@<TRIPOS>MOLECULE
BindingDB_13075
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.6106    6.6866   15.0506  C     
2    C        16.2146    6.3888   13.8138  C     
3    C        16.5348    5.0428   13.4839  C     
4    C        16.1901    4.0264   14.4077  C     
5    C        15.2771    5.6695   15.9634  C     
6    Cl       14.6041    6.1687   17.4423  Cl    
7    Cl       16.6071    7.7151   12.8235  Cl    
8    C        17.1551    4.6714   12.2634  C     
9    O        18.3281    3.9990   12.2679  O     
10   O        16.5211    4.7708   11.0739  O     
11   C        15.5312    4.3169   15.6229  C     
12   N        13.5046    2.8414   17.2017  N     
13   S        15.0836    2.9578   16.6270  S     
14   O        15.2728    1.5823   15.8489  O     
15   O        16.0366    2.9377   17.9050  O     
16   H        15.4087    7.6607   15.2944  H     
17   H        16.3737    3.0453   14.1726  H     
18   H        13.2180    2.0291   17.6527  H     
19   H        12.8218    3.4798   16.9075  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    2    7 1
     5    3    4 1
     6    3    8 1
     7    4   11 2
     8    5    6 1
     9    5   11 1
    10    8    9 2
    11    8   10 1
    12   11   13 1
    13   12   13 am
    14   13   14 2
    15   13   15 2
    16    1   16 1
    17    4   17 1
    18   12   18 1
    19   12   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.2925
  Crash		| -0.6530
  Polar		| 5.8344
  FragIndex	| 1
  FragRMSD	| 1.321

@<TRIPOS>MOLECULE
BindingDB_25898
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4128    6.7941   15.3152  C     
2    C        16.4302    4.2738   14.6210  C     
3    C        15.5533    4.3866   15.7267  C     
4    C        15.0673    5.6700   16.0872  C     
5    Cl       14.0936    5.9431   17.4507  Cl    
6    N        13.5878    2.8279   17.2351  N     
7    S        15.1426    2.9379   16.6147  S     
8    O        15.3300    1.5944   15.7914  O     
9    O        16.1157    2.7833   17.8600  O     
10   C        16.8084    5.4038   13.8584  C     
11   C        16.2691    6.6654   14.2086  C     
12   C        17.5109    7.7591   12.4131  C     
13   C        17.6788    5.3470   12.7701  C     
14   N        16.5833    7.7767   13.4993  N     
15   N        18.0034    6.4455   12.0962  N     
16   O        18.1703    4.2952   12.3777  O     
17   C        18.6804    8.7393   12.7013  C     
18   C        19.3373    8.5685   14.0934  C     
19   H        15.0424    7.7191   15.5574  H     
20   H        16.8028    3.3507   14.3770  H     
21   H        13.4490    2.8490   18.2001  H     
22   H        12.8389    2.6935   16.6408  H     
23   H        16.9796    8.1240   11.5315  H     
24   H        16.1885    8.6198   13.7607  H     
25   H        18.6213    6.3640   11.3508  H     
26   H        19.4531    8.6021   11.9376  H     
27   H        18.3198    9.7703   12.6168  H     
28   H        18.6389    8.8654   14.8826  H     
29   H        20.2268    9.1992   14.1667  H     
30   H        19.6350    7.5298   14.2573  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   11 2
     3    2    3 1
     4    2   10 2
     5    3    4 2
     6    3    7 1
     7    4    5 1
     8    6    7 am
     9    7    8 2
    10    7    9 2
    11   10   11 1
    12   10   13 1
    13   11   14 1
    14   12   14 1
    15   12   15 1
    16   12   17 1
    17   13   15 1
    18   13   16 2
    19   17   18 1
    20    1   19 1
    21    2   20 1
    22    6   21 1
    23    6   22 1
    24   12   23 1
    25   14   24 1
    26   15   25 1
    27   17   26 1
    28   17   27 1
    29   18   28 1
    30   18   29 1
    31   18   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5526
  Crash		| -0.5947
  Polar		| 4.0609
  FragIndex	| 1
  FragRMSD	| 1.240

@<TRIPOS>MOLECULE
BindingDB_25899
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.5792    6.7493   15.4326  C     
2    C        16.5451    4.2299   14.6643  C     
3    C        15.6596    4.3321   15.7633  C     
4    C        15.1947    5.6107   16.1617  C     
5    Cl       14.1866    5.8728   17.5021  Cl    
6    N        13.5411    2.8000   17.0070  N     
7    S        15.1643    2.8757   16.5919  S     
8    O        15.4245    1.5223   15.8078  O     
9    O        15.9496    2.7143   17.9618  O     
10   C        16.9550    5.3740   13.9322  C     
11   C        16.4374    6.6310   14.3264  C     
12   C        17.6479    7.7642   12.5356  C     
13   C        17.8060    5.3248   12.8169  C     
14   N        16.7551    7.7507   13.6474  N     
15   N        18.1164    6.4400   12.1226  N     
16   C        18.7762    6.3482   10.9109  C     
17   C        20.1940    6.4114   10.7800  C     
18   C        20.7667    6.3160    9.4885  C     
19   C        19.9640    6.1364    8.3505  C     
20   C        18.5693    6.0571    8.4836  C     
21   C        17.9816    6.1674    9.7544  C     
22   C        21.1189    6.5790   11.9281  C     
23   C        18.8029    8.7231   12.9175  C     
24   O        18.2270    4.2295   12.4477  O     
25   H        15.2335    7.6741   15.7088  H     
26   H        16.8880    3.3073   14.3862  H     
27   H        13.2864    2.9312   17.9311  H     
28   H        12.9144    2.3912   16.3948  H     
29   H        17.0852    8.2171   11.7129  H     
30   H        16.3784    8.5952   13.9445  H     
31   H        21.7813    6.3619    9.3680  H     
32   H        20.3940    6.0575    7.4263  H     
33   H        17.9820    5.9206    7.6579  H     
34   H        16.9631    6.1117    9.8352  H     
35   H        21.6561    7.5280   11.8324  H     
36   H        21.8486    5.7649   11.9266  H     
37   H        20.6107    6.5605   12.8934  H     
38   H        18.4127    9.7086   13.1831  H     
39   H        19.4769    8.8442   12.0730  H     
40   H        19.3661    8.3284   13.7658  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   11 2
     3    2    3 1
     4    2   10 2
     5    3    4 2
     6    3    7 1
     7    4    5 1
     8    6    7 am
     9    7    8 2
    10    7    9 2
    11   10   11 1
    12   10   13 1
    13   11   14 1
    14   12   14 1
    15   12   15 1
    16   12   23 1
    17   13   15 1
    18   13   24 2
    19   15   16 1
    20   16   17 1
    21   16   21 2
    22   17   18 2
    23   17   22 1
    24   18   19 1
    25   19   20 2
    26   20   21 1
    27    1   25 1
    28    2   26 1
    29    6   27 1
    30    6   28 1
    31   12   29 1
    32   14   30 1
    33   18   31 1
    34   19   32 1
    35   20   33 1
    36   21   34 1
    37   22   35 1
    38   22   36 1
    39   22   37 1
    40   23   38 1
    41   23   39 1
    42   23   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4180
  Crash		| -0.7394
  Polar		| 3.8922
  FragIndex	| 1
  FragRMSD	| 1.220

