@<TRIPOS>MOLECULE
BindingDB_50355495
 68 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.8295    2.6098   13.4577  C     
2    C         6.2055    3.6193   12.5539  C     
3    C         5.5760    3.6839   11.3037  C     
4    N         4.6106    2.7854   10.9944  N     
5    C         4.2134    1.8114   11.8491  C     
6    C         4.8186    1.6792   13.1152  C     
7    C         4.3720    0.6973   14.0353  C     
8    C         5.1504    0.0668   15.0152  C     
9    S         4.0964   -0.9444   15.9140  S     
10   C         2.6817   -0.5372   15.0326  C     
11   N         3.0635    0.3275   14.0730  N     
12   N         1.4438   -1.0195   15.2930  N     
13   C         0.2960   -0.7981   14.5682  C     
14   C         0.0821    0.4006   13.8377  C     
15   C        -1.0146    0.5442   12.9708  C     
16   C        -1.9660   -0.4868   12.8844  C     
17   C        -1.8250   -1.6399   13.6738  C     
18   C        -0.7075   -1.8044   14.5262  C     
19   C        -0.6003   -3.0393   15.3475  C     
20   N        -1.1260    1.6731   12.2210  N     
21   C        -0.7646    1.7954   10.9409  C     
22   C        -0.9533    2.9980   10.2456  C     
23   O        -0.2142    0.8477   10.3800  O     
24   C        -0.4923    3.1538    8.9098  C     
25   C        -0.7649    4.3209    8.1712  C     
26   C        -1.4911    5.3852    8.7501  C     
27   C        -1.9086    5.2632   10.0961  C     
28   C        -1.6594    4.0850   10.8217  C     
29   C        -1.8248    6.6056    7.9652  C     
30   N        -3.0035    6.4416    7.0469  N     
31   C        -4.1941    5.7166    7.6092  C     
32   C        -5.0282    6.5930    8.5815  C     
33   N        -5.4338    7.9064    7.9829  N     
34   C        -4.2764    8.6296    7.3687  C     
35   C        -3.4387    7.7330    6.4133  C     
36   C        -6.6218    7.8153    7.0852  C     
37   H         6.2798    2.5769   14.3771  H     
38   H         6.9345    4.2930   12.8038  H     
39   H         5.8328    4.4056   10.6298  H     
40   H         3.4672    1.1811   11.5521  H     
41   H         6.1543    0.1748   15.1745  H     
42   H         1.3877   -1.6680   16.0127  H     
43   H         0.7383    1.1797   13.9160  H     
44   H        -2.7732   -0.3916   12.2612  H     
45   H        -2.5406   -2.3696   13.6028  H     
46   H         0.3070   -3.5817   15.0812  H     
47   H        -1.4456   -3.7110   15.2044  H     
48   H        -0.5630   -2.7746   16.4070  H     
49   H        -1.4231    2.4717   12.6843  H     
50   H         0.0409    2.4076    8.4478  H     
51   H        -0.4432    4.3805    7.1984  H     
52   H        -2.4356    6.0191   10.5333  H     
53   H        -2.0339    4.0256   11.7730  H     
54   H        -1.9789    7.4463    8.6466  H     
55   H        -0.9460    6.8653    7.3671  H     
56   H        -2.6670    5.8695    6.2694  H     
57   H        -4.8326    5.4104    6.7753  H     
58   H        -3.9079    4.7967    8.1312  H     
59   H        -5.9028    6.0303    8.9160  H     
60   H        -4.4295    6.7895    9.4759  H     
61   H        -5.7402    8.4854    8.7696  H     
62   H        -4.6138    9.5170    6.8214  H     
63   H        -3.6299    8.9946    8.1696  H     
64   H        -2.5790    8.2976    6.0434  H     
65   H        -4.0431    7.4973    5.5353  H     
66   H        -6.9265    8.8151    6.7596  H     
67   H        -7.4650    7.3825    7.6207  H     
68   H        -6.4227    7.2049    6.2015  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    4    5 2
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7   11 1
    10    8    9 1
    11    9   10 1
    12   10   11 2
    13   10   12 1
    14   12   13 1
    15   13   14 1
    16   13   18 2
    17   14   15 2
    18   15   16 1
    19   15   20 1
    20   16   17 2
    21   17   18 1
    22   18   19 1
    23   20   21 am
    24   21   22 1
    25   21   23 2
    26   22   24 1
    27   22   28 2
    28   24   25 2
    29   25   26 1
    30   26   27 2
    31   26   29 1
    32   27   28 1
    33   29   30 1
    34   30   31 1
    35   30   35 1
    36   31   32 1
    37   32   33 1
    38   33   34 1
    39   33   36 1
    40   34   35 1
    41    1   37 1
    42    2   38 1
    43    3   39 1
    44    5   40 1
    45    8   41 1
    46   12   42 1
    47   14   43 1
    48   16   44 1
    49   17   45 1
    50   19   46 1
    51   19   47 1
    52   19   48 1
    53   20   49 1
    54   24   50 1
    55   25   51 1
    56   27   52 1
    57   28   53 1
    58   29   54 1
    59   29   55 1
    60   30   56 1
    61   31   57 1
    62   31   58 1
    63   32   59 1
    64   32   60 1
    65   33   61 1
    66   34   62 1
    67   34   63 1
    68   35   64 1
    69   35   65 1
    70   36   66 1
    71   36   67 1
    72   36   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.9381
  Crash		| -0.9428
  Polar		| 2.7095
  FragIndex	| 1
  FragRMSD	| 1.011