@<TRIPOS>MOLECULE
BindingDB_18868
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.9207   22.1376   32.2609  C     
2    C         1.5995   23.4281   31.7712  C     
3    C         2.1996   23.8172   30.5287  C     
4    C         3.0245   22.9355   29.8194  C     
5    C         3.3075   21.6656   30.3224  C     
6    C         2.7973   21.2713   31.5879  C     
7    O         3.0550   20.0484   32.1567  O     
8    C         4.3860   19.7340   32.3270  C     
9    C         5.1619   20.2724   33.3761  C     
10   C         4.9627   18.7555   31.4829  C     
11   C         6.3118   18.3750   31.6548  C     
12   C         7.0962   18.9048   32.7039  C     
13   C         6.4968   19.8626   33.5595  C     
14   O         2.0245   25.0742   30.0462  O     
15   C         0.7234   24.3160   32.6124  C     
16   C         1.5994   25.1311   33.6055  C     
17   C        -0.2752   25.2282   31.8468  C     
18   C         8.4334   18.4670   32.9135  C     
19   O         9.0693   17.6671   32.0346  O     
20   O         9.1405   18.8078   34.0240  O     
21   Cl        4.5147   21.3989   34.4698  Cl    
22   Cl        4.0517   17.9775   30.2844  Cl    
23   H         1.5407   21.8371   33.1652  H     
24   H         3.4222   23.2284   28.9181  H     
25   H         3.9183   21.0413   29.7945  H     
26   H         6.7127   17.6746   31.0226  H     
27   H         7.0369   20.2583   34.3354  H     
28   H         2.1907   25.0143   29.0361  H     
29   H         0.0761   23.6674   33.2277  H     
30   H         2.2487   24.4656   34.1785  H     
31   H         0.9720   25.6911   34.3119  H     
32   H         2.2288   25.8436   33.0558  H     
33   H         0.2290   26.1155   31.4426  H     
34   H        -1.0681   25.6035   32.5181  H     
35   H        -0.7507   24.6888   31.0208  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    3   14 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   21 1
    15   10   11 2
    16   10   22 1
    17   11   12 1
    18   12   13 2
    19   12   18 1
    20   15   16 1
    21   15   17 1
    22   18   19 2
    23   18   20 1
    24    1   23 1
    25    4   24 1
    26    5   25 1
    27   11   26 1
    28   13   27 1
    29   14   28 1
    30   15   29 1
    31   16   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   17   34 1
    36   17   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3553
  Crash		| -0.5236
  Polar		| 1.6952
  FragIndex	| 1
  FragRMSD	| 0.454

@<TRIPOS>MOLECULE
BindingDB_18869
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.9430   22.2411   32.3664  C     
2    C         1.5389   23.4832   31.8064  C     
3    C         1.9646   23.7702   30.4747  C     
4    C         2.6968   22.8260   29.7347  C     
5    C         3.0517   21.5947   30.3023  C     
6    C         2.7083   21.3041   31.6422  C     
7    O         3.0507   20.1276   32.2680  O     
8    C         4.3763   19.7617   32.1857  C     
9    C         5.3803   20.4063   32.9466  C     
10   C         4.7440   18.6902   31.3461  C     
11   C         6.0903   18.2927   31.2352  C     
12   C         7.1021   18.9368   31.9818  C     
13   C         6.7258   20.0028   32.8269  C     
14   O         1.6697   24.9646   29.8892  O     
15   C         0.7161   24.3983   32.6792  C     
16   C         1.6086   25.1956   33.6700  C     
17   C        -0.2821   25.3590   31.9738  C     
18   C         8.5254   18.4998   31.8990  C     
19   C         9.0039   17.9742   33.1883  C     
20   O        10.1612   18.4075   33.7361  O     
21   O         8.3830   16.9130   33.7510  O     
22   Cl        4.9960   21.6511   34.0232  Cl    
23   Cl        3.5676   17.8534   30.4602  Cl    
24   H         1.6771   22.0057   33.3281  H     
25   H         2.9760   23.0319   28.7709  H     
26   H         3.5766   20.9178   29.7450  H     
27   H         6.3334   17.5192   30.6094  H     
28   H         7.4354   20.4820   33.3814  H     
29   H         2.0762   24.9679   28.9723  H     
30   H         0.0704   23.7591   33.2896  H     
31   H         2.2302   24.5215   34.2600  H     
32   H         0.9890   25.7701   34.3636  H     
33   H         2.2600   25.8872   33.1350  H     
34   H         0.2254   26.2237   31.5437  H     
35   H        -1.0056   25.7551   32.7001  H     
