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


@<TRIPOS>ATOM
1    C        14.6346   17.6761   32.9301  C     
2    N        13.7600   18.6972   33.0722  N     
3    N        13.0995   18.5581   30.8146  N     
4    C        12.9929   19.1461   32.0412  C     
5    N        15.3500   17.2844   34.0008  N     
6    N        12.0950   20.1166   32.2783  N     
7    C        13.9589   17.5253   30.6052  C     
8    C        14.7535   17.0429   31.6798  C     
9    C        14.8354   15.8035   29.2111  C     
10   C        15.5737   15.2784   30.2932  C     
11   N        15.5268   15.9617   31.4734  N     
12   N        14.0516   16.9016   29.4044  N     
13   C        16.3221   13.9945   30.1895  C     
14   N        16.9058   13.5184   31.4502  N     
15   C        18.3452   13.3258   31.4747  C     
16   C        16.1628   13.3462   32.6203  C     
17   C        13.9694   13.3861   33.7918  C     
18   C        14.7346   13.4216   32.6221  C     
19   C        16.7504   13.1451   33.9042  C     
20   C        15.9876   13.1251   35.0847  C     
21   C        14.5800   13.2878   35.0639  C     
22   C        13.8178   13.3412   36.2333  C     
23   O        12.5872   13.2412   36.1558  O     
24   N        14.3587   13.5772   37.4254  N     
25   C        13.7086   13.4390   38.6959  C     
26   C        13.3770   11.9446   39.0199  C     
27   C        14.4956   10.9185   38.6826  C     
28   C        13.9746    9.5702   38.3862  C     
29   O        14.4465    8.4907   39.0482  O     
30   O        13.2392    9.3697   37.2681  O     
31   C        14.5391   14.0678   39.7604  C     
32   O        14.0715   15.1245   40.4661  O     
33   O        15.8084   13.6716   40.0138  O     
34   H        15.9758   16.5531   33.9367  H     
35   H        15.2144   17.7247   34.8513  H     
36   H        11.4937   20.4116   31.5739  H     
37   H        12.0094   20.4549   33.1854  H     
38   H        14.8335   15.3391   28.2974  H     
39   H        15.6583   13.2189   29.7973  H     
40   H        17.0736   14.1496   29.4165  H     
41   H        18.8370   13.4330   30.5105  H     
42   H        18.5663   12.3152   31.8270  H     
43   H        18.8074   14.0641   32.1397  H     
44   H        12.9577   13.4660   33.6929  H     
45   H        14.2184   13.5322   31.7425  H     
46   H        17.7553   13.0339   34.0170  H     
47   H        16.4798   12.9830   35.9716  H     
48   H        15.3245   13.7362   37.4384  H     
49   H        12.7732   13.9853   38.6683  H     
50   H        13.1243   11.8508   40.0891  H     
51   H        12.4713   11.6835   38.4605  H     
52   H        15.0533   11.2396   37.8022  H     
53   H        15.1940   10.8701   39.5265  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	| 7.9193
  Crash		| -1.3004
  Polar		| 4.9045
  FragIndex	| 1
  FragRMSD	| 0.637

