@<TRIPOS>MOLECULE
BindingDB_17969
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.6302  108.2151  131.2826  C     
2    C        27.4373  106.1232  130.1822  C     
3    C        26.3517  106.6071  129.4047  C     
4    C        25.9170  107.9419  129.6356  C     
5    N        26.5880  108.6901  130.5616  N     
6    N        28.0408  106.9405  131.0849  N     
7    N        28.2178  109.0217  132.1827  N     
8    N        27.9153  104.8692  130.0933  N     
9    C        24.7599  108.6017  128.9633  C     
10   C        23.5399  108.7533  129.9017  C     
11   C        25.6098  105.7285  128.5811  C     
12   C        24.4719  105.1159  129.1327  C     
13   C        25.8901  105.5462  127.2067  C     
14   C        24.9968  104.8074  126.4101  C     
15   C        23.4975  104.4566  128.3507  C     
16   C        23.8138  104.2822  126.9694  C     
17   C        22.0659  102.6862  126.7704  C     
18   C        21.5751  103.1081  128.0874  C     
19   O        22.9157  103.6602  126.1410  O     
20   N        22.2772  103.9680  128.8582  N     
21   C        21.8160  104.3053  130.2199  C     
22   C        21.1556  105.7156  130.3799  C     
23   C        21.2923  106.3458  131.7893  C     
24   O        20.0276  106.8731  132.2462  O     
25   C        20.1035  107.4837  133.5457  C     
26   O        20.5804  102.5132  128.4910  O     
27   H        28.9755  108.7101  132.7025  H     
28   H        27.8754  109.9231  132.3133  H     
29   H        28.6649  104.5957  130.6463  H     
30   H        27.5253  104.2348  129.4714  H     
31   H        25.0642  109.6008  128.6347  H     
32   H        24.4304  108.0466  128.0842  H     
33   H        23.2978  107.7960  130.3800  H     
34   H        22.6661  109.0848  129.3309  H     
35   H        23.7403  109.4950  130.6851  H     
36   H        24.3121  105.2142  130.1258  H     
37   H        26.7169  105.9746  126.7884  H     
38   H        25.1981  104.6885  125.4107  H     
39   H        22.6128  101.7429  126.8776  H     
40   H        21.2298  102.5193  126.0782  H     
41   H        21.0787  103.5846  130.5980  H     
42   H        22.6669  104.2335  130.8944  H     
43   H        21.6269  106.4391  129.7248  H     
44   H        20.0958  105.6475  130.1048  H     
45   H        21.6797  105.5955  132.4920  H     
46   H        22.0235  107.1640  131.7324  H     
47   H        20.4207  106.7636  134.2976  H     
48   H        19.1023  107.8209  133.8045  H     
49   H        20.7720  108.3499  133.5486  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   18   20 1
    23   18   26 2
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   17   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
    47   23   45 1
    48   23   46 1
    49   25   47 1
    50   25   48 1
    51   25   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.3202
  Crash		| -1.0654
  Polar		| 4.8317
  FragIndex	| 1
  FragRMSD	| 0.273

@<TRIPOS>MOLECULE
BindingDB_17970
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.5161  108.1770  131.4717  C     
2    C        27.3225  106.1029  130.3467  C     
3    C        26.2884  106.6206  129.5242  C     
4    C        25.9278  107.9834  129.7069  C     
5    N        26.5500  108.6978  130.6818  N     
6    N        27.8935  106.8884  131.2908  N     
7    N        28.0320  108.9185  132.4636  N     
8    N        27.7721  104.8344  130.2593  N     
9    C        24.8430  108.6930  128.9743  C     
10   C        23.5558  108.8149  129.8245  C     
11   C        25.5469  105.7612  128.6800  C     
12   C        24.3552  105.1734  129.1598  C     
13   C        25.9552  105.5121  127.3594  C     
14   C        25.1871  104.6703  126.5384  C     
15   C        23.5433  104.3339  128.3526  C     
16   C        23.9974  104.0892  127.0224  C     
17   C        21.9332  103.1098  126.3812  C     
18   C        21.6206  102.8678  127.8859  C     
19   O        23.3543  103.2143  126.1817  O     
20   N        22.3574  103.7562  128.7712  N     
21   C        21.8314  103.9086  130.1188  C     
22   C        21.2624  105.3334  130.3805  C     
23   C        21.2485  105.7277  131.8783  C     
24   O        20.6010  107.0126  132.0370  O     
25   C        20.3696  107.3934  133.4030  C     
26   C        21.3895  101.9720  125.4794  C     
27   H        28.6240  108.5194  133.1215  H     
28   H        27.7084  109.8275  132.5817  H     
29   H        28.4806  104.5270  130.8428  H     
30   H        27.4048  104.2300  129.5971  H     
31   H        25.1936  109.6965  128.7099  H     
32   H        24.5964  108.1921  128.0334  H     
33   H        23.1939  107.8265  130.1139  H     
34   H        22.7795  109.3190  129.2445  H     
35   H        23.7401  109.3917  130.7343  H     
36   H        24.0926  105.3576  130.1267  H     
37   H        26.8160  105.9301  126.9925  H     
38   H        25.5003  104.4719  125.5824  H     
39   H        21.4619  104.0536  126.0713  H     
40   H        20.5437  103.0094  128.0279  H     
41   H        21.8742  101.8357  128.1557  H     
42   H        21.0239  103.1953  130.3309  H     
43   H        22.6204  103.6684  130.8335  H     
44   H        21.8591  106.0722  129.8468  H     
45   H        20.2455  105.3890  129.9763  H     
46   H        20.6984  104.9581  132.4351  H     
47   H        22.2782  105.7797  132.2664  H     
48   H        19.6637  106.7239  133.8945  H     
49   H        19.9459  108.3950  133.4004  H     
50   H        21.3098  107.4252  133.9726  H     
51   H        21.8773  101.0198  125.7151  H     
52   H        21.5839  102.2127  124.4291  H     
53   H        20.3068  101.8630  125.6216  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.8748
  Crash		| -0.8026
  Polar		| 4.6078
  FragIndex	| 1
  FragRMSD	| 0.680

@<TRIPOS>MOLECULE
BindingDB_17971
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7073  108.2707  131.1079  C     
2    C        27.4095  106.1288  130.1307  C     
3    C        26.2823  106.5908  129.4006  C     
4    C        25.9122  107.9545  129.5739  C     
5    N        26.6437  108.7380  130.4115  N     
6    N        28.0812  106.9775  130.9528  N     
7    N        28.3557  109.0807  131.9573  N     
8    N        27.8675  104.8655  130.0585  N     
9    C        24.7589  108.6190  128.8954  C     
10   C        23.4999  108.6412  129.8014  C     
11   C        25.4858  105.6960  128.6391  C     
12   C        24.2736  105.2164  129.1803  C     
13   C        25.8460  105.3402  127.3276  C     
14   C        24.9933  104.5250  126.5705  C     
15   C        23.3931  104.3806  128.4420  C     
16   C        23.7822  104.0529  127.1112  C     
