@<TRIPOS>MOLECULE
BindingDB_50118239
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.0430    1.2405   24.3838  C     
2    C        35.5745    4.2576   22.8418  C     
3    C        36.3707    3.1982   23.0817  C     
4    N        36.0936    2.3024   24.0842  N     
5    C        34.9770    2.4953   24.8200  C     
6    N        34.2071    3.5577   24.5942  N     
7    C        34.4867    4.4353   23.6365  C     
8    O        33.7639    5.4116   23.5050  O     
9    O        34.6135    1.7505   25.7208  O     
10   O        38.3241    1.8184   24.6588  O     
11   C        39.2995    0.7742   24.5383  C     
12   C        38.7208   -0.2940   23.5691  C     
13   C        37.3073    0.2325   23.2436  C     
14   C        40.6445    1.4047   24.0726  C     
15   O        41.7833    0.5857   24.4274  O     
16   O        36.3046   -0.7843   23.1773  O     
17   O        38.6825   -1.5823   24.1846  O     
18   P        42.3274    0.7008   25.8922  P     
19   O        41.4783    1.3920   26.8346  O     
20   O        42.4453   -0.7400   26.4344  O     
21   O        43.7907    1.2135   25.9869  O     
22   P        44.1150    2.4448   25.0890  P     
23   O        44.1156    2.0940   23.5853  O     
24   O        45.4655    2.8392   25.4030  O     
25   O        43.2160    3.6716   25.3583  O     
26   H        36.7484    0.6654   25.2731  H     
27   H        35.7906    4.9029   22.1155  H     
28   H        37.1842    3.0944   22.5175  H     
29   H        33.4339    3.7105   25.1576  H     
30   H        39.4178    0.3447   25.5394  H     
31   H        39.3041   -0.3831   22.6470  H     
32   H        37.3363    0.7406   22.2746  H     
33   H        40.6359    1.4902   22.9843  H     
34   H        40.7460    2.4319   24.4470  H     
35   H        35.5490   -0.3525   22.7192  H     
36   H        39.6224   -1.8363   24.3083  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   10 1
     3    1   13 1
     4    2    3 2
     5    2    7 1
     6    3    4 1
     7    4    5 1
     8    5    6 1
     9    5    9 2
    10    6    7 1
    11    7    8 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   17 1
    17   13   16 1
    18   14   15 1
    19   15   18 1
    20   18   19 2
    21   18   20 1
    22   18   21 1
    23   21   22 1
    24   22   23 1
    25   22   24 2
    26   22   25 1
    27    1   26 1
    28    2   27 1
    29    3   28 1
    30    6   29 1
    31   11   30 1
    32   12   31 1
    33   13   32 1
    34   14   33 1
    35   14   34 1
    36   16   35 1
    37   17   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0870
  Crash		| -1.3715
  Polar		| 7.0734
  FragIndex	| 1
  FragRMSD	| 0.842

@<TRIPOS>MOLECULE
BindingDB_50233301
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        41.0900    2.3024   24.1040  O     
2    C        40.8939    0.8958   23.9585  C     
3    C        39.5379    0.4571   24.5687  C     
4    C        38.8001   -0.6605   23.7817  C     
5    O        39.1685   -1.9272   24.3668  O     
6    C        37.3123   -0.2278   23.8619  C     
7    O        36.4474   -1.2062   24.4315  O     
8    C        37.3263    1.0405   24.7381  C     
9    O        38.6470    1.5759   24.5946  O     
10   N        36.2875    2.0043   24.4124  N     
11   C        35.1053    1.9995   25.0647  C     
12   O        34.7655    1.1371   25.8616  O     
13   N        34.2409    2.9879   24.8944  N     
14   C        34.4974    4.0205   24.0517  C     
15   N        33.6383    5.0511   24.0256  N     
16   C        35.6523    3.9950   23.2841  C     
17   C        36.5163    2.9805   23.4780  C     
18   P        38.6765   -3.2576   23.7223  P     
19   O        37.4334   -3.8229   24.4352  O     
20   O        39.7120   -4.2320   23.9501  O     
21   O        38.4494   -3.2096   22.1953  O     
22   H        40.3806    2.7172   23.5670  H     
23   H        40.9265    0.6504   22.8930  H     
24   H        41.7129    0.3787   24.4643  H     
25   H        39.7134    0.1384   25.6060  H     
26   H        39.1207   -0.6216   22.7336  H     
27   H        36.9419    0.0085   22.8561  H     
28   H        35.5405   -0.9291   24.1788  H     
29   H        37.2400    0.7421   25.7907  H     
30   H        33.8051    5.8186   23.4550  H     
31   H        32.8901    5.0536   24.6445  H     
32   H        35.8449    4.7130   22.6234  H     
33   H        37.3466    2.9687   22.9299  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    5   18 1