36   H        -0.8372   24.8379   31.1938  H     
37   H         8.6563   17.7133   31.1512  H     
38   H         9.1435   19.3473   31.5884  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    3   14 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   22 1
    15   10   11 2
    16   10   23 1
    17   11   12 1
    18   12   13 2
    19   12   18 1
    20   15   16 1
    21   15   17 1
    22   18   19 1
    23   19   20 2
    24   19   21 1
    25    1   24 1
    26    4   25 1
    27    5   26 1
    28   11   27 1
    29   13   28 1
    30   14   29 1
    31   15   30 1
    32   16   31 1
    33   16   32 1
    34   16   33 1
    35   17   34 1
    36   17   35 1
    37   17   36 1
    38   18   37 1
    39   18   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.6570
  Crash		| -0.8958
  Polar		| 5.3049
  FragIndex	| 1
  FragRMSD	| 0.779

@<TRIPOS>MOLECULE
BindingDB_18870
 41 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.8279   22.2343   32.4585  C     
2    C         1.5219   23.5185   31.9200  C     
3    C         2.0420   23.8467   30.6408  C     
4    C         2.8054   22.9135   29.9196  C     
5    C         3.0964   21.6538   30.4713  C     
6    C         2.6337   21.3100   31.7554  C     
7    O         2.8551   20.0906   32.3593  O     
8    C         4.1431   19.6239   32.2893  C     
9    C         5.1148   19.9726   33.2576  C     
10   C         4.4993   18.7191   31.2672  C     
11   C         5.8105   18.2422   31.1562  C     
12   C         6.8099   18.6493   32.0643  C     
13   C         6.4324   19.4962   33.1431  C     
14   O         1.8267   25.0724   30.0744  O     
15   C         0.7023   24.4669   32.7568  C     
16   C         1.6320   25.2459   33.7331  C     
17   C        -0.2512   25.3980   31.9536  C     
18   C         8.2023   18.1560   31.9365  C     
19   C         8.4596   16.8094   32.6836  C     
20   Cl        4.7104   20.9540   34.5709  Cl    
21   Cl        3.3398   18.1870   30.1541  Cl    
22   C         9.6489   16.7442   33.5636  C     
23   O        10.4419   17.7991   33.8418  O     
24   O         9.9641   15.5742   34.1642  O     
25   H         1.4725   21.9618   33.3782  H     
26   H         3.1554   23.1372   28.9861  H     
27   H         3.6448   20.9916   29.9217  H     
28   H         6.0558   17.5835   30.4074  H     
29   H         7.1205   19.7528   33.8490  H     
30   H         1.9844   24.9414   29.0776  H     
31   H         0.0361   23.8845   33.4006  H     
32   H         2.2375   24.5466   34.3221  H     
33   H         1.0440   25.8453   34.4313  H     
34   H         2.3052   25.9074   33.1836  H     
35   H         0.2809   26.2741   31.5653  H     
36   H        -1.0499   25.7891   32.6032  H     
37   H        -0.7064   24.8516   31.1237  H     
38   H         8.4405   18.0182   30.8707  H     
39   H         8.8770   18.9493   32.2719  H     
40   H         7.5996   16.5541   33.3195  H     
41   H         8.5474   16.0055   31.9410  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   15 1
     5    3    4 2
     6    3   14 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   20 1
    15   10   11 2
    16   10   21 1
    17   11   12 1
    18   12   13 2
    19   12   18 1
    20   15   16 1
    21   15   17 1
    22   18   19 1
    23   19   22 1
    24   22   23 2
    25   22   24 1
    26    1   25 1
    27    4   26 1
    28    5   27 1
    29   11   28 1
    30   13   29 1
    31   14   30 1
    32   15   31 1
    33   16   32 1
    34   16   33 1
    35   16   34 1
    36   17   35 1
    37   17   36 1
    38   17   37 1
    39   18   38 1
    40   18   39 1
    41   19   40 1
    42   19   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.9118
  Crash		| -0.8761
  Polar		| 5.1797
  FragIndex	| 1
  FragRMSD	| 0.580

@<TRIPOS>MOLECULE
BindingDB_18913
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.8746   21.3036   31.9462  C     
2    C         1.4355   22.5500   31.4595  C     
3    C         2.0307   23.1239   30.3116  C     
4    C         3.0391   22.4104   29.6413  C     
5    C         3.4586   21.1524   30.1163  C     
6    C         2.9001   20.6105   31.2978  C     
7    O         1.6201   24.3424   29.8408  O     
8    O         3.2388   19.4217   31.8819  O     
9    C         4.5771   19.1722   31.9434  C     
