@<TRIPOS>MOLECULE
BindingDB_13014
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.7940   46.5552   17.4763  C     
2    C        28.1725   46.2917   16.2520  C     
3    C        27.9269   44.9609   15.8547  C     
4    C        28.3373   43.8923   16.6863  C     
5    Cl       27.1435   44.7158   14.3678  Cl    
6    Cl       28.0139   42.2901   16.2050  Cl    
7    C        29.2090   45.5045   18.3263  C     
8    C        29.0093   44.1591   17.9156  C     
9    C        29.8655   45.8484   19.6178  C     
10   C        29.4667   43.0512   18.8079  C     
11   C        29.9299   44.6594   20.6081  C     
12   N        30.3632   43.4308   19.9249  N     
13   H        28.9451   47.5301   17.7459  H     
14   H        27.9107   47.0830   15.6560  H     
15   H        30.8770   46.2053   19.4109  H     
16   H        29.3150   46.6551   20.1080  H     
17   H        28.5808   42.5727   19.2298  H     
18   H        30.0153   42.3173   18.2201  H     
19   H        30.6257   44.8811   21.4204  H     
20   H        28.9400   44.4922   21.0429  H     
21   H        30.3867   42.6681   20.6149  H     
22   H        31.3091   43.5775   19.5631  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    7 2
     3    2    3 2
     4    3    4 1
     5    3    5 1
     6    4    6 1
     7    4    8 2
     8    7    8 1
     9    7    9 1
    10    8   10 1
    11    9   11 1
    12   10   12 1
    13   11   12 1
    14    1   13 1
    15    2   14 1
    16    9   15 1
    17    9   16 1
    18   10   17 1
    19   10   18 1
    20   11   19 1
    21   11   20 1
    22   12   21 1
    23   12   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8821
  Crash		| -0.6362
  Polar		| 1.8388
  FragIndex	| 1
  FragRMSD	| 0.703

@<TRIPOS>MOLECULE
BindingDB_14061
 25 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.3747   46.3830   16.9410  C     
2    C        28.3893   46.1363   15.9802  C     
3    C        27.8556   44.8448   15.8417  C     
4    C        28.2467   43.8238   16.7395  C     
5    C        29.1913   44.0818   17.7849  C     
6    C        29.8062   45.3675   17.8314  C     
7    C        30.9714   45.6567   18.7087  C     
8    C        29.4940   42.9858   18.7700  C     
9    C        30.0161   44.3893   20.7794  C     
10   C        30.6370   45.6939   20.2194  C     
11   N        30.3417   43.1980   19.9697  N     
12   Cl       27.5733   42.2724   16.5275  Cl    
13   Cl       26.7978   44.5917   14.5336  Cl    
14   H        29.8010   47.3145   16.9510  H     
15   H        28.1030   46.8965   15.3525  H     
16   H        31.7441   44.9097   18.5163  H     
17   H        31.4247   46.6127   18.4506  H     
18   H        28.5414   42.6298   19.1601  H     
19   H        29.9536   42.1658   18.2166  H     
20   H        30.4007   44.2208   21.7863  H     
21   H        28.9311   44.4946   20.8633  H     
22   H        31.5683   45.8997   20.7596  H     
23   H        29.9551   46.5288   20.4184  H     
24   H        30.2246   42.3798   20.5758  H     
25   H        31.3284   43.2388   19.6901  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    3    4 1
     5    3   13 1
     6    4    5 2
     7    4   12 1
     8    5    6 1
     9    5    8 1
    10    6    7 1
    11    7   10 1
    12    8   11 1
    13    9   10 1
    14    9   11 1
    15    1   14 1
    16    2   15 1
    17    7   16 1
    18    7   17 1
    19    8   18 1
    20    8   19 1
    21    9   20 1
    22    9   21 1
    23   10   22 1
    24   10   23 1
    25   11   24 1
    26   11   25 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4025
  Crash		| -1.1991
  Polar		| 1.8069
  FragIndex	| 1
  FragRMSD	| 0.960

@<TRIPOS>MOLECULE
BindingDB_50028901
 28 29 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.8044   44.2741   17.8968  C     
2    C        28.2455   43.9542   16.6255  C     
3    N        29.8592   43.6317   20.1451  N     
4    C        29.0816   43.2025   18.9194  C     
5    C        28.9735   45.6423   18.2421  C     
6    C        27.9215   44.9818   15.7066  C     
7    C        28.6434   46.6541   17.3202  C     
8    C        28.1270   46.3237   16.0628  C     
9    C        29.5704   46.0557   19.5323  C     
10   Cl       27.9879   42.3277   16.1875  Cl    
11   C        29.3937   44.9663   20.6161  C     
12   Cl       27.2843   44.6813   14.1703  Cl    
13   C        31.3609   43.4829   20.0777  C     
14   C        32.0841   43.7996   18.7385  C     
15   H        29.5714   42.9867   20.9082  H     
16   H        28.1036   42.8353   19.2631  H     
17   H        29.5811   42.3440   18.4604  H     
18   H        28.7729   47.6372   17.5576  H     
19   H        27.8887   47.0896   15.4170  H     
20   H        30.6229   46.3094   19.4172  H     
21   H        29.0625   46.9574   19.9013  H     
22   H        28.3278   44.8902   20.8835  H     
23   H        29.9112   45.2720   21.5354  H     
24   H        31.8466   44.1173   20.8393  H     
25   H        31.5802   42.4465   20.3288  H     
