@<TRIPOS>MOLECULE
BindingDB_11439
 58 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.9358   64.3612    7.4970  C     
2    C         1.4490   63.3744    8.2917  C     
3    C         0.2635   63.5399    9.0179  C     
4    C         0.0820   65.7039    8.1481  C     
5    C        -0.4054   66.9705    7.8928  C     
6    C         0.5293   67.5356    7.0425  C     
7    N         2.9858   64.2750    6.6496  N     
8    C         3.9418   63.3568    6.3227  C     
9    C         4.2818   62.1565    6.9913  C     
10   C         4.6771   63.6658    5.1530  C     
11   C         5.6456   62.7908    4.6154  C     
12   C         5.9492   61.5835    5.2900  C     
13   C         5.2704   61.2949    6.4907  C     
14   O         7.5622   60.4637    3.2226  O     
15   O         8.4350   60.7725    5.5803  O     
16   N         1.2347   65.5311    7.4610  N     
17   N        -0.4151   64.7150    8.9256  N     
18   N         1.4963   66.6303    6.8059  N     
19   S         7.1273   60.4063    4.7530  S     
20   N         6.6457   58.8241    5.1340  N     
21   C         5.3793   58.3789    4.6245  C     
22   C         7.6474   57.8527    5.4688  C     
23   Cl        6.3867   63.2515    3.1588  Cl    
24   Br       -1.9769   67.7283    8.5323  Br    
25   N        -0.1855   62.5151    9.7847  N     
26   C        -1.4098   62.4730   10.5289  C     
27   C        -3.5040   61.0815   11.0007  C     
28   C        -3.2663   61.2214   12.5311  C     
29   C        -2.4267   62.4832   12.8784  C     
30   C        -1.1168   62.5682   12.0515  C     
31   C        -2.1751   61.1598   10.2035  C     
32   N        -4.5500   61.2665   13.2521  N     
33   H         1.8780   62.4981    8.3436  H     
34   H         0.4914   68.4785    6.6575  H     
35   H         3.0646   65.0625    6.0874  H     
36   H         3.8617   61.8863    7.8694  H     
37   H         4.4978   64.5522    4.6730  H     
38   H         5.4857   60.4440    7.0171  H     
39   H         4.6374   59.1807    4.6147  H     
40   H         4.9767   57.5730    5.2403  H     
41   H         5.5021   58.0104    3.6036  H     
42   H         8.1960   57.5672    4.5707  H     
43   H         7.2026   56.9560    5.9031  H     
44   H         8.3514   58.2468    6.2013  H     
45   H         0.3715   61.7213    9.8225  H     
46   H        -2.0594   63.3119   10.2584  H     
47   H        -3.9898   60.1243   10.7930  H     
48   H        -4.1724   61.8766   10.6581  H     
49   H        -2.7276   60.3343   12.8771  H     
50   H        -3.0224   63.3810   12.6886  H     
51   H        -2.1767   62.4667   13.9415  H     
52   H        -0.4448   61.7589   12.3529  H     
53   H        -0.6183   63.5169   12.2705  H     
54   H        -2.3930   61.1159    9.1336  H     
55   H        -1.5548   60.2930   10.4500  H     
56   H        -4.6947   62.1920   13.6511  H     
57   H        -4.5451   60.5769   14.0058  H     
58   H        -5.3156   61.0654   12.6087  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   16 1
     4    2    3 1
     5    3   17 2
     6    3   25 1
     7    4    5 2
     8    4   16 1
     9    4   17 1
    10    5    6 1
    11    5   24 1
    12    6   18 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   11   23 1
    20   12   13 1
    21   12   19 1
    22   14   19 2
    23   15   19 2
    24   16   18 1
    25   19   20 1
    26   20   21 1
    27   20   22 1
    28   26   25 1
    29   26   30 1
    30   26   31 1
    31   27   28 1
    32   27   31 1
    33   28   29 1
    34   28   32 1
    35   29   30 1
    36    2   33 1
    37    6   34 1
    38    7   35 1
    39    9   36 1
    40   10   37 1
    41   13   38 1
    42   21   39 1
    43   21   40 1
    44   21   41 1
    45   22   42 1
    46   22   43 1
    47   22   44 1
    48   25   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
    52   28   49 1
    53   29   50 1
    54   29   51 1
    55   30   52 1
    56   30   53 1
    57   31   54 1
    58   31   55 1
    59   32   56 1
    60   32   57 1
    61   32   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0082
  Crash		| -2.3833
  Polar		| 3.4352
  FragIndex	| 1
  FragRMSD	| 0.630