10   C         5.4337   19.8490   32.8422  C     
11   C         5.1050   18.2012   31.0674  C     
12   C         6.4834   17.9289   31.0745  C     
13   C         7.3582   18.6261   31.9334  C     
14   C         6.8178   19.5885   32.8176  C     
15   Cl        4.8420   20.9745   33.9682  Cl    
16   Cl        4.1002   17.3641   29.9874  Cl    
17   C         8.8140   18.3249   31.9195  C     
18   C         9.2537   17.8300   33.2326  C     
19   O         8.6756   16.7336   33.7754  O     
20   O        10.3242   18.3859   33.8392  O     
21   C         0.4228   23.2088   32.1705  C     
22   C        -1.8765   23.3391   32.9635  C     
23   C        -1.5890   24.5786   33.5650  C     
24   C        -0.2859   25.1218   33.5070  C     
25   C         0.7182   24.4229   32.8120  C     
26   C        -0.8692   22.6538   32.2724  C     
27   C         0.0598   26.4011   34.1619  C     
28   C         0.6268   27.4273   33.1527  C     
29   H         1.4700   20.9099   32.8015  H     
30   H         3.4650   22.8081   28.7993  H     
31   H         4.1922   20.6530   29.6148  H     
32   H         2.0302   24.4650   28.9576  H     
33   H         6.8500   17.2188   30.4361  H     
34   H         7.4394   20.0923   33.4583  H     
35   H         9.0630   17.5617   31.1765  H     
36   H         9.3634   19.2300   31.6537  H     
37   H        -2.8095   22.9312   33.0371  H     
38   H        -2.3266   25.0669   34.0683  H     
39   H         1.6722   24.8012   32.7776  H     
40   H        -1.0876   21.7504   31.8454  H     
41   H        -0.8156   26.8283   34.6571  H     
42   H         0.8081   26.1922   34.9358  H     
43   H         1.6797   27.2012   32.9521  H     
44   H         0.5581   28.4374   33.5616  H     
45   H         0.0787   27.4014   32.2060  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   21 1
     5    3    4 2
     6    3    7 1
     7    4    5 1
     8    5    6 2
     9    6    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 1
    13   10   14 1
    14   10   15 1
    15   11   12 2
    16   11   16 1
    17   12   13 1
    18   13   14 2
    19   13   17 1
    20   17   18 1
    21   18   19 2
    22   18   20 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   23   24 2
    28   24   25 1
    29   24   27 1
    30   27   28 1
    31    1   29 1
    32    4   30 1
    33    5   31 1
    34    7   32 1
    35   12   33 1
    36   14   34 1
    37   17   35 1
    38   17   36 1
    39   22   37 1
    40   23   38 1
    41   25   39 1
    42   26   40 1
    43   27   41 1
    44   27   42 1
    45   28   43 1
    46   28   44 1
    47   28   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2192
  Crash		| -7.5856
  Polar		| 4.8210
  FragIndex	| 1
  FragRMSD	| 0.946

@<TRIPOS>MOLECULE
BindingDB_18920
 39 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.8525   18.4987   31.2154  C     
2    C         4.4264   19.5533   32.0548  C     
3    C         5.3680   20.1958   32.8938  C     
4    C         6.7240   19.8238   32.8411  C     
5    C         7.1695   18.8006   31.9750  C     
6    C         6.2135   18.1356   31.1740  C     
7    C         8.6098   18.4263   31.9139  C     
8    C         9.0838   17.9331   33.2167  C     
9    O        10.2374   18.3944   33.7541  O     
10   O         8.4790   16.8720   33.7955  O     
11   O         3.1021   19.9047   32.0495  O     
12   C         2.8185   21.0872   31.4097  C     
13   C         2.0585   22.0327   32.1198  C     
14   C         1.7229   23.2786   31.5413  C     
15   C         2.1230   23.5630   30.2136  C     
16   C         2.8644   22.6092   29.4917  C     
17   C         3.2031   21.3777   30.0812  C     
18   O         1.8136   24.7580   29.6405  O     
19   Cl        3.7434   17.6430   30.2632  Cl    
20   Cl        4.9060   21.4102   33.9865  Cl    
21   C         1.0083   24.2285   32.3070  C     
22   C        -0.9728   25.6069   32.6801  C     
23   C        -0.4217   26.0756   33.8882  C     
24   C         0.8516   25.6427   34.2912  C     
25   C         1.5602   24.7160   33.5130  C     
26   C        -0.2599   24.6910   31.8893  C     
27   H         7.3989   20.3031   33.4425  H     
28   H         6.5095   17.3850   30.5437  H     
29   H         8.7933   17.6428   31.1761  H     
