@<TRIPOS>MOLECULE
BindingDB_14271
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.6108   21.3172   78.0106  C     
2    C        18.1316   20.5170   76.9479  C     
3    C        16.8687   19.8922   77.0319  C     
4    C        17.8301   21.5040   79.1719  C     
5    C        16.5853   20.8611   79.2486  C     
6    C        16.1122   20.0767   78.2009  C     
7    C        14.7195   19.9628   79.8591  C     
8    N        14.9460   19.5578   78.5920  N     
9    N        15.7128   20.7860   80.2587  N     
10   C        13.6131   19.5611   80.7467  C     
11   C        14.0373   18.4841   81.8179  C     
12   C        15.4413   17.9684   81.8315  C     
13   C        15.8516   16.9565   80.9380  C     
14   C        16.3769   18.4032   82.8026  C     
15   C        17.6703   17.8474   82.8711  C     
16   C        18.0955   16.8705   81.9433  C     
17   C        17.1576   16.4275   80.9738  C     
18   C        19.4956   16.3346   81.9335  C     
19   C        20.6351   17.3608   82.1963  C     
20   S        19.8570   15.0021   83.1006  S     
21   O        19.1294   15.1144   84.5134  O     
22   O        19.8149   13.6092   82.3324  O     
23   N        21.4575   15.4616   83.2935  N     
24   C        21.7379   16.6384   82.7900  C     
25   O        22.8728   17.0929   82.8566  O     
26   N        12.4359   19.1555   80.0231  N     
27   C        11.1698   19.4079   80.4361  C     
28   C         8.6717   19.6580   80.7176  C     
29   C         9.4581   20.1894   81.7494  C     
30   C         7.2694   19.7314   80.7351  C     
31   C         6.6459   20.3666   81.8280  C     
32   C         7.4216   20.9021   82.8797  C     
33   C         8.8317   20.8133   82.8453  C     
34   N        10.7961   20.0433   81.5765  N     
35   S         9.7459   18.9787   79.5655  S     
36   H        19.5409   21.7418   77.9493  H     
37   H        18.7132   20.3729   76.1193  H     
38   H        16.5350   19.2824   76.2833  H     
39   H        18.1824   22.0529   79.9572  H     
40   H        14.3945   18.9451   78.0833  H     
41   H        13.3525   20.4857   81.2758  H     
42   H        13.7867   18.8911   82.8022  H     
43   H        13.4091   17.6027   81.7023  H     
44   H        15.1946   16.5881   80.2442  H     
45   H        16.1177   19.1169   83.4806  H     
46   H        18.3039   18.1776   83.6040  H     
47   H        17.4137   15.7063   80.2960  H     
48   H        19.6985   15.8944   80.9503  H     
49   H        20.9503   17.8289   81.2608  H     
50   H        20.3361   18.1422   82.8954  H     
51   H        22.1267   14.8930   83.7061  H     
52   H        12.5450   18.6956   79.1762  H     
53   H         6.7176   19.3338   79.9717  H     
54   H         5.6260   20.4385   81.8587  H     
55   H         6.9594   21.3564   83.6721  H     
56   H         9.3888   21.1997   83.6111  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41    1   36 1
    42    2   37 1
    43    3   38 1
    44    4   39 1
    45    8   40 1
    46   10   41 1
    47   11   42 1
    48   11   43 1
    49   13   44 1
    50   14   45 1
    51   15   46 1
    52   17   47 1
    53   18   48 1
    54   19   49 1
    55   19   50 1
    56   23   51 1
    57   26   52 1
    58   30   53 1
    59   31   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0357
  Crash		| -2.3582
  Polar		| 5.3368
  FragIndex	| 1
  FragRMSD	| 1.414