@<TRIPOS>MOLECULE
BindingDB_18050
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.0825   17.4134   33.7894  C     
2    N        13.2616   18.4748   34.0351  N     
3    N        12.6516   18.6164   31.7628  N     
4    C        12.5622   19.0757   33.0348  C     
5    N        14.7548   16.8376   34.8004  N     
6    N        11.7402   20.1071   33.3039  N     
7    C        13.4386   17.5548   31.4573  C     
8    C        14.1922   16.9246   32.4699  C     
9    C        14.2713   15.9899   29.8698  C     
10   C        15.0278   15.3430   30.8715  C     
11   N        14.9579   15.8547   32.1367  N     
12   N        13.5103   17.0662   30.1949  N     
13   C        15.8163   14.1133   30.5962  C     
14   N        16.4721   13.5689   31.7866  N     
15   C        17.9207   13.5301   31.7882  C     
16   C        15.7459   13.1625   32.9058  C     
17   C        13.5873   12.7615   34.0599  C     
18   C        14.3245   13.0786   32.9031  C     
19   C        16.3722   12.8426   34.1380  C     
20   C        15.6374   12.5640   35.3014  C     
21   C        14.2202   12.5439   35.3057  C     
22   C        13.4819   12.3139   36.4782  C     
23   O        12.2891   12.0275   36.4008  O     
24   N        14.0468   12.3720   37.6815  N     
25   C        13.4607   12.1636   38.9753  C     
26   C        12.5547   13.3581   39.3962  C     
27   C        12.1056   13.3184   40.8874  C     
28   C        11.4658   14.5747   41.3134  C     
29   O        10.1412   14.7677   41.1209  O     
30   O        12.1727   15.5211   41.9760  O     
31   C        12.8339   10.8243   39.0884  C     
32   O        11.6158   10.6358   39.6539  O     
33   O        13.4697    9.7379   38.5772  O     
34   H        15.3568   16.0957   34.6249  H     
35   H        14.6425   17.1564   35.7072  H     
36   H        11.2262   20.5199   32.5941  H     
37   H        11.6932   20.4529   34.2044  H     
38   H        14.2767   15.6459   28.9108  H     
39   H        15.1556   13.3588   30.1732  H     
40   H        16.5248   14.3582   29.8067  H     
41   H        18.3822   13.8209   30.8382  H     
42   H        18.2604   12.5123   31.9917  H     
43   H        18.3185   14.2116   32.5476  H     
44   H        12.5639   12.7102   33.9704  H     
45   H        13.7916   13.2323   32.0525  H     
46   H        17.3870   12.8431   34.2301  H     
47   H        16.1684   12.3601   36.1553  H     
48   H        14.9865   12.6176   37.7006  H     
49   H        14.3082   12.1507   39.6657  H     
50   H        13.1280   14.2810   39.2429  H     
51   H        11.6740   13.4087   38.7511  H     
52   H        11.4060   12.4938   41.0409  H     
53   H        12.9780   13.1372   41.5230  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    8 1
     4    2    4 1
     5    3    4 2
     6    3    7 1
     7    4    6 1
     8    7    8 2
     9    7   12 1
    10    8   11 1
    11    9   10 1
    12    9   12 2
    13   10   11 2
    14   10   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   16   18 1
    19   16   19 2
    20   17   18 2
    21   17   21 1
    22   19   20 1
    23   20   21 2
    24   21   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 1
    28   25   26 1
    29   25   31 1
    30   26   27 1
    31   27   28 1
    32   28   29 2
    33   28   30 1
    34   31   32 2
    35   31   33 1
    36    5   34 1
    37    5   35 1
    38    6   36 1
    39    6   37 1
    40    9   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   17   44 1
    47   18   45 1
    48   19   46 1
    49   20   47 1
    50   24   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5036
  Crash		| -1.3736
  Polar		| 4.8539
  FragIndex	| 1
  FragRMSD	| 0.744

@<TRIPOS>MOLECULE
BindingDB_20676