30   H         9.1877   19.3006   31.6090  H     
31   H         1.7590   21.8123   33.0748  H     
32   H         3.1552   22.8053   28.5353  H     
33   H         3.7429   20.6940   29.5485  H     
34   H         2.3470   24.8178   28.8107  H     
35   H        -1.8973   25.9260   32.3729  H     
36   H        -0.9420   26.7227   34.4772  H     
37   H         1.2575   25.9912   35.1581  H     
38   H         2.4778   24.4037   33.8358  H     
39   H        -0.6833   24.3528   31.0223  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   23   24 2
    28   24   25 1
    29    4   27 1
    30    6   28 1
    31    7   29 1
    32    7   30 1
    33   13   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
    40   25   38 1
    41   26   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8748
  Crash		| -2.8293
  Polar		| 5.2801
  FragIndex	| 1
  FragRMSD	| 0.836

@<TRIPOS>MOLECULE
BindingDB_18926
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.0288   18.3948   31.0495  C     
2    C         4.6059   19.4708   31.8600  C     
3    C         5.5118   20.0615   32.7758  C     
4    C         6.8549   19.6424   32.7841  C     
5    C         7.3056   18.6149   31.9264  C     
6    C         6.3704   17.9761   31.0823  C     
7    C         8.7369   18.2252   31.9099  C     
8    C         9.1689   17.7817   33.2435  C     
9    O        10.3232   18.2428   33.7729  O     
10   O         8.4873   16.8134   33.8961  O     
11   O         3.3236   19.9234   31.7139  O     
12   C         3.1957   21.2061   31.2360  C     
13   C         2.2802   22.0132   31.9231  C     
14   C         2.0120   23.3408   31.5166  C     
15   C         2.7103   23.8841   30.4154  C     
16   C         3.6566   23.0916   29.7405  C     
17   C         3.8838   21.7548   30.1294  C     
18   O         2.4460   25.1514   29.9918  O     
19   Cl        3.9524   17.6128   29.9943  Cl    
20   Cl        5.0471   21.2977   33.8390  Cl    
21   C         0.9702   24.0370   32.1756  C     
22   C        -1.3410   23.9616   33.0208  C     
23   C        -1.1494   25.2478   33.5634  C     
24   C         0.0696   25.9339   33.4006  C     
25   C         1.1361   25.3303   32.7125  C     
26   C        -0.2804   23.3863   32.3020  C     
27   C        -2.7238   21.9753   32.8249  C     
28   O        -2.5721   23.3658   33.1602  O     
29   H         7.5103   20.0955   33.4216  H     
30   H         6.6748   17.2175   30.4684  H     
31   H         8.9308   17.4164   31.2028  H     
32   H         9.3308   19.0853   31.5905  H     
33   H         1.7857   21.6107   32.7278  H     
34   H         4.1785   23.4882   28.9561  H     
35   H         4.5571   21.1889   29.6117  H     
36   H         2.5630   25.1562   29.0165  H     
37   H        -1.9110   25.6912   34.0752  H     
38   H         0.1874   26.8727   33.7969  H     
39   H         2.0203   25.8334   32.6206  H     
40   H        -0.4211   22.4672   31.8728  H     
41   H        -2.6548   21.8306   31.7497  H     
42   H        -3.7141   21.6277   33.1457  H     
43   H        -1.9632   21.3692   33.3182  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   22   28 1
    28   23   24 2
    29   24   25 1
    30   27   28 1
    31    4   29 1
    32    6   30 1
    33    7   31 1
    34    7   32 1
    35   13   33 1
    36   16   34 1
    37   17   35 1
    38   18   36 1
    39   23   37 1
    40   24   38 1
    41   25   39 1
    42   26   40 1
    43   27   41 1
    44   27   42 1
    45   27   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4064
  Crash		| -5.2211
  Polar		| 5.3497
  FragIndex	| 1
  FragRMSD	| 0.997

@<TRIPOS>MOLECULE
BindingDB_18929
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.8761   18.5240   31.2203  C     
2    C         4.4585   19.5416   32.1071  C     
3    C         5.4083   20.1298   32.9802  C     
4    C         6.7623   19.7424   32.9112  C     
5    C         7.1966   18.7597   31.9939  C     
6    C         6.2325   18.1484   31.1639  C     
7    C         8.6288   18.3739   31.8945  C     
8    C         9.1985   17.9673   33.1927  C     
9    O        10.3572   18.4978   33.6498  O     
10   O         8.5637   17.0580   33.9667  O     
11   O         3.1352   19.9119   32.1115  O     
12   C         2.8545   21.0848   31.4672  C     