     8    6    7 1
     9    6    8 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 2
    15   11   13 1
    16   13   14 2
    17   14   15 1
    18   14   16 1
    19   16   17 2
    20   18   19 1
    21   18   20 2
    22   18   21 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30    8   29 1
    31   15   30 1
    32   15   31 1
    33   16   32 1
    34   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.9942
  Crash		| -1.1192
  Polar		| 4.3737
  FragIndex	| 1
  FragRMSD	| 0.612

@<TRIPOS>MOLECULE
BindingDB_50292715
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.6823    4.1423   22.8604  C     
2    C        36.4647    3.0749   23.1312  C     
3    N        36.1656    2.1869   24.1353  N     
4    C        35.0416    2.4071   24.8566  C     
5    N        34.2775    3.4684   24.5931  N     
6    C        34.5703    4.3239   23.6173  C     
7    O        33.8335    5.2814   23.4218  O     
8    O        34.6564    1.6752   25.7607  O     
9    C        37.0842    1.0844   24.4199  C     
10   O        38.3738    1.5978   24.7440  O     
11   C        39.3924    0.6644   24.3468  C     
12   C        38.6903   -0.4913   23.5734  C     
13   C        37.3094    0.0949   23.2530  C     
14   O        36.2554   -0.8668   23.1527  O     
15   O        38.5592   -1.6808   24.3491  O     
16   C        40.4649    1.4367   23.5196  C     
17   N        40.7899    2.7873   24.1240  N     
18   C        42.1690    2.9089   24.6826  C     
19   C        42.3493    4.2455   25.4534  C     
20   C        41.9683    5.4951   24.5991  C     
21   C        40.5482    5.2880   23.9976  C     
22   C        40.4459    3.9450   23.2371  C     
23   C        42.0980    6.7457   25.3896  C     
24   O        43.2736    6.9863   26.0252  O     
25   O        41.0914    7.6489   25.4675  O     
26   C        43.6550    8.1244   26.8083  C     
27   C        43.7201    7.7042   28.2875  C     
28   H        35.9157    4.7636   22.1226  H     
29   H        37.2664    2.9425   22.5615  H     
30   H        33.4942    3.6323   25.1380  H     
31   H        36.7637    0.4958   25.2866  H     
32   H        39.8794    0.2772   25.2486  H     
33   H        39.2162   -0.7504   22.6521  H     
34   H        37.3834    0.6091   22.2865  H     
35   H        35.5245   -0.3682   22.7070  H     
36   H        39.4510   -2.0872   24.3558  H     
37   H        41.3487    0.8059   23.4160  H     
38   H        40.0555    1.5493   22.5073  H     
39   H        40.1810    2.8950   24.9373  H     
40   H        42.3558    2.0891   25.3795  H     
41   H        42.9110    2.8536   23.8763  H     
42   H        41.7123    4.2142   26.3406  H     
43   H        43.3904    4.3219   25.7826  H     
44   H        42.6745    5.5784   23.7680  H     
45   H        39.7969    5.3068   24.7949  H     
46   H        40.3142    6.1066   23.3036  H     
47   H        41.0995    3.9637   22.3558  H     
48   H        39.4156    3.8567   22.9003  H     
49   H        44.6434    8.4515   26.4688  H     
50   H        42.9656    8.9634   26.6966  H     
51   H        42.7460    7.3264   28.6108  H     
52   H        43.9856    8.5642   28.9054  H     
53   H        44.4666    6.9216   28.4268  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   20   23 1
    25   21   22 1
    26   23   24 1
    27   23   25 2
    28   24   26 1
    29   26   27 1
    30    1   28 1
    31    2   29 1
    32    5   30 1
    33    9   31 1
    34   11   32 1
    35   12   33 1
    36   13   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   19   42 1
    45   19   43 1
    46   20   44 1
    47   21   45 1
    48   21   46 1
    49   22   47 1
    50   22   48 1
    51   26   49 1
    52   26   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6912
  Crash		| -1.1458
  Polar		| 4.9872
  FragIndex	| 1
  FragRMSD	| 0.696

@<TRIPOS>MOLECULE
BindingDB_50292717
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.8299    4.4141   23.0672  C     
2    C        36.6629    3.4090   23.4206  C     
3    N        36.3062    2.4528   24.3276  N     
4    C        35.0964    2.5464   24.9159  C     
5    N        34.2829    3.5475   24.6078  N     
6    C        34.6109    4.4612   23.7049  C     
7    O        33.7936    5.3459   23.4916  O     
8    O        34.6585    1.7367   25.7230  O     
9    C        37.2331    1.3750   24.6516  C     
10   O        38.5361    1.8585   25.0026  O     
11   C        39.4572    0.7574   24.8504  C     
