@<TRIPOS>MOLECULE
BindingDB_10857
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9062    4.3517   15.5579  C     
2    C        15.0225    5.2818   14.9665  C     
3    C        15.5143    6.3424   14.1856  C     
4    C        16.9039    6.4825   13.9788  C     
5    C        17.7896    5.5523   14.5575  C     
6    C        17.2965    4.4906   15.3374  C     
7    O        15.3323    1.7370   15.6612  O     
8    O        16.2124    2.8551   17.8293  O     
9    S        15.3050    3.0554   16.5448  S     
10   N        13.7208    3.2987   17.0185  N     
11   N        17.3782    7.4948   13.2367  N     
12   H        14.0113    5.2032   15.1037  H     
13   H        14.8608    7.0110   13.7732  H     
14   H        18.7986    5.6418   14.4172  H     
15   H        17.9537    3.8262   15.7558  H     
16   H        13.2509    2.6235   17.5161  H     
17   H        13.3067    4.1633   16.8746  H     
18   H        18.3314    7.5878   13.0953  H     
19   H        16.7723    8.1356   12.8396  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    9 2
    10    8    9 2
    11    9   10 am
    12    2   12 1
    13    3   13 1
    14    5   14 1
    15    6   15 1
    16   10   16 1
    17   10   17 1
    18   11   18 1
    19   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7245
  Crash		| -0.4567
  Polar		| 3.0116
  FragIndex	| 1
  FragRMSD	| 1.143

@<TRIPOS>MOLECULE
BindingDB_10863
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9225    4.3501   15.5588  C     
2    C        17.3127    4.4601   15.3442  C     
3    C        17.8168    5.5108   14.5532  C     
4    C        16.9430    6.4478   13.9672  C     
5    C        15.5511    6.3320   14.1635  C     
6    C        15.0516    5.2805   14.9549  C     
7    O        15.3229    1.7193   15.7062  O     
8    O        16.1851    2.8999   17.8440  O     
9    S        15.2865    3.0663   16.5466  S     
10   N        13.6876    3.2811   17.0050  N     
11   N        17.4590    7.4398   13.2217  N     
12   Cl       14.4432    7.4196   13.4793  Cl    
13   H        17.9680    3.7864   15.7572  H     
14   H        18.8265    5.5879   14.4121  H     
15   H        14.0373    5.2018   15.0827  H     
16   H        13.2430    2.6073   17.5386  H     
17   H        13.2688    4.1343   16.8548  H     
18   H        16.8723    8.0904   12.8112  H     
19   H        18.4174    7.5023   13.0947  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    9 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    5   12 1
    10    7    9 2
    11    8    9 2
    12    9   10 am
    13    2   13 1
    14    3   14 1
    15    6   15 1
    16   10   16 1
    17   10   17 1
    18   11   18 1
    19   11   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9364
  Crash		| -0.4995
  Polar		| 3.0533
  FragIndex	| 1
  FragRMSD	| 1.094

@<TRIPOS>MOLECULE
BindingDB_11381
 20 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        16.4095    2.8384   17.6590  O     
2    S        15.3465    3.0535   16.4966  S     
3    O        15.3485    1.7082   15.6570  O     
4    N        13.8872    3.1694   17.3181  N     
5    O        12.8926    3.8569   16.8460  O     
6    C        15.8920    4.3950   15.5305  C     
7    C        17.2648    4.5872   15.2683  C     
8    C        17.7114    5.6840   14.4945  C     
9    C        16.7730    6.6191   13.9519  C     
10   C        15.3987    6.3922   14.2270  C     
11   C        14.9608    5.2935   14.9831  C     
12   Cl       19.3968    5.7810   14.2817  Cl    
13   N        17.1166    7.6974   13.1784  N     
14   O        16.2997    8.4587   12.7193  O     
15   O        18.3390    7.9988   12.8409  O     
16   H        13.7836    2.6922   18.1583  H     
17   H        13.1066    4.7893   17.0406  H     
18   H        17.9456    3.9242   15.6438  H     
19   H        14.6883    7.0307   13.8689  H     
20   H        13.9585    5.1619   15.1252  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 2
     3    2    4 1
     4    2    6 1
     5    4    5 1
     6    6    7 1
     7    6   11 2
     8    7    8 2
     9    8    9 1
    10    8   12 1
    11    9   10 2
    12    9   13 am
    13   10   11 1
    14   13   14 2
    15   13   15 1
    16    4   16 1
    17    5   17 1
    18    7   18 1
    19   10   19 1
    20   11   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2276
  Crash		| -1.0189
  Polar		| 2.9407
  FragIndex	| 1
  FragRMSD	| 1.100