26   H        31.8763   43.0459   17.9823  H     
27   H        33.1805   43.8289   18.8626  H     
28   H        31.7421   44.7830   18.3837  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1    5 1
     4    2    6 1
     5    2   10 1
     6    3    4 1
     7    3   11 1
     8    3   13 1
     9    5    7 2
    10    5    9 1
    11    6    8 2
    12    6   12 1
    13    7    8 1
    14    9   11 1
    15   13   14 1
    16    3   15 1
    17    4   16 1
    18    4   17 1
    19    7   18 1
    20    8   19 1
    21    9   20 1
    22    9   21 1
    23   11   22 1
    24   11   23 1
    25   13   24 1
    26   13   25 1
    27   14   26 1
    28   14   27 1
    29   14   28 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1648
  Crash		| -2.3820
  Polar		| 2.5916
  FragIndex	| 1
  FragRMSD	| 0.932

@<TRIPOS>MOLECULE
BindingDB_50028905
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.2097   44.2331   17.2810  C     
2    C        28.3896   43.8030   16.1863  C     
3    N        30.3996   43.8196   19.5461  N     
4    C        29.5659   43.3061   18.3973  C     
5    C        29.6787   45.5670   17.3062  C     
6    C        28.0034   44.7361   15.1879  C     
7    C        29.2612   46.4815   16.3118  C     
8    C        28.4010   46.0752   15.2752  C     
9    C        30.5534   46.0842   18.3607  C     
10   Cl       27.8983   42.1830   16.0412  Cl    
11   C        31.2589   44.9860   19.1816  C     
12   Cl       27.0486   44.3251   13.8405  Cl    
13   C        29.7454   43.9002   20.8908  C     
14   C        31.2423   50.8791   22.5860  C     
15   C        30.8214   49.7413   21.7127  C     
16   C        32.3564   51.6840   22.2366  C     
17   C        30.5323   51.2085   23.7697  C     
18   C        28.7396   45.0668   21.1636  C     
19   C        30.2055   48.5297   22.4830  C     
20   C        30.0888   47.2324   21.6255  C     
21   C        29.1929   46.1053   22.2270  C     
22   C        30.9470   52.2683   24.5994  C     
23   C        32.7633   52.7541   23.0528  C     
24   C        32.0636   53.0434   24.2399  C     
25   H        31.0830   43.0669   19.6971  H     
26   H        28.6420   42.8578   18.7805  H     
27   H        30.1437   42.4927   17.9603  H     
28   H        29.5739   47.4533   16.3226  H     
29   H        28.1163   46.7684   14.5645  H     
30   H        31.3221   46.7149   17.9245  H     
31   H        29.8912   46.7046   18.9617  H     
32   H        31.7298   45.4302   20.0612  H     
33   H        32.0821   44.5894   18.5780  H     
34   H        29.2296   42.9542   21.0622  H     
35   H        30.5458   43.9047   21.6408  H     
36   H        30.0815   50.1291   21.0042  H     
37   H        31.6690   49.3793   21.1279  H     
38   H        32.8787   51.4927   21.3785  H     
39   H        29.7113   50.6717   24.0505  H     
40   H        28.5601   45.6439   20.2568  H     
41   H        27.7849   44.6406   21.4783  H     
42   H        30.8052   48.3383   23.3718  H     
43   H        29.2068   48.8229   22.8087  H     
44   H        29.7019   47.5003   20.6544  H     
45   H        31.1028   46.8524   21.4671  H     
46   H        28.2847   46.5627   22.6386  H     
47   H        29.7327   45.6227   23.0484  H     
48   H        30.4323   52.4789   25.4598  H     
49   H        33.5721   53.3181   22.7906  H     
50   H        32.3655   53.8161   24.8408  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1    5 1
     4    2    6 1
     5    2   10 1
     6    3    4 1
     7    3   11 1
     8    3   13 1
     9    5    7 2
    10    5    9 1
    11    6    8 2
    12    6   12 1
    13    7    8 1
    14    9   11 1
    15   13   18 1
    16   14   15 1
    17   14   16 2
    18   14   17 1
    19   15   19 1
    20   16   23 1
    21   17   22 2
    22   18   21 1
    23   19   20 1
    24   20   21 1
    25   22   24 1
    26   23   24 2
    27    3   25 1
    28    4   26 1
    29    4   27 1
    30    7   28 1
    31    8   29 1
    32    9   30 1
    33    9   31 1
    34   11   32 1
    35   11   33 1
    36   13   34 1
    37   13   35 1
    38   15   36 1
    39   15   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   20   45 1
    48   21   46 1
    49   21   47 1
    50   22   48 1
    51   23   49 1
    52   24   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2953
  Crash		| -4.4121
  Polar		| 0.0794
  FragIndex	| 1
  FragRMSD	| 0.921

@<TRIPOS>MOLECULE
BindingDB_50028906
 57 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.1892   44.2837   17.1517  C     
2    C        29.7274   52.0002   21.0709  C     
3    C        29.2980   52.9399   20.0830  C     
4    C        28.4248   43.7648   16.0770  C     
5    N        29.9218   44.3439   19.5078  N     
6    N        29.9511   49.6321   21.8539  N     
7    C        29.9749   50.5825   20.7054  C     
8    C        29.5127   43.4749   18.3708  C     
9    C        29.9385   52.4260   22.4079  C     
10   C        29.6290   45.6323   17.0857  C     