17   C        22.1424  102.3545  126.9397  C     
18   C        21.3722  103.0165  128.1144  C     
19   O        22.9679  103.3277  126.2808  O     
20   N        22.2165  103.8607  128.9489  N     
21   C        21.7171  104.1808  130.2828  C     
22   C        21.1216  105.6172  130.3908  C     
23   C        21.2733  106.2674  131.8068  C     
24   O        20.0384  106.9030  132.2091  O     
25   C        20.1328  107.6285  133.4545  C     
26   C        21.1863  101.7350  125.8936  C     
27   H        29.1009  108.7451  132.4826  H     
28   H        28.0482  109.9913  132.0845  H     
29   H        28.6419  104.5970  130.5859  H     
30   H        27.4385  104.2156  129.4795  H     
31   H        25.0373  109.6550  128.6506  H     
32   H        24.4946  108.1320  127.9553  H     
33   H        23.1761  107.6284  130.0348  H     
34   H        22.6812  109.1607  129.2773  H     
35   H        23.7196  109.1759  130.7338  H     
36   H        24.0268  105.5105  130.1277  H     
37   H        26.7115  105.6847  126.9117  H     
38   H        25.2551  104.2725  125.6103  H     
39   H        22.7846  101.5561  127.3349  H     
40   H        20.5680  103.6400  127.7188  H     
41   H        20.9218  102.2069  128.7024  H     
42   H        20.9288  103.4896  130.6074  H     
43   H        22.5221  104.0359  131.0071  H     
44   H        21.5930  106.2758  129.6477  H     
45   H        20.0534  105.5573  130.1276  H     
46   H        21.5649  105.4881  132.5311  H     
47   H        22.0923  107.0007  131.7660  H     
48   H        20.2784  106.9193  134.2796  H     
49   H        19.2039  108.1693  133.6052  H     
50   H        20.9541  108.3601  133.4414  H     
51   H        20.5129  101.0150  126.3712  H     
52   H        21.7539  101.2195  125.1162  H     
53   H        20.5819  102.5169  125.4233  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.2521
  Crash		| -1.1067
  Polar		| 4.6665
  FragIndex	| 1
  FragRMSD	| 0.511

@<TRIPOS>MOLECULE
BindingDB_17972
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7161  108.3371  131.1397  C     
2    C        27.4388  106.2345  130.0885  C     
3    C        26.3227  106.7197  129.3598  C     
4    C        25.9428  108.0796  129.5744  C     
5    N        26.6598  108.8291  130.4546  N     
6    N        28.1034  107.0524  130.9437  N     
7    N        28.3648  109.1180  132.0176  N     
8    N        27.8908  104.9686  129.9860  N     
9    C        24.8114  108.7632  128.9000  C     
10   C        23.5281  108.7555  129.7634  C     
11   C        25.5338  105.8376  128.5775  C     
12   C        24.3058  105.3702  129.0953  C     
13   C        25.9613  105.4164  127.3061  C     
14   C        25.1689  104.5229  126.5663  C     
15   C        23.4959  104.4475  128.3750  C     
16   C        23.9490  104.0462  127.0828  C     
17   C        21.8438  103.0748  126.5548  C     
18   C        21.5402  102.9798  128.0728  C     
19   O        23.2676  103.1134  126.3416  O     
20   N        22.3137  103.9204  128.8668  N     
21   C        21.8338  104.1992  130.2176  C     
22   C        21.1486  105.5966  130.3372  C     
23   C        21.3299  106.2615  131.7258  C     
24   O        20.0846  106.8414  132.1595  O     
25   C        20.1666  107.5098  133.4382  C     
26   C        21.2412  101.8961  125.7571  C     
27   H        29.1050  108.7726  132.5346  H     
28   H        28.0570  110.0292  132.1524  H     
29   H        28.6580  104.6821  130.5126  H     
30   H        27.4540  104.3313  129.4008  H     
31   H        25.0957  109.7981  128.6834  H     
32   H        24.5699  108.2961  127.9412  H     
33   H        23.2091  107.7256  129.9590  H     
34   H        22.7299  109.2710  129.2293  H     
35   H        23.6974  109.2609  130.7192  H     
36   H        24.0134  105.7057  130.0179  H     
37   H        26.8492  105.7504  126.9179  H     
38   H        25.4895  104.2093  125.6478  H     
39   H        21.4041  104.0030  126.1741  H     
40   H        20.4645  103.1577  128.2113  H     
41   H        21.7610  101.9673  128.4373  H     
42   H        21.1049  103.4420  130.5390  H     
43   H        22.6591  104.1001  130.9306  H     
44   H        21.5212  106.2836  129.5635  H     
45   H        20.0798  105.4652  130.1540  H     
46   H        21.6696  105.4867  132.4384  H     
47   H        22.1014  107.0376  131.6393  H     
48   H        20.3876  106.7875  134.2261  H     
49   H        19.2071  107.9690  133.6574  H     
50   H        20.9323  108.2892  133.4315  H     
51   H        21.7296  100.9624  126.0293  H     
52   H        21.3780  102.0587  124.6916  H     
53   H        20.1732  101.8093  125.9596  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   20   21 1
    25   21   22 1
    26   22   23 1
    27   23   24 1
    28   24   25 1
    29    7   27 1
    30    7   28 1
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34    9   32 1
    35   10   33 1
    36   10   34 1
    37   10   35 1
    38   12   36 1
    39   13   37 1
    40   14   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   23   46 1
    49   23   47 1
    50   25   48 1
    51   25   49 1
    52   25   50 1
    53   26   51 1
    54   26   52 1
    55   26   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.6320
  Crash		| -0.9805
  Polar		| 4.4913
  FragIndex	| 1
  FragRMSD	| 0.569

@<TRIPOS>MOLECULE
BindingDB_17973
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7673  108.3435  131.0190  C     
2    C        27.4608  106.1786  130.0986  C     
3    C        26.3051  106.6158  129.4058  C     
4    C        25.9032  107.9758  129.5784  C     
5    N        26.6664  108.7776  130.3657  N     
6    N        28.1527  107.0489  130.8767  N     
7    N        28.4475  109.1979  131.8009  N     
8    N        27.9412  104.9229  130.0243  N     
9    C        24.7280  108.6240  128.9347  C     
10   C        23.4999  108.7466  129.8801  C     
11   C        25.5439  105.7144  128.6300  C     
12   C        24.3742  105.1346  129.1731  C     
13   C        25.9324  105.4019  127.3128  C     
14   C        25.1306  104.5551  126.5276  C     
15   C        23.4908  104.3663  128.3665  C     
16   C        23.9124  104.0608  127.0375  C     
17   C        21.7698  103.1813  126.5181  C     
18   C        21.4736  103.1904  127.9545  C     
19   O        23.1907  103.1784  126.2659  O     
20   N        22.2459  103.8868  128.8119  N     
21   C        21.8079  104.1330  130.1888  C     
22   C        21.1537  105.5387  130.3976  C     
23   C        21.2608  105.9941  131.8904  C     
24   O        20.0680  106.7062  132.3037  O     