@<TRIPOS>MOLECULE
BindingDB_11383
 20 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        13.7195    2.7479   16.5022  O     
2    S        15.2660    3.0335   16.7397  S     
3    O        15.4807    3.5202   18.2363  O     
4    N        16.1480    1.6186   16.5402  N     
5    O        15.5008    0.5080   16.3908  O     
6    C        15.8428    4.2844   15.6726  C     
7    C        14.9553    5.2232   15.1076  C     
8    C        15.4426    6.2671   14.2992  C     
9    C        16.8233    6.3814   14.0478  C     
10   C        17.7125    5.4391   14.6008  C     
11   C        17.2245    4.3968   15.4106  C     
12   N        17.2917    7.3900   13.2920  N     
13   H        17.0482    1.6770   16.1876  H     
14   H        15.9449   -0.1413   16.9740  H     
15   H        13.9510    5.1645   15.2876  H     
16   H        14.7883    6.9511   13.9095  H     
17   H        18.7179    5.5109   14.4239  H     
18   H        17.8869    3.7267   15.8108  H     
19   H        18.2439    7.4711   13.1257  H     
20   H        16.6809    8.0463   12.9213  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 2
     3    2    4 1
     4    2    6 1
     5    4    5 1
     6    6    7 1
     7    6   11 2
     8    7    8 2
     9    8    9 1
    10    9   10 2
    11    9   12 1
    12   10   11 1
    13    4   13 1
    14    5   14 1
    15    7   15 1
    16    8   16 1
    17   10   17 1
    18   11   18 1
    19   12   19 1
    20   12   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5537
  Crash		| -0.5954
  Polar		| 2.6132
  FragIndex	| 1
  FragRMSD	| 0.394

@<TRIPOS>MOLECULE
BindingDB_11597
 24 24 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7433    6.5830   14.0389  C     
2    C        15.3679    6.4335   14.3038  C     
3    C        14.8931    5.3420   15.0441  C     
4    C        15.7928    4.3630   15.5171  C     
5    C        17.1743    4.5053   15.2451  C     
6    C        17.6532    5.6187   14.5222  C     
7    N        17.1573    7.6478   13.2880  N     
8    C        17.7470    8.7377   13.7437  C     
9    C        18.1211    9.7720   12.8154  C     
10   O        17.9707    8.8940   14.9355  O     
11   N        13.6114    3.0002   16.9073  N     
12   S        15.2427    3.0324   16.5077  S     
13   O        15.3657    1.6984   15.6538  O     
14   O        16.1714    2.8514   17.7834  O     
15   Cl       19.3250    5.7405   14.2342  Cl    
16   H        14.7089    7.1393   13.9654  H     
17   H        13.8981    5.2706   15.2398  H     
18   H        17.8318    3.7907   15.5755  H     
19   H        16.9589    7.6071   12.3279  H     
20   H        18.8078    9.3702   12.0691  H     
21   H        18.6180   10.6045   13.3183  H     
22   H        17.2356   10.1563   12.3092  H     
23   H        13.1705    2.1271   17.0057  H     
24   H        13.0718    3.7903   16.8276  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    4   12 1
     8    5    6 2
     9    6   15 1
    10    7    8 am
    11    8    9 1
    12    8   10 2
    13   11   12 am
    14   12   13 2
    15   12   14 2
    16    2   16 1
    17    3   17 1
    18    5   18 1
    19    7   19 1
    20    9   20 1
    21    9   21 1
    22    9   22 1
    23   11   23 1
    24   11   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2149
  Crash		| -0.3962
  Polar		| 2.9665
  FragIndex	| 1
  FragRMSD	| 1.082

@<TRIPOS>MOLECULE
BindingDB_11605
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.9805    6.4818   14.0180  C     
2    C        15.5808    6.3469   14.1918  C     
3    C        15.0653    5.2712   14.9413  C     
4    C        15.9270    4.3314   15.5299  C     
5    C        17.3167    4.4580   15.3410  C     
6    C        17.8458    5.5297   14.5960  C     
7    N        17.4984    7.5067   13.3105  N     
8    N        13.6998    3.2336   16.9784  N     
9    S        15.3016    3.0425   16.5132  S     
10   O        15.3700    1.6915   15.6787  O     
11   O        16.1595    2.8748   17.8433  O     
12   F        19.1419    5.6268   14.4579  F     
13   Cl       14.4933    7.4646   13.5248  Cl    
14   H        14.0503    5.1864   15.0654  H     
15   H        17.9589    3.7753   15.7578  H     
16   H        18.4610    7.5943   13.2016  H     
17   H        16.9110    8.1689   12.9142  H     
18   H        13.3165    2.5832   17.5920  H     
19   H        13.2986    4.1142   16.9248  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2   13 1
     6    3    4 2
     7    4    5 1
     8    4    9 1
     9    5    6 2
    10    6   12 1
    11    8    9 am
    12    9   10 2
    13    9   11 2
    14    3   14 1
    15    5   15 1
    16    7   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0595
  Crash		| -0.4241
  Polar		| 2.9855
  FragIndex	| 1
  FragRMSD	| 1.096