11   C        28.9788   54.2721   20.4568  C     
12   C        27.9957   44.6220   15.0294  C     
13   C        29.1536   46.4908   16.0766  C     
14   C        29.6290   53.7628   22.7716  C     
15   C        29.1363   54.6714   21.8034  C     
16   C        28.3262   45.9923   15.0568  C     
17   C        30.5774   46.1959   18.0723  C     
18   C        30.4599   51.4984   23.4508  C     
19   Cl       28.0272   42.1149   16.0114  Cl    
20   Cl       29.1732   52.5032   18.4290  Cl    
21   C        31.0927   45.1864   19.1199  C     
22   C        30.8828   50.0934   22.9281  C     
23   Cl       28.4003   55.4349   19.3512  Cl    
24   Cl       27.0872   44.0882   13.6946  Cl    
25   C        30.0025   43.6988   20.8501  C     
26   C        30.0530   48.1802   21.4374  C     
27   C        29.3979   47.2131   22.4886  C     
28   C        29.9929   44.7171   22.0118  C     
29   C        28.9141   45.8403   21.9378  C     
30   H        29.1521   45.0005   19.5786  H     
31   H        29.0165   49.7477   22.2522  H     
32   H        29.1788   50.2690   20.0203  H     
33   H        30.9452   50.5357   20.1992  H     
34   H        28.5955   42.9456   18.6635  H     
35   H        30.2682   42.7256   18.1458  H     
36   H        29.4362   47.4819   16.0650  H     
37   H        29.7461   54.0767   23.7258  H     
38   H        28.9053   55.6255   22.0919  H     
39   H        28.0228   46.6363   14.3091  H     
40   H        31.4284   46.6215   17.5435  H     
41   H        30.0444   46.9969   18.5849  H     
42   H        31.3177   51.9584   23.9473  H     
43   H        29.6720   51.3721   24.1973  H     
44   H        31.4869   45.7786   19.9507  H     
45   H        31.8930   44.5654   18.6892  H     
46   H        30.8625   49.3956   23.7776  H     
47   H        31.9094   50.1289   22.5465  H     
48   H        29.1261   43.0553   20.9558  H     
49   H        30.8834   43.0578   20.9028  H     
50   H        29.6140   47.9836   20.4465  H     
51   H        31.1109   47.9148   21.3580  H     
52   H        30.1221   47.0156   23.2760  H     
53   H        28.5454   47.6959   22.9716  H     
54   H        29.8626   44.1696   22.9487  H     
55   H        30.9802   45.1673   22.0818  H     
56   H        28.0447   45.5132   22.5111  H     
57   H        28.5682   46.0070   20.9173  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   25 1
    14    6    7 1
    15    6   22 1
    16    6   26 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   29 1
    32   28   29 1
    33    5   30 1
    34    6   31 1
    35    7   32 1
    36    7   33 1
    37    8   34 1
    38    8   35 1
    39   13   36 1
    40   14   37 1
    41   15   38 1
    42   16   39 1
    43   17   40 1
    44   17   41 1
    45   18   42 1
    46   18   43 1
    47   21   44 1
    48   21   45 1
    49   22   46 1
    50   22   47 1
    51   25   48 1
    52   25   49 1
    53   26   50 1
    54   26   51 1
    55   27   52 1
    56   27   53 1
    57   28   54 1
    58   28   55 1
    59   29   56 1
    60   29   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.0537
  Crash		| -8.7302
  Polar		| 0.9996
  FragIndex	| 1
  FragRMSD	| 1.114

@<TRIPOS>MOLECULE
BindingDB_50028908
 54 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.7844   44.5644   17.6779  C     
2    C        29.3855   51.8087   21.0003  C     
3    C        28.9243   52.3739   19.7765  C     
4    C        27.8129   44.1035   16.7486  C     
5    N        29.8554   44.6567   20.0276  N     
6    N        29.9311   49.8141   22.4558  N     
7    C        29.8459   50.3891   21.0693  C     
8    C        28.9356   43.9659   19.0375  C     
9    C        29.4089   52.6088   22.1777  C     
10   C        29.6172   45.6475   17.3205  C     
11   C        28.4217   53.6997   19.7534  C     
12   C        27.6039   44.8208   15.5477  C     
13   C        29.3482   46.4014   16.1703  C     
14   C        28.9008   53.9276   22.1374  C     
15   C        28.3949   54.4603   20.9395  C     
16   C        28.3404   45.9944   15.2905  C     
17   C        30.8800   45.8243   18.0401  C     
18   C        29.9555   52.0975   23.4659  C     
19   Cl       26.9504   42.6665   17.0389  Cl    
20   Cl       28.9552   51.4608   18.3338  Cl    
21   C        30.6173   45.8473   19.5416  C     
22   C        30.6838   50.7309   23.3615  C     
23   Cl       27.8218   54.4443   18.3498  Cl    
24   Cl       26.5353   44.2954   14.3480  Cl    
25   C        29.2147   44.8255   21.4021  C     
26   C        30.4307   48.3963   22.4939  C     
27   C        29.3273   47.3160   22.2675  C     
28   C        29.8356   45.8439   22.4111  C     
29   H        30.6040   43.9652   20.1769  H     
30   H        28.9773   49.7799   22.8200  H     
31   H        29.1116   49.7912   20.5273  H     
32   H        30.8131   50.3114   20.5562  H     
33   H        27.9160   43.8984   19.4375  H     
34   H        29.2893   42.9363   18.9197  H     
