@<TRIPOS>MOLECULE
BindingDB_14270
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.3618   23.8140   78.8110  C     
2    C        16.1885   23.3216   77.4952  C     
3    C        15.5331   22.0877   77.2789  C     
4    C        15.8777   23.0899   79.9211  C     
5    C        15.2440   21.8576   79.6902  C     
6    C        15.0801   21.3597   78.3955  C     
7    C        14.2761   19.9266   79.8179  C     
8    N        14.4803   20.1749   78.5000  N     
9    N        14.7275   20.9650   80.5489  N     
10   C        13.6673   18.7354   80.4161  C     
11   C        14.4359   17.4287   80.0591  C     
12   C        15.8184   17.2486   80.6110  C     
13   C        16.0962   17.1956   81.9979  C     
14   C        16.8784   16.9702   79.7092  C     
15   C        18.1532   16.6360   80.1787  C     
16   C        18.4362   16.5568   81.5667  C     
17   C        17.3822   16.8561   82.4653  C     
18   C        19.7647   16.0335   82.0064  C     
19   C        20.7919   16.9671   82.7009  C     
20   S        19.6113   14.6421   83.1483  S     
21   O        18.4165   14.8572   84.1844  O     
22   O        19.5419   13.3322   82.2414  O     
23   N        21.1248   14.9129   83.8058  N     
24   C        21.6071   16.0989   83.5190  C     
25   O        22.6931   16.4456   83.9751  O     
26   N        12.3210   18.6403   79.9213  N     
27   C        11.2351   19.1890   80.5073  C     
28   C         8.9295   20.0642   81.1099  C     
29   C         9.9690   20.3892   81.9964  C     
30   C         7.6134   20.5013   81.3098  C     
31   C         7.3456   21.3089   82.4384  C     
32   C         8.3803   21.6495   83.3371  C     
33   C         9.6967   21.1886   83.1240  C     
34   N        11.1883   19.9049   81.6529  N     
35   S         9.6286   19.1165   79.8586  S     
36   H        16.8483   24.7065   78.9543  H     
37   H        16.5390   23.8502   76.6976  H     
38   H        15.4050   21.7127   76.3312  H     
39   H        16.0118   23.4426   80.8732  H     
40   H        14.2613   19.5879   77.7627  H     
41   H        13.7067   18.8299   81.5059  H     
42   H        13.8404   16.5861   80.4240  H     
43   H        14.4503   17.3371   78.9591  H     
44   H        15.3434   17.3735   82.6668  H     
45   H        16.7094   16.9644   78.6916  H     
46   H        18.8726   16.3985   79.5001  H     
47   H        17.5576   16.7888   83.4762  H     
48   H        20.2926   15.6195   81.1386  H     
49   H        21.4089   17.4707   81.9433  H     
50   H        20.2943   17.7192   83.3209  H     
51   H        21.6152   14.2294   84.2811  H     
52   H        12.1757   18.1856   79.0694  H     
53   H         6.8665   20.2512   80.6524  H     
54   H         6.3977   21.6551   82.5986  H     
55   H         8.1777   22.2451   84.1471  H     
56   H        10.4420   21.4341   83.7739  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	| 7.2581
  Crash		| -2.7143
  Polar		| 5.3689
  FragIndex	| 1
  FragRMSD	| 0.520