@<TRIPOS>MOLECULE
BindingDB_17446
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.2077   32.3897   24.9273  C     
2    Cl       15.4613   31.7107   26.5391  Cl    
3    C        15.2989   31.4494   23.8252  C     
4    O        15.6953   31.8949   22.7497  O     
5    N        14.9390   30.1768   23.9516  N     
6    C        14.9889   29.1960   23.0191  C     
7    O        14.4641   28.0071   23.3926  O     
8    O        15.5467   29.3274   21.7827  O     
9    C        15.5613   28.3440   20.7316  C     
10   C        16.8898   27.5395   20.7274  C     
11   C        18.0982   28.3793   20.2608  C     
12   C        15.2567   29.0231   19.3633  C     
13   O        14.1342   29.9324   19.4510  O     
14   C        12.8930   29.4321   19.9742  C     
15   C        16.1491   30.4179   17.3728  C     
16   O        15.0602   31.3648   17.3869  O     
17   C        16.1670   29.4972   16.1184  C     
18   C        16.3614   31.9253   17.1482  C     
19   C        16.4659   29.8404   18.7948  C     
20   C        16.4636   32.6058   15.7625  C     
21   C        17.7577   32.3252   15.1555  C     
22   C        18.8161   33.1641   15.0510  C     
23   C        20.0380   32.6525   14.4209  C     
24   C        18.7741   34.5370   15.5534  C     
25   C        17.7895   29.0174   18.8855  C     
26   C        18.9613   29.2347   17.9346  C     
27   O        18.0543   28.1293   17.7856  O     
28   H        14.2194   32.8592   24.9149  H     
29   H        15.9556   33.1761   24.7958  H     
30   H        14.5779   29.9125   24.8187  H     
31   H        14.7613   27.6119   20.9149  H     
32   H        17.0793   27.1470   21.7314  H     
33   H        16.7776   26.6831   20.0538  H     
34   H        18.2976   29.1740   20.9876  H     
35   H        18.9831   27.7363   20.2182  H     
36   H        15.0166   28.2221   18.6575  H     
37   H        12.1320   30.1931   19.7999  H     
38   H        12.9619   29.2555   21.0473  H     
39   H        12.5867   28.5127   19.4679  H     
40   H        16.1482   28.4402   16.3987  H     
41   H        17.0830   29.6754   15.5447  H     
42   H        15.3021   29.6935   15.4799  H     
43   H        16.7139   32.5040   18.0047  H     
44   H        16.6090   30.6827   19.4818  H     
45   H        15.6761   32.2473   15.0917  H     
46   H        16.2939   33.6770   15.8919  H     
47   H        17.8725   31.3929   14.8158  H     
48   H        20.4058   31.7796   14.9705  H     
49   H        20.8477   33.3859   14.3932  H     
50   H        19.8298   32.3509   13.3890  H     
51   H        18.0141   35.1012   15.0139  H     
52   H        19.7236   35.0610   15.4333  H     
53   H        18.5306   34.5303   16.6159  H     
54   H        18.8708   29.9654   17.1361  H     
55   H        19.9549   28.9181   18.2487  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 2
     4    3    5 am
     5    5    6 am
     6    6    7 2
     7    6    8 1
     8    9    8 1
     9    9   10 1
    10    9   12 1
    11   10   11 1
    12   11   25 1
    13   12   13 1
    14   12   19 1
    15   13   14 1
    16   15   16 1
    17   15   17 1
    18   15   18 1
    19   15   19 1
    20   16   18 1
    21   18   20 1
    22   19   25 1
    23   20   21 1
    24   21   22 2
    25   22   23 1
    26   22   24 1
    27   25   26 1
    28   25   27 1
    29   26   27 1
    30    1   28 1
    31    1   29 1
    32    5   30 1
    33    9   31 1
    34   10   32 1
    35   10   33 1
    36   11   34 1
    37   11   35 1
    38   12   36 1
    39   14   37 1
    40   14   38 1
    41   14   39 1
    42   17   40 1
    43   17   41 1
    44   17   42 1
    45   18   43 1
    46   19   44 1
    47   20   45 1
    48   20   46 1
    49   21   47 1
    50   23   48 1
    51   23   49 1
    52   23   50 1
    53   24   51 1
    54   24   52 1
    55   24   53 1
    56   26   54 1
    57   26   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2442
  Crash		| -1.5649
  Polar		| 1.0875
  FragIndex	| 1
  FragRMSD	| 0.815

@<TRIPOS>MOLECULE
BindingDB_36588
 55 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.6180   28.5680   18.2664  C     
2    C        17.5880   27.3621   19.2400  C     
3    C        17.1393   27.8617   20.6275  C     
4    C        15.7196   28.5174   20.5851  C     
5    C        15.2616   29.0528   19.1817  C     
6    C        16.4444   29.6053   18.3077  C     
7    O        18.2990   28.3112   17.0206  O     
8    O        14.2277   30.0599   19.3067  O     
9    O        15.6454   29.5477   21.5962  O     