@<TRIPOS>MOLECULE
BindingDB_11608
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.8852    6.5412   13.9549  C     
2    C        15.4928    6.3693   14.1305  C     
3    C        15.0022    5.2952   14.8996  C     
4    C        15.8900    4.3844   15.5045  C     
5    C        17.2761    4.5366   15.3083  C     
6    C        17.7781    5.6087   14.5406  C     
7    N        17.3575    7.5840   13.2359  N     
8    N        13.7179    3.3295   17.0664  N     
9    S        15.2884    3.1005   16.5235  S     
10   O        15.3062    1.7543   15.6904  O     
11   O        16.2227    2.9461   17.7974  O     
12   Cl       14.3680    7.4425   13.4454  Cl    
13   Cl       19.4570    5.7451   14.3599  Cl    
14   H        13.9947    5.1830   15.0289  H     
15   H        17.9317    3.8753   15.7347  H     
16   H        18.3120    7.6992   13.1146  H     
17   H        16.7406    8.2227   12.8415  H     
18   H        13.3210    2.6759   17.6593  H     
19   H        13.2683    4.1803   16.9054  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2   12 1
     6    3    4 2
     7    4    5 1
     8    4    9 1
     9    5    6 2
    10    6   13 1
    11    8    9 am
    12    9   10 2
    13    9   11 2
    14    3   14 1
    15    5   15 1
    16    7   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7697
  Crash		| -0.5521
  Polar		| 3.1152
  FragIndex	| 1
  FragRMSD	| 1.057

@<TRIPOS>MOLECULE
BindingDB_11609
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.9552    6.5648   14.0192  C     
2    C        15.5616    6.4219   14.1947  C     
3    C        15.0496    5.3385   14.9342  C     
4    C        15.9182    4.3890   15.5094  C     
5    C        17.3081    4.5189   15.3096  C     
6    C        17.8293    5.6008   14.5706  C     
7    N        17.4338    7.6224   13.3307  N     
8    N        13.7155    3.3005   17.0158  N     
9    S        15.3025    3.0949   16.5052  S     
10   O        15.3373    1.7454   15.6770  O     
11   O        16.2165    2.9320   17.7950  O     
12   Cl       19.5105    5.7101   14.3858  Cl    
13   Br       14.3616    7.6551   13.4780  Br    
14   H        14.0388    5.2523   15.0650  H     
15   H        17.9493    3.8330   15.7172  H     
16   H        18.3898    7.7323   13.2039  H     
17   H        16.8250    8.2856   12.9663  H     
18   H        13.2935    2.6090   17.5476  H     
19   H        13.2551    4.1426   16.8559  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2   13 1
     6    3    4 2
     7    4    5 1
     8    4    9 1
     9    5    6 2
    10    6   12 1
    11    8    9 am
    12    9   10 2
    13    9   11 2
    14    3   14 1
    15    5   15 1
    16    7   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7439
  Crash		| -0.6746
  Polar		| 3.0963
  FragIndex	| 1
  FragRMSD	| 1.099

@<TRIPOS>MOLECULE
BindingDB_11610
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.9961    6.5518   14.0213  C     
2    C        15.6027    6.4460   14.2074  C     
3    C        15.0696    5.3742   14.9512  C     
4    C        15.9186    4.3968   15.5149  C     
5    C        17.3099    4.4939   15.3104  C     
6    C        17.8528    5.5695   14.5776  C     
7    N        17.4932    7.5849   13.3170  N     
8    N        13.6930    3.3068   17.0027  N     
9    S        15.2790    3.1074   16.4955  S     
10   O        15.3085    1.7636   15.6511  O     
11   O        16.1893    2.9141   17.7855  O     
12   Cl       19.5367    5.6562   14.4046  Cl    
13   I        14.3089    7.8400   13.4266  I     
14   H        14.0564    5.3188   15.0852  H     
15   H        17.9376    3.7887   15.7119  H     
16   H        18.4494    7.6624   13.1761  H     
17   H        16.8983    8.2554   12.9435  H     
18   H        13.2779    2.6150   17.5422  H     
19   H        13.2718    4.1748   16.9164  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    2   13 1
     6    3    4 2
     7    4    5 1
     8    4    9 1
     9    5    6 2
    10    6   12 1
    11    8    9 am
    12    9   10 2
    13    9   11 2
    14    3   14 1
    15    5   15 1
    16    7   16 1
    17    7   17 1
    18    8   18 1
    19    8   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.3406
  Crash		| -1.0452
  Polar		| 3.1132
  FragIndex	