13   C         2.1133   22.0437   32.1786  C     
14   C         1.7702   23.2858   31.5938  C     
15   C         2.1701   23.5662   30.2662  C     
16   C         2.8670   22.5891   29.5314  C     
17   C         3.1976   21.3570   30.1242  C     
18   O         1.8760   24.7716   29.7042  O     
19   Cl        3.7615   17.7277   30.2230  Cl    
20   Cl        4.9630   21.2857   34.1378  Cl    
21   C         1.0302   24.2240   32.3477  C     
22   C        -0.9733   25.5707   32.7157  C     
23   C        -0.4188   26.0660   33.9115  C     
24   C         0.8568   25.6497   34.3201  C     
25   C         1.5776   24.7313   33.5470  C     
26   C        -0.2553   24.6476   31.9353  C     
27   O        -0.8234   24.1667   30.7998  O     
28   H         7.4397   20.1769   33.5391  H     
29   H         6.5171   17.4255   30.4949  H     
30   H         8.7774   17.5365   31.2094  H     
31   H         9.1964   19.2168   31.4930  H     
32   H         1.8127   21.8257   33.1377  H     
33   H         3.1264   22.7692   28.5603  H     
34   H         3.6943   20.6529   29.5750  H     
35   H         2.2397   24.7624   28.7901  H     
36   H        -1.8969   25.8841   32.4120  H     
37   H        -0.9365   26.7289   34.4880  H     
38   H         1.2589   26.0088   35.1841  H     
39   H         2.5061   24.4413   33.8659  H     
40   H        -1.7091   23.8127   31.0721  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   23   24 2
    28   24   25 1
    29   26   27 1
    30    4   28 1
    31    6   29 1
    32    7   30 1
    33    7   31 1
    34   13   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   22   36 1
    39   23   37 1
    40   24   38 1
    41   25   39 1
    42   27   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9300
  Crash		| -2.9527
  Polar		| 5.1808
  FragIndex	| 1
  FragRMSD	| 0.833

@<TRIPOS>MOLECULE
BindingDB_18930
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.0558   18.4016   31.0883  C     
2    C         4.6203   19.4456   31.9351  C     
3    C         5.5348   20.0546   32.8284  C     
4    C         6.8890   19.6674   32.8106  C     
5    C         7.3454   18.6557   31.9345  C     
6    C         6.4117   18.0215   31.0872  C     
7    C         8.7829   18.2736   31.8811  C     
8    C         9.3059   17.8724   33.1941  C     
9    O        10.4138   18.4613   33.6938  O     
10   O         8.6130   17.0225   33.9858  O     
11   O         3.3077   19.8242   31.8714  O     
12   C         3.0601   21.0689   31.3363  C     
13   C         2.0554   21.8053   31.9790  C     
14   C         1.6574   23.0787   31.5171  C     
15   C         2.3059   23.6447   30.3902  C     
16   C         3.3296   22.9156   29.7461  C     
17   C         3.6901   21.6319   30.2005  C     
18   O         1.9257   24.8612   29.9104  O     
19   Cl        3.9715   17.5992   30.0585  Cl    
20   Cl        5.0507   21.2638   33.9204  Cl    
21   C         0.5840   23.7134   32.1779  C     
22   C        -0.2887   25.4400   33.6747  C     
23   C        -1.5444   24.8087   33.6678  C     
24   C        -1.7425   23.6297   32.9291  C     
25   C        -0.6782   23.0766   32.2028  C     
26   C         0.7696   24.9104   32.9122  C     
27   O        -0.0904   26.5382   34.4423  O     
28   H         7.5477   20.1308   33.4416  H     
29   H         6.7258   17.2902   30.4469  H     
30   H         8.9576   17.4446   31.1839  H     
31   H         9.3447   19.1310   31.5022  H     
32   H         1.6020   21.3998   32.7995  H     
33   H         3.8017   23.3225   28.9372  H     
34   H         4.4200   21.1153   29.6998  H     
35   H         2.1913   24.8789   28.9660  H     
36   H        -2.3122   25.1788   34.2286  H     
37   H        -2.6429   23.1448   32.9502  H     
38   H        -0.8267   22.1857   31.7183  H     
39   H         1.6864   25.3678   32.9376  H     
40   H        -0.6870   26.4320   35.2260  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   22   27 1
    28   23   24 2
    29   24   25 1
    30    4   28 1
    31    6   29 1
    32    7   30 1
    33    7   31 1
    34   13   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   23   36 1
    39   24   37 1
    40   25   38 1
    41   26   39 1
    42   27   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3901