10   C        18.9931   29.1574   17.9546  C     
11   C        15.9526   30.0092   16.8686  C     
12   C        15.9020   31.4657   16.3846  C     
13   C        16.3732   32.7230   17.1497  C     
14   C        17.8247   32.8734   17.2708  C     
15   C        18.6462   33.6248   16.4944  C     
16   C        20.0681   33.6638   16.8386  C     
17   C        18.1685   34.3547   15.3257  C     
18   C        13.0413   29.6703   20.0284  C     
19   C        15.2274   29.4027   22.8866  C     
20   O        14.8524   28.1844   23.3347  O     
21   N        15.1439   30.4149   23.7862  N     
22   C        15.4232   31.7016   23.5884  C     
23   C        15.2671   32.6994   24.6278  C     
24   O        15.7888   32.1122   22.4907  O     
25   Cl       15.5031   32.1348   26.2908  Cl    
26   O        16.9862   30.5836   16.0527  O     
27   C        15.2239   28.9451   16.0137  C     
28   H        16.8600   26.6375   18.8648  H     
29   H        18.5530   26.8677   19.3085  H     
30   H        17.1393   27.0150   21.3259  H     
31   H        17.8736   28.5845   20.9948  H     
32   H        15.0105   27.7197   20.8437  H     
33   H        14.8546   28.1997   18.6323  H     
34   H        16.8188   30.4921   18.8252  H     
35   H        19.0650   30.1856   17.5717  H     
36   H        19.8983   28.6582   18.3214  H     
37   H        15.2665   31.6461   15.5194  H     
38   H        15.9461   33.5963   16.6559  H     
39   H        15.9397   32.7040   18.1513  H     
40   H        18.2566   32.3096   17.9828  H     
41   H        20.1956   34.0367   17.8601  H     
42   H        20.6535   34.3124   16.1817  H     
43   H        20.4981   32.6587   16.7806  H     
44   H        17.6364   33.6778   14.6548  H     
45   H        18.9767   34.8129   14.7553  H     
46   H        17.4970   35.1506   15.6448  H     
47   H        12.5868   28.7774   19.5902  H     
48   H        12.3165   30.4855   19.9667  H     
49   H        13.2535   29.4837   21.0851  H     
50   H        14.8379   30.1709   24.6773  H     
51   H        15.9811   33.5135   24.4644  H     
52   H        14.2551   33.1147   24.5623  H     
53   H        15.7554   27.9930   16.1002  H     
54   H        15.1835   29.2154   14.9529  H     
55   H        14.1936   28.8123   16.3690  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   10 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4    9 1
     9    5    6 1
    10    5    8 1
    11    6   11 1
    12    7   10 1
    13    8   18 1
    14    9   19 1
    15   11   12 1
    16   11   26 1
    17   11   27 1
    18   12   13 1
    19   12   26 1
    20   13   14 1
    21   14   15 2
    22   15   16 1
    23   15   17 1
    24   19   20 2
    25   19   21 am
    26   21   22 am
    27   22   23 1
    28   22   24 2
    29   23   25 1
    30    2   28 1
    31    2   29 1
    32    3   30 1
    33    3   31 1
    34    4   32 1
    35    5   33 1
    36    6   34 1
    37   10   35 1
    38   10   36 1
    39   12   37 1
    40   13   38 1
    41   13   39 1
    42   14   40 1
    43   16   41 1
    44   16   42 1
    45   16   43 1
    46   17   44 1
    47   17   45 1
    48   17   46 1
    49   18   47 1
    50   18   48 1
    51   18   49 1
    52   21   50 1
    53   23   51 1
    54   23   52 1
    55   27   53 1
    56   27   54 1
    57   27   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8070
  Crash		| -2.6852
  Polar		| 0.9264
  FragIndex	| 1
  FragRMSD	| 1.317

@<TRIPOS>MOLECULE
BindingDB_36589
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.5037   28.4807   18.6878  C     
2    C        17.4389   27.3836   19.7887  C     
3    C        16.8688   27.9707   21.1019  C     
4    C        15.6652   28.7722   20.9068  C     
5    C        15.1604   29.0720   19.5555  C     
6    C        16.3403   29.5472   18.6157  C     
7    O        18.0769   27.9947   17.4624  O     
8    O        14.0987   30.0631   19.5340  O     
9    C        18.9034   28.8830   18.2275  C     
10   C        15.8630   29.8727   17.1329  C     
11   C        15.8383   31.2899   16.5088  C     
12   C        16.4807   32.5913   17.0481  C     
13   C        17.9402   32.6419   17.0575  C     
14   C        18.7208   33.5389   16.4167  C     
15   C        20.0839   33.7421   16.9065  C     
16   C        18.2344   34.3095   15.2830  C     
17   C        12.8321   29.6834   20.1155  C     
18   O        16.8808   30.3567   16.2413  O     
19   C        15.0658   28.7847   16.3661  C     
20   O        15.2497   29.3908   21.8794  O     