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.1936   16.0518   32.9100  C     
2    C        18.4323   18.3879   32.6772  C     
3    N        17.5420   18.4144   31.6502  N     
4    N        18.7390   17.2078   33.2855  N     
5    O        18.5327   15.0421   33.5058  O     
6    N        19.0289   19.5181   33.0846  N     
7    C        17.2774   16.0208   31.8533  C     
8    C        16.9794   17.2423   31.2482  C     
9    C        16.0779   16.9970   30.2357  C     
10   C        15.8386   15.6227   30.2255  C     
11   C        14.8876   15.0377   29.2554  C     
12   N        16.5749   15.0398   31.2217  N     
13   C        16.6189   13.6372   31.5703  C     
14   C        15.9095   13.3242   32.8454  C     
15   C        13.8179   13.1073   34.1133  C     
16   C        14.4994   13.4048   32.9106  C     
17   C        16.6013   12.9311   34.0049  C     
18   C        15.9185   12.6188   35.1971  C     
19   C        14.5069   12.6902   35.2817  C     
20   C        13.8212   12.3939   36.4694  C     
21   O        12.7060   12.8686   36.6695  O     
22   N        14.3411   11.5847   37.3863  N     
23   C        13.8369   11.2544   38.7036  C     
24   C        13.9405   12.4718   39.6748  C     
25   C        13.8543   12.1565   41.1937  C     
26   C        14.9882   11.3735   41.7219  C     
27   O        16.2648   11.7769   41.5288  O     
28   O        14.7730   10.2677   42.4666  O     
29   C        12.4950   10.6314   38.6064  C     
30   O        11.4911   10.8988   39.4711  O     
31   O        12.2197    9.8166   37.5567  O     
32   H        19.3902   17.2195   34.0080  H     
33   H        19.6764   19.4809   33.7995  H     
34   H        18.8410   20.3585   32.6406  H     
35   H        15.6742   17.6993   29.6120  H     
36   H        13.8978   15.4658   29.4235  H     
37   H        14.8049   13.9581   29.3442  H     
38   H        15.2087   15.2717   28.2385  H     
39   H        16.1765   13.0201   30.7897  H     
40   H        17.6717   13.3263   31.6044  H     
41   H        12.7950   13.1782   34.1082  H     
42   H        13.9530   13.6820   32.0929  H     
43   H        17.6291   12.8701   33.9942  H     
44   H        16.4702   12.3544   36.0176  H     
45   H        15.1967   11.1782   37.1665  H     
46   H        14.5036   10.4826   39.0759  H     
47   H        14.8909   12.9893   39.4954  H     
48   H        13.1420   13.1837   39.4397  H     
49   H        13.8223   13.1059   41.7387  H     
50   H        12.9182   11.6294   41.4000  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    8 1
     8    7    8 2
     9    7   12 1
    10    8    9 1
    11    9   10 2
    12   10   11 1
    13   10   12 1
    14   12   13 1
    15   13   14 1
    16   14   16 2
    17   14   17 1
    18   15   16 1
    19   15   19 2
    20   17   18 2
    21   18   19 1
    22   19   20 1
    23   20   21 2
    24   20   22 am
    25   22   23 1
    26   23   24 1
    27   23   29 1
    28   24   25 1
    29   25   26 1
    30   26   27 2
    31   26   28 1
    32   29   30 2
    33   29   31 1
    34    4   32 1
    35    6   33 1
    36    6   34 1
    37    9   35 1
    38   11   36 1
    39   11   37 1
    40   11   38 1
    41   13   39 1
    42   13   40 1
    43   15   41 1
    44   16   42 1
    45   17   43 1
    46   18   44 1
    47   22   45 1
    48   23   46 1
    49   24   47 1
    50   24   48 1
    51   25   49 1
    52   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1163
  Crash		| -0.6999
  Polar		| 4.6344
  FragIndex	| 1
  FragRMSD	| 0.801

@<TRIPOS>MOLECULE
BindingDB_50008294
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        12.8065   19.3059   32.2234  N     
2    C        12.5341   19.8046   30.9926  C     
3    N        12.8643   19.0872   29.8886  N     
4    C        13.4039   18.1358   32.4019  C     