25   C        20.1821  107.4503  133.5387  C     
26   C        21.1903  101.9888  125.7159  C     
27   O        20.4098  102.6834  128.2928  O     
28   H        29.2357  108.9098  132.2859  H     
29   H        28.1258  110.1090  131.8932  H     
30   H        28.7358  104.6840  130.5235  H     
31   H        27.5111  104.2625  129.4644  H     
32   H        25.0237  109.6321  128.6149  H     
33   H        24.4006  108.0786  128.0484  H     
34   H        23.3087  107.7996  130.3958  H     
35   H        22.6054  109.0060  129.3008  H     
36   H        23.6684  109.5319  130.6273  H     
37   H        24.0771  105.3650  130.1589  H     
38   H        26.8062  105.7800  126.9114  H     
39   H        25.4305  104.3092  125.5723  H     
40   H        21.3546  104.0995  126.0880  H     
41   H        21.1188  103.3844  130.5851  H     
42   H        22.7033  104.0415  130.8109  H     
43   H        21.7004  106.2791  129.7278  H     
44   H        20.1001  105.4994  130.1056  H     
45   H        21.4157  105.1133  132.5342  H     
46   H        22.1312  106.6577  132.0085  H     
47   H        20.4875  106.7993  134.3619  H     
48   H        19.2029  107.8471  133.7810  H     
49   H        20.8961  108.2712  133.4439  H     
50   H        21.5955  101.0447  126.0859  H     
51   H        21.4335  102.0788  124.6495  H     
52   H        20.1044  101.9623  125.8069  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   18   27 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30    7   28 1
    31    7   29 1
    32    8   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   10   35 1
    38   10   36 1
    39   12   37 1
    40   13   38 1
    41   14   39 1
    42   17   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
    47   23   45 1
    48   23   46 1
    49   25   47 1
    50   25   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   26   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.6311
  Crash		| -1.1367
  Polar		| 4.6016
  FragIndex	| 1
  FragRMSD	| 0.337

@<TRIPOS>MOLECULE
BindingDB_17974
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7827  108.2808  130.9723  C     
2    C        27.4360  106.1004  130.1065  C     
3    C        26.2532  106.5287  129.4515  C     
4    C        25.9013  107.9054  129.5721  C     
5    N        26.6812  108.7287  130.3294  N     
6    N        28.1449  106.9767  130.8641  N     
7    N        28.4984  109.1318  131.7267  N     
8    N        27.9036  104.8439  130.0404  N     
9    C        24.7521  108.5614  128.8832  C     
10   C        24.0676  109.6881  129.7034  C     
11   C        25.4638  105.6411  128.6778  C     
12   C        24.3148  105.0412  129.2375  C     
13   C        25.7490  105.4525  127.3098  C     
14   C        24.8837  104.6816  126.5113  C     
15   C        23.4013  104.2877  128.4487  C     
16   C        23.7283  104.1100  127.0771  C     
17   C        22.1619  102.3452  126.9008  C     
18   C        21.5529  102.8273  128.1481  C     
19   O        22.8757  103.4176  126.2572  O     
20   N        22.1908  103.7401  128.9189  N     
21   C        21.6420  104.1520  130.2200  C     
22   C        21.1610  105.6387  130.2694  C     
23   C        21.3499  106.3686  131.6501  C     
24   O        20.0942  106.9139  132.1438  O     
25   C        20.2054  107.5842  133.4224  C     
26   C        21.1914  101.7338  125.8505  C     
27   O        20.5062  102.2974  128.5065  O     
28   H        29.2836  108.8213  132.2031  H     
29   H        28.2342  110.0629  131.7902  H     
30   H        28.7195  104.6075  130.5015  H     
31   H        27.4510  104.1777  129.5151  H     
32   H        25.1300  109.0010  127.9491  H     
33   H        23.9652  107.8449  128.6160  H     
34   H        23.7993  109.3326  130.7034  H     
35   H        23.1621  110.0195  129.1877  H     
36   H        24.7478  110.5473  129.7938  H     
37   H        24.1295  105.2070  130.2216  H     
38   H        26.5610  105.9072  126.8754  H     
39   H        25.0809  104.5727  125.5119  H     
40   H        22.8810  101.5688  127.1554  H     
41   H        20.7982  103.5475  130.5467  H     
42   H        22.4048  103.9594  130.9722  H     
43   H        21.6948  106.2237  129.5084  H     
44   H        20.0995  105.6819  129.9864  H     
45   H        21.8147  105.6972  132.3894  H     
46   H        22.0514  107.2036  131.5139  H     
47   H        20.3466  106.8448  134.2281  H     
48   H        19.2672  108.1168  133.6025  H     
49   H        21.0330  108.3135  133.4423  H     
50   H        20.7073  100.8358  126.2460  H     
51   H        21.7396  101.4478  124.9491  H     
52   H        20.4215  102.4525  125.5697  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   18   27 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30    7   28 1
    31    7   29 1
    32    8   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   10   35 1
    38   10   36 1
    39   12   37 1
    40   13   38 1
    41   14   39 1
    42   17   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
    47   23   45 1
    48   23   46 1
    49   25   47 1
    50   25   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   26   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.2244
  Crash		| -1.0350
  Polar		| 4.5200
  FragIndex	| 1
  FragRMSD	| 0.277

@<TRIPOS>MOLECULE
BindingDB_17975
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.5318  108.1839  131.4488  C     
2    C        27.3904  106.1300  130.2966  C     
3    C        26.3551  106.6399  129.4658  C     
4    C        25.9446  107.9854  129.6830  C     
5    N        26.5491  108.7043  130.6703  N     
6    N        27.9397  106.9100  131.2563  N     
7    N        28.0232  108.9060  132.4647  N     
8    N        27.8244  104.8568  130.2165  N     
9    C        24.8332  108.6644  128.9588  C     
10   C        23.5369  108.7453  129.8064  C     
11   C        25.6277  105.7654  128.6238  C     
12   C        24.4280  105.2037  129.1089  C     
13   C        26.0738  105.4411  127.3268  C     
14   C        25.3187  104.5602  126.5303  C     
15   C        23.6572  104.2959  128.3346  C     
16   C        24.1293  103.9981  127.0255  C     
17   C        21.9843  103.2223  126.3898  C     
18   C        21.6050  103.2128  127.8116  C     
19   O        23.4179  103.1417  126.2241  O     
20   N        22.4329  103.7435  128.7417  N     
21   C        21.9986  103.8334  130.1379  C     
22   C        21.3562  105.2218  130.4331  C     
23   C        21.4112  105.6123  131.9288  C     
24   O        20.8363  106.9293  132.0850  O     
25   C        20.5866  107.3046  133.4594  C     