21   O        16.8078   30.7426   19.2510  O     
22   H        16.7747   26.5903   19.4396  H     
23   H        18.4164   26.9350   19.9864  H     
24   H        16.6559   27.1538   21.7930  H     
25   H        17.6411   28.5992   21.5553  H     
26   H        14.7675   28.1309   19.1521  H     
27   H        19.0538   29.8321   17.7138  H     
28   H        19.7752   28.3701   18.6373  H     
29   H        15.1849   31.4071   15.6431  H     
30   H        16.0572   33.4486   16.5198  H     
31   H        16.2007   32.7093   18.0900  H     
32   H        18.3820   32.0849   17.7595  H     
33   H        20.0539   34.0295   17.9586  H     
34   H        20.6137   34.5338   16.3778  H     
35   H        20.6588   32.8208   16.8107  H     
36   H        17.9772   33.6251   14.4702  H     
37   H        18.9761   35.0201   14.9072  H     
38   H        17.3487   34.8838   15.5578  H     
39   H        12.4675   28.7432   19.6953  H     
40   H        12.1046   30.4657   19.8924  H     
41   H        12.9031   29.5844   21.1987  H     
42   H        15.4881   27.8001   16.5724  H     
43   H        15.0823   28.9388   15.2826  H     
44   H        14.0295   28.8013   16.7002  H     
45   H        17.1836   30.4792   20.1170  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1    9 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   20 2
     9    5    6 1
    10    5    8 1
    11    6   10 1
    12    6   21 1
    13    7    9 1
    14    8   17 1
    15   10   11 1
    16   10   18 1
    17   10   19 1
    18   11   12 1
    19   11   18 1
    20   12   13 1
    21   13   14 2
    22   14   15 1
    23   14   16 1
    24    2   22 1
    25    2   23 1
    26    3   24 1
    27    3   25 1
    28    5   26 1
    29    9   27 1
    30    9   28 1
    31   11   29 1
    32   12   30 1
    33   12   31 1
    34   13   32 1
    35   15   33 1
    36   15   34 1
    37   15   35 1
    38   16   36 1
    39   16   37 1
    40   16   38 1
    41   17   39 1
    42   17   40 1
    43   17   41 1
    44   19   42 1
    45   19   43 1
    46   19   44 1
    47   21   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4764
  Crash		| -2.4493
  Polar		| 0.0001
  FragIndex	| 1
  FragRMSD	| 1.162

@<TRIPOS>MOLECULE
BindingDB_36591
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.2327   28.7770   18.1812  C     
2    C        17.4988   27.5057   19.0264  C     
3    C        17.0851   27.8163   20.4806  C     
4    C        15.5880   28.2342   20.6100  C     
5    C        14.8817   28.6706   19.2711  C     
6    C        15.7939   29.4107   18.2160  C     
7    O        17.7583   28.6869   16.8437  O     
8    O        13.6812   29.4456   19.5046  O     
9    C        18.4658   29.5519   17.7335  C     
10   C        15.8057   30.9761   18.3545  C     
11   C        16.3071   31.9045   17.2342  C     
12   C        16.6525   31.5832   15.7555  C     
13   C        18.0611   31.7186   15.4012  C     
14   C        18.8187   32.8395   15.3211  C     
15   C        20.1671   32.7301   14.7536  C     
16   C        18.3510   34.1799   15.6639  C     
17   C        12.5921   28.8124   20.2012  C     
18   O        14.9137   31.6484   17.4587  O     
19   C        15.7031   31.5998   19.7668  C     
20   O        15.4617   29.2362   21.6192  O     
21   H        16.8998   26.6781   18.6350  H     
22   H        18.5512   27.2017   19.0029  H     
23   H        17.2846   26.9409   21.1082  H     
24   H        17.7265   28.6251   20.8469  H     
25   H        15.0414   27.3660   20.9905  H     
26   H        14.5690   27.7409   18.7760  H     
27   H        15.3410   29.1912   17.2438  H     
28   H        18.3346   30.6236   17.5988  H     
29   H        19.4446   29.1783   18.0367  H     
30   H        16.5398   32.9251   17.5426  H     
31   H        16.3368   30.5604   15.5278  H     
32   H        16.0607   32.2331   15.1083  H     
33   H        18.4902   30.8737   15.0932  H     
34   H        20.7784   32.0818   15.3846  H     
35   H        20.6774   33.6925   14.6696  H     
36   H        20.1187   32.2988   13.7481  H     
37   H        17.4943   34.1844   16.3363  H     
38   H        18.0662   34.7038   14.7493  H     
39   H        19.1597   34.7426   16.1453  H     
40   H        12.8709   28.5305   21.2171  H     
41   H        12.2370   27.9300   19.6626  H     
42   H        11.7776   29.5310   20.2687  H     
43   H        14.6808   31.5222   20.1355  H     
44   H        15.9709   32.6567   19.7767  H     
45   H        16.3688   31.0731   20.4487  H     