12   C        38.9552   -0.0112   23.5967  C     
13   C        37.4583    0.3651   23.5021  C     
14   O        39.1609   -1.4281   23.7220  O     
15   C        40.9372    1.2236   24.7523  C     
16   N        41.0244    2.6526   24.2766  N     
17   C        41.5332    3.5418   25.3685  C     
18   C        41.4958    5.0305   24.9627  C     
19   C        42.3007    5.2359   23.6582  C     
20   C        41.7795    4.3104   22.5339  C     
21   C        41.7410    2.8328   22.9804  C     
22   C        36.2840    5.4314   22.1192  C     
23   H        37.5694    3.3687   23.0056  H     
24   H        33.4360    3.6287   25.0681  H     
25   H        36.8986    0.8027   25.5234  H     
26   H        39.3395    0.1087   25.7336  H     
27   H        39.4766    0.3405   22.6853  H     
28   H        36.8038   -0.5045   23.6271  H     
29   H        37.2597    0.8059   22.5174  H     
30   H        40.1435   -1.5461   23.5891  H     
31   H        41.3871    1.0742   25.7403  H     
32   H        41.4772    0.5271   24.1094  H     
33   H        40.0640    2.9573   24.1002  H     
34   H        40.9222    3.4214   26.2721  H     
35   H        42.5652    3.2710   25.6343  H     
36   H        40.4569    5.3500   24.8206  H     
37   H        41.9277    5.6299   25.7732  H     
38   H        42.2191    6.2793   23.3510  H     
39   H        43.3568    5.0209   23.8556  H     
40   H        40.7807    4.6305   22.2411  H     
41   H        42.4272    4.3974   21.6665  H     
42   H        42.7593    2.4420   23.0473  H     
43   H        41.2158    2.2581   22.2215  H     
44   H        37.1131    5.9919   22.5612  H     
45   H        35.4989    6.1424   21.8486  H     
46   H        36.6381    4.9643   21.1954  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   22 1
     4    2    3 1
     5    3    4 1
     6    9    3 1
     7    4    5 1
     8    4    8 2
     9    5    6 1
    10    6    7 2
    11    9   10 1
    12    9   13 1
    13   10   11 1
    14   11   12 1
    15   11   15 1
    16   12   13 1
    17   12   14 1
    18   15   16 1
    19   16   17 1
    20   16   21 1
    21   17   18 1
    22   18   19 1
    23   19   20 1
    24   20   21 1
    25    2   23 1
    26    5   24 1
    27    9   25 1
    28   11   26 1
    29   12   27 1
    30   13   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   15   32 1
    35   16   33 1
    36   17   34 1
    37   17   35 1
    38   18   36 1
    39   18   37 1
    40   19   38 1
    41   19   39 1
    42   20   40 1
    43   20   41 1
    44   21   42 1
    45   21   43 1
    46   22   44 1
    47   22   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4414
  Crash		| -0.8101
  Polar		| 1.8802
  FragIndex	| 1
  FragRMSD	| 0.383

@<TRIPOS>MOLECULE
BindingDB_50292718
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7491    4.1632   22.8755  C     
2    C        36.4724    3.0498   23.1213  C     
3    N        36.1264    2.1622   24.1027  N     
4    C        35.0088    2.4224   24.8188  C     
5    N        34.2974    3.5285   24.5899  N     
6    C        34.6536    4.3988   23.6463  C     
7    O        33.9714    5.4012   23.4854  O     
8    O        34.5884    1.6991   25.7133  O     
9    C        37.0086    1.0431   24.4004  C     
10   O        38.3220    1.5376   24.7001  O     
11   C        39.3012    0.5540   24.3233  C     
12   C        38.5678   -0.6077   23.5825  C     
13   C        37.2021    0.0183   23.2574  C     
14   O        36.1450   -0.9364   23.1913  O     
15   O        38.4457   -1.7629   24.4195  O     
16   C        40.3981    1.2319   23.4467  C     
17   N        40.9828    2.5365   23.8814  N     
18   C        40.1694    3.7564   23.6766  C     
19   C        40.9906    4.8663   24.3530  C     
20   C        41.8173    4.1353   25.4354  C     
21   C        41.4880    2.6374   25.2664  C     
22   H        36.0115    4.7912   22.1491  H     
23   H        37.2843    2.9030   22.5671  H     
24   H        33.5093    3.7148   25.1266  H     
25   H        36.6799    0.4934   25.2900  H     
26   H        39.7617    0.1714   25.2452  H     
27   H        39.0811   -0.9230   22.6654  H     
28   H        37.2772    0.5181   22.2883  H     
29   H        35.3956   -0.4296   22.8058  H     
30   H        39.3597   -2.1260   24.4777  H     
31   H        41.2299    0.5265   23.3679  H     
32   H        40.0040    1.3644   22.4391  H     
33   H        41.8031    2.6640   23.2788  H     