26   C        21.3769  102.0713  125.5427  C     
27   O        20.4642  102.8566  128.0957  O     
28   H        28.6010  108.4897  133.1244  H     
29   H        27.7026  109.8069  132.6237  H     
30   H        28.5174  104.5389  130.8237  H     
31   H        27.4347  104.2457  129.5653  H     
32   H        25.1644  109.6844  128.7061  H     
33   H        24.6045  108.1557  128.0071  H     
34   H        23.1391  107.7433  129.9747  H     
35   H        22.7876  109.3293  129.2574  H     
36   H        23.7277  109.2269  130.7766  H     
37   H        24.1063  105.4935  130.0372  H     
38   H        26.9330  105.8624  126.9502  H     
39   H        25.6296  104.3387  125.5844  H     
40   H        21.6385  104.1726  125.9635  H     
41   H        21.2839  103.0383  130.3931  H     
42   H        22.8466  103.6542  130.8100  H     
43   H        21.8828  106.0007  129.8665  H     
44   H        20.3141  105.2203  130.0946  H     
45   H        20.8700  104.8620  132.5163  H     
46   H        22.4582  105.6128  132.2551  H     
47   H        19.7841  106.6916  133.8970  H     
48   H        20.2564  108.3510  133.4651  H     
49   H        21.4865  107.2290  134.0792  H     
50   H        21.7198  101.1052  125.9271  H     
51   H        21.6924  102.1651  124.5005  H     
52   H        20.2872  102.1038  125.5735  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   26 1
    23   18   20 1
    24   18   27 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30    7   28 1
    31    7   29 1
    32    8   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   10   35 1
    38   10   36 1
    39   12   37 1
    40   13   38 1
    41   14   39 1
    42   17   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
    47   23   45 1
    48   23   46 1
    49   25   47 1
    50   25   48 1
    51   25   49 1
    52   26   50 1
    53   26   51 1
    54   26   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.6723
  Crash		| -1.0117
  Polar		| 4.6595
  FragIndex	| 1
  FragRMSD	| 0.530

@<TRIPOS>MOLECULE
BindingDB_17976
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8488  108.3580  130.9734  C     
2    C        27.3497  106.1889  130.1440  C     
3    C        26.2153  106.6900  129.4436  C     
4    C        25.9536  108.0888  129.5522  C     
5    N        26.7805  108.8557  130.3112  N     
6    N        28.1199  107.0333  130.8816  N     
7    N        28.6074  109.1959  131.6966  N     
8    N        27.7334  104.8965  130.1243  N     
9    C        24.8244  108.8064  128.9008  C     
10   C        23.5189  108.7363  129.7344  C     
11   C        25.3704  105.8183  128.6931  C     
12   C        24.2206  105.2512  129.2904  C     
13   C        25.6710  105.4900  127.3535  C     
14   C        24.8455  104.6033  126.6409  C     
15   C        23.3587  104.3583  128.5893  C     
16   C        23.7176  104.0353  127.2575  C     
17   C        22.2240  102.1681  127.2413  C     
18   C        21.6521  102.6993  128.4919  C     
19   O        22.9195  103.2048  126.5172  O     
20   N        22.1998  103.7599  129.1261  N     
21   C        21.6228  104.2492  130.3858  C     
22   C        21.1140  105.7272  130.3417  C     
23   C        21.3118  106.5234  131.6671  C     
24   O        20.0529  106.9782  132.2218  O     
25   C        20.1568  107.5141  133.5576  C     
26   O        20.7516  102.0426  129.0037  O     
27   C        21.2111  101.5558  126.2225  C     
28   C        20.4125  100.2859  126.6481  C     
29   C        21.2001   98.9571  126.6462  C     
30   H        29.3717  108.8708  132.1970  H     
31   H        28.3749  110.1364  131.7233  H     
32   H        28.5118  104.6153  130.6365  H     
33   H        27.2594  104.2426  129.5879  H     
34   H        25.0835  109.8685  128.7742  H     
35   H        24.6481  108.4023  127.9000  H     
36   H        23.1716  107.7039  129.8610  H     
37   H        22.7358  109.2913  129.2114  H     
38   H        23.6613  109.1699  130.7279  H     
39   H        24.0204  105.4985  130.2617  H     
40   H        26.4856  105.9056  126.8892  H     
41   H        25.0668  104.3836  125.6702  H     
42   H        22.9606  101.3989  127.4984  H     
43   H        20.7746  103.6539  130.7356  H     
44   H        22.3715  104.1161  131.1684  H     
45   H        21.6074  106.2706  129.5324  H     
46   H        20.0492  105.7081  130.0897  H     
47   H        21.8225  105.8901  132.4024  H     
48   H        21.9563  107.3930  131.4380  H     
49   H        20.5177  106.7574  134.2628  H     
50   H        19.1647  107.8297  133.8751  H     
51   H        20.8215  108.3818  133.5902  H     
52   H        20.4877  102.3377  125.9629  H     
53   H        21.7454  101.3037  125.2940  H     
54   H        19.9887  100.4246  127.6457  H     
55   H        19.5720  100.1750  125.9648  H     
56   H        21.5517   98.7127  125.6383  H     
57   H        20.5418   98.1508  126.9832  H     
58   H        22.0555   99.0065  127.3235  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   27 1
    23   18   20 1
    24   18   26 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   27   28 1
    31   28   29 1
    32    7   30 1
    33    7   31 1
    34    8   32 1
    35    8   33 1
    36    9   34 1
    37    9   35 1
    38   10   36 1
    39   10   37 1
    40   10   38 1
    41   12   39 1
    42   13   40 1
    43   14   41 1
    44   17   42 1
    45   21   43 1
    46   21   44 1
    47   22   45 1
    48   22   46 1
    49   23   47 1
    50   23   48 1
    51   25   49 1
    52   25   50 1
    53   25   51 1
    54   27   52 1
    55   27   53 1
    56   28   54 1
    57   28   55 1
    58   29   56 1
    59   29   57 1
    60   29   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.2155
  Crash		| -1.5489
  Polar		| 4.3321
  FragIndex	| 1
  FragRMSD	| 0.508

@<TRIPOS>MOLECULE
BindingDB_17977
 59 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7946  108.3493  130.9310  C     
2    C        27.4817  106.1954  129.9973  C     
3    C        26.3437  106.6495  129.2837  C     
4    C        25.9559  108.0076  129.4635  C     
5    N        26.7109  108.8047  130.2643  N     
6    N        28.1654  107.0529  130.7889  N     
7    N        28.4868  109.2084  131.7000  N     
8    N        27.9626  104.9419  129.9123  N     
9    C        24.7865  108.6607  128.8145  C     
10   C        24.0893  109.7314  129.6904  C     
11   C        25.5160  105.7139  128.6099  C     
12   C        24.4276  105.1731  129.3192  C     
13   C        25.7601  105.2903  127.2911  C     
14   C        24.9355  104.3230  126.7018  C     