  Crash		| -3.7820
  Polar		| 6.1715
  FragIndex	| 1
  FragRMSD	| 0.991

@<TRIPOS>MOLECULE
BindingDB_18931
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.8728   18.4833   31.2373  C     
2    C         4.4308   19.5333   32.0729  C     
3    C         5.3579   20.1824   32.9192  C     
4    C         6.7178   19.8219   32.8725  C     
5    C         7.1783   18.7987   32.0088  C     
6    C         6.2350   18.1306   31.1991  C     
7    C         8.6175   18.4331   31.9660  C     
8    C         9.0870   17.9348   33.2705  C     
9    O         8.4689   16.8760   33.8412  O     
10   O        10.2290   18.4122   33.8212  O     
11   O         3.1032   19.8736   32.0551  O     
12   C         2.8225   21.0478   31.3947  C     
13   C         2.0746   22.0144   32.0904  C     
14   C         1.7638   23.2599   31.4987  C     
15   C         2.1848   23.5284   30.1767  C     
16   C         2.9104   22.5522   29.4670  C     
17   C         3.2246   21.3178   30.0673  C     
18   O         1.9198   24.7324   29.5991  O     
19   Cl        3.7845   17.6215   30.2548  Cl    
20   Cl        4.8859   21.4014   33.9982  Cl    
21   C         1.0709   24.2272   32.2490  C     
22   C        -0.9029   25.6246   32.6118  C     
23   C        -0.3590   26.0632   33.8311  C     
24   C         0.9160   25.6339   34.2370  C     
25   C         1.6226   24.7096   33.4584  C     
26   C        -0.1856   24.7135   31.8183  C     
27   O        -1.0515   26.8996   34.6348  O     
28   H         7.3827   20.3077   33.4831  H     
29   H         6.5419   17.3867   30.5706  H     
30   H         8.8127   17.6494   31.2316  H     
31   H         9.1948   19.3093   31.6667  H     
32   H         1.7599   21.7980   33.0391  H     
33   H         3.2131   22.7490   28.5105  H     
34   H         3.7567   20.6246   29.5418  H     
35   H         2.3869   24.7441   28.7344  H     
36   H        -1.8220   25.9467   32.3024  H     
37   H         1.3240   25.9667   35.1100  H     
38   H         2.5391   24.3868   33.7882  H     
39   H        -0.6123   24.3763   30.9528  H     
40   H        -1.1523   26.4107   35.4828  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 2
    24   21   26 1
    25   22   23 1
    26   22   26 2
    27   23   24 2
    28   23   27 1
    29   24   25 1
    30    4   28 1
    31    6   29 1
    32    7   30 1
    33    7   31 1
    34   13   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   22   36 1
    39   24   37 1
    40   25   38 1
    41   26   39 1
    42   27   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0683
  Crash		| -4.2133
  Polar		| 6.1815
  FragIndex	| 1
  FragRMSD	| 0.509

@<TRIPOS>MOLECULE
BindingDB_18934
 38 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.3966   20.1980   32.9073  C     
2    C         4.4517   19.5786   32.0558  C     
3    C         4.8709   18.5370   31.1961  C     
4    C         6.2282   18.1710   31.1371  C     
5    C         7.1886   18.8058   31.9558  C     
6    C         6.7501   19.8166   32.8442  C     
7    C         8.6225   18.4002   31.9089  C     
8    C         9.0724   17.8763   33.2080  C     
9    O        10.2239   18.3102   33.7687  O     
10   O         8.4510   16.8057   33.7539  O     
11   O         3.1299   19.9483   32.0557  O     
12   C         2.8556   21.1341   31.4052  C     
13   C         2.0617   22.0687   32.0947  C     
14   C         1.6871   23.3015   31.4979  C     
15   C         2.1162   23.5857   30.1768  C     
16   C         2.8815   22.6384   29.4755  C     
17   C         3.2498   21.4225   30.0798  C     
18   O         1.8256   24.7881   29.6032  O     
19   Cl        4.9500   21.4070   34.0094  Cl    
20   Cl        3.7677   17.7215   30.1970  Cl    
21   C         0.9161   24.2398   32.2235  C     
22   C         0.6068   25.6681   34.1652  C     
23   C         1.3787   24.7308   33.4648  C     
24   C        -0.3130   24.7248   31.7109  C     
25   C        -1.0444   25.6680   32.4519  C     
26   N        -0.5691   26.1047   33.6477  N     
27   H         6.5190   17.4294   30.4941  H     
28   H         7.4251   20.2674   33.4668  H     
29   H         8.7915   17.6201   31.1618  H     
30   H         9.2301   19.2608   31.6185  H     
31   H         1.7540   21.8438   33.0459  H     