35   H        29.9386   47.1991   15.9234  H     
36   H        28.9058   54.5097   22.9862  H     
37   H        28.0113   55.4087   20.9380  H     
38   H        28.1978   46.5250   14.4266  H     
39   H        31.4704   44.9348   17.8481  H     
40   H        31.4514   46.6907   17.7195  H     
41   H        30.6660   52.8252   23.8710  H     
42   H        29.1274   52.0098   24.1790  H     
43   H        30.1127   46.7662   19.8155  H     
44   H        31.6089   45.8291   20.0018  H     
45   H        30.7370   50.3049   24.3703  H     
46   H        31.7080   50.8807   22.9969  H     
47   H        28.1290   45.0359   21.3455  H     
48   H        29.3107   43.8268   21.8593  H     
49   H        31.2234   48.2713   21.7502  H     
50   H        30.8747   48.1810   23.4707  H     
51   H        28.5124   47.4801   22.9776  H     
52   H        28.9011   47.4592   21.2706  H     
53   H        29.6099   45.5202   23.4304  H     
54   H        30.9157   45.8050   22.2950  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   25 1
    14    6    7 1
    15    6   22 1
    16    6   26 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   28 1
    32    5   29 1
    33    6   30 1
    34    7   31 1
    35    7   32 1
    36    8   33 1
    37    8   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   16   38 1
    42   17   39 1
    43   17   40 1
    44   18   41 1
    45   18   42 1
    46   21   43 1
    47   21   44 1
    48   22   45 1
    49   22   46 1
    50   25   47 1
    51   25   48 1
    52   26   49 1
    53   26   50 1
    54   27   51 1
    55   27   52 1
    56   28   53 1
    57   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.2273
  Crash		| -8.0606
  Polar		| 0.9057
  FragIndex	| 1
  FragRMSD	| 1.388

@<TRIPOS>MOLECULE
BindingDB_50028910
 60 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.1495   52.1000   20.4814  C     
2    C        28.9575   44.3280   16.9771  C     
3    C        28.3212   43.7518   15.8450  C     
4    C        28.5303   52.5286   19.2694  C     
5    N        30.1297   50.3264   21.9729  N     
6    N        29.6753   44.3297   19.3855  N     
7    C        29.1985   43.5376   18.2085  C     
8    C        29.8762   50.7944   20.5743  C     
9    C        29.3535   45.6920   16.9458  C     
10   C        29.0963   52.9479   21.6225  C     
11   C        28.0362   44.5674   14.7226  C     
12   C        27.8264   53.7614   19.2229  C     
13   C        28.3873   54.1683   21.5623  C     
14   C        28.9903   46.5009   15.8566  C     
15   C        28.3386   45.9397   14.7471  C     
16   C        27.7591   54.5649   20.3719  C     
17   C        29.7521   52.5810   22.9055  C     
18   C        30.1642   46.3066   18.0231  C     
19   Cl       28.6092   51.5670   17.8689  Cl    
20   Cl       27.9058   42.1055   15.8227  Cl    
21   C        30.7619   51.4189   22.7647  C     
22   C        30.7580   45.2738   19.0027  C     
23   Cl       27.3298   43.9499   13.3109  Cl    
24   Cl       27.0492   54.3328   17.8235  Cl    
25   C        30.8064   48.9832   22.0563  C     
26   C        29.9980   43.5067   20.5927  C     
27   C        30.1644   44.4342   21.8270  C     
28   C        29.9455   47.7974   21.5084  C     
29   C        29.2845   46.8295   22.5455  C     
30   C        28.9492   45.3755   22.0763  C     
31   H        29.2108   50.2019   22.3946  H     
32   H        28.8749   44.9162   19.6408  H     
33   H        28.2319   43.1110   18.4767  H     
34   H        29.9013   42.7319   17.9872  H     
35   H        29.2716   50.0299   20.0903  H     
36   H        30.8242   50.8828   20.0354  H     
37   H        28.3395   54.7837   22.3769  H     
38   H        29.2549   47.4900   15.8378  H     
39   H        28.1192   46.5380   13.9421  H     
40   H        27.2683   55.4599   20.3419  H     
41   H        30.2728   53.4467   23.3276  H     
42   H        28.9704   52.2898   23.6120  H     
43   H        31.0012   46.8482   17.5793  H     
44   H        29.5382   47.0173   18.5721  H     
45   H        31.0211   51.0908   23.7735  H     
46   H        31.6703   51.7836   22.2742  H     
47   H        31.1795   45.8114   19.8529  H     
48   H        31.5765   44.7226   18.5313  H     
49   H        31.7710   49.0084   21.5371  H     
50   H        31.0078   48.7650   23.0999  H     
51   H        29.2129   42.7681   20.8023  H     
52   H        30.9296   42.9470   20.4406  H     
53   H        30.3039   43.8185   22.7161  H     
54   H        31.0706   45.0197   21.6954  H     
55   H        29.1222   48.2348   20.9421  H     
56   H        30.5462   47.2139   20.8051  H     
57   H        29.8775   46.7850   23.4689  H     
58   H        28.3163   47.2776   22.8252  H     
59   H        28.2991   45.4032   21.1946  H     
60   H        28.3278   44.9094   22.8528  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   25 1
    14    6    7 1
    15    6   22 1
    16    6   26 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   30 1