34   H        40.0291    3.9784   22.6192  H     
35   H        39.1914    3.6842   24.1626  H     
36   H        41.6568    5.3454   23.6232  H     
37   H        40.3456    5.6348   24.7900  H     
38   H        42.8916    4.3181   25.2933  H     
39   H        41.5355    4.4652   26.4382  H     
40   H        40.7194    2.3509   25.9908  H     
41   H        42.3769    2.0161   25.4226  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   21 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24    1   22 1
    25    2   23 1
    26    5   24 1
    27    9   25 1
    28   11   26 1
    29   12   27 1
    30   13   28 1
    31   14   29 1
    32   15   30 1
    33   16   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   18   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0312
  Crash		| -0.8876
  Polar		| 3.2590
  FragIndex	| 1
  FragRMSD	| 0.754

@<TRIPOS>MOLECULE
BindingDB_50292719
 44 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.8633    3.9671   22.8238  C     
2    C        36.4927    2.8235   23.1610  C     
3    N        36.0666    2.0412   24.2031  N     
4    C        34.9289    2.4018   24.8348  C     
5    N        34.2961    3.5282   24.4947  N     
6    C        34.7531    4.3218   23.5307  C     
7    O        34.1551    5.3621   23.2832  O     
8    O        34.4131    1.7480   25.7285  O     
9    C        36.8591    0.8980   24.6255  C     
10   O        38.2605    1.2617   24.6139  O     
11   C        39.0039    0.3028   23.8419  C     
12   C        37.9858   -0.4385   22.9451  C     
13   C        36.6688   -0.3621   23.7352  C     
14   O        36.4704   -1.5307   24.5418  O     
15   O        38.4110   -1.7694   22.6312  O     
16   C        40.1356    0.9793   23.0070  C     
17   N        40.9342    2.0696   23.6447  N     
18   C        41.6692    1.6255   24.8669  C     
19   C        42.6732    2.7159   25.3146  C     
20   C        41.9306    4.0578   25.5563  C     
21   C        41.1136    4.4905   24.3120  C     
22   C        40.1803    3.3508   23.8365  C     
23   H        36.1979    4.5316   22.0734  H     
24   H        37.2931    2.5693   22.6311  H     
25   H        33.4896    3.7881   24.9748  H     
26   H        36.6335    0.6303   25.6643  H     
27   H        39.4487   -0.4079   24.5472  H     
28   H        37.8370    0.0971   21.9999  H     
29   H        35.8143   -0.2569   23.0509  H     
30   H        35.5234   -1.7666   24.4271  H     
31   H        38.4810   -2.2312   23.4944  H     
32   H        40.8290    0.1938   22.6958  H     
33   H        39.7163    1.3844   22.0791  H     
34   H        41.6573    2.2901   22.9583  H     
35   H        40.9750    1.4190   25.6864  H     
36   H        42.2347    0.7115   24.6612  H     
37   H        43.1700    2.3961   26.2341  H     
38   H        43.4372    2.8569   24.5444  H     
39   H        41.2481    3.9352   26.4033  H     
40   H        42.6571    4.8383   25.8139  H     
41   H        40.5143    5.3710   24.5671  H     
42   H        41.7998    4.7629   23.5073  H     
43   H        39.7311    3.6666   22.8917  H     
44   H        39.3767    3.2173   24.5644  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   20   39 1
    42   20   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.3528
  Crash		| -1.1241
  Polar		| 3.7668
  FragIndex	| 1
  FragRMSD	| 0.836

@<TRIPOS>MOLECULE
BindingDB_50292720
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.5255    4.1466   22.7828  C     
2    C        36.3411    3.0945   23.0201  C     
3    N        36.1496    2.2727   24.1032  N     
4    C        35.0424    2.4496   24.8475  C     
5    N        34.2383    3.4848   24.6101  N     
6    C        34.4819    4.3462   23.6275  C     
7    O        33.7334    5.3069   23.4856  O     
8    O        34.7170    1.7080   25.7637  O     
9    C        37.1848    1.3234   24.4772  C     
10   O        38.4857    1.8613   24.1847  O     
11   C        39.4037    0.7609   24.1166  C     
12   C        38.5958   -0.3804   23.4320  C     
13   C        37.1142   -0.0416   23.7515  C     
14   O        36.4870   -1.0236   24.5826  O     
15   O        38.9959   -1.6598   23.9226  O     
16   C        40.6833    1.2589   23.3672  C     
17   N        42.0122    1.1239   24.0394  N     
18   C        42.3576   -0.2295   24.5584  C     
19   C        43.8491   -0.2620   24.9872  C     
20   O        44.1556    0.8123   25.9008  O     