32   H         3.1888   22.8481   28.5231  H     
33   H         3.8195   20.7586   29.5544  H     
34   H         2.1489   24.7462   28.6777  H     
35   H         0.9258   26.0156   35.0695  H     
36   H         2.2651   24.4092   33.8680  H     
37   H        -0.6904   24.3926   30.8183  H     
38   H        -1.9370   26.0149   32.1016  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   23 1
    24   21   24 2
    25   22   23 2
    26   22   26 1
    27   24   25 1
    28   25   26 2
    29    4   27 1
    30    6   28 1
    31    7   29 1
    32    7   30 1
    33   13   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
    40   25   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.6090
  Crash		| -1.9066
  Polar		| 5.2578
  FragIndex	| 1
  FragRMSD	| 0.834

@<TRIPOS>MOLECULE
BindingDB_18935
 37 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.8451   18.6069   31.1969  C     
2    C         4.4367   19.6364   32.0838  C     
3    C         5.3906   20.2162   32.9572  C     
4    C         6.7387   19.8139   32.8880  C     
5    C         7.1565   18.8087   31.9884  C     
6    C         6.1944   18.2173   31.1431  C     
7    C         8.5870   18.3832   31.9336  C     
8    C         9.0561   17.8843   33.2392  C     
9    O         8.3944   16.8645   33.8395  O     
10   O        10.2395   18.2920   33.7510  O     
11   O         3.1099   20.0025   32.1163  O     
12   C         2.8265   21.2034   31.5147  C     
13   C         2.1403   22.1661   32.2718  C     
14   C         1.7741   23.4042   31.7058  C     
15   C         2.0631   23.6740   30.3428  C     
16   C         2.7302   22.7016   29.5782  C     
17   C         3.1075   21.4739   30.1568  C     
18   O         1.7298   24.8761   29.7919  O     
19   Cl        3.7241   17.8136   30.2040  Cl    
20   Cl        4.9551   21.3694   34.1214  Cl    
21   C         1.1021   24.3525   32.5053  C     
22   C         1.6940   24.8867   33.6734  C     
23   C        -0.2145   24.7676   32.1980  C     
24   C        -0.2723   26.1059   34.1435  C     
25   N        -0.8602   25.6254   33.0179  N     
26   N         0.9960   25.7455   34.4583  N     
27   H         7.4124   20.2374   33.5239  H     
28   H         6.4720   17.4824   30.4889  H     
29   H         8.7386   17.5793   31.2064  H     
30   H         9.2005   19.2286   31.6174  H     
31   H         1.9071   21.9539   33.2470  H     
32   H         2.9329   22.8838   28.5975  H     
33   H         3.5969   20.7858   29.5852  H     
34   H         2.0761   24.8787   28.8755  H     
35   H         2.6466   24.6259   33.9490  H     
36   H        -0.6967   24.4106   31.3722  H     
37   H        -0.7862   26.7320   34.7599  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   22 1
    24   21   23 2
    25   22   26 2
    26   23   25 1
    27   24   25 2
    28   24   26 1
    29    4   27 1
    30    6   28 1
    31    7   29 1
    32    7   30 1
    33   13   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.3096
  Crash		| -1.7335
  Polar		| 5.3546
  FragIndex	| 1
  FragRMSD	| 0.314

@<TRIPOS>MOLECULE
BindingDB_18937
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.9140   18.3561   31.1940  C     
2    C         4.4222   19.3305   32.0898  C     
3    C         5.3264   19.9931   32.9626  C     
4    C         6.7028   19.7099   32.8858  C     
5    C         7.2065   18.7510   31.9758  C     
6    C         6.2909   18.0772   31.1383  C     
7    C         8.6657   18.4579   31.8996  C     
8    C         9.2212   18.0002   33.1820  C     
9    O        10.3756   18.5168   33.6579  O     
10   O         8.5754   17.0939   33.9415  O     
11   O         3.0756   19.5639   32.1188  O     
12   C         2.6969   20.7666   31.5793  C     
13   C         1.9499   21.6231   32.4058  C     
14   C         1.5116   22.9011   31.9765  C     
15   C         1.8454   23.2889   30.6419  C     
16   C         2.5543   22.4126   29.7879  C     
17   C         2.9742   21.1589   30.2531  C     
18   O         1.4862   24.4906   30.1104  O     
19   Cl        3.8701   17.4907   30.1746  Cl    
20   Cl        4.7968   21.1126   34.1207  Cl    
21   C         0.7751   23.7528   32.9850  C     
22   C        -0.7005   25.6349   31.8966  C     
23   C         0.2000   26.6852   32.5886  C     
