@<TRIPOS>MOLECULE
BindingDB_13530
 70 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.9382   19.2055   50.7646  C     
2    O        17.3303   20.1032   51.5005  O     
3    C        15.8486   19.4714   49.9040  C     
4    C        15.6682   20.7621   49.3408  C     
5    C        14.9415   18.4683   49.4723  C     
6    C        14.6790   21.0281   48.3794  C     
7    C        13.9451   18.7284   48.5104  C     
8    C        13.7927   20.0154   47.9481  C     
9    N        17.5985   18.0418   50.7598  N     
10   C        12.8469   20.2678   46.8182  C     
11   N        11.6013   21.0830   47.0323  N     
12   N         9.6107   20.7608   49.1850  N     
13   C        10.9606   21.3218   49.4973  C     
14   C        10.2905   20.3920   46.8155  C     
15   C         9.6822   19.7537   48.0870  C     
16   C        11.5690   21.9795   48.2310  C     
17   C         8.8960   20.2410   50.3820  C     
18   C        21.1348   17.9784   52.0910  C     
19   C        21.2757   16.5862   52.3114  C     
20   C        20.1677   15.7486   52.0539  C     
21   C        18.9594   16.2780   51.5650  C     
22   C        18.8076   17.6599   51.3106  C     
23   C        19.9206   18.4968   51.5863  C     
24   C        22.5514   16.0164   52.8184  C     
25   N        22.1738   18.8292   52.3218  N     
26   N        21.4039   19.5923   54.4476  N     
27   N        23.4132   20.3674   53.5528  N     
28   C        22.3067   19.5911   53.4310  C     
29   C        22.7376   21.1391   55.6868  C     
30   C        21.5902   20.3370   55.5630  C     
31   C        23.6840   21.1606   54.6302  C     
32   N        27.0393   22.4676   53.6464  N     
33   C        27.3003   23.4243   54.5682  C     
34   C        25.8969   21.7356   53.6533  C     
35   C        24.8902   21.9421   54.6348  C     
36   C        26.3514   23.6995   55.5643  C     
37   C        25.1532   22.9629   55.5877  C     
38   H        16.2897   21.5326   49.5901  H     
39   H        15.0108   17.5133   49.8245  H     
40   H        14.6277   21.9706   47.9778  H     
41   H        13.3514   17.9582   48.1909  H     
42   H        17.1510   17.3317   50.2803  H     
43   H        13.3990   20.7711   46.0182  H     
44   H        12.5741   19.3033   46.3813  H     
45   H        11.6398   21.7380   46.2477  H     
46   H         9.0479   21.5371   48.8316  H     
47   H        10.8758   22.0880   50.2734  H     
48   H        11.6301   20.5414   49.8690  H     
49   H         9.5833   21.1395   46.4447  H     
50   H        10.3708   19.6330   46.0378  H     
51   H        10.2803   18.8931   48.3929  H     
52   H         8.6799   19.3916   47.8419  H     
53   H        12.5618   22.3685   48.4633  H     
54   H        10.9486   22.8422   47.9742  H     
55   H         9.4304   19.4020   50.8289  H     
56   H         7.8918   19.9074   50.1133  H     
57   H         8.7882   21.0300   51.1284  H     
58   H        20.2324   14.7409   52.2152  H     
59   H        18.1855   15.6324   51.3813  H     
60   H        19.8782   19.4982   51.4068  H     
61   H        23.3658   16.2614   52.1325  H     
62   H        22.5074   14.9308   52.9163  H     
63   H        22.7798   16.4352   53.8007  H     
64   H        22.9132   18.8109   51.6923  H     
65   H        22.8632   21.6753   56.5455  H     
66   H        20.8956   20.3086   56.3123  H     
67   H        28.1786   23.9439   54.5260  H     
68   H        25.7911   21.0309   52.9216  H     
69   H        26.5266   24.4294   56.2587  H     
70   H        24.4738   23.2020   56.3103  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    9 am
     4    3    4 2
     5    3    5 1
     6    4    6 1
     7    5    7 2
     8    6    8 2
     9    7    8 1
    10    8   10 1
    11    9   22 1
    12   10   11 1
    13   11   14 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   12   17 1
    18   13   16 1
    19   14   15 1
    20   18   19 1
    21   18   23 2
    22   18   25 1
    23   19   20 2
    24   19   24 1
    25   20   21 1
    26   21   22 2
    27   22   23 1
    28   25   28 1
    29   26   28 2
    30   26   30 1
    31   27   28 1
    32   27   31 2
    33   29   30 2
    34   29   31 1
    35   31   35 1
    36   32   33 2
    37   32   34 1
    38   33   36 1
    39   34   35 2
    40   35   37 1
    41   36   37 2
    42    4   38 1
    43    5   39 1
    44    6   40 1
    45    7   41 1
    46    9   42 1
    47   10   43 1
    48   10   44 1
    49   11   45 1
    50   12   46 1
    51   13   47 1
    52   13   48 1
    53   14   49 1
    54   14   50 1
    55   15   51 1
    56   15   52 1
    57   16   53 1
    58   16   54 1
    59   17   55 1
    60   17   56 1
    61   17   57 1
    62   20   58 1
    63   21   59 1
    64   23   60 1
    65   24   61 1
    66   24   62 1
    67   24   63 1
    68   25   64 1
    69   29   65 1
    70   30   66 1
    71   33   67 1
    72   34   68 1
    73   36   69 1
    74   37   70 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 17.7258
  Crash		| -1.3138
  Polar		| 4.8685
  FragIndex	| 1
  FragRMSD	| 0.529

@<TRIPOS>MOLECULE
BindingDB_50323918
