@<TRIPOS>MOLECULE
BindingDB_50326712
 77 80 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        32.8081   61.0540   54.7327  C     
2    C        32.6879   60.8068   53.3567  C     
3    C        33.3442   61.5877   52.3749  C     
4    C        33.1919   61.3489   50.9914  C     
5    C        32.2873   60.3236   50.5643  C     
6    C        31.6634   59.5182   51.5513  C     
7    C        31.8605   59.7467   52.9219  C     
8    N        31.9507   60.0479   49.2592  N     
9    C        30.5288   59.9429   48.9223  C     
10   C        30.0583   60.0534   47.5443  C     
11   C        29.5636   59.9208   46.4517  C     
12   N        37.8294   58.2002   47.0169  N     
13   C        38.1360   56.8989   47.2844  C     
14   N        37.4557   56.2562   48.2789  N     
15   C        36.3794   56.7860   48.8512  C     
16   C        35.9555   58.0542   48.4996  C     
17   C        34.6878   58.5428   48.8616  C     
18   C        34.2921   59.8031   48.3977  C     
19   C        35.1668   60.6444   47.7093  C     
20   C        36.4337   60.1604   47.3092  C     
21   C        36.7905   58.8302   47.6441  C     
22   C        34.4615   61.8452   47.2290  C     
23   C        32.9902   61.6364   47.7084  C     
24   C        32.9027   60.1775   48.1756  C     
25   O        35.7525   56.1034   49.6453  O     
26   C        39.0360   56.1678   46.3651  C     
27   O        40.0815   56.9997   45.8772  O     
28   O        31.9457   60.7017   55.5166  O     
29   N        33.8864   61.6850   55.1394  N     
30   C        34.1976   62.2884   56.3943  C     
31   C        34.5778   61.2838   57.4072  C     
32   C        33.0723   63.2853   56.8253  C     
33   C        33.6112   64.5999   57.4655  C     
34   C        32.7115   65.7133   57.2311  C     
35   N        32.8275   66.5861   56.2363  N     
36   O        31.6931   65.7947   57.9039  O     
37   O        33.6396   60.5602   58.0529  O     
38   O        35.8519   60.8499   57.4734  O     
39   C        33.8961   66.7387   55.2918  C     
40   C        33.3515   67.5657   54.2006  C     
41   C        35.2190   67.3116   55.9054  C     
42   O        33.3171   68.9116   54.2706  O     
43   O        32.7964   66.9979   53.1055  O     
44   C        35.0563   68.5144   56.8721  C     
45   C        36.3477   69.1355   57.2220  C     
46   O        37.2903   68.4090   57.8560  O     
47   O        36.7494   70.2513   56.5749  O     
48   H        33.9135   62.3823   52.6600  H     
49   H        33.6528   61.9936   50.3011  H     
50   H        31.0522   58.7573   51.2915  H     
51   H        31.3908   59.1115   53.5777  H     
52   H        30.1539   58.9735   49.2651  H     
53   H        29.9846   60.7273   49.4539  H     
54   H        30.0312   60.5351   46.8571  H     
55   H        37.7320   55.3634   48.5569  H     
56   H        34.0040   57.9546   49.3367  H     
57   H        37.0316   60.7152   46.6979  H     
58   H        34.5117   61.8714   46.1563  H     
59   H        34.8841   62.7694   47.6511  H     
60   H        32.7019   62.2215   48.5950  H     
61   H        32.2797   61.8320   46.9020  H     
62   H        32.6054   59.5273   47.3430  H     
63   H        38.4452   55.8385   45.5092  H     
64   H        39.4550   55.2811   46.8449  H     
65   H        40.6662   57.1602   46.6406  H     
66   H        34.5474   61.8411   54.4489  H     
67   H        35.0885   62.8734   56.1711  H     
68   H        32.4567   63.5305   55.9513  H     
69   H        32.4083   62.7837   57.5466  H     
70   H        33.7581   64.4538   58.5279  H     
71   H        34.5832   64.8355   57.0446  H     
72   H        32.0680   67.1813   56.1179  H     
73   H        34.1286   65.7685   54.8268  H     
74   H        35.7418   66.5128   56.4540  H     
75   H        35.8939   67.6005   55.0932  H     
76   H        34.5664   68.1805   57.7899  H     
77   H        34.4120   69.2725   56.4109  H     
@<TRIPOS>BOND
     1   12   21 1
     2   16   21 2
     3   22   23 1
     4   23   24 1
     5   18   24 1
     6   19   22 1
     7   15   25 2
     8   26   27 1
     9   13   26 1
    10    8   24 1
    11    5    8 1
    12    1   28 2
    13    1    2 1
    14    1   29 am
    15    2    3 1
    16   29   30 1
    17    3    4 2
    18   30   31 1
    19    4    5 1
    20   30   32 1
    21    5    6 2
    22   32   33 1
    23    6    7 1
    24   33   34 1
    25    2    7 2
    26   34   35 am
    27    9   10 1
    28   34   36 2
    29   10   11 3
    30    8    9 1
    31   31   37 1
    32   31   38 2
    33   12   13 2
    34   35   39 1
    35   13   14 1
    36   39   40 1
    37   14   15 1
    38   39   41 1
    39   15   16 1
    40   16   17 1
    41   40   42 1
    42   40   43 2
    43   17   18 2
    44   41   44 1
    45   18   19 1
    46   44   45 1
    47   19   20 2
    48   20   21 1
    49   45   46 1
    50   45   47 2
    51    3   48 1
    52    4   49 1
    53    6   50 1
    54    7   51 1
    55    9   52 1
    56    9   53 1
    57   11   54 1
    58   14   55 1
    59   17   56 1
    60   20   57 1
    61   22   58 1
    62   22   59 1
    63   23   60 1
    64   23   61 1
    65   24   62 1
    66   26   63 1
    67   26   64 1
    68   27   65 1
    69   29   66 1
    70   30   67 1
    71   32   68 1
    72   32   69 1
    73   33   70 1
    74   33   71 1
    75   35   72 1
    76   39   73 1
    77   41   74 1
    78   41   75 1
    79   44   76 1
    80   44   77 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4346
  Crash		| -2.9487
  Polar		| 5.8614
  FragIndex	| 1
  FragRMSD	| 1.166