46   H        15.8758   28.8605   22.4238  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1    9 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   20 1
     9    5    6 1
    10    5    8 1
    11    6   10 1
    12    7    9 1
    13    8   17 1
    14   10   11 1
    15   10   18 1
    16   10   19 1
    17   11   12 1
    18   11   18 1
    19   12   13 1
    20   13   14 2
    21   14   15 1
    22   14   16 1
    23    2   21 1
    24    2   22 1
    25    3   23 1
    26    3   24 1
    27    4   25 1
    28    5   26 1
    29    6   27 1
    30    9   28 1
    31    9   29 1
    32   11   30 1
    33   12   31 1
    34   12   32 1
    35   13   33 1
    36   15   34 1
    37   15   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   16   39 1
    42   17   40 1
    43   17   41 1
    44   17   42 1
    45   19   43 1
    46   19   44 1
    47   19   45 1
    48   20   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9322
  Crash		| -1.1820
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 1.173

@<TRIPOS>MOLECULE
BindingDB_36595
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.7877   28.9383   18.7318  C     
2    C        18.1194   28.3969   20.1522  C     
3    C        16.9652   27.5388   20.6942  C     
4    C        15.6252   28.3095   20.6772  C     
5    C        15.2703   28.8599   19.2578  C     
6    C        16.4127   29.6816   18.5401  C     
7    O        18.2337   28.1436   17.6215  O     
8    O        14.0806   29.6847   19.3096  O     
9    C        15.9920   30.0052   17.0337  C     
10   C        15.9378   31.4333   16.4301  C     
11   C        16.4647   32.7977   16.9598  C     
12   C        17.9082   32.9485   17.1235  C     
13   C        18.7579   33.7127   16.3983  C     
14   C        20.1465   33.8122   16.8442  C     
15   C        18.3374   34.4222   15.1955  C     
16   C        12.9207   29.1801   19.9907  C     
17   O        17.0142   30.5290   16.1835  O     
18   C        15.2754   28.9129   16.1859  C     
19   O        15.6260   29.3720   21.6549  O     
20   C        19.0682   29.2626   17.9623  C     
21   O        16.5378   30.8635   19.3335  O     
22   C        15.1505   29.3093   22.9295  C     
23   O        14.6667   28.1386   23.4030  O     
24   N        15.1124   30.3574   23.7858  N     
25   C        15.5065   31.6041   23.5732  C     
26   C        15.2873   32.6097   24.5925  C     
27   O        15.9199   31.9694   22.4729  O     
28   Cl       15.5475   32.0202   26.2415  Cl    
29   H        19.0241   27.7780   20.1552  H     
30   H        18.2945   29.2476   20.8141  H     
31   H        16.8726   26.6339   20.0845  H     
32   H        17.1922   27.2257   21.7202  H     
33   H        14.8641   27.5762   20.9520  H     
34   H        15.0657   27.9742   18.6546  H     
35   H        15.3142   31.5162   15.5374  H     
36   H        16.0586   33.5675   16.3054  H     
37   H        16.0132   32.9962   17.9270  H     
38   H        18.2952   32.4529   17.8944  H     
39   H        20.1852   34.2373   17.8529  H     
40   H        20.7673   34.4442   16.2021  H     
41   H        20.6064   32.8196   16.8691  H     
42   H        17.9402   33.7123   14.4695  H     
43   H        19.1509   34.9674   14.7154  H     
44   H        17.5704   35.1527   15.4455  H     
45   H        12.6083   28.2230   19.5698  H     
46   H        12.1117   29.9013   19.8609  H     
47   H        13.0911   29.0713   21.0628  H     
48   H        14.2651   28.7273   16.5658  H     
49   H        15.8564   27.9933   16.2423  H     
50   H        15.1817   29.1786   15.1262  H     
51   H        20.0306   28.9232   18.3423  H     
52   H        19.0955   30.0288   17.1960  H     
53   H        15.6421   31.3279   19.2777  H     
54   H        14.7384   30.1695   24.6627  H     
55   H        15.9505   33.4719   24.4426  H     
56   H        14.2510   32.9695   24.5228  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24   19   22 1
    25   22   23 2
    26   22   24 am
    27   24   25 am
    28   25   26 1
    29   25   27 2
    30   26   28 1
    31    2   29 1
    32    2   30 1
    33    3   31 1
    34    3   32 1
    35    4   33 1
    36    5   34 1
    37   10   35 1
    38   11   36 1
    39   11   37 1
    40   12   38 1
    41   14   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   15   44 1
    47   16   45 1
    48   16   46 1
    49   16   47 1
    50   18   48 1
    51   18   49 1
    52   18   50 1
    53   20   51 1
    54   20   52 1
    55   21   53 1
    56   24   54 1
    57   26   55 1