15   C        23.5549  104.2258  128.7462  C     
16   C        23.8538  103.7935  127.4278  C     
17   C        22.7328  101.7633  127.8186  C     
18   C        22.0820  102.3829  128.9777  C     
19   O        23.1248  102.7804  126.8526  O     
20   N        22.5018  103.5951  129.4156  N     
21   C        21.8904  104.1421  130.6215  C     
22   C        21.2822  105.5629  130.4682  C     
23   C        21.3625  106.4699  131.7341  C     
24   O        20.1002  107.0607  132.1513  O     
25   C        20.0779  107.6995  133.4250  C     
26   O        21.2236  101.7346  129.5724  O     
27   C        21.9084  100.7025  127.1752  C     
28   C        22.4888   99.4716  126.7499  C     
29   C        20.4929  100.8227  127.1483  C     
30   C        19.6918   99.7297  126.7844  C     
31   C        20.2831   98.4959  126.3988  C     
32   C        21.6845   98.3794  126.3716  C     
33   H        29.2783  108.9195  132.1755  H     
34   H        28.1930  110.1281  131.7759  H     
35   H        28.7611  104.6854  130.4080  H     
36   H        27.5411  104.3003  129.3246  H     
37   H        25.1422  109.1408  127.8955  H     
38   H        24.0296  107.9318  128.5079  H     
39   H        23.7848  109.3089  130.6524  H     
40   H        23.2017  110.0971  129.1728  H     
41   H        24.7672  110.5754  129.8499  H     
42   H        24.3263  105.4560  130.2849  H     
43   H        26.5631  105.6507  126.7678  H     
44   H        25.1357  103.9759  125.7586  H     
45   H        23.6575  101.2905  128.1902  H     
46   H        21.1195  103.4548  130.9647  H     
47   H        22.5605  104.2076  131.4659  H     
48   H        21.7581  106.0714  129.6350  H     
49   H        20.2230  105.4790  130.2061  H     
50   H        21.8390  105.9268  132.5613  H     
51   H        22.0119  107.3309  131.5162  H     
52   H        20.1640  106.9781  134.2419  H     
53   H        19.1191  108.2231  133.5571  H     
54   H        20.8774  108.4478  133.4974  H     
55   H        23.5008   99.3521  126.7711  H     
56   H        20.0355  101.6856  127.4619  H     
57   H        18.6785   99.7848  126.8469  H     
58   H        19.7005   97.6956  126.1440  H     
59   H        22.1212   97.4911  126.1089  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   27 1
    23   18   20 1
    24   18   26 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   27   28 1
    31   27   29 2
    32   28   32 2
    33   29   30 1
    34   30   31 2
    35   31   32 1
    36    7   33 1
    37    7   34 1
    38    8   35 1
    39    8   36 1
    40    9   37 1
    41    9   38 1
    42   10   39 1
    43   10   40 1
    44   10   41 1
    45   12   42 1
    46   13   43 1
    47   14   44 1
    48   17   45 1
    49   21   46 1
    50   21   47 1
    51   22   48 1
    52   22   49 1
    53   23   50 1
    54   23   51 1
    55   25   52 1
    56   25   53 1
    57   25   54 1
    58   28   55 1
    59   29   56 1
    60   30   57 1
    61   31   58 1
    62   32   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7287
  Crash		| -2.5893
  Polar		| 4.4789
  FragIndex	| 1
  FragRMSD	| 0.621

@<TRIPOS>MOLECULE
BindingDB_17979
 59 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8152  108.3550  130.8294  C     
2    C        27.5167  106.1506  130.0458  C     
3    C        26.3201  106.5378  129.3623  C     
4    C        25.9070  107.8963  129.4905  C     
5    N        26.6688  108.7529  130.2143  N     
6    N        28.2356  107.0715  130.7318  N     
7    N        28.5407  109.2480  131.5459  N     
8    N        28.0283  104.9167  129.9658  N     
9    C        24.6938  108.4443  128.8094  C     
10   C        23.9371  109.5277  129.6022  C     
11   C        25.5006  105.5572  128.7418  C     
12   C        24.3943  105.0442  129.4688  C     
13   C        25.6989  105.1585  127.4068  C     
14   C        24.8387  104.2146  126.8173  C     
15   C        23.4902  104.1138  128.8921  C     
16   C        23.7645  103.6811  127.5594  C     
17   C        22.5255  101.7230  127.9750  C     
18   C        21.8407  102.4290  129.0731  C     
19   O        22.9619  102.7066  126.9790  O     
20   N        22.3713  103.5807  129.5438  N     
21   C        21.7896  104.2819  130.6788  C     
22   C        21.2229  105.6981  130.3444  C     
23   C        21.3707  106.7382  131.4939  C     
24   O        20.0945  107.0957  132.0825  O     
25   C        20.1536  107.5994  133.4325  C     
26   O        20.8501  101.9130  129.5883  O     
27   C        21.7310  100.6108  127.3557  C     
28   C        20.3349  100.7295  127.1725  C     
29   C        22.3570   99.3883  127.0150  C     
30   C        21.6025   98.2868  126.5685  C     
31   C        20.2078   98.4015  126.4281  C     
32   C        19.5736   99.6211  126.7411  C     
33   F        19.5115   97.3786  126.0356  F     
34   H        29.3507  108.9712  131.9967  H     
35   H        28.2369  110.1509  131.6253  H     
36   H        28.8690  104.7241  130.4250  H     
37   H        27.5790  104.2106  129.4627  H     
38   H        25.0022  108.8511  127.8371  H     
39   H        23.9524  107.6529  128.6157  H     
40   H        23.6652  109.1578  130.5976  H     
41   H        23.0329  109.8187  129.0758  H     
42   H        24.5702  110.4196  129.7085  H     
43   H        24.2696  105.3406  130.4398  H     
44   H        26.4960  105.5241  126.8760  H     
45   H        25.0007  103.9116  125.8612  H     
46   H        23.4316  101.2921  128.4284  H     
47   H        20.9758  103.7106  131.1382  H     
48   H        22.5510  104.3481  131.4580  H     
49   H        21.7300  106.0847  129.4585  H     
50   H        20.1616  105.5886  130.0730  H     
51   H        22.0989  106.3892  132.2428  H     
52   H        21.7573  107.6551  131.0328  H     
53   H        20.4886  106.7996  134.1127  H     
54   H        19.1384  107.9127  133.7175  H     
55   H        20.8261  108.4776  133.5298  H     
56   H        19.8504  101.6040  127.4112  H     
57   H        23.3670   99.2666  127.1492  H     
58   H        22.0719   97.4068  126.3582  H     
59   H        18.5604   99.7003  126.6623  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   20 1
    19   16   19 1
    20   17   18 1
    21   17   19 1
    22   17   27 1
    23   18   20 1
    24   18   26 2
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   27   28 1
    31   27   29 2
    32   28   32 2
    33   29   30 1
    34   30   31 2
    35   31   32 1
    36   31   33 1
    37    7   34 1
    38    7   35 1
    39    8   36 1
    40    8   37 1
    41    9   38 1
    42    9   39 1
    43   10   40 1
    44   10   41 1