24   C         1.6456   26.2039   32.8336  C     
25   C         1.6517   24.8787   33.6255  C     
26   C        -0.6488   24.2532   32.5853  C     
27   H         7.3515   20.2000   33.5129  H     
28   H         6.6307   17.3722   30.4767  H     
29   H         8.8722   17.6843   31.1588  H     
30   H         9.1784   19.3622   31.5723  H     
31   H         1.7462   21.3026   33.3543  H     
32   H         2.7594   22.6825   28.8190  H     
33   H         3.4855   20.5306   29.6238  H     
34   H         1.9279   24.5765   29.2291  H     
35   H         0.5459   23.0933   33.8280  H     
36   H        -1.7317   25.9951   31.9241  H     
37   H        -0.4218   25.5263   30.8486  H     
38   H         0.2228   27.5827   31.9765  H     
39   H        -0.2318   26.9457   33.5577  H     
40   H         2.1682   26.0665   31.8929  H     
41   H         2.1949   26.9608   33.3985  H     
42   H         1.2637   25.0950   34.6255  H     
43   H         2.6811   24.5301   33.7567  H     
44   H        -1.1361   23.5164   31.9429  H     
45   H        -1.2569   24.3230   33.4988  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   19 1
     4    2    3 1
     5    2   11 1
     6    3    4 2
     7    3   20 1
     8    4    5 1
     9    5    6 2
    10    5    7 1
    11    7    8 1
    12    8    9 2
    13    8   10 1
    14   11   12 1
    15   12   13 1
    16   12   17 2
    17   13   14 2
    18   14   15 1
    19   14   21 1
    20   15   16 2
    21   15   18 1
    22   16   17 1
    23   21   25 1
    24   21   26 1
    25   22   23 1
    26   22   26 1
    27   23   24 1
    28   24   25 1
    29    4   27 1
    30    6   28 1
    31    7   29 1
    32    7   30 1
    33   13   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   21   35 1
    38   22   36 1
    39   22   37 1
    40   23   38 1
    41   23   39 1
    42   24   40 1
    43   24   41 1
    44   25   42 1
    45   25   43 1
    46   26   44 1
    47   26   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8177
  Crash		| -4.0003
  Polar		| 4.6878
  FragIndex	| 1
  FragRMSD	| 0.904

@<TRIPOS>MOLECULE
BindingDB_50171807
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         4.2925   19.7802   32.1586  C     
2    C         5.2579   20.3580   33.0222  C     
3    C         4.6875   18.7195   31.3126  C     
4    O         2.9984   20.2049   32.1483  O     
5    C         7.0223   18.9258   32.0638  C     
6    C         8.9728   18.0123   33.2373  C     
7    C         6.6063   19.9427   32.9589  C     
8    C         6.0416   18.3066   31.2537  C     
9    O         8.3711   16.9444   33.8155  O     
10   C         8.4536   18.5413   31.9607  C     
11   C         2.7118   21.3798   31.4875  C     
12   Cl        4.8434   21.5936   34.1071  Cl    
13   Cl        3.5562   17.9460   30.3071  Cl    
14   C         2.0414   23.8988   30.3145  C     
15   O        10.1726   18.4169   33.7207  O     
16   C         1.6314   22.1494   31.9724  C     
17   C         3.4234   21.8653   30.3576  C     
18   C         1.3037   23.3947   31.4008  C     
19   C         3.0990   23.1232   29.7877  C     
20   O         1.7428   25.1172   29.8117  O     
21   H         7.3038   20.3936   33.5602  H     
22   H         6.3147   17.5659   30.6050  H     
23   H         8.6101   17.7739   31.1980  H     
24   H         9.0323   19.4157   31.6495  H     
25   H         1.0770   21.7909   32.7591  H     
26   H         4.1872   21.3210   29.9557  H     
27   H         0.5220   23.9341   31.7842  H     
28   H         3.6502   23.4880   28.9960  H     
29   H         1.8388   25.0466   28.8274  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    4 1
     4    2    7 1
     5    2   12 1
     6    3    8 2
     7    3   13 1
     8    4   11 1
     9    5    7 2
    10    5    8 1
    11    5   10 1
    12    6    9 2
    13    6   10 1
    14    6   15 1
    15   11   16 1
    16   11   17 2
    17   14   18 1
    18   14   19 2
    19   14   20 1
    20   16   18 2
    21   17   19 1
    22    7   21 1
    23    8   22 1
    24   10   23 1
    25   10   24 1
    26   16   25 1
    27   17   26 1
    28   18   27 1
    29   19   28 1
    30   20   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5663
  Crash		| -0.4406
  Polar		| 5.2361
  FragIndex	| 1
  FragRMSD	| 0.275