@<TRIPOS>MOLECULE
BindingDB_14286
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.4975   21.6194   78.0451  C     
2    C        18.0110   20.8980   76.9304  C     
3    C        16.7790   20.2103   77.0034  C     
4    C        17.7671   21.6496   79.2496  C     
5    C        16.5645   20.9295   79.3195  C     
6    C        16.0710   20.2324   78.2186  C     
7    C        14.7576   19.9163   79.9290  C     
8    N        14.9368   19.6383   78.6187  N     
9    N        15.7467   20.7262   80.3565  N     
10   C        13.6783   19.4466   80.8245  C     
11   C        14.0706   18.2494   81.7682  C     
12   C        15.4910   17.8036   81.7862  C     
13   C        15.9299   16.8322   80.8610  C     
14   C        16.4143   18.2748   82.7513  C     
15   C        17.7472   17.8233   82.7573  C     
16   C        18.1970   16.8754   81.8055  C     
17   C        17.2579   16.3744   80.8731  C     
18   C        19.6001   16.3509   81.8097  C     
19   C        20.7612   17.3446   82.1193  C     
20   S        19.8438   15.0041   82.9836  S     
21   O        18.8820   15.1153   84.2475  O     
22   O        19.8136   13.6419   82.1651  O     
23   N        21.4144   15.4598   83.3531  N     
24   C        21.7706   16.6133   82.8504  C     
25   O        22.8993   17.0528   83.0376  O     
26   N        12.4873   19.1493   80.0785  N     
27   C        11.2246   19.4239   80.4834  C     
28   C         8.7239   19.6870   80.7498  C     
29   C         9.5099   20.1787   81.8041  C     
30   C         7.3225   19.7678   80.7667  C     
31   C         6.6976   20.3664   81.8789  C     
32   C         7.4730   20.8650   82.9486  C     
33   C         8.8846   20.7708   82.9154  C     
34   N        10.8508   20.0265   81.6387  N     
35   S         9.8045   19.0403   79.5887  S     
36   Br        4.8407   20.4998   81.9256  Br    
37   H        19.3935   22.1100   77.9835  H     
38   H        18.5615   20.8650   76.0696  H     
39   H        16.4284   19.6806   76.2010  H     
40   H        18.1178   22.1529   80.0661  H     
41   H        14.3681   19.0762   78.0681  H     
42   H        13.4649   20.3097   81.4655  H     
43   H        13.7583   18.5019   82.7858  H     
44   H        13.4874   17.3692   81.4992  H     
45   H        15.2751   16.4367   80.1800  H     
46   H        16.1171   18.9494   83.4636  H     
47   H        18.3915   18.1926   83.4620  H     
48   H        17.5282   15.6540   80.2012  H     
49   H        19.8114   15.9191   80.8239  H     
50   H        21.1802   17.7333   81.1872  H     
51   H        20.4401   18.1899   82.7290  H     
52   H        22.0266   14.8895   83.8378  H     
53   H        12.5793   18.6856   79.2251  H     
54   H         6.7707   19.3987   79.9918  H     
55   H         7.0157   21.2951   83.7560  H     
56   H         9.4419   21.1319   83.6917  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   31   36 1
    41   32   33 2
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1864
  Crash		| -2.7004
  Polar		| 4.8755
  FragIndex	| 1
  FragRMSD	| 1.319