    32   28   29 1
    33   29   30 1
    34    5   31 1
    35    6   32 1
    36    7   33 1
    37    7   34 1
    38    8   35 1
    39    8   36 1
    40   13   37 1
    41   14   38 1
    42   15   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   18   43 1
    47   18   44 1
    48   21   45 1
    49   21   46 1
    50   22   47 1
    51   22   48 1
    52   25   49 1
    53   25   50 1
    54   26   51 1
    55   26   52 1
    56   27   53 1
    57   27   54 1
    58   28   55 1
    59   28   56 1
    60   29   57 1
    61   29   58 1
    62   30   59 1
    63   30   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.3675
  Crash		| -9.3771
  Polar		| 1.5048
  FragIndex	| 1
  FragRMSD	| 1.261

@<TRIPOS>MOLECULE
BindingDB_50028911
 66 69 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.9808   44.1997   18.0540  C     
2    C        28.5483   55.8555   22.5247  C     
3    C        28.8797   56.5593   23.7178  C     
4    C        28.0515   43.9426   17.0071  C     
5    N        29.5342   44.2423   20.5068  N     
6    N        28.9288   54.0312   20.8065  N     
7    C        29.2272   54.5700   22.1721  C     
8    C        29.0509   43.4214   19.3354  C     
9    C        27.5024   56.3460   21.6950  C     
10   C        29.9251   45.2434   17.8867  C     
11   C        28.1891   57.7500   24.0514  C     
12   C        27.9755   44.8234   15.8962  C     
13   C        29.8001   46.1502   16.8135  C     
14   C        26.8459   57.5481   22.0320  C     
15   C        27.1816   58.2381   23.2024  C     
16   C        28.8105   45.9544   15.8380  C     
17   C        31.1373   45.2454   18.7375  C     
18   C        27.0783   55.6323   20.4623  C     
19   Cl       27.0785   42.5493   17.0425  Cl    
20   Cl       30.0723   55.9626   24.7785  Cl    
21   C        30.8423   44.9171   20.2150  C     
22   C        27.4832   54.1419   20.4545  C     
23   Cl       28.5087   58.6414   25.4618  Cl    
24   Cl       26.9379   44.5708   14.5766  Cl    
25   C        29.5313   52.6837   20.5379  C     
26   C        28.4977   45.1744   21.0788  C     
27   C        28.9944   46.1661   22.1978  C     
28   C        28.9897   51.4901   21.3933  C     
29   C        30.0393   50.8275   22.3344  C     
30   C        30.9147   49.7202   21.6673  C     
31   C        30.6813   48.2524   22.1498  C     
32   C        29.3207   47.6236   21.7098  C     
33   H        29.6952   43.5718   21.2705  H     
34   H        29.4022   54.6646   20.1616  H     
35   H        30.3071   54.7212   22.2170  H     
36   H        28.9561   53.8454   22.9408  H     
37   H        28.0757   42.9976   19.5877  H     
38   H        29.7344   42.5813   19.1868  H     
39   H        30.4686   46.9198   16.6965  H     
40   H        26.1029   57.9211   21.4340  H     
41   H        26.6822   59.1007   23.4309  H     
42   H        28.7605   46.5994   15.0443  H     
43   H        31.7960   44.4663   18.3558  H     
44   H        31.6796   46.1903   18.6614  H     
45   H        25.9943   55.6847   20.3570  H     
46   H        27.5258   56.1382   19.6007  H     
47   H        31.6443   44.2974   20.6140  H     
48   H        30.8908   45.8667   20.7175  H     
49   H        27.2973   53.7397   19.4552  H     
50   H        26.8609   53.5912   21.1654  H     
51   H        29.3788   52.4492   19.4772  H     
52   H        30.6163   52.7715   20.6578  H     
53   H        28.0291   45.7331   20.2645  H     
54   H        27.7125   44.5564   21.5234  H     
55   H        28.2190   46.2337   22.9667  H     
56   H        29.8700   45.7319   22.6863  H     
57   H        28.1578   51.8253   22.0141  H     
58   H        28.5740   50.7411   20.7208  H     
59   H        30.6876   51.6194   22.7237  H     
60   H        29.5266   50.3991   23.1998  H     
61   H        30.7984   49.7586   20.5790  H     
62   H        31.9604   49.9571   21.8739  H     
63   H        31.5385   47.6519   21.7784  H     
64   H        30.7201   48.2385   23.2393  H     
65   H        29.2714   47.6792   20.6197  H     
66   H        28.5278   48.2621   22.0951  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   26 1
    14    6    7 1
    15    6   22 1
    16    6   25 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   32 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35   31   32 1
    36    5   33 1
    37    6   34 1
    38    7   35 1
    39    7   36 1
    40    8   37 1
    41    8   38 1
    42   13   39 1
    43   14   40 1
    44   15   41 1
    45   16   42 1
    46   17   43 1
    47   17   44 1
    48   18   45 1
    49   18   46 1
    50   21   47 1
    51   21   48 1
    52   22   49 1
    53   22   50 1
    54   25   51 1
    55   25   52 1
    56   26   53 1
    57   26   54 1
    58   27   55 1
    59   27   56 1
    60   28   57 1
    61   28   58 1
    62   29   59 1
    63   29   60 1
    64   30   61 1
    65   30   62 1
    66   31   63 1
    67   31   64 1
    68   32   65 1