5    C        13.7823   17.3649   31.2972  C     
6    C        13.4841   17.8733   30.0043  C     
7    C        13.8285   17.1233   28.8634  C     
8    C        14.4627   15.8748   29.0012  C     
9    C        14.7708   15.3485   30.2804  C     
10   C        14.4359   16.1185   31.4190  C     
11   O        13.5876   17.7715   33.5545  O     
12   N        11.9559   21.0095   30.8839  N     
13   C        15.3549   13.9791   30.4145  C     
14   N        16.2223   13.7804   31.5768  N     
15   C        15.7357   13.3016   32.7953  C     
16   C        17.6292   14.1290   31.3776  C     
17   C        18.1352   14.9477   32.3475  C     
18   C        14.3484   13.1465   33.0780  C     
19   C        13.8632   12.7744   34.3544  C     
20   C        14.7565   12.5005   35.4094  C     
21   C        16.1375   12.5561   35.1284  C     
22   C        16.6065   12.9521   33.8636  C     
23   C        14.3054   12.1312   36.6760  C     
24   N        13.5555   12.9599   37.4000  N     
25   O        14.6867   11.0634   37.1407  O     
26   C        13.0402   12.7813   38.7403  C     
27   C        12.1453   11.5970   38.8098  C     
28   C        14.1724   12.7687   39.8304  C     
29   C        13.7994   12.1854   41.2374  C     
30   O        11.0925   11.5928   39.6612  O     
31   O        12.4772   10.4329   38.1997  O     
32   C        14.9196   11.4155   41.8332  C     
33   O        16.2055   11.7795   41.6207  O     
34   O        14.6864   10.2029   42.3892  O     
35   C        18.5903   15.6475   33.2179  C     
36   H        12.6691   19.4423   29.0078  H     
37   H        13.6013   17.4746   27.9312  H     
38   H        14.6767   15.3361   28.1555  H     
39   H        14.6590   15.7654   32.3525  H     
40   H        11.7624   21.3809   30.0095  H     
41   H        11.7480   21.5183   31.6833  H     
42   H        14.5356   13.2622   30.3891  H     
43   H        15.9206   13.7311   29.5059  H     
44   H        18.2294   13.2165   31.3267  H     
45   H        17.8052   14.6549   30.4343  H     
46   H        13.6360   13.3590   32.3836  H     
47   H        12.8532   12.7138   34.5051  H     
48   H        16.8183   12.3304   35.8571  H     
49   H        17.6139   12.9999   33.7608  H     
50   H        13.3290   13.8113   36.9827  H     
51   H        12.4310   13.6681   38.9519  H     
52   H        15.0247   12.2114   39.4315  H     
53   H        14.5195   13.8004   39.9716  H     
54   H        13.5230   12.9975   41.9235  H     
55   H        12.9312   11.5205   41.1678  H     
56   H        18.9301   16.1725   33.8815  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 1
     6    4    5 1
     7    4   11 2
     8    5    6 2
     9    5   10 1
    10    6    7 1
    11    7    8 2
    12    8    9 1
    13    9   10 2
    14    9   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 1
    18   15   18 2
    19   15   22 1
    20   16   17 1
    21   17   35 3
    22   18   19 1
    23   19   20 2
    24   20   21 1
    25   20   23 1
    26   21   22 2
    27   23   24 am
    28   23   25 2
    29   24   26 1
    30   26   27 1
    31   26   28 1
    32   27   30 2
    33   27   31 1
    34   28   29 1
    35   29   32 1
    36   32   33 1
    37   32   34 2
    38    3   36 1
    39    7   37 1
    40    8   38 1
    41   10   39 1
    42   12   40 1
    43   12   41 1
    44   13   42 1
    45   13   43 1
    46   16   44 1
    47   16   45 1
    48   18   46 1
    49   19   47 1
    50   21   48 1
    51   22   49 1
    52   24   50 1
    53   26   51 1
    54   28   52 1
    55   28   53 1
    56   29   54 1
    57   29   55 1
    58   35   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7907
  Crash		| -1.3418
  Polar		| 3.6316
  FragIndex	| 1
  FragRMSD	| 0.757