H        -3.9254    1.8815   15.5589  H     
45   H        -6.5573    4.0352   13.9518  H     
46   H        -5.8967    3.1778   12.5651  H     
47   H        -5.5195    4.8731   12.8122  H     
48   H        -0.7724   11.0592   11.3816  H     
49   H        -6.6871    3.3696   18.1768  H     
50   H        -7.6126    3.5531   16.7755  H     
51   H        -0.2952   10.1372   16.0392  H     
52   H        -0.2851   11.8495   15.5949  H     
53   H         0.7630   10.7288   14.7254  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1   25 1
     4    2    3 1
     5    2   20 1
     6    3    6 2
     7    4    5 2
     8    5    6 1
     9    5    9 1
    10    6    7 1
    11    7    8 1
    12    8   10 1
    13    9   10 1
    14    9   12 1
    15   10   14 1
    16   11   12 1
    17   11   13 1
    18   13   14 1
    19   13   17 1
    20   13   19 1
    21   14   15 1
    22   15   16 1
    23   16   17 1
    24   17   18 1
    25   18   21 1
    26   21   22 am
    27   21   23 2
    28   21   24 2
    29   25   26 1
    30    3   27 1
    31    4   28 1
    32    7   29 1
    33    7   30 1
    34    8   31 1
    35    8   32 1
    36    9   33 1
    37   10   34 1
    38   11   35 1
    39   11   36 1
    40   12   37 1
    41   12   38 1
    42   14   39 1
    43   15   40 1
    44   15   41 1
    45   16   42 1
    46   16   43 1
    47   17   44 1
    48   19   45 1
    49   19   46 1
    50   19   47 1
    51   20   48 1
    52   22   49 1
    53   22   50 1
    54   26   51 1
    55   26   52 1
    56   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0895
  Crash		| -0.4884
  Polar		| 1.1349
  FragIndex	| 1
  FragRMSD	| 0.772