@<TRIPOS>MOLECULE
BindingDB_50287550
 68 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.0603   67.4030   83.8874  C     
2    C         3.5992   68.2012   82.8229  C     
3    C         2.2512   68.1339   82.4149  C     
4    C         1.3779   67.2503   83.0847  C     
5    C         1.8267   66.4476   84.1612  C     
6    C         3.1784   66.5495   84.5953  C     
7    O         3.6280   65.7314   85.6113  O     
8    C         4.6540   66.2705   86.4710  C     
9    C         4.8886   65.3035   87.6527  C     
10   C         0.9360   65.5185   84.7376  C     
11   N         0.3682   64.5694   83.9422  N     
12   C        -0.1990   64.6610   86.6286  C     
13   N         0.6404   65.5332   86.0723  N     
14   C        -0.8057   63.6897   85.8378  C     
15   C        -0.4745   63.6545   84.4888  C     
16   C        -1.1541   62.5710   83.9561  C     
17   N        -1.8712   62.0230   84.9551  N     
18   N        -1.6880   62.6912   86.0568  N     
19   C        -2.3620   62.3917   87.2779  C     
20   C        -1.1019   62.0734   82.5663  C     
21   C        -2.4750   62.1702   81.8535  C     
22   C        -3.0175   63.6122   81.7622  C     
23   O        -0.3911   64.7114   87.8341  O     
24   S         1.7137   69.0735   81.0449  S     
25   N         1.8907   70.7601   81.1049  N     
26   O         2.5397   68.5746   79.7786  O     
27   O         0.2401   68.6640   80.6068  O     
28   C         0.7511   71.6034   81.3344  C     
29   C         0.7591   72.0779   82.8118  C     
30   N         2.0626   72.6798   83.2485  N     
31   C         3.2056   71.7850   82.8725  C     
32   C         3.1817   71.3340   81.3864  C     
33   C         2.2150   74.1322   82.8796  C     
34   C         3.3213   74.9064   83.6442  C     
35   O         4.6241   74.7037   83.1069  O     
36   H         5.0503   67.4447   84.1403  H     
37   H         4.2600   68.8153   82.3245  H     
38   H         0.4043   67.1777   82.7709  H     
39   H         5.5905   66.3747   85.9216  H     
40   H         4.3693   67.2451   86.8762  H     
41   H         3.9906   65.2541   88.2751  H     
42   H         5.7226   65.6624   88.2634  H     
43   H         5.1248   64.3004   87.2834  H     
44   H         1.0500   66.2132   86.6291  H     
45   H        -1.6367   62.1912   88.0677  H     
46   H        -3.0096   61.5170   87.1696  H     
47   H        -2.9819   63.2419   87.5679  H     
48   H        -0.3565   62.6319   81.9904  H     
49   H        -0.7861   61.0273   82.5904  H     
50   H        -2.3767   61.7703   80.8401  H     
51   H        -3.2065   61.5520   82.3824  H     
52   H        -3.2490   63.9936   82.7559  H     
53   H        -3.9315   63.6193   81.1695  H     
54   H        -2.2833   64.2702   81.2908  H     
55   H         0.8156   72.4664   80.6685  H     
56   H        -0.1949   71.1045   81.1118  H     
57   H        -0.0758   72.7637   82.9655  H     
58   H         0.5658   71.2095   83.4416  H     
59   H         2.0338   72.6567   84.2755  H     
60   H         4.1706   72.2442   83.0926  H     
61   H         3.1431   70.8951   83.5035  H     
62   H         4.0005   70.6222   81.2066  H     
63   H         3.3399   72.2094   80.7416  H     
64   H         2.3914   74.2375   81.8040  H     
65   H         1.2797   74.6463   83.0998  H     
66   H         3.1161   75.9801   83.6092  H     
67   H         3.3216   74.6045   84.6935  H     
68   H         4.5843   75.0477   82.1896  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   24 1
     6    4    5 1
     7    5    6 2
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12   10   11 2
    13   10   13 1
    14   11   15 1
    15   12   13 1
    16   12   14 1
    17   12   23 2
    18   14   15 2
    19   14   18 1
    20   15   16 1
    21   16   17 2
    22   16   20 1
    23   17   18 1
    24   18   19 1
    25   20   21 1
    26   21   22 1
    27   24   25 1
    28   24   26 2
    29   24   27 2
    30   25   28 1
    31   25   32 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35   30   33 1
    36   31   32 1
    37   33   34 1
    38   34   35 1
    39    1   36 1
    40    2   37 1
    41    4   38 1
    42    8   39 1
    43    8   40 1
    44    9   41 1
    45    9   42 1
    46    9   43 1
    47   13   44 1
    48   19   45 1
    49   19   46 1
    50   19   47 1
    51   20   48 1
    52   20   49 1
    53   21   50 1
    54   21   51 1
    55   22   52 1
    56   22   53 1
    57   22   54 1
    58   28   55 1
    59   28   56 1
    60   29   57 1
    61   29   58 1
    62   30   59 1
    63   31   60 1
    64   31   61 1
    65   32   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   34   66 1
    70   34   67 1
    71   35   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5182
  Crash		| -2.0891
  Polar		| 4.0602
  FragIndex	| 1
  FragRMSD	| 0.948