@<TRIPOS>MOLECULE
BindingDB_15307
 54 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        61.0485    0.9580   10.6076  C     
2    C        60.8831   -0.0379    9.6234  C     
3    C        59.6855   -0.7683    9.5228  C     
4    C        58.6042   -0.5677   10.4251  C     
5    C        58.8269    0.3718   11.4669  C     
6    C        60.0165    1.1171   11.5573  C     
7    C        57.3768   -1.2606   10.2725  C     
8    C        56.2534   -1.2145   11.2423  C     
9    C        54.8826   -1.6993   10.6426  C     
10   C        55.0447   -2.6416    9.5515  C     
11   N        57.2226   -2.0293    9.2409  N     
12   N        56.2023   -2.7274    8.9166  N     
13   C        56.6215   -2.0226   12.5205  C     
14   O        54.0901   -3.2827    9.1387  O     
15   N        62.2086    1.6647   10.5447  N     
16   C        62.6330    2.8354   11.0717  C     
17   C        63.5782    5.3707   12.0262  C     
18   C        64.4003    4.4210   11.2933  C     
19   C        63.9670    3.1325   11.0370  C     
20   C        61.6423    3.8403   11.5090  C     
21   C        62.1410    5.3075   11.4640  C     
22   C        64.9977    2.0920   10.8005  C     
23   C        64.9941    1.4156    9.4676  C     
24   C        64.6315    1.4337    7.0380  C     
25   C        64.9283    0.0625    6.9736  C     
26   C        65.2617   -0.6382    8.1456  C     
27   C        65.2960    0.0349    9.3812  C     
28   C        64.6757    2.1086    8.2733  C     
29   O        65.3779    4.8693   10.7060  O     
30   Br       65.6558   -2.4533    8.0656  Br    
31   H        61.6246   -0.2148    8.9382  H     
32   H        59.6192   -1.4554    8.7699  H     
33   H        58.1218    0.5516   12.1811  H     
34   H        60.1203    1.7583   12.3408  H     
35   H        56.0738   -0.1810   11.5443  H     
36   H        54.2584   -2.1519   11.4180  H     
37   H        54.3318   -0.8399   10.2488  H     
38   H        56.2885   -3.3515    8.1775  H     
39   H        56.7693   -3.0784   12.2774  H     
40   H        55.8235   -1.9475   13.2603  H     
41   H        57.5342   -1.6390   12.9830  H     
42   H        62.8310    1.2769    9.9144  H     
43   H        63.5760    5.0963   13.0854  H     
44   H        63.9590    6.3948   11.9466  H     
45   H        60.7377    3.7835   10.8954  H     
46   H        61.3731    3.6225   12.5450  H     
47   H        61.4797    5.9479   12.0541  H     
48   H        62.1316    5.6687   10.4301  H     
49   H        66.0114    2.4822   10.9287  H     
50   H        64.8743    1.3528   11.5979  H     
51   H        64.3680    1.9382    6.1894  H     
52   H        64.8905   -0.4263    6.0771  H     
53   H        65.5287   -0.4965   10.2239  H     
54   H        64.4412    3.1024    8.2972  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   15 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    8 1
    10    7   11 2
    11    8    9 1
    12    8   13 1
    13    9   10 1
    14   10   12 1
    15   10   14 2
    16   11   12 1
    17   15   16 1
    18   16   19 2
    19   16   20 1
    20   17   18 1
    21   17   21 1
    22   18   19 1
    23   18   29 2
    24   19   22 1
    25   20   21 1
    26   22   23 1
    27   23   27 2
    28   23   28 1
    29   24   25 1
    30   24   28 2
    31   25   26 2
    32   26   27 1
    33   26   30 1
    34    2   31 1
    35    3   32 1
    36    5   33 1
    37    6   34 1
    38    8   35 1
    39    9   36 1
    40    9   37 1
    41   12   38 1
    42   13   39 1
    43   13   40 1
    44   13   41 1
    45   15   42 1
    46   17   43 1
    47   17   44 1
    48   20   45 1
    49   20   46 1
    50   21   47 1
    51   21   48 1
    52   22   49 1
    53   22   50 1
    54   24   51 1
    55   25   52 1
    56   27   53 1
    57   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3951
  Crash		| -0.8696
  Polar		| 2.6022
  FragIndex	| 1
  FragRMSD	| 0.579