21   C        43.8068    2.1205   25.3995  C     
22   C        42.2902    2.1856   25.0599  C     
23   H        35.6920    4.7538   22.0148  H     
24   H        37.0938    2.9369   22.3874  H     
25   H        33.4652    3.6287   25.1875  H     
26   H        37.1698    1.1412   25.5614  H     
27   H        39.6882    0.4610   25.1416  H     
28   H        38.7413   -0.3702   22.3404  H     
29   H        36.5411    0.0501   22.8185  H     
30   H        35.5552   -1.0629   24.2713  H     
31   H        38.4217   -2.3031   23.4503  H     
32   H        40.7567    0.7817   22.3820  H     
33   H        40.5663    2.3302   23.1678  H     
34   H        42.7007    1.3064   23.2989  H     
35   H        41.7365   -0.4797   25.4240  H     
36   H        42.1997   -0.9855   23.7851  H     
37   H        44.0606   -1.2112   25.4842  H     
38   H        44.4948   -0.1942   24.1061  H     
39   H        44.0086    2.8577   26.1779  H     
40   H        44.4120    2.3706   24.5212  H     
41   H        42.0700    3.1854   24.6802  H     
42   H        41.7032    2.0257   25.9690  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4456
  Crash		| -0.8573
  Polar		| 4.6478
  FragIndex	| 1
  FragRMSD	| 0.611

@<TRIPOS>MOLECULE
BindingDB_50292722
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.7119    2.5355   24.3296  O     
2    C        40.6226    1.1111   24.1097  C     
3    C        39.2910    0.5459   24.6473  C     
4    C        38.6573   -0.5625   23.7536  C     
5    O        38.4135   -1.7477   24.5268  O     
6    C        37.3048    0.0839   23.3424  C     
7    O        36.2049   -0.8218   23.2144  O     
8    C        37.0597    1.1143   24.4640  C     
9    O        38.3565    1.6292   24.7526  O     
10   N        36.1311    2.1841   24.1380  N     
11   C        35.0073    2.4165   24.8474  C     
12   O        34.6180    1.6894   25.7502  O     
13   N        34.2635    3.4948   24.5987  N     
14   C        34.5726    4.3464   23.6203  C     
15   C        35.6677    4.1289   22.8504  C     
16   C        36.4428    3.0547   23.1237  C     
17   P        38.5329   -3.1526   23.8862  P     
18   O        37.3243   -3.9786   24.3550  O     
19   O        39.7148   -3.8253   24.3605  O     
20   O        38.5092   -3.1689   22.3506  O     
21   O        33.8695    5.3387   23.4611  O     
22   H        41.2875    2.6684   25.1438  H     
23   H        40.6939    0.9191   23.0276  H     
24   H        41.4850    0.6220   24.5961  H     
25   H        39.4661    0.1733   25.6553  H     
26   H        39.2859   -0.7442   22.8794  H     
27   H        37.4420    0.6005   22.3749  H     
28   H        35.5374   -0.3322   22.6927  H     
29   H        36.7102    0.5590   25.3413  H     
30   H        33.4822    3.6727   25.1498  H     
31   H        35.8956    4.7563   22.1145  H     
32   H        37.2666    2.9092   22.5759  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    5   17 1
     8    6    7 1
     9    6    8 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   16 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 1
    18   14   21 2
    19   15   16 2
    20   17   18 1
    21   17   19 2
    22   17   20 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30    8   29 1
    31   13   30 1
    32   15   31 1
    33   16   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.1952
  Crash		| -0.6649
  Polar		| 4.7024
  FragIndex	| 1
  FragRMSD	| 0.678

@<TRIPOS>MOLECULE
BindingDB_50292723
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        41.0361    2.2494   25.9925  O     
2    C        40.7768    1.4869   24.8151  C     
3    C        39.4061    0.7771   24.9147  C     
4    C        38.9865   -0.0101   23.6586  C     
5    O        39.6132   -1.2956   23.6139  O     
6    C        37.4412   -0.0586   23.7679  C     
7    O        36.9578   -1.3026   24.3466  O     
8    C        37.1264    1.0973   24.7660  C     
9    O        38.3677    1.7453   25.0845  O     
10   N        36.1893    2.1057   24.2955  N     
11   C        35.0145    2.3565   24.9191  C     
12   O        34.5694    1.6698   25.8271  O     
13   N        34.2838    3.4112   24.5569  N     
14   C        34.6516    4.2101   23.5594  C     
15   O        33.9486    5.1750   23.2839  O     
16   C        35.7828    3.9533   22.8564  C     
17   C        36.5541    2.9152   23.2523  C     
18   P        36.6590   -2.5066   23.3996  P     
19   O        36.6105   -3.8007   24.2364  O     