    58   26   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8858
  Crash		| -2.5701
  Polar		| 0.8043
  FragIndex	| 1
  FragRMSD	| 1.237

@<TRIPOS>MOLECULE
BindingDB_36596
 47 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4987   28.3662   19.0722  C     
2    C        16.1323   27.4626   20.1622  C     
3    C        17.5050   27.9782   20.6155  C     
4    C        18.4428   28.1614   19.4088  C     
5    C        17.9242   29.2577   18.4205  C     
6    C        16.3698   29.2281   18.0739  C     
7    O        14.2719   28.9217   19.5674  O     
8    O        18.6871   29.1465   17.1751  O     
9    C        15.8113   30.7105   17.9202  C     
10   C        16.1045   31.7679   16.8455  C     
11   C        17.4173   31.8126   16.0347  C     
12   C        18.0166   33.1353   16.0596  C     
13   C        19.1734   33.4804   15.4505  C     
14   C        19.6594   34.8437   15.6304  C     
15   C        19.9043   32.5552   14.5962  C     
16   C        20.1216   29.0450   17.2191  C     
17   O        15.0979   30.7838   16.6644  O     
18   C        15.2109   31.4643   19.1629  C     
19   O        18.6299   26.9323   18.6908  O     
20   C        14.1094   27.8613   18.6240  C     
21   O        16.2790   28.4946   16.8405  O     
22   H        15.4791   27.3702   21.0301  H     
23   H        16.2469   26.4606   19.7380  H     
24   H        17.3670   28.9276   21.1482  H     
25   H        17.9443   27.2596   21.3251  H     
26   H        19.4154   28.4605   19.8138  H     
27   H        18.1444   30.2196   18.8901  H     
28   H        15.5876   32.7286   16.9201  H     
29   H        18.1285   31.1293   16.4777  H     
30   H        17.1940   31.5127   15.0073  H     
31   H        17.5460   33.8390   16.5896  H     
32   H        18.8976   35.5596   15.3045  H     
33   H        20.5754   35.0530   15.0633  H     
34   H        19.8806   35.0120   16.6902  H     
35   H        20.0290   31.5902   15.0753  H     
36   H        20.9006   32.9100   14.3397  H     
37   H        19.3519   32.4119   13.6712  H     
38   H        20.5302   28.9892   18.2252  H     
39   H        20.5429   29.9064   16.6965  H     
40   H        20.3994   28.1511   16.6617  H     
41   H        15.5366   32.5093   19.2242  H     
42   H        15.5312   30.9798   20.0890  H     
43   H        14.1211   31.4601   19.1066  H     
44   H        18.9361   26.2460   19.3400  H     
45   H        13.7489   28.1663   17.6518  H     
46   H        13.7490   26.9346   19.0572  H     
47   H        15.4258   28.7159   16.4080  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24    2   22 1
    25    2   23 1
    26    3   24 1
    27    3   25 1
    28    4   26 1
    29    5   27 1
    30   10   28 1
    31   11   29 1
    32   11   30 1
    33   12   31 1
    34   14   32 1
    35   14   33 1
    36   14   34 1
    37   15   35 1
    38   15   36 1
    39   15   37 1
    40   16   38 1
    41   16   39 1
    42   16   40 1
    43   18   41 1
    44   18   42 1
    45   18   43 1
    46   19   44 1
    47   20   45 1
    48   20   46 1
    49   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9993
  Crash		| -1.7730
  Polar		| 0.8297
  FragIndex	| 1
  FragRMSD	| 1.382

@<TRIPOS>MOLECULE
BindingDB_36597
 58 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.7945   28.6016   18.5684  C     
2    C        18.1177   27.9648   19.9514  C     
3    C        16.8768   27.3056   20.5676  C     
4    C        15.6615   28.2637   20.6098  C     
5    C        15.2880   28.8346   19.2061  C     
6    C        16.4993   29.5091   18.4406  C     
7    O        18.2978   27.9619   17.3867  O     
8    O        14.2036   29.7989   19.2418  O     
9    C        16.0521   29.8969   16.9617  C     
10   C        15.9550   31.3416   16.3977  C     
11   C        16.3915   32.7069   17.0104  C     
12   C        17.8433   32.8824   17.1624  C     
13   C        18.6814   33.5586   16.3411  C     
14   C        20.1097   33.5400   16.6645  C     
15   C        18.2124   34.2951   15.1790  C     
16   C        13.0178   29.4999   20.0005  C     
17   O        17.0792   30.4832   16.1464  O     
18   C        15.2564   28.8543   16.1275  C     
19   O        15.8453   29.3757   21.4981  O     
20   C        19.0909   29.0444   17.8870  C     
21   O        16.8047   30.6884   19.1757  O     
22   C        15.2653   29.5361   22.7239  C     
23   O        14.5172   28.5383   23.2742  O     
24   C        15.2764   30.8438   23.4107  C     
25   C        15.6893   32.0268   22.4923  C     