 72 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4416   19.4864   49.8261  C     
2    N        14.1056   19.2170   49.6484  N     
3    N        13.5967   20.1431   48.9074  N     
4    C        15.6893   20.6825   49.1625  C     
5    C        14.4948   21.0695   48.5671  C     
6    N        16.5056   18.8179   50.3961  N     
7    C        16.5440   17.5116   50.6419  C     
8    C        21.9907   19.6338   53.2844  C     
9    N        23.0936   20.4196   53.3578  N     
10   C        20.9733   17.8255   52.0997  C     
11   N        21.7943   18.9098   52.1563  N     
12   C        23.4482   21.1388   54.4658  C     
13   C        13.2208   18.2523   50.0999  C     
14   C        19.6381   17.9516   51.6294  C     
15   N        17.4934   16.7349   51.1335  N     
16   N        21.1781   19.5572   54.3747  N     
17   C        14.1489   22.1884   47.6520  C     
18   C        24.6722   21.8866   54.4607  C     
19   C        18.7888   16.8228   51.5755  C     
20   O        15.5607   16.8491   50.3532  O     
21   C        21.4859   16.5554   52.4848  C     
22   N        26.8481   22.3198   53.5063  N     
23   C        13.0607   17.9824   51.4807  C     
24   C        12.3815   17.5513   49.1906  C     
25   C        20.6299   15.4372   52.4342  C     
26   C        22.5829   21.0541   55.5886  C     
27   C        21.4342   20.2447   55.5109  C     
28   C        19.3032   15.5766   52.0056  C     
29   C        11.4079   16.6389   49.6384  C     
30   C        12.0955   17.0684   51.9351  C     
31   C        11.2451   16.4033   51.0240  C     
32   C        25.6822   21.6270   53.4991  C     
33   C        14.0321   21.6006   46.2102  C     
34   C        12.7801   22.8097   48.0792  C     
35   C        15.2394   23.2975   47.6931  C     
36   C        24.9491   22.9191   55.4020  C     
37   C        27.1235   23.2874   54.4181  C     
38   C        22.8794   16.3751   52.9796  C     
39   C        10.1789   15.4691   51.4811  C     
40   C        26.1717   23.6086   55.3935  C     
41   H        16.6004   21.1188   49.0409  H     
42   H        17.3218   19.3297   50.5470  H     
43   H        22.4947   18.9433   51.4832  H     
44   H        19.2964   18.8724   51.3334  H     
45   H        17.1595   15.8269   51.2062  H     
46   H        13.6029   18.5055   52.1631  H     
47   H        12.4677   17.7062   48.1873  H     
48   H        20.9689   14.5101   52.6935  H     
49   H        22.7787   21.5449   56.4619  H     
50   H        20.7909   20.1748   56.3060  H     
51   H        18.7132   14.7373   51.9969  H     
52   H        10.8125   16.1526   48.9496  H     
53   H        11.9769   16.9322   52.9404  H     
54   H        25.5589   20.9089   52.7829  H     
55   H        14.9777   21.1378   45.8953  H     
56   H        13.7811   22.3878   45.5021  H     
57   H        13.2382   20.8510   46.1427  H     
58   H        11.9697   22.0783   48.0247  H     
59   H        12.5167   23.6544   47.4469  H     
60   H        12.8332   23.1737   49.1098  H     
61   H        15.3729   23.6527   48.7226  H     
62   H        14.9482   24.1387   47.0656  H     
63   H        16.1942   22.9173   47.3185  H     
64   H        24.2562   23.1978   56.1000  H     
65   H        28.0223   23.7682   54.3962  H     
66   H        23.5834   16.7055   52.2143  H     
67   H        23.1108   15.3299   53.2255  H     
68   H        23.0345   16.9663   53.8855  H     
69   H         9.2106   15.8500   51.1728  H     
70   H        10.1688   15.3492   52.5619  H     
71   H        10.3202   14.4867   51.0205  H     
72   H        26.3698   24.3410   56.0803  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 2
     3    1    6 1
     4    2    3 1
     5    2   13 1
     6    3    5 2
     7    4    5 1
     8    5   17 1
     9    6    7 am
    10    7   15 am
    11    7   20 2
    12    8    9 2
    13    8   11 1
    14    8   16 1
    15    9   12 1
    16   10   11 1
    17   10   14 1
    18   10   21 2
    19   12   18 1
    20   12   26 2
    21   13   23 2
    22   13   24 1
    23   14   19 2
    24   15   19 1
    25   16   27 2
    26   17   33 1
    27   17   34 1
    28   17   35 1
    29   18   32 2
    30   18   36 1
    31   19   28 1
    32   21   25 1
    33   21   38 1
    34   22   32 1
    35   22   37 2
    36   23   30 1
    37   24   29 2
    38   25   28 2
    39   26   27 1
    40   29   31 1
    41   30   31 2
    42   31   39 1
    43   36   40 2
    44   37   40 1
    45    4   41 1
    46    6   42 1
    47   11   43 1
    48   14   44 1
    49   15   45 1
    50   23   46 1
    51   24   47 1
    52   25   48 1
    53   26   49 1
    54   27   50 1
    55   28   51 1
    56   29   52 1
    57   30   53 1
    58   32   54 1
    59   33   55 1
    60   33   56 1
    61   33   57 1
    62   34   58 1
    63   34   59 1
    64   34   60 1
    65   35   61 1
    66   35   62 1
    67   35   63 1
    68   36   64 1
    69   37   65 1
    70   38   66 1
    71   38   67 1
    72   38   68 1
    73   39   69 1
    74   39   70 1
    75   39   71 1
    76   40   72 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.9960
  Crash		| -7.6768
  Polar		| 2.1312
  FragIndex	| 1
  FragRMSD	| 0.473