    45   10   42 1
    46   12   43 1
    47   13   44 1
    48   14   45 1
    49   17   46 1
    50   21   47 1
    51   21   48 1
    52   22   49 1
    53   22   50 1
    54   23   51 1
    55   23   52 1
    56   25   53 1
    57   25   54 1
    58   25   55 1
    59   28   56 1
    60   29   57 1
    61   30   58 1
    62   32   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6900
  Crash		| -3.0822
  Polar		| 4.5195
  FragIndex	| 1
  FragRMSD	| 0.644

@<TRIPOS>MOLECULE
BindingDB_17982
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7485  108.3675  131.0974  C     
2    C        27.4469  106.2239  130.1295  C     
3    C        26.2560  106.6578  129.4895  C     
4    C        25.8665  108.0149  129.6817  C     
5    N        26.6282  108.8085  130.4802  N     
6    N        28.1484  107.0861  130.9090  N     
7    N        28.4504  109.2053  131.8748  N     
8    N        27.9477  104.9798  129.9988  N     
9    C        24.6990  108.6774  129.0356  C     
10   C        23.5029  108.8316  130.0016  C     
11   C        25.4613  105.7478  128.7445  C     
12   C        24.2359  105.2838  129.2733  C     
13   C        25.8741  105.3023  127.4728  C     
14   C        25.0354  104.4673  126.7184  C     
15   C        23.3860  104.3923  128.5593  C     
16   C        23.8118  104.0262  127.2545  C     
17   C        21.5310  102.9052  128.3403  C     
18   O        22.9970  103.2975  126.4393  O     
19   N        22.1891  103.8426  129.0589  N     
20   C        21.7066  104.2038  130.3939  C     
21   C        21.1405  105.6490  130.4669  C     
22   C        21.0722  106.1698  131.9227  C     
23   O        19.9862  107.1032  132.0608  O     
24   C        19.9638  107.7921  133.3233  C     
25   O        20.5284  102.3444  128.7742  O     
26   C        22.0340  102.4083  127.0469  C     
27   C        22.7034  101.0155  127.2401  C     
28   C        20.8919  102.3264  125.9888  C     
29   H        29.2719  108.9089  132.3009  H     
30   H        28.1355  110.1145  131.9983  H     
31   H        28.7758  104.7387  130.4476  H     
32   H        27.5046  104.3242  129.4365  H     
33   H        24.9970  109.6706  128.6927  H     
34   H        24.3600  108.1369  128.1500  H     
35   H        23.1841  107.8584  130.3774  H     
36   H        22.6670  109.2905  129.4684  H     
37   H        23.7676  109.4600  130.8522  H     
38   H        23.9749  105.6128  130.2034  H     
39   H        26.7702  105.6050  127.0781  H     
40   H        25.3160  104.1852  125.7753  H     
41   H        20.9164  103.5407  130.7563  H     
42   H        22.5108  104.0661  131.1206  H     
43   H        21.7562  106.3302  129.8786  H     
44   H        20.1383  105.6586  130.0324  H     
45   H        20.9177  105.3240  132.5995  H     
46   H        22.0223  106.6546  132.1705  H     
47   H        19.8979  107.0910  134.1594  H     
48   H        19.0844  108.4344  133.3518  H     
49   H        20.8518  108.4173  133.4383  H     
50   H        23.5293  101.0849  127.9528  H     
51   H        23.1027  100.6497  126.2930  H     
52   H        21.9843  100.2826  127.6132  H     
53   H        20.1186  101.6101  126.2834  H     
54   H        21.2852  102.0203  125.0155  H     
55   H        20.4277  103.3099  125.8773  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   19 1
    19   16   18 1
    20   17   19 1
    21   17   25 2
    22   17   26 1
    23   18   26 1
    24   19   20 1
    25   20   21 1
    26   21   22 1
    27   22   23 1
    28   23   24 1
    29   26   27 1
    30   26   28 1
    31    7   29 1
    32    7   30 1
    33    8   31 1
    34    8   32 1
    35    9   33 1
    36    9   34 1
    37   10   35 1
    38   10   36 1
    39   10   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   20   41 1
    44   20   42 1
    45   21   43 1
    46   21   44 1
    47   22   45 1
    48   22   46 1
    49   24   47 1
    50   24   48 1
    51   24   49 1
    52   27   50 1
    53   27   51 1
    54   27   52 1
    55   28   53 1
    56   28   54 1
    57   28   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.6123
  Crash		| -1.4421
  Polar		| 4.0674
  FragIndex	| 1
  FragRMSD	| 0.236

@<TRIPOS>MOLECULE
BindingDB_17983
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8420  108.3564  130.9916  C     
2    C        27.3931  106.2120  130.0843  C     
3    C        26.2309  106.6995  129.4254  C     
4    C        25.9567  108.0894  129.5656  C     
5    N        26.7646  108.8498  130.3446  N     
6    N        28.1451  107.0443  130.8520  N     
7    N        28.5763  109.1958  131.7414  N     
8    N        27.8383  104.9407  129.9984  N     
9    C        24.8027  108.8111  128.9853  C     
10   C        23.5803  108.7202  129.9248  C     
11   C        25.3834  105.8178  128.6764  C     
12   C        24.2021  105.2711  129.2460  C     
13   C        25.7254  105.4792  127.3504  C     
14   C        24.8944  104.6288  126.6083  C     
15   C        23.3300  104.4145  128.5271  C     
16   C        23.7236  104.1016  127.1913  C     
17   C        21.5658  102.8326  128.3655  C     
18   O        22.9344  103.2953  126.4221  O     
19   N        22.1422  103.8321  129.0570  N     
20   C        21.4805  104.2920  130.3176  C     
21   C        20.9265  105.7524  130.2391  C     
22   C        20.6424  107.3101  133.6832  C     
23   O        20.6278  102.1918  128.8261  O     
24   C        22.1066  102.3029  127.0806  C     
25   C        20.9678  101.9894  126.0576  C     
26   C        22.9670  101.0301  127.3500  C     
27   N        20.7145  106.5623  131.4000  N     
28   C        21.1885  106.4616  132.6371  C     
29   O        22.0958  105.6389  132.8600  O     
30   H        29.3670  108.8823  132.2097  H     
31   H        28.3044  110.1265  131.8153  H     
32   H        28.6460  104.6759  130.4795  H     
33   H        27.4012  104.2970  129.4189  H     
34   H        25.0421  109.8671  128.8094  H     
35   H        24.5438  108.3970  128.0199  H     
36   H        23.3393  107.6811  130.1930  H     
37   H        22.7092  109.1442  129.4329  H     
38   H        23.7603  109.3149  130.8264  H     
39   H        23.9656  105.4801  130.2202  H     
40   H        26.5718  105.8540  126.9177  H     
41   H        25.1492  104.3955  125.6487  H     
42   H        20.6217  103.6486  130.5540  H     
43   H        22.0949  104.1546  131.2131  H     
44   H        21.5476  106.3637  129.5585  H     
45   H        19.9378  105.6421  129.7975  H     
46   H        20.8979  108.3623  133.5373  H     
47   H        20.9674  107.0319  134.6927  H     
48   H        19.5528  107.2621  133.6788  H     