26   C        15.7312   33.3855   23.2536  C     
27   Cl       16.7164   34.5781   22.4000  Cl    
28   H        18.9009   27.2041   19.8600  H     
29   H        18.4697   28.7549   20.6239  H     
30   H        16.6234   26.4151   19.9857  H     
31   H        17.1171   26.9730   21.5820  H     
32   H        14.8138   27.6471   20.9525  H     
33   H        14.9520   27.9747   18.6275  H     
34   H        15.4067   31.4436   15.4585  H     
35   H        15.9677   33.5058   16.3959  H     
36   H        15.9284   32.8619   17.9859  H     
37   H        18.2595   32.3495   17.8886  H     
38   H        20.2698   33.9412   17.6714  H     
39   H        20.7169   34.1290   15.9695  H     
40   H        20.4774   32.5109   16.6297  H     
41   H        17.6554   33.6312   14.5200  H     
42   H        19.0070   34.7423   14.6033  H     
43   H        17.5498   35.0978   15.4949  H     
44   H        12.6624   28.4842   19.8114  H     
45   H        12.2572   30.2185   19.7306  H     
46   H        13.2180   29.6228   21.0610  H     
47   H        15.3112   29.0619   15.0546  H     
48   H        14.2000   28.8611   16.4474  H     
49   H        15.6953   27.8727   16.3151  H     
50   H        19.1040   29.9038   17.2395  H     
51   H        20.0474   28.7336   18.3104  H     
52   H        17.7762   30.7389   19.1543  H     
53   H        14.2548   31.0203   23.7851  H     
54   H        15.9557   30.7934   24.2732  H     
55   H        16.6865   31.8258   22.0748  H     
56   H        14.9698   32.0908   21.6646  H     
57   H        14.7032   33.7789   23.3338  H     
58   H        16.1427   33.2491   24.2693  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1    7 1
     4    1   20 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   19 1
     9    5    6 1
    10    5    8 1
    11    6    9 1
    12    6   21 1
    13    7   20 1
    14    8   16 1
    15    9   10 1
    16    9   17 1
    17    9   18 1
    18   10   11 1
    19   10   17 1
    20   11   12 1
    21   12   13 2
    22   13   14 1
    23   13   15 1
    24   19   22 1
    25   22   23 2
    26   22   24 1
    27   24   25 1
    28   25   26 1
    29   26   27 1
    30    2   28 1
    31    2   29 1
    32    3   30 1
    33    3   31 1
    34    4   32 1
    35    5   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   14   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   15   43 1
    46   16   44 1
    47   16   45 1
    48   16   46 1
    49   18   47 1
    50   18   48 1
    51   18   49 1
    52   20   50 1
    53   20   51 1
    54   21   52 1
    55   24   53 1
    56   24   54 1
    57   25   55 1
    58   25   56 1
    59   26   57 1
    60   26   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0410
  Crash		| -3.1894
  Polar		| 0.9168
  FragIndex	| 1
  FragRMSD	| 1.117

@<TRIPOS>MOLECULE
BindingDB_50131563
 47 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.0498   30.2651   17.3945  C     
2    O        15.0099   31.2604   17.4993  O     
3    C        16.4549   29.6078   18.7705  C     
4    C        16.3302   31.7602   17.2362  C     
5    C        17.6450   28.5679   18.6377  C     
6    C        15.2108   28.9860   19.5053  C     
7    C        16.4165   32.5440   15.9074  C     
8    C        17.6676   32.2254   15.2369  C     
9    C        15.5972   28.3725   20.8966  C     
10   C        18.0191   28.0536   20.0748  C     
11   C        18.7508   33.0280   15.0728  C     
12   C        18.8229   29.1155   17.9762  C     
13   C        16.8131   27.4153   20.8086  C     
14   C        15.9031   29.3804   16.1252  C     
15   O        19.9166   28.5386   18.0179  O     
16   O        17.1882   27.4560   17.8453  O     
17   O        14.1962   30.0089   19.6532  O     
18   O        15.8414   29.4032   21.8577  O     
19   C        19.9193   32.4735   14.3920  C     
20   C        18.7834   34.4086   15.5590  C     
21   C        12.8896   29.5968   20.0925  C     
22   H        16.8025   30.4170   19.4299  H     
23   H        16.7224   32.2867   18.1119  H     
24   H        14.8231   28.1740   18.8792  H     
25   H        15.5908   32.3039   15.2405  H     
26   H        16.3210   33.6045   16.1382  H     
27   H        17.7264   31.2911   14.8827  H     
28   H        14.7520   27.7871   21.2726  H     
29   H        18.8013   27.2891   20.0066  H     
30   H        18.4030   28.8788   20.6906  H     
31   H        18.7926   30.0244   17.5722  H     
32   H        17.1199   27.1119   21.8195  H     
33   H        16.5142   26.5038   20.2790  H     