@<TRIPOS>MOLECULE
BindingDB_18245
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.8062   17.9663   30.1308  C     
2    N        18.7273   18.8019   30.6752  N     
3    N        19.5473   17.1407   32.1333  N     
4    C        19.5825   18.4156   31.6641  C     
5    N        16.9741   18.4369   29.1937  N     
6    N        20.4463   19.3096   32.1667  N     
7    C        17.7630   16.6364   30.5969  C     
8    C        18.6555   16.2650   31.6017  C     
9    C        17.0056   15.5098   30.2701  C     
10   N        18.4682   14.9716   31.8864  N     
11   C        17.4847   14.4936   31.1022  C     
12   C        15.9391   15.4351   29.2521  C     
13   S        16.9471   12.8525   31.1901  S     
14   C        16.0760   13.1126   32.6704  C     
15   C        16.7375   12.9968   33.9199  C     
16   C        14.6891   13.3454   32.6404  C     
17   C        13.9539   13.3582   33.8338  C     
18   C        14.5808   13.1735   35.0916  C     
19   C        15.9859   12.9892   35.1055  C     
20   C        13.8546   13.1556   36.2764  C     
21   O        12.6873   12.7611   36.2642  O     
22   N        14.3772   13.5419   37.4326  N     
23   C        13.7671   13.4820   38.7462  C     
24   C        14.6147   14.2033   39.7042  C     
25   O        15.9502   13.9501   39.8470  O     
26   O        14.0691   15.1724   40.4794  O     
27   C        13.4615   12.0237   39.2077  C     
28   C        14.5132   10.9205   38.8124  C     
29   C        13.9246    9.6071   38.4850  C     
30   O        14.3419    8.4805   39.1052  O     
31   O        13.1105    9.4965   37.3877  O     
32   H        16.2771   17.8720   28.8390  H     
33   H        17.0657   19.3501   28.8899  H     
34   H        20.9734   19.0858   32.9414  H     
35   H        20.4830   20.2012   31.7917  H     
36   H        18.9587   14.4610   32.5498  H     
37   H        15.1303   16.1227   29.5044  H     
38   H        15.5229   14.4300   29.1742  H     
39   H        16.3508   15.7117   28.2802  H     
40   H        17.7473   12.8557   33.9687  H     
41   H        14.2069   13.4852   31.7429  H     
42   H        12.9414   13.4984   33.7661  H     
43   H        16.4927   12.8262   35.9718  H     
44   H        15.2921   13.9145   37.4061  H     
45   H        12.8206   13.9932   38.6896  H     
46   H        13.3619   12.0243   40.3207  H     
47   H        12.4569   11.7501   38.8336  H     
48   H        15.0574   11.2265   37.9296  H     
49   H        15.2239   10.8071   39.6392  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    1    7 1
     4    2    4 1
     5    3    4 2
     6    3    8 1
     7    4    6 1
     8    7    8 2
     9    7    9 1
    10    8   10 1
    11    9   11 2
    12    9   12 1
    13   10   11 1
    14   11   13 1
    15   13   14 1
    16   14   15 1
    17   14   16 2
    18   15   19 2
    19   16   17 1
    20   17   18 2
    21   18   19 1
    22   18   20 1
    23   20   21 2
    24   20   22 am
    25   22   23 1
    26   23   24 1
    27   23   27 1
    28   24   25 2
    29   24   26 1
    30   27   28 1
    31   28   29 1
    32   29   30 2
    33   29   31 1
    34    5   32 1
    35    5   33 1
    36    6   34 1
    37    6   35 1
    38   10   36 1
    39   12   37 1
    40   12   38 1
    41   12   39 1
    42   15   40 1
    43   16   41 1
    44   17   42 1
    45   19   43 1
    46   22   44 1
    47   23   45 1
    48   27   46 1
    49   27   47 1
    50   28   48 1
    51   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1068
  Crash		| -2.1150
  Polar		| 5.4577
  FragIndex	| 1
  FragRMSD	| 0.141

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


@<TRIPOS>ATOM
1    C        18.4075   16.3750   32.8428  C     
2    C        18.5162   18.7138   32.6050  C     
3    N        17.7061   18.6823   31.5091  N     
4    N        18.8457   17.5624   33.2515  N     
5    O        18.7825   15.3867   33.4594  O     
6    N        19.0153   19.8784   33.0495  N     
7    C        17.5731   16.2774   31.7268  C     
8    C        17.2488   17.4740   31.0805  C     
9    C        16.4414   17.1684   30.0037  C     
10   C        16.2739   15.7813   29.9972  C     
11   C        15.4306   15.1368   28.9661  C     
12   N        16.9698   15.2544   31.0499  N     
13   C        17.0427   13.8634   31.4350  C     
14   C        16.2264   13.5943   32.6492  C     
15   C        14.0497   13.5030   33.7731  C     
16   C        14.8208   13.6959   32.6156  C     
17   C        16.8412   13.2547   33.8789  C     
18   C        16.0747   13.0789   35.0389  C     
19   C        14.6595   13.2230   35.0214  C     
20   C        13.9111   13.0768   36.1788  C     
21   O        12.9261   12.3295   36.1696  O     
22   N        14.2851   13.6453   37.3234  N     
23   C        13.6897   13.4726   38.6224  C     
24   C        13.3831   11.9764   38.9480  C     
25   C        14.5152   10.9690   38.5759  C     
26   C        13.9985    9.6197   38.2678  C     
27   O        14.4972    8.5253   38.8895  O     
28   O        13.1831    9.4335   37.2074  O     
29   C        14.5600   14.1102   39.6342  C     
30   O        15.8707   13.7972   39.7197  O     
31   O        14.0910   15.0956   40.4329  O     
32   H        19.4297   17.6171   34.0252  H     
33   H        19.6018   19.8715   33.8264  H     
34   H        18.7983   20.7058   32.5953  H     
35   H        16.0470   17.8450   29.3474  H     
36   H        14.4141   15.5293   29.0383  H     
37   H        15.3862   14.0544   29.0702  H     
38   H        15.8257   15.3737   27.9780  H     
39   H        16.6882   13.2001   30.6488  H     
40   H        18.0963   13.5940   31.5806  H     
41   H        13.0371   13.6118   33.7036  H     
42   H        14.3486   13.9182   31.7358  H     
43   H        17.8560   13.1393   33.9402  H     
44   H        16.5607   12.8372   35.9086  H     
45   H        15.0461   14.2447   37.2822  H     
46   H        12.7329   14.0033   38.6339  H     
47   H        13.1546   11.8724   40.0154  H     
48   H        12.4723   11.6960   38.4051  H     
49   H        15.0548   11.3173   37.6919  H     
50   H        15.2282   10.8985   39.4078  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	| 7.5023
  Crash		| -0.8118
  Polar		| 4.3182
  FragIndex	| 1
  FragRMSD	| 0.186