20   O        35.2716   -2.3476   22.7614  O     
21   O        37.6670   -2.6591   22.3784  O     
22   H        41.9247    2.6522   25.8319  H     
23   H        40.7890    2.1565   23.9547  H     
24   H        41.5666    0.7454   24.6951  H     
25   H        39.4158    0.1196   25.7920  H     
26   H        39.2688    0.5564   22.7705  H     
27   H        39.3989   -1.6482   22.7132  H     
28   H        36.9900    0.1592   22.7802  H     
29   H        36.7853    0.6540   25.7131  H     
30   H        33.4672    3.6121   25.0455  H     
31   H        36.0655    4.5260   22.1008  H     
32   H        37.4137    2.7593   22.7698  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    6    7 1
     8    6    8 1
     9    7   18 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 2
    18   14   16 1
    19   16   17 2
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29    6   28 1
    30    8   29 1
    31   13   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7166
  Crash		| -0.6965
  Polar		| 7.1184
  FragIndex	| 1
  FragRMSD	| 0.512

@<TRIPOS>MOLECULE
BindingDB_50292724
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7561    4.3910   23.0789  C     
2    C        36.5767    3.3773   23.4128  C     
3    N        36.2093    2.4346   24.3328  N     
4    C        35.0120    2.5696   24.9474  C     
5    N        34.2096    3.5834   24.6258  N     
6    C        34.5476    4.4748   23.6984  C     
7    O        33.7561    5.3601   23.4117  O     
8    O        34.5791    1.7792   25.7755  O     
9    C        37.0481    1.2670   24.5499  C     
10   O        38.4241    1.5375   24.8307  O     
11   C        39.1496    0.3198   24.5690  C     
12   C        38.3258   -0.5416   23.5606  C     
13   C        37.1098    0.3599   23.3097  C     
14   O        37.2725    1.0597   22.0809  O     
15   O        37.9163   -1.8118   24.1312  O     
16   C        40.5767    0.7060   24.1057  C     
17   O        40.6386    2.0472   23.6256  O     
18   P        37.1019   -2.8209   23.2465  P     
19   O        36.8644   -4.0635   24.1224  O     
20   O        35.6958   -2.3658   22.7643  O     
21   O        37.8684   -3.2927   22.1221  O     
22   H        36.0316    5.0621   22.3990  H     
23   H        37.4569    3.3189   22.9520  H     
24   H        33.3544    3.6733   25.0750  H     
25   H        36.6738    0.6827   25.4017  H     
26   H        39.2467   -0.2227   25.5113  H     
27   H        38.8974   -0.7047   22.6404  H     
28   H        36.2021   -0.2174   23.2586  H     
29   H        36.3652    1.1547   21.7248  H     
30   H        41.2654    0.6221   24.9492  H     
31   H        40.9142    0.0259   23.3207  H     
32   H        40.1138    2.0531   22.7967  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   15   18 1
    19   16   17 1
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    5   24 1
    26    9   25 1
    27   11   26 1
    28   12   27 1
    29   13   28 1
    30   14   29 1
    31   16   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6678
  Crash		| -0.9301
  Polar		| 5.7555
  FragIndex	| 1
  FragRMSD	| 1.069

@<TRIPOS>MOLECULE
BindingDB_50331792
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        39.5885   -1.0804   23.4400  O     
2    C        39.1507    0.2785   23.5294  C     
3    C        37.6253    0.4216   23.3223  C     
4    C        39.3765    0.8681   24.9396  C     
5    C        37.1529    1.2867   24.5233  C     
6    O        38.3423    1.8448   25.0983  O     
7    C        40.6795    1.5191   25.1701  C     
8    O        41.0429    1.7244   26.4594  O     
9    N        36.2263    2.3743   24.2236  N     
10   C        35.0412    2.5086   24.8582  C     
11   N        34.2677    3.5635   24.6153  N     
12   C        34.6081    4.5006   23.7350  C     
13   C        35.8098    4.4264   23.0734  C     
14   C        36.5981    3.3588   23.3474  C     
15   O        34.6168    1.7216   25.6962  O     
16   O        33.8282    5.4347   23.5839  O     
17   C        36.2320    5.4791   22.1505  C     
18   O        41.1268    2.4424   24.2853  O     
19   H        39.3666   -1.3536   22.5234  H     
20   H        39.6740    0.8744   22.7697  H     
21   H        37.4252    0.9054   22.3566  H     
22   H        37.1169   -0.5550   23.3273  H     
23   H        39.2411    0.0750   25.6866  H     
24   H        36.7398    0.5965   25.2711  H     
25   H        33.4406    3.6709   25.1075  H     