34   H        15.3034   28.4955   16.3489  H     
35   H        16.8863   29.0655   15.7742  H     
36   H        15.4138   29.9127   15.3132  H     
37   H        17.5165   26.6467   18.2911  H     
38   H        16.6231   29.9044   21.5377  H     
39   H        20.2785   31.5895   14.9236  H     
40   H        20.7527   33.1767   14.3288  H     
41   H        19.6529   32.1857   13.3727  H     
42   H        18.0005   34.9916   15.0676  H     
43   H        19.7345   34.9078   15.3597  H     
44   H        18.6221   34.4294   16.6401  H     
45   H        12.5255   28.7376   19.5248  H     
46   H        12.2002   30.4233   19.9345  H     
47   H        12.8975   29.3527   21.1561  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    4 1
     4    1   14 1
     5    4    2 1
     6    3    5 1
     7    3    6 1
     8    4    7 1
     9    5   10 1
    10    5   12 1
    11    5   16 1
    12    6    9 1
    13    6   17 1
    14    7    8 1
    15    8   11 2
    16    9   13 1
    17    9   18 1
    18   10   13 1
    19   11   19 1
    20   11   20 1
    21   12   15 2
    22   17   21 1
    23    3   22 1
    24    4   23 1
    25    6   24 1
    26    7   25 1
    27    7   26 1
    28    8   27 1
    29    9   28 1
    30   10   29 1
    31   10   30 1
    32   12   31 1
    33   13   32 1
    34   13   33 1
    35   14   34 1
    36   14   35 1
    37   14   36 1
    38   16   37 1
    39   18   38 1
    40   19   39 1
    41   19   40 1
    42   19   41 1
    43   20   42 1
    44   20   43 1
    45   20   44 1
    46   21   45 1
    47   21   46 1
    48   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8064
  Crash		| -1.0225
  Polar		| 1.2338
  FragIndex	| 1
  FragRMSD	| 0.145

@<TRIPOS>MOLECULE
BindingDB_50137403
 52 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.2244   30.3142   17.3079  C     
2    O        15.3128   31.4253   17.3096  O     
3    C        16.4963   29.7056   18.7339  C     
4    C        16.6918   31.7498   17.0672  C     
5    C        17.8017   28.8575   18.8513  C     
6    O        18.1161   27.9968   17.7447  O     
7    C        15.0534   29.2340   22.9295  C     
8    N        14.9771   30.2856   23.7786  N     
9    C        15.2721   28.9002   19.2949  C     
10   C        19.0087   29.1012   17.9548  C     
11   C        15.2777   31.5521   23.5460  C     
12   C        15.5590   28.2553   20.6828  C     
13   O        15.5947   29.2835   21.6909  O     
14   C        16.9734   32.3378   15.6549  C     
15   C        17.7753   33.5526   15.7345  C     
16   C        18.0921   28.2278   20.2413  C     
17   O        14.5537   28.0605   23.3898  O     
18   O        15.0960   32.3298   24.4645  O     
19   C        16.8645   27.4157   20.7143  C     
20   C        19.0499   33.7408   15.3256  C     
21   C        16.0406   29.3876   16.0675  C     
22   Cl       15.7978   32.2014   22.1084  Cl    
23   O        14.1585   29.8261   19.3673  O     
24   C        19.6872   35.0236   15.6389  C     
25   C        19.8094   32.7037   14.6248  C     
26   C        12.9338   29.3665   19.9621  C     
27   H        16.6486   30.5376   19.4240  H     
28   H        17.1407   32.2524   17.9270  H     
29   H        14.6233   30.0859   24.6587  H     
30   H        15.0364   28.0962   18.5954  H     
31   H        18.9455   29.8720   17.1864  H     
32   H        19.9913   28.7989   18.3227  H     
33   H        14.7498   27.5432   20.8950  H     
34   H        17.4553   31.5636   15.0543  H     
35   H        16.0295   32.5829   15.1604  H     
36   H        17.3205   34.3199   16.1958  H     
37   H        18.9715   27.5673   20.2004  H     
38   H        18.3065   29.0329   20.9501  H     
39   H        17.0573   27.0628   21.7284  H     
40   H        16.7516   26.5399   20.0649  H     
41   H        15.4686   28.4902   16.3246  H     
42   H        17.0167   29.0733   15.6788  H     
43   H        15.5087   29.8976   15.2537  H     
44   H        19.1197   35.8401   15.1862  H     
45   H        20.7150   35.0940   15.2796  H     
46   H        19.7105   35.1755   16.7221  H     
47   H        19.8875   31.8053   15.2423  H     
48   H        20.8251   33.0171   14.3752  H     
49   H        19.3092   32.4482   13.6882  H     
50   H        12.5679   28.4650   19.4604  H     
51   H        12.1852   30.1609   19.8563  H     
52   H        13.0486   29.1664   21.0301  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    4 1
     4    1   21 1
     5    4    2 1
     6    3    5 1
     7    3    9 1
