@<TRIPOS>MOLECULE
BindingDB_50076286
 86 91 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        17.4333   10.8406   25.0592  N     
2    C        17.1185   11.6639   26.0556  C     
3    C        17.4857   11.5321   23.9295  C     
4    C        17.2026   12.8395   24.1930  C     
5    C        16.9700   12.9204   25.5628  C     
6    C        17.6177    9.4146   25.1871  C     
7    C        16.2187    7.3339   25.8115  C     
8    C        16.2520    8.6594   25.1773  C     
9    N        15.1171    6.5598   25.9393  N     
10   C        16.6911    3.2036   26.7372  C     
11   N        16.0505    2.7973   27.9613  N     
12   C        15.6878    4.0894   25.9293  C     
13   C        12.9765   11.3277   25.7476  C     
14   C        15.1714    5.3294   26.7286  C     
15   C        16.3906    3.1538   29.1926  C     
16   O        17.7280   11.0854   22.8142  O     
17   O        16.9532   11.3670   27.2323  O     
18   C        13.7345   11.7358   26.8341  C     
19   O        12.6119   12.3575   24.9653  O     
20   O        13.9280   13.0697   26.8335  O     
21   C        13.3158   13.4520   25.5838  C     
22   C        17.1858    1.9754   25.9138  C     
23   C        12.6509    9.9753   25.5639  C     
24   O        17.2678    6.9588   26.3361  O     
25   C        13.8384    6.8805   25.3202  C     
26   O        17.4546    3.7151   29.4276  O     
27   C        15.3753    0.1379   29.3593  C     
28   C        14.1837   10.8100   27.7898  C     
29   O        15.8866    1.7649   31.1190  O     
30   C        15.5008    2.8966   30.3096  C     
31   C        13.1090    9.0146   26.5017  C     
32   C        16.1546    0.5967   30.4447  C     
33   C        15.7326   -1.0376   28.6728  C     
34   O        14.5811    3.2853   25.5116  O     
35   C        12.8226    7.5739   26.2784  C     
36   C        13.8683    9.4478   27.6193  C     
37   C        18.1637    1.0868   26.6103  C     
38   Cl       14.8101   -1.5370   27.3468  Cl    
39   C        17.1108   13.9845   23.3784  C     
40   C        16.6432   14.1480   26.1733  C     
41   C        17.6181   -1.3399   30.1858  C     
42   C        17.2673   -0.1576   30.8629  C     
43   C        16.8562   -1.7701   29.0852  C     
44   C        18.0098   -0.3202   26.5791  C     
45   C        19.3087    1.6250   27.2428  C     
46   C        16.5498   15.3021   25.3663  C     
47   C        16.7817   15.2201   23.9761  C     
48   C        20.2449    0.7828   27.8721  C     
49   C        18.9713   -1.1623   27.1736  C     
50   C        20.0826   -0.6095   27.8278  C     
51   H        18.2463    9.0356   24.3771  H     
52   H        18.1559    9.2124   26.1192  H     
53   H        15.5296    9.2893   25.7027  H     
54   H        15.9221    8.5728   24.1359  H     
55   H        17.5606    3.8374   26.9380  H     
56   H        15.2251    2.3018   27.8618  H     
57   H        16.1941    4.4276   25.0189  H     
58   H        15.7966    5.5080   27.6103  H     
59   H        14.1953    5.0709   27.1412  H     
60   H        14.0905   13.8019   24.8961  H     
61   H        12.6166   14.2731   25.7640  H     
62   H        16.3129    1.3982   25.5984  H     
63   H        17.6742    2.3422   25.0046  H     
64   H        12.0908    9.7016   24.7547  H     
65   H        13.9585    7.4835   24.4213  H     
66   H        13.3831    5.9559   24.9588  H     
67   H        14.5662    0.6759   29.0462  H     
68   H        14.7400   11.1200   28.5869  H     
69   H        15.4946    3.7767   30.9566  H     
70   H        14.4712    2.7795   29.9628  H     
71   H        13.8247    3.8903   25.3813  H     
72   H        11.8120    7.4896   25.8595  H     
73   H        12.7963    7.0454   27.2344  H     
74   H        14.2131    8.7729   28.3034  H     
75   H        17.2807   13.9233   22.3704  H     
76   H        16.4729   14.2018   27.1804  H     
77   H        18.4355   -1.8756   30.4834  H     
78   H        17.8402    0.1614   31.6499  H     
79   H        17.1331   -2.6145   28.5900  H     
80   H        17.2095   -0.7490   26.1067  H     
81   H        19.4690    2.6329   27.2563  H     
82   H        16.3094   16.1991   25.7918  H     
83   H        16.7088   16.0592   23.3994  H     
84   H        21.0569    1.1867   28.3428  H     
85   H        18.8581   -2.1794   27.1333  H     
86   H        20.7781   -1.2221   28.2647  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    6 1
     4    2    5 1
     5    2   17 2
     6    3    4 1
     7    3   16 2
     8    4    5 2
     9    4   39 1
    10    5   40 1
    11    6    8 1
    12    7    8 1
    13    7    9 am
    14    7   24 2
    15    9   14 1
    16    9   25 1
    17   10   11 1
    18   10   12 1
    19   10   22 1
    20   11   15 am
    21   12   14 1
    22   12   34 1
    23   13   18 2
    24   13   19 1
    25   13   23 1
    26   15   26 2
    27   15   30 1
    28   18   20 1
    29   18   28 1
    30   19   21 1
    31   20   21 1
    32   22   37 1
    33   23   31 2
    34   25   35 1
    35   27   32 1
    36   27   33 2
    37   28   36 2
    38   29   30 1
    39   29   32 1
    40   31   35 1
    41   31   36 1
    42   32   42 2
    43   33   38 1
    44   33   43 1
    45   37   44 1
    46   37   45 2
    47   39   47 2
    48   40   46 2
    49   41   42 1
    50   41   43 2
    51   44   49 2
    52   45   48 1
    53   46   47 1
    54   48   50 2
    55   49   50 1
    56    6   51 1
    57    6   52 1
    58    8   53 1
    59    8   54 1
    60   10   55 1
    61   11   56 1
    62   12   57 1
    63   14   58 1
    64   14   59 1
    65   21   60 1
    66   21   61 1
    67   22   62 1
    68   22   63 1
    69   23   64 1
    70   25   65 1
    71   25   66 1
    72   27   67 1
    73   28   68 1
    74   30   69 1
    75   30   70 1
    76   34   71 1
    77   35   72 1
    78   35   73 1
    79   36   74 1
    80   39   75 1
    81   40   76 1
    82   41   77 1
    83   42   78 1
    84   43   79 1
    85   44   80 1
    86   45   81 1
    87   46   82 1
    88   47   83 1
    89   48   84 1
    90   49   85 1
    91   50   86 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5614
  Crash		| -2.1191
  Polar		| 5.1487
  FragIndex	| 1
  FragRMSD	| 0.438