@<TRIPOS>MOLECULE
BindingDB_25902
 31 32 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.6800    6.7148   15.2819  C     
2    C        16.4150    6.5200   14.0850  C     
3    C        16.7113    5.1837   13.6797  C     
4    C        16.2855    4.1103   14.5053  C     
5    C        15.5824    4.3228   15.7101  C     
6    C        15.2828    5.6477   16.1057  C     
7    N        13.5677    2.9605   17.3235  N     
8    S        15.1101    2.9339   16.6611  S     
9    O        15.2554    1.5433   15.9099  O     
10   O        16.0969    2.8328   17.9029  O     
11   C        17.4156    4.8643   12.4822  C     
12   O        17.2941    5.6120   11.3577  O     
13   O        18.0951    3.7014   12.3428  O     
14   Cl       14.4987    6.0409   17.5591  Cl    
15   N        16.8655    7.5790   13.3498  N     
16   C        16.7452    8.9759   13.6368  C     
17   C        17.6191    9.3641   14.7597  C     
18   C        19.0004    9.5223   14.7126  C     
19   C        19.4198    9.8357   15.9964  C     
20   C        18.2829    9.8543   16.7932  C     
21   O        17.2022    9.5767   16.0327  O     
22   H        15.4395    7.6575   15.5916  H     
23   H        16.4858    3.1507   14.2218  H     
24   H        13.4613    2.9087   18.2860  H     
25   H        12.7910    2.8799   16.7496  H     
26   H        17.3477    7.3757   12.5364  H     
27   H        17.0499    9.5404   12.7554  H     
28   H        15.7043    9.2317   13.8468  H     
29   H        19.5999    9.4303   13.8863  H     
30   H        20.3776   10.0200   16.2952  H     
31   H        18.2602   10.0442   17.7958  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   11 1
     7    4    5 1
     8    5    6 2
     9    5    8 1
    10    6   14 1
    11    7    8 am
    12    8    9 2
    13    8   10 2
    14   11   12 2
    15   11   13 1
    16   15   16 1
    17   16   17 1
    18   17   18 2
    19   17   21 1
    20   18   19 1
    21   19   20 2
    22   20   21 1
    23    1   22 1
    24    4   23 1
    25    7   24 1
    26    7   25 1
    27   15   26 1
    28   16   27 1
    29   16   28 1
    30   18   29 1
    31   19   30 1
    32   20   31 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6372
  Crash		| -0.9334
  Polar		| 5.6884
  FragIndex	| 1
  FragRMSD	| 0.837

@<TRIPOS>MOLECULE
BindingDB_50308986
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0854    4.6053   12.2887  C     
2    C        16.4857    4.9548   13.5273  C     
3    C        16.1702    6.2921   13.8805  C     
4    C        15.5688    6.5688   15.1248  C     
5    C        15.2418    5.5368   16.0221  C     
6    C        15.5178    4.1928   15.6700  C     
7    C        16.1610    3.9226   14.4384  C     
8    O        18.3146    4.0380   12.2444  O     
9    O        16.4200    4.7142   11.1145  O     
10   S        15.0771    2.8597   16.7149  S     
11   O        15.3592    1.4702   16.0030  O     
12   O        15.8739    2.8775   18.0880  O     
13   N        13.4306    2.7900   17.0392  N     
14   Cl       14.5167    5.9882   17.4937  Cl    
15   Cl       16.5387    7.6271   12.9009  Cl    
16   H        15.3580    7.5376   15.3804  H     
17   H        16.3602    2.9531   14.1816  H     
18   H        13.0142    1.9285   17.2165  H     
19   H        12.8750    3.5680   16.8504  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    8 2
     3    1    9 1
     4    2    3 1
     5    2    7 2
     6    3    4 2
     7    3   15 1
     8    4    5 1
     9    5    6 2
    10    5   14 1
    11    6    7 1
    12    6   10 1
    13   10   11 2
    14   10   12 2
    15   10   13 am
    16    4   16 1
    17    7   17 1
    18   13   18 1
    19   13   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.3880
  Crash		| -0.5351
  Polar		| 5.5964
  FragIndex	| 1
  FragRMSD	| 1.323