     8    4   14 1
     9    5    6 1
    10    5   10 1
    11    5   16 1
    12    6   10 1
    13    7    8 am
    14    7   13 1
    15    7   17 2
    16    8   11 am
    17    9   12 1
    18    9   23 1
    19   11   18 2
    20   11   22 1
    21   12   13 1
    22   12   19 1
    23   14   15 1
    24   15   20 2
    25   16   19 1
    26   20   24 1
    27   20   25 1
    28   23   26 1
    29    3   27 1
    30    4   28 1
    31    8   29 1
    32    9   30 1
    33   10   31 1
    34   10   32 1
    35   12   33 1
    36   14   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   19   39 1
    42   19   40 1
    43   21   41 1
    44   21   42 1
    45   21   43 1
    46   24   44 1
    47   24   45 1
    48   24   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	| 5.9708
  Crash		| -1.0999
  Polar		| 0.8392
  FragIndex	| 1
  FragRMSD	| 0.740

@<TRIPOS>MOLECULE
BindingDB_50137405
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9900   30.2710   17.6213  C     
2    O        15.0421   31.3462   17.7020  O     
3    C        16.3365   29.6767   19.0384  C     
4    C        16.3814   31.7273   17.3552  C     
5    C        17.6739   28.8807   19.1366  C     
6    O        17.9800   27.9841   18.0607  O     
7    C        15.1600   28.8308   19.6471  C     
8    C        18.8413   29.1275   18.1886  C     
9    C        15.3637   29.9136   22.7065  C     
10   C        15.4648   28.0351   20.9701  C     
11   O        15.1463   28.6663   22.2225  O     
12   C        16.4327   32.4588   15.9911  C     
13   C        17.6908   32.1789   15.3115  C     
14   C        18.0100   28.3304   20.5419  C     
15   O        15.9307   30.8743   21.9570  O     
16   C        16.8766   27.3809   21.0015  C     
17   C        18.7328   33.0205   15.1083  C     
18   C        15.7218   29.3331   16.4073  C     
19   N        14.9736   30.2236   23.9490  N     
20   O        14.0297   29.7182   19.7961  O     
21   C        18.7271   34.4093   15.5783  C     
22   C        19.9069   32.5025   14.4007  C     
23   C        12.7478   29.1500   20.1188  C     
24   H        16.5010   30.5192   19.7057  H     
25   H        16.8658   32.2543   18.1789  H     
26   H        14.9151   28.0761   18.8974  H     
27   H        18.7237   29.8224   17.3588  H     
28   H        19.8455   28.8241   18.4841  H     
29   H        14.7661   27.1947   20.9725  H     
30   H        15.6090   32.1571   15.3404  H     
31   H        16.2883   33.5222   16.1828  H     
32   H        17.7777   31.2464   14.9730  H     
33   H        18.9593   27.7821   20.5467  H     
34   H        18.0996   29.1768   21.2333  H     
35   H        17.1012   27.0252   22.0112  H     
36   H        16.8806   26.5040   20.3430  H     
37   H        15.3977   29.8775   15.5238  H     
38   H        14.9408   28.6121   16.6398  H     
39   H        16.6306   28.7939   16.1458  H     
40   H        15.1083   31.1255   24.2809  H     
41   H        14.5734   29.5575   24.5301  H     
42   H        17.9182   34.9606   15.0956  H     
43   H        19.6593   34.9375   15.3574  H     
44   H        18.5863   34.4385   16.6639  H     
45   H        20.3007   31.6264   14.9193  H     
46   H        20.7234   33.2267   14.3317  H     
47   H        19.6283   32.2196   13.3834  H     
48   H        12.5083   28.2794   19.4964  H     
49   H        11.9954   29.9252   19.9375  H     
50   H        12.6962   28.8720   21.1782  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    4 1
     4    1   18 1
     5    4    2 1
     6    3    5 1
     7    3    7 1
     8    4   12 1
     9    5    6 1
    10    5    8 1
    11    5   14 1
    12    6    8 1
    13    7   10 1
    14    7   20 1
    15    9   11 1
    16    9   15 2
    17    9   19 am
    18   10   11 1
    19   10   16 1
    20   12   13 1
    21   13   17 2
    22   14   16 1
    23   17   21 1
    24   17   22 1
    25   20   23 1
    26    3   24 1
    27    4   25 1
    28    7   26 1
    29    8   27 1
    30    8   28 1
    31   10   29 1
    32   12   30 1
    33   12   31 1
    34   13   32 1
    35   14   33 1
    36   14   34 1
    37   16   35 1
    38   16   36 1
    39   18   37 1
    40   18   38 1
    41   18   39 1
    42   19   40 1
    43   19   41 1
    44   21   42 1
    45   21   43 1
    46   21   44 1
    47   22   45 1
    48   22   46 1
    49   22   47 1
    50   23   48 1
    51   23   49 1
    52   23   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4784
  Crash		| -0.7392
  Polar		| 0.7987
  FragIndex	| 1
  FragRMSD	| 0.774