49   H        20.3310  101.1823  126.4222  H     
50   H        21.3486  101.6876  125.0831  H     
51   H        20.3475  102.8700  125.9210  H     
52   H        23.7844  101.2571  128.0280  H     
53   H        23.3891  100.6183  126.4371  H     
54   H        22.3543  100.2583  127.8146  H     
55   H        20.1514  107.3391  131.2641  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   19 1
    19   16   18 1
    20   17   19 1
    21   17   23 2
    22   17   24 1
    23   18   24 1
    24   19   20 1
    25   20   21 1
    26   21   27 1
    27   22   28 1
    28   24   25 1
    29   24   26 1
    30   27   28 am
    31   28   29 2
    32    7   30 1
    33    7   31 1
    34    8   32 1
    35    8   33 1
    36    9   34 1
    37    9   35 1
    38   10   36 1
    39   10   37 1
    40   10   38 1
    41   12   39 1
    42   13   40 1
    43   14   41 1
    44   20   42 1
    45   20   43 1
    46   21   44 1
    47   21   45 1
    48   22   46 1
    49   22   47 1
    50   22   48 1
    51   25   49 1
    52   25   50 1
    53   25   51 1
    54   26   52 1
    55   26   53 1
    56   26   54 1
    57   27   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.5190
  Crash		| -1.1113
  Polar		| 3.5512
  FragIndex	| 1
  FragRMSD	| 0.098

@<TRIPOS>MOLECULE
BindingDB_17985
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7804  108.3572  131.0860  C     
2    C        27.4096  106.2252  130.1233  C     
3    C        26.2920  106.7244  129.4022  C     
4    C        25.9790  108.1037  129.5599  C     
5    N        26.7279  108.8573  130.4006  N     
6    N        28.1174  107.0541  130.9371  N     
7    N        28.4779  109.1599  131.9048  N     
8    N        27.8332  104.9494  130.0391  N     
9    C        24.8548  108.8144  128.8845  C     
10   C        23.5288  108.7079  129.6821  C     
11   C        25.4795  105.8571  128.6236  C     
12   C        24.3182  105.2918  129.1973  C     
13   C        25.7967  105.5788  127.2805  C     
14   C        24.9531  104.7434  126.5244  C     
15   C        23.4421  104.4482  128.4572  C     
16   C        23.7982  104.1861  127.1048  C     
17   O        23.0043  103.4034  126.3123  O     
18   N        22.2951  103.8310  128.9935  N     
19   C        21.7653  104.2474  130.2956  C     
20   C        21.2113  105.7075  130.2824  C     
21   C        20.2368  107.4031  133.5333  C     
22   C        20.9864  102.2174  126.0050  C     
23   C        21.7259  102.8145  128.3144  C     
24   O        20.8015  102.1696  128.8028  O     
25   C        21.4105  106.4719  131.6300  C     
26   O        20.1401  106.8525  132.2065  O     
27   C        22.2023  102.3880  126.9739  C     
28   C        22.9959  101.0415  127.0632  C     
29   C        24.5429  101.1550  127.1706  C     
30   H        29.2361  108.8131  132.4129  H     
31   H        28.2101  110.0922  132.0044  H     
32   H        28.6032  104.6621  130.5557  H     
33   H        27.3946  104.3180  129.4473  H     
34   H        25.1119  109.8754  128.7884  H     
35   H        24.7095  108.4216  127.8703  H     
36   H        23.2075  107.6603  129.7547  H     
37   H        22.7507  109.2833  129.1553  H     
38   H        23.6531  109.1268  130.6932  H     
39   H        24.1262  105.5065  130.1726  H     
40   H        26.6338  105.9833  126.8431  H     
41   H        25.1870  104.5440  125.5398  H     
42   H        20.9467  103.6111  130.6595  H     
43   H        22.5518  104.1353  131.0506  H     
44   H        21.7036  106.2780  129.4855  H     
45   H        20.1453  105.6851  130.0209  H     
46   H        20.7545  106.7245  134.2162  H     
47   H        19.2229  107.5562  133.9022  H     
48   H        20.7528  108.3647  133.5087  H     
49   H        20.3847  103.1244  125.9917  H     
50   H        20.3459  101.3840  126.3062  H     
51   H        21.3279  102.0217  124.9864  H     
52   H        21.9547  105.8455  132.3584  H     
53   H        22.0163  107.3706  131.4355  H     
54   H        22.6463  100.4608  127.9294  H     
55   H        22.7792  100.4366  126.1760  H     
56   H        24.9607  101.5491  126.2387  H     
57   H        24.9741  100.1693  127.3484  H     
58   H        24.8171  101.8120  127.9979  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   18 1
    19   16   17 1
    20   17   27 1
    21   18   19 1
    22   18   23 1
    23   19   20 1
    24   20   25 1
    25   21   26 1
    26   22   27 1
    27   23   24 2
    28   23   27 1
    29   25   26 1
    30   27   28 1
    31   28   29 1
    32    7   30 1
    33    7   31 1
    34    8   32 1
    35    8   33 1
    36    9   34 1
    37    9   35 1
    38   10   36 1
    39   10   37 1
    40   10   38 1
    41   12   39 1
    42   13   40 1
    43   14   41 1
    44   19   42 1
    45   19   43 1
    46   20   44 1
    47   20   45 1
    48   21   46 1
    49   21   47 1
    50   21   48 1
    51   22   49 1
    52   22   50 1
    53   22   51 1
    54   25   52 1
    55   25   53 1
    56   28   54 1
    57   28   55 1
    58   29   56 1
    59   29   57 1
    60   29   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.8498
  Crash		| -1.2369
  Polar		| 4.3092
  FragIndex	| 1
  FragRMSD	| 0.135

@<TRIPOS>MOLECULE
BindingDB_17986
 61 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7711  108.3653  131.0620  C     
2    C        27.4866  106.2427  130.0410  C     
3    C        26.3506  106.7134  129.3302  C     
4    C        25.9870  108.0814  129.5057  C     
5    N        26.7081  108.8422  130.3760  N     
6    N        28.1551  107.0792  130.8738  N     
7    N        28.4244  109.1703  131.9119  N     
8    N        27.9503  104.9821  129.9541  N     
9    C        24.8303  108.7590  128.8546  C     
10   C        23.5482  108.6431  129.7153  C     
11   C        25.5261  105.8271  128.5980  C     
12   C        24.4014  105.2457  129.2251  C     
13   C        25.7725  105.5478  127.2356  C     
14   C        24.8984  104.7085  126.5251  C     
15   C        23.5010  104.3872  128.5390  C     
16   C        23.7890  104.1228  127.1740  C     
17   O        22.9868  103.2660  126.4705  O     
18   N        22.4041  103.7422  129.1363  N     
19   C        21.8989  104.1912  130.4441  C     
20   C        21.2166  105.5995  130.4372  C     
21   C        20.1602  107.5759  133.4932  C     
22   C        21.8628  102.6593  128.5256  C     
23   O        21.0472  101.9484  129.1117  O     
24   C        21.3719  106.4039  131.7658  C     
25   O        20.1008  106.9113  132.2134  O     
26   C        22.3037  102.1948  127.1895  C     
27   C        21.0671  101.8788  126.2585  C     