26   H        37.4865    3.3069   22.9071  H     
27   H        35.4895    5.5949   21.3583  H     
28   H        37.1919    5.2667   21.6723  H     
29   H        36.3180    6.4259   22.6940  H     
@<TRIPOS>BOND
     1    2    1 1
     2    2    3 1
     3    2    4 1
     4    3    5 1
     5    4    6 1
     6    4    7 1
     7    5    6 1
     8    5    9 1
     9    7    8 1
    10    7   18 2
    11    9   10 1
    12    9   14 1
    13   10   11 1
    14   10   15 2
    15   11   12 1
    16   12   13 1
    17   12   16 2
    18   13   14 2
    19   13   17 1
    20    1   19 1
    21    2   20 1
    22    3   21 1
    23    3   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
    30   17   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.0823
  Crash		| -0.4560
  Polar		| 3.1500
  FragIndex	| 1
  FragRMSD	| 0.410

@<TRIPOS>MOLECULE
BindingDB_50342006
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.6640   -0.1209   23.2495  C     
2    C        37.1892   -0.1690   23.6958  C     
3    C        37.0775    1.0363   24.6711  C     
4    O        38.4033    1.5797   24.8311  O     
5    C        39.3604    0.5786   24.4374  C     
6    N        36.1699    2.0981   24.2447  N     
7    O        36.8765   -1.3955   24.3681  O     
8    O        39.2356   -1.3969   22.9489  O     
9    C        40.7892    1.1391   24.1150  C     
10   N        40.9057    2.6039   24.3878  N     
11   C        40.4090    3.4676   23.2694  C     
12   C        40.2051    4.9179   23.7707  C     
13   C        41.5008    5.5013   24.4295  C     
14   C        42.1196    4.4762   25.4329  C     
15   C        42.2592    3.0592   24.8329  C     
16   C        41.2397    6.8028   25.0933  C     
17   O        42.1384    7.3169   25.9653  O     
18   O        40.2629    7.6409   24.6549  O     
19   C        36.5049    2.8953   23.1831  C     
20   C        35.7752    3.9767   22.8499  C     
21   C        34.6564    4.2539   23.5715  C     
22   N        34.2907    3.4394   24.5619  N     
23   C        35.0158    2.3725   24.9014  C     
24   O        34.5790    1.6914   25.8207  O     
25   O        33.9768    5.2350   23.3236  O     
26   H        38.7405    0.5079   22.3559  H     
27   H        36.5241   -0.0691   22.8290  H     
28   H        36.8065    0.6548   25.6615  H     
29   H        39.4454   -0.1369   25.2685  H     
30   H        36.9121   -2.0806   23.6695  H     
31   H        39.2234   -1.8936   23.7941  H     
32   H        41.4956    0.5770   24.7372  H     
33   H        41.0753    0.9317   23.0748  H     
34   H        40.2893    2.7749   25.1874  H     
35   H        41.1014    3.4510   22.4162  H     
36   H        39.4291    3.0969   22.9093  H     
37   H        39.9159    5.5446   22.9164  H     
38   H        39.3860    4.9224   24.5001  H     
39   H        42.2359    5.6838   23.6318  H     
40   H        43.1085    4.8184   25.7510  H     
41   H        41.4809    4.4056   26.3208  H     
42   H        42.6628    2.3986   25.6086  H     
43   H        42.9630    3.0716   23.9901  H     
44   H        37.3039    2.6747   22.6202  H     
45   H        36.0488    4.5534   22.0884  H     
46   H        33.4892    3.6509   25.0667  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    8 1
     4    2    3 1
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    4    5 1
     9    5    9 1
    10    6   19 1
    11    6   23 1
    12    9   10 1
    13   10   11 1
    14   10   15 1
    15   11   12 1
    16   12   13 1
    17   13   14 1
    18   13   16 1
    19   14   15 1
    20   16   17 1
    21   16   18 2
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   25 2
    26   22   23 1
    27   23   24 2
    28    1   26 1
    29    2   27 1
    30    3   28 1
    31    5   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   19   44 1
    47   20   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2588
  Crash		| -1.2575
  Polar		| 6.3648
  FragIndex	| 1
  FragRMSD	| 0.327

@<TRIPOS>MOLECULE
BindingDB_50342010
 68 72 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.5619   -0.5097   23.5025  C     
2    C        38.6994   -0.0223   24.4437  C     
3    C        39.4611    1.2501   24.0086  C     
4    C        40.8984    0.9930   24.5205  C     
5    C        40.8821   -0.4569   25.0531  C     
6    O        39.6937   -1.0498   24.5059  O     
7    N        42.1033   -1.1821   24.7401  N     
8    C        43.2838   -0.8360   25.2989  C     
9    O        43.4060    0.0829   26.0994  O     