    69   32   66 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5669
  Crash		| -5.4861
  Polar		| 1.9419
  FragIndex	| 1
  FragRMSD	| 1.286

@<TRIPOS>MOLECULE
BindingDB_50028912
 35 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.0760   44.2533   17.4208  C     
2    C        28.1490   43.8727   16.4110  C     
3    N        30.4474   43.7498   19.5445  N     
4    C        29.4235   43.3179   18.5286  C     
5    C        29.7030   45.5272   17.3476  C     
6    C        27.8274   44.7766   15.3693  C     
7    C        29.3184   46.4395   16.3381  C     
8    C        29.9276   44.0165   20.9295  C     
9    C        28.3882   46.0652   15.3584  C     
10   C        30.7864   45.9211   18.2807  C     
11   C        31.4451   44.7069   18.9903  C     
12   Cl       27.4319   42.3290   16.4257  Cl    
13   Cl       26.8099   44.3563   14.0831  Cl    
14   C        29.6674   45.4087   21.3974  C     
15   C        30.6764   46.3969   21.2860  C     
16   C        28.4806   45.7514   22.0918  C     
17   C        28.3286   47.0291   22.6707  C     
18   C        30.5093   47.6919   21.8086  C     
19   C        29.3393   47.9999   22.5185  C     
20   H        31.0017   42.8992   19.6805  H     
21   H        28.4850   43.0336   19.0181  H     
22   H        29.8234   42.4117   18.0687  H     
23   H        29.7529   47.3662   16.2763  H     
24   H        29.0233   43.4198   21.0645  H     
25   H        30.6430   43.5744   21.6259  H     
26   H        28.1480   46.7320   14.6200  H     
27   H        31.5719   46.4460   17.7331  H     
28   H        30.3735   46.6350   18.9848  H     
29   H        32.1619   45.0322   19.7426  H     
30   H        32.0292   44.1537   18.2520  H     
31   H        31.5551   46.1831   20.8205  H     
32   H        27.7313   45.0658   22.2106  H     
33   H        27.4793   47.2585   23.1905  H     
34   H        31.2434   48.3967   21.6952  H     
35   H        29.2312   48.9285   22.9377  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1    5 1
     4    2    6 1
     5    2   12 1
     6    3    4 1
     7    3    8 1
     8    3   11 1
     9    5    7 2
    10    5   10 1
    11    6    9 2
    12    6   13 1
    13    7    9 1
    14    8   14 1
    15   10   11 1
    16   14   15 2
    17   14   16 1
    18   15   18 1
    19   16   17 2
    20   17   19 1
    21   18   19 2
    22    3   20 1
    23    4   21 1
    24    4   22 1
    25    7   23 1
    26    8   24 1
    27    8   25 1
    28    9   26 1
    29   10   27 1
    30   10   28 1
    31   11   29 1
    32   11   30 1
    33   15   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   19   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.3909
  Crash		| -5.5097
  Polar		| 0.1164
  FragIndex	| 1
  FragRMSD	| 0.970

@<TRIPOS>MOLECULE
BindingDB_50028913
 31 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.6400   44.3251   18.0299  C     
2    C        28.1846   43.8467   16.7652  C     
3    N        29.6685   43.9322   20.3130  N     
4    C        28.7920   43.4166   19.2107  C     
5    C        28.9113   45.7125   18.1882  C     
6    C        28.0680   44.7362   15.6668  C     
7    C        28.7644   46.5816   17.0835  C     
8    C        28.3534   46.0978   15.8376  C     
9    C        29.3898   46.2973   19.4707  C     
10   Cl       27.8052   42.2002   16.5324  Cl    
11   C        29.2969   45.3336   20.6755  C     
12   Cl       27.5689   44.2449   14.1159  Cl    
13   C        31.1387   43.6600   20.1612  C     
14   C        31.7888   43.8481   18.7607  C     
15   C        33.3118   43.5391   18.7559  C     
16   H        29.4090   43.3849   21.1432  H     
17   H        27.7978   43.2371   19.6289  H     
18   H        29.1762   42.4450   18.8995  H     
19   H        28.9772   47.5857   17.1776  H     
20   H        28.2596   46.7523   15.0564  H     
21   H        30.4302   46.6118   19.3445  H     
22   H        28.8089   47.1928   19.7025  H     
23   H        28.2685   45.3361   21.0490  H     
24   H        29.9191   45.7039   21.4916  H     
25   H        31.6862   44.2682   20.8820  H     
26   H        31.2878   42.6120   20.4489  H     
27   H        31.3011   43.1742   18.0518  H     
28   H        31.6440   44.8741   18.4145  H     
29   H        33.8441   44.2954   19.3431  H     
30   H        33.7032   43.5575   17.7286  H     
31   H        33.5271   42.5465   19.1734  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1    5 1
     4    2    6 1
     5    2   10 1
     6    3    4 1
     7    3   11 1
     8    3   13 1
     9    5    7 2
    10    5    9 1
    11    6    8 2
    12    6   12 1
    13    7    8 1
    14    9   11 1
    15   13   14 1
    16   14   15 1
    17    3   16 1
    18    4   17 1
    19    4   18 1
    20    7   19 1
    21    8   20 1
    22    9   21 1
    23    9   22 1
    24   11   23 1
    25   11   24 1
    26   13   25 1
    27   13   26 1
    28   14   27 1
    29   14   28 1
    30   15   29 1
    31   15   30 1
