@<TRIPOS>MOLECULE
BindingDB_50028604
 74 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N       127.8707   -0.6782    5.0358  N     
2    N       126.8549    0.7211    6.6336  N     
3    C       127.7051    1.6620    4.5940  C     
4    C       127.0560    1.8037    5.8428  C     
5    C       128.1067    0.3718    4.2055  C     
6    C       127.2606   -0.5138    6.2413  C     
7    N       127.8990    2.7824    3.8481  N     
8    C       133.4807    5.6921    6.7337  C     
9    N       126.6601    3.0491    6.2124  N     
10   N       134.0464    4.5044    6.9425  N     
11   C       127.5143    3.9939    4.2358  C     
12   C       136.3358    3.8658    6.6870  C     
13   N       128.4691    6.2481    4.0400  N     
14   C       135.2441    4.1354    7.6543  C     
15   C       132.2424    5.8163    6.0811  C     
16   C       127.7985    5.1328    3.3721  C     
17   C       136.3943    3.5431   10.7956  C     
18   C       129.6807    6.1006    4.7088  C     
19   O       134.0475    6.7047    7.1317  O     
20   O       137.2031    4.8203    6.2943  O     
21   C       126.8627    4.1160    5.4463  C     
22   O       135.2017    2.9092   10.7607  O     
23   N       128.7103    0.1635    3.0221  N     
24   C       131.6874    4.7647    5.3141  C     
25   C       131.4800    7.0067    6.1624  C     
26   C       130.4540    4.9079    4.6472  C     
27   C       130.2402    7.1374    5.5064  C     
28   N       127.0741   -1.5675    7.0490  N     
29   C       135.6657    5.0559    8.8476  C     
30   C       136.8034    4.5261    9.7701  C     
31   O       136.5609    2.6151    6.2257  O     
32   O       137.2028    3.3092   11.8550  O     
33   C       127.8465    7.5619    3.8457  C     
34   C       126.7732    7.9215    4.9225  C     
35   C       123.2994    8.0887   -0.3377  C     
36   C       124.5980    8.1393    0.5071  C     
37   C       124.5049    7.5607    1.9590  C     
38   C       125.2865    7.8479    4.4622  C     
39   C       124.9828    8.5326    3.0895  C     
40   C       122.5805    6.7217   -0.3133  C     
41   H       133.5565    3.7484    6.5892  H     
42   H       134.9984    3.1672    8.1100  H     
43   H       128.4206    4.8205    2.5278  H     
44   H       126.8391    5.4197    2.9375  H     
45   H       126.5604    5.0050    5.7762  H     
46   H       128.8811    0.9096    2.4252  H     
47   H       128.9362   -0.7356    2.7418  H     
48   H       132.1889    3.8847    5.1985  H     
49   H       131.8128    7.7964    6.7187  H     
50   H       130.1491    4.1188    4.0819  H     
51   H       129.7369    8.0138    5.6435  H     
52   H       126.6822   -1.4458    7.9284  H     
53   H       127.3712   -2.4486    6.7726  H     
54   H       135.9910    6.0222    8.4471  H     
55   H       134.7908    5.2497    9.4690  H     
56   H       137.2224    5.3848   10.3024  H     
57   H       137.6069    4.0890    9.1709  H     
58   H       128.6222    8.3351    3.8436  H     
59   H       127.4005    7.6551    2.8475  H     
60   H       126.8943    7.2631    5.7884  H     
61   H       126.9531    8.9429    5.2750  H     
62   H       122.6158    8.8653    0.0085  H     
63   H       123.5559    8.3151   -1.3759  H     
64   H       125.3779    7.5975   -0.0349  H     
65   H       124.9106    9.1843    0.5323  H     
66   H       123.4748    7.2708    2.1836  H     
67   H       125.0916    6.6380    1.9790  H     
68   H       124.9780    6.8005    4.4526  H     
69   H       124.6754    8.3386    5.2271  H     
70   H       125.8802    9.0696    2.7650  H     
71   H       124.2004    9.2902    3.2366  H     
72   H       123.2501    5.9308   -0.6623  H     
73   H       121.6993    6.7561   -0.9613  H     
74   H       122.2519    6.4928    0.7005  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    6 2
     3    2    4 2
     4    2    6 1
     5    3    4 1
     6    3    5 2
     7    3    7 1
     8    4    9 1
     9    5   23 1
    10    6   28 1
    11    7   11 2
    12    8   10 am
    13    8   15 1
    14    8   19 2
    15    9   21 2
    16   10   14 1
    17   11   16 1
    18   11   21 1
    19   12   14 1
    20   12   20 2
    21   12   31 1
    22   13   16 1
    23   13   18 1
    24   13   33 1
    25   14   29 1
    26   15   24 1
    27   15   25 2
    28   17   22 2
    29   17   30 1
    30   17   32 1
    31   18   26 1
    32   18   27 2
    33   24   26 2
    34   25   27 1
    35   29   30 1
    36   33   34 1
    37   34   38 1
    38   35   36 1
    39   35   40 1
    40   36   37 1
    41   37   39 1
    42   38   39 1
    43   10   41 1
    44   14   42 1
    45   16   43 1
    46   16   44 1
    47   21   45 1
    48   23   46 1
    49   23   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   27   51 1
    54   28   52 1
    55   28   53 1
    56   29   54 1
    57   29   55 1
    58   30   56 1
    59   30   57 1
    60   33   58 1
    61   33   59 1
    62   34   60 1
    63   34   61 1
    64   35   62 1
    65   35   63 1
    66   36   64 1
    67   36   65 1
    68   37   66 1
    69   37   67 1
    70   38   68 1
    71   38   69 1
    72   39   70 1
    73   39   71 1
    74   40   72 1
    75   40   73 1
    76   40   74 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7970
  Crash		| -2.8788
  Polar		| 4.7026
  FragIndex	| 1
  FragRMSD	| 0.736