28   C        20.3053  100.5443  126.4780  C     
29   C        23.2554  100.9392  127.3199  C     
30   C        24.7837  101.1906  127.4145  C     
31   H        29.1836  108.8383  132.4182  H     
32   H        28.1160  110.0847  132.0305  H     
33   H        28.7260  104.7126  130.4756  H     
34   H        27.5240  104.3362  129.3699  H     
35   H        25.0815  109.8163  128.6940  H     
36   H        24.6258  108.3334  127.8645  H     
37   H        22.7218  109.1433  129.1970  H     
38   H        23.6998  109.1223  130.6892  H     
39   H        23.2905  107.5929  129.8558  H     
40   H        24.2589  105.4549  130.2111  H     
41   H        26.5782  105.9597  126.7548  H     
42   H        25.0727  104.5098  125.5376  H     
43   H        21.1696  103.4995  130.8805  H     
44   H        22.7449  104.1572  131.1347  H     
45   H        21.6155  106.1813  129.6056  H     
46   H        20.1534  105.4477  130.2131  H     
47   H        20.4148  106.8611  134.2836  H     
48   H        19.1810  107.9989  133.7222  H     
49   H        20.8933  108.3917  133.4916  H     
50   H        21.8208  105.7609  132.5342  H     
51   H        22.0542  107.2420  131.5962  H     
52   H        20.3420  102.6997  126.3306  H     
53   H        21.4017  101.8625  125.2173  H     
54   H        20.9268   99.7004  126.1747  H     
55   H        19.4071  100.5283  125.8601  H     
56   H        20.0077  100.4098  127.5182  H     
57   H        22.9636  100.3650  128.2054  H     
58   H        23.0904  100.2978  126.4532  H     
59   H        25.1627  101.5878  126.4713  H     
60   H        25.2997  100.2454  127.6130  H     
61   H        25.0214  101.8837  128.2229  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   18 1
    19   16   17 1
    20   17   26 1
    21   18   19 1
    22   18   22 1
    23   19   20 1
    24   20   24 1
    25   21   25 1
    26   22   23 2
    27   22   26 1
    28   24   25 1
    29   26   27 1
    30   26   29 1
    31   27   28 1
    32   29   30 1
    33    7   31 1
    34    7   32 1
    35    8   33 1
    36    8   34 1
    37    9   35 1
    38    9   36 1
    39   10   37 1
    40   10   38 1
    41   10   39 1
    42   12   40 1
    43   13   41 1
    44   14   42 1
    45   19   43 1
    46   19   44 1
    47   20   45 1
    48   20   46 1
    49   21   47 1
    50   21   48 1
    51   21   49 1
    52   24   50 1
    53   24   51 1
    54   27   52 1
    55   27   53 1
    56   28   54 1
    57   28   55 1
    58   28   56 1
    59   29   57 1
    60   29   58 1
    61   30   59 1
    62   30   60 1
    63   30   61 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.9503
  Crash		| -1.6921
  Polar		| 4.5163
  FragIndex	| 1
  FragRMSD	| 0.201

@<TRIPOS>MOLECULE
BindingDB_17987
 53 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.8144  108.3636  131.0711  C     
2    C        27.4278  106.2268  130.1177  C     
3    C        26.2583  106.6987  129.4636  C     
4    C        25.9217  108.0729  129.6495  C     
5    N        26.7180  108.8392  130.4435  N     
6    N        28.1584  107.0663  130.8966  N     
7    N        28.5487  109.1877  131.8338  N     
8    N        27.8812  104.9643  130.0046  N     
9    C        24.7702  108.7757  129.0202  C     
10   C        23.5133  108.7503  129.9153  C     
11   C        25.4561  105.8303  128.6692  C     
12   C        24.2880  105.2455  129.2119  C     
13   C        25.7612  105.6189  127.3077  C     
14   C        24.8932  104.8598  126.5022  C     
15   C        23.3777  104.4847  128.4260  C     
16   C        23.7162  104.3107  127.0488  C     
17   O        22.8777  103.6653  126.1702  O     
18   N        22.1635  103.9483  128.9122  N     
19   C        21.6434  104.3234  130.2349  C     
20   C        20.9796  105.7359  130.2301  C     
21   C        20.9154  107.1781  133.7186  C     
22   C        21.4661  103.0952  128.1342  C     
23   O        20.3944  102.6081  128.4690  O     
24   C        21.9765  102.7428  126.8073  C     
25   C        21.2165  101.8036  125.8312  C     
26   C        22.4119  101.2695  126.6401  C     
27   N        20.7529  106.4452  131.4528  N     
28   C        21.2708  106.2608  132.6607  C     
29   O        22.0538  105.3407  132.8994  O     
30   H        29.3487  108.8686  132.2839  H     
31   H        28.2865  110.1170  131.9213  H     
32   H        28.7096  104.7084  130.4435  H     
33   H        27.4030  104.3093  129.4691  H     
34   H        25.0581  109.8156  128.8437  H     
35   H        24.5078  108.3472  128.0508  H     
36   H        23.2549  107.7265  130.1810  H     
37   H        22.6766  109.1939  129.3823  H     
38   H        23.6902  109.3116  130.8328  H     
39   H        24.0974  105.4058  130.1993  H     
40   H        26.6004  106.0381  126.8897  H     
41   H        25.1122  104.7368  125.5113  H     
42   H        20.8887  103.6338  130.6214  H     
43   H        22.4481  104.2312  130.9638  H     
44   H        21.5181  106.4147  129.5662  H     
45   H        19.9907  105.6029  129.7875  H     
46   H        21.2413  108.1910  133.4583  H     
47   H        21.3785  106.8930  134.6736  H     
48   H        19.8284  107.1830  133.8559  H     
49   H        20.2444  101.4077  126.1397  H     
50   H        21.4097  101.9447  124.7621  H     
51   H        23.3038  101.0789  126.0410  H     
52   H        22.1318  100.5635  127.4239  H     
53   H        20.2079  107.2482  131.3763  H     
@<TRIPOS>BOND
     1    1    5 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2    6 2
     6    2    8 1
     7    3    4 2
     8    3   11 1
     9    4    5 1
    10    4    9 1
    11    9   10 1
    12   11   12 1
    13   11   13 2
    14   12   15 2
    15   13   14 1
    16   14   16 2
    17   15   16 1
    18   15   18 1
    19   16   17 1
    20   17   24 1
    21   18   19 1
    22   18   22 1
    23   19   20 1
    24   20   27 1
    25   21   28 1
    26   22   23 2
    27   22   24 1
    28   24   25 1
    29   24   26 1
    30   25   26 1
    31   27   28 am
    32   28   29 2
    33    7   30 1
    34    7   31 1
    35    8   32 1
    36    8   33 1
    37    9   34 1
    38    9   35 1
    39   10   36 1
    40   10   37 1
    41   10   38 1
    42   12   39 1
    43   13   40 1
    44   14   41 1
    45   19   42 1
    46   19   43 1
    47   20   44 1
    48   20   45 1
    49   21   46 1
    50   21   47 1
    51   21   48 1
    52   25   49 1
    53   25   50 1
    54   26   51 1
    55   26   52 1
    56   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9841
  Crash		| -1.3711
  Polar		| 3.4975
  FragIndex	| 1
  FragRMSD	| 0.229