@<TRIPOS>MOLECULE
BindingDB_14265
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        44.7986   15.3332    1.3417  C     
2    C        45.6265   14.9066    2.3905  C     
3    C        46.0043   13.5523    2.3065  C     
4    C        45.5576   12.8687    1.1657  C     
5    S        44.5973   13.9903    0.2833  S     
6    O        46.0258   15.6940    3.4378  O     
7    C        47.2514   16.4240    3.1750  C     
8    C        47.7990   16.9401    4.4398  C     
9    O        46.9948   17.5197    5.3590  O     
10   O        49.1380   16.9793    4.6387  O     
11   C        44.2077   16.5885    1.1346  C     
12   O        43.3743   16.7950    0.0946  O     
13   O        44.3223   17.5963    2.0244  O     
14   Br       46.9660   12.7426    3.6752  Br    
15   C        45.8753   11.5666    0.7168  C     
16   C        47.5506    9.9319   -0.0039  C     
17   C        47.2203   11.1991    0.4959  C     
18   C        44.8702   10.6274    0.3915  C     
19   C        45.2004    9.3558   -0.1123  C     
20   C        46.5459    8.9777   -0.2895  C     
21   N        46.7975    7.7346   -0.7983  N     
22   C        47.7866    6.9034   -0.5058  C     
23   O        48.6043    7.1558    0.3784  O     
24   N        47.8257    5.7755   -1.1984  N     
25   C        48.7232    4.6462   -1.1123  C     
26   C        50.0942    4.8885   -0.4243  C     
27   C        47.9489    3.4812   -0.4515  C     
28   H        48.0080   15.7835    2.7026  H     
29   H        47.0466   17.2695    2.5039  H     
30   H        48.5328    9.7228   -0.1958  H     
31   H        47.9741   11.8661    0.6604  H     
32   H        43.8817   10.8680    0.5210  H     
33   H        44.4485    8.7021   -0.3413  H     
34   H        46.1458    7.3802   -1.4253  H     
35   H        47.0937    5.6620   -1.8345  H     
36   H        48.9375    4.3578   -2.1403  H     
37   H        50.5932    5.7392   -0.8747  H     
38   H        50.7458    4.0017   -0.5422  H     
39   H        49.9766    5.0595    0.6398  H     
40   H        47.7193    3.7213    0.5874  H     
41   H        48.5426    2.5646   -0.4767  H     
42   H        47.0089    3.3075   -0.9789  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1   11 1
     4    2    3 1
     5    2    6 1
     6    3    4 2
     7    3   14 1
     8    4    5 1
     9    4   15 1
    10    6    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 2
    15   11   13 1
    16   15   17 2
    17   15   18 1
    18   16   17 1
    19   16   20 2
    20   18   19 2
    21   19   20 1
    22   20   21 1
    23   21   22 am
    24   22   23 2
    25   22   24 am
    26   24   25 1
    27   25   26 1
    28   25   27 1
    29    7   28 1
    30    7   29 1
    31   16   30 1
    32   17   31 1
    33   18   32 1
    34   19   33 1
    35   21   34 1
    36   24   35 1
    37   25   36 1
    38   26   37 1
    39   26   38 1
    40   26   39 1
    41   27   40 1
    42   27   41 1
    43   27   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2828
  Crash		| -0.7339
  Polar		| 7.2756
  FragIndex	| 1
  FragRMSD	| 0.735