    32   15   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6542
  Crash		| -3.0626
  Polar		| 2.7773
  FragIndex	| 1
  FragRMSD	| 1.043

@<TRIPOS>MOLECULE
BindingDB_50028914
 63 66 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.1748   52.7063   19.1826  C     
2    C        29.0561   44.3868   17.1857  C     
3    C        28.3421   43.7507   16.1349  C     
4    C        28.3913   52.5989   17.9952  C     
5    N        30.9671   51.8993   20.7704  N     
6    N        29.9043   44.6470   19.4869  N     
7    C        29.3906   43.6817   18.4685  C     
8    C        30.0726   51.5916   19.6100  C     
9    C        29.4757   45.7369   17.0073  C     
10   C        29.0482   53.8661   20.0083  C     
11   C        27.9512   44.5133   14.9944  C     
12   C        27.5523   53.6753   17.5946  C     
13   C        28.2202   54.9287   19.5781  C     
14   C        29.0021   46.4933   15.9205  C     
15   C        28.2450   45.8884   14.9176  C     
16   C        27.4872   54.8409   18.3873  C     
17   C        29.7492   53.9934   21.3134  C     
18   C        30.4390   46.3958   17.9148  C     
19   Cl       28.4237   51.1771   17.0435  Cl    
20   Cl       28.0007   42.0805   16.2046  Cl    
21   C        30.2550   52.6327   21.8569  C     
22   C        31.0618   45.4072   18.9186  C     
23   Cl       27.1829   43.8360   13.6446  Cl    
24   Cl       26.5952   53.6324   16.1891  Cl    
25   C        31.8724   50.7760   21.2029  C     
26   C        30.0760   44.1423   20.8815  C     
27   C        29.6012   45.2155   21.9096  C     
28   C        31.3141   49.3367   21.3309  C     
29   C        30.2966   49.1289   22.4957  C     
30   C        29.7322   47.6866   22.7017  C     
31   C        30.0481   46.6607   21.5961  C     
32   H        31.6110   52.5971   20.4037  H     
33   H        29.1502   45.3379   19.5670  H     
34   H        28.4763   43.2288   18.8634  H     
35   H        30.1164   42.8864   18.2792  H     
36   H        29.4302   50.7299   19.8385  H     
37   H        30.7228   51.3217   18.7646  H     
38   H        28.1255   55.7742   20.1445  H     
39   H        29.2798   47.4683   15.8282  H     
40   H        27.9730   46.4374   14.0924  H     
41   H        26.8945   55.6309   18.0952  H     
42   H        30.5960   54.6693   21.1691  H     
43   H        29.0744   54.4299   22.0590  H     
44   H        31.2518   46.8495   17.3313  H     
45   H        29.8842   47.1699   18.4536  H     
46   H        29.3890   52.0731   22.2032  H     
47   H        30.9151   52.8170   22.7079  H     
48   H        31.6282   45.9715   19.6500  H     
49   H        31.7707   44.7332   18.4284  H     
50   H        32.6706   50.7345   20.4528  H     
51   H        32.3432   51.0633   22.1481  H     
52   H        29.4723   43.2423   21.0545  H     
53   H        31.1188   43.8741   21.0768  H     
54   H        28.5126   45.1953   21.9701  H     
55   H        29.9893   44.9369   22.8934  H     
56   H        30.8119   49.0527   20.3948  H     
57   H        32.1726   48.6385   21.4481  H     
58   H        30.7765   49.4362   23.4263  H     
59   H        29.4506   49.7960   22.3181  H     
60   H        30.1562   47.2933   23.6187  H     
61   H        28.6336   47.7200   22.8194  H     
62   H        31.1236   46.6162   21.4772  H     
63   H        29.5826   47.0520   20.6789  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    8 1
     3    1   10 1
     4    2    3 2
     5    2    7 1
     6    2    9 1
     7    3   11 1
     8    3   20 1
     9    4   12 1
    10    4   19 1
    11    5    8 1
    12    5   21 1
    13    5   25 1
    14    6    7 1
    15    6   22 1
    16    6   26 1
    17    9   14 2
    18    9   18 1
    19   10   13 2
    20   10   17 1
    21   11   15 2
    22   11   23 1
    23   12   16 2
    24   12   24 1
    25   13   16 1
    26   14   15 1
    27   17   21 1
    28   18   22 1
    29   25   28 1
    30   26   27 1
    31   27   31 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35    5   32 1
    36    6   33 1
    37    7   34 1
    38    7   35 1
    39    8   36 1
    40    8   37 1
    41   13   38 1
    42   14   39 1
    43   15   40 1
    44   16   41 1
    45   17   42 1
    46   17   43 1
    47   18   44 1
    48   18   45 1
    49   21   46 1
    50   21   47 1
    51   22   48 1
    52   22   49 1
    53   25   50 1
    54   25   51 1
    55   26   52 1
    56   26   53 1
    57   27   54 1
    58   27   55 1
    59   28   56 1
    60   28   57 1
    61   29   58 1
    62   29   59 1
    63   30   60 1
    64   30   61 1
    65   31   62 1
    66   31   63 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.6771
  Crash		| -8.9814
  Polar		| 0.1302
  FragIndex	| 1
  FragRMSD	| 1.243

@<TRIPOS>MOLECULE
BindingDB_50029099
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        29.0494   44.1476   17.8668  C     
2    C        28.3444   43.8519   16.6634  C     
3    C        29.2711   45.5034   18.2375  C     