10   N        44.3928   -1.5048   24.9757  N     
11   C        44.3764   -2.5101   24.1024  C     
12   O        45.4276   -3.0743   23.8330  O     
13   C        43.2065   -2.8776   23.5072  C     
14   C        42.0865   -2.1984   23.8221  C     
15   P        37.6368    3.0916   24.0919  P     
16   O        37.7713    4.5162   24.2957  O     
17   O        38.9919    2.4971   24.5745  O     
18   O        34.0923    2.1686   25.5492  O     
19   O        37.4450    2.8422   22.5805  O     
20   O        36.5072    2.4801   24.9796  O     
21   P        35.0685    2.9855   24.6736  P     
22   O        34.6628    2.8420   23.2920  O     
23   O        34.8986    4.4632   25.1078  O     
24   O        36.9880   -1.6826   24.1288  O     
25   P        36.5139   -2.8441   23.2100  P     
26   O        37.5827   -3.0883   22.1068  O     
27   O        35.2393   -2.5155   22.6355  O     
28   O        36.3688   -4.0544   24.1431  O     
29   O        38.9046   -7.4811   22.8282  O     
30   C        38.3618   -6.1626   23.0082  C     
31   C        38.7280   -5.2436   21.8156  C     
32   C        37.5734   -4.3230   21.3525  C     
33   C        37.9671   -4.0756   19.8929  C     
34   O        38.9146   -3.0120   19.7541  O     
35   C        38.6015   -5.4321   19.4727  C     
36   O        39.1559   -6.0025   20.6726  O     
37   N        37.6879   -6.3399   18.8166  N     
38   C        37.2564   -6.2363   17.5410  C     
39   N        36.4473   -7.2561   17.2062  N     
40   C        36.3816   -8.0508   18.2803  C     
41   C        35.7118   -9.2625   18.5209  C     
42   N        34.9131   -9.8173   17.6005  N     
43   N        35.8952   -9.8654   19.7273  N     
44   C        36.6875   -9.3304   20.6916  C     
45   N        37.3180   -8.1392   20.4769  N     
46   C        37.1705   -7.5004   19.2899  C     
47   H        36.7840    0.2473   23.4273  H     
48   H        37.9850   -0.6695   22.4973  H     
49   H        38.2839    0.1320   25.4470  H     
50   H        39.4968    1.3235   22.9151  H     
51   H        41.6129    1.1064   23.7036  H     
52   H        41.1798    1.6791   25.3216  H     
53   H        40.7214   -0.4436   26.1399  H     
54   H        45.2342   -1.2434   25.3859  H     
55   H        43.1845   -3.6139   22.8375  H     
56   H        41.2532   -2.4475   23.3473  H     
57   H        39.6255   -7.3589   22.1685  H     
58   H        37.2725   -6.2482   23.0993  H     
59   H        38.7613   -5.7413   23.9455  H     
60   H        39.5702   -4.6129   22.1120  H     
61   H        36.6174   -4.8717   21.3686  H     
62   H        37.0881   -3.8166   19.3027  H     
63   H        39.7205   -3.3068   20.2318  H     
64   H        39.4271   -5.2502   18.7773  H     
65   H        37.4946   -5.4767   16.8967  H     
66   H        34.4414  -10.6411   17.7980  H     
67   H        34.7838   -9.3841   16.7451  H     
68   H        36.8034   -9.8079   21.5817  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   24 1
     3    2    3 1
     4    2    6 1
     5    3    4 1
     6    3   17 1
     7    4    5 1
     8    5    6 1
     9    5    7 1
    10    7    8 1
    11    7   14 1
    12    8    9 2
    13    8   10 1
    14   10   11 1
    15   11   12 2
    16   11   13 1
    17   13   14 2
    18   15   16 2
    19   15   17 1
    20   15   19 1
    21   15   20 1
    22   18   21 1
    23   20   21 1
    24   21   22 2
    25   21   23 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   25   28 1
    30   32   26 1
    31   29   30 1
    32   31   30 1
    33   31   32 1
    34   31   36 1
    35   32   33 1
    36   33   34 1
    37   33   35 1
    38   35   36 1
    39   35   37 1
    40   37   38 1
    41   37   46 1
    42   38   39 2
    43   39   40 1
    44   40   41 1
    45   40   46 2
    46   41   42 1
    47   41   43 2
    48   43   44 1
    49   44   45 2
    50   45   46 1
    51    1   47 1
    52    1   48 1
    53    2   49 1
    54    3   50 1
    55    4   51 1
    56    4   52 1
    57    5   53 1
    58   10   54 1
    59   13   55 1
    60   14   56 1
    61   29   57 1
    62   30   58 1
    63   30   59 1
    64   31   60 1
    65   32   61 1
    66   33   62 1
    67   34   63 1
    68   35   64 1
    69   38   65 1
    70   42   66 1
    71   42   67 1
    72   44   68 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3806
  Crash		| -1.8059
  Polar		| 8.2723
  FragIndex	| 1
  FragRMSD	| 1.262