4    C        28.8127   46.5361   17.3816  C     
5    C        27.9092   44.8965   15.8171  C     
6    C        28.1396   46.2314   16.1862  C     
7    N        30.4604   43.4122   19.8423  N     
8    C        29.5024   43.0477   18.7738  C     
9    Cl       28.0207   42.2413   16.2106  Cl    
10   Cl       29.0076   48.1874   17.7160  Cl    
11   Cl       27.1141   44.6277   14.3458  Cl    
12   C        30.0169   45.8445   19.4878  C     
13   C        30.1336   44.6825   20.5066  C     
14   H        27.8356   46.9958   15.5715  H     
15   H        30.4635   42.6657   20.5523  H     
16   H        31.3989   43.4958   19.4350  H     
17   H        28.6207   42.6069   19.2347  H     
18   H        30.0043   42.2819   18.1855  H     
19   H        31.0215   46.1757   19.2090  H     
20   H        29.5183   46.6619   20.0085  H     
21   H        29.1888   44.5649   21.0495  H     
22   H        30.9159   44.9055   21.2385  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    8 1
     4    2    5 1
     5    2    9 1
     6    3    4 2
     7    3   12 1
     8    4    6 1
     9    4   10 1
    10    5    6 2
    11    5   11 1
    12    7    8 1
    13    7   13 1
    14   12   13 1
    15    6   14 1
    16    7   15 1
    17    7   16 1
    18    8   17 1
    19    8   18 1
    20   12   19 1
    21   12   20 1
    22   13   21 1
    23   13   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2314
  Crash		| -2.2035
  Polar		| 1.5359
  FragIndex	| 1
  FragRMSD	| 0.706

@<TRIPOS>MOLECULE
BindingDB_50029101
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.9354   44.5528   15.8271  C     
2    C        28.1468   45.9295   16.0578  C     
3    C        29.1198   44.0296   17.9219  C     
4    C        28.4109   43.6030   16.7653  C     
5    C        28.8048   46.3641   17.2302  C     
6    C        29.2858   45.4190   18.1799  C     
7    N        30.5875   43.5098   19.9202  N     
8    Cl       27.1256   44.0365   14.4128  Cl    
9    Cl       27.6059   47.0539   14.8980  Cl    
10   Cl       28.1175   41.9468   16.4989  Cl    
11   Cl       29.0045   48.0341   17.4996  Cl    
12   C        29.6441   43.0217   18.8930  C     
13   C        29.9789   45.8739   19.4280  C     
14   C        30.1561   44.7833   20.5138  C     
15   H        30.6437   42.8075   20.6661  H     
16   H        31.5119   43.6359   19.4977  H     
17   H        28.7911   42.5699   19.4039  H     
18   H        30.1738   42.2333   18.3610  H     
19   H        30.9595   46.2724   19.1526  H     
20   H        29.4063   46.6819   19.8916  H     
21   H        29.2081   44.6303   21.0403  H     
22   H        30.8989   45.1075   21.2436  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1    8 1
     4    2    5 1
     5    2    9 1
     6    3    4 2
     7    3    6 1
     8    3   12 1
     9    4   10 1
    10    5    6 2
    11    5   11 1
    12    6   13 1
    13    7   12 1
    14    7   14 1
    15   13   14 1
    16    7   15 1
    17    7   16 1
    18   12   17 1
    19   12   18 1
    20   13   19 1
    21   13   20 1
    22   14   21 1
    23   14   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.9303
  Crash		| -4.1708
  Polar		| 1.0184
  FragIndex	| 1
  FragRMSD	| 0.818

@<TRIPOS>MOLECULE
BindingDB_50029108
 22 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.3415   43.7027   16.7834  C     
2    C        27.9480   44.7086   15.8588  C     
3    C        28.9653   44.0670   18.0119  C     
4    C        28.1753   46.0619   16.1631  C     
5    C        29.1424   45.4408   18.3266  C     
6    C        28.7761   46.4245   17.3853  C     
7    N        30.2495   43.5116   20.1009  N     
8    Cl       27.2089   44.2953   14.3769  Cl    
9    Cl       28.0510   42.0636   16.4119  Cl    
10   Cl       27.7497   47.2992   15.0970  Cl    
11   C        29.4004   43.0315   18.9911  C     
12   C        29.7328   45.8851   19.6233  C     
13   C        29.7654   44.7714   20.6965  C     
14   H        28.9586   47.4121   17.5929  H     
15   H        30.2775   42.7854   20.8289  H     
16   H        31.1985   43.6619   19.7561  H     
17   H        28.5052   42.5759   19.4172  H     
18   H        29.9806   42.2654   18.4808  H     
19   H        30.7496   46.2386   19.4311  H     
20   H        29.1516   46.7168   20.0247  H     
21   H        28.7618   44.6232   21.1088  H     
22   H        30.4319   45.0617   21.5116  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    9 1
     4    2    4 2
     5    2    8 1
     6    3    5 1
     7    3   11 1
     8    4    6 1
     9    4   10 1
    10    5    6 2
    11    5   12 1
    12    7   11 1
    13    7   13 1
    14   12   13 1
    15    6   14 1
    16    7   15 1
    17    7   16 1
    18   11   17 1
    19   11   18 1
    20   12   19 1
    21   12   20 1
    22   13   21 1
    23   13   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5860
  Crash		| -3.1644
  Polar		| 2.0410
  FragIndex	| 1
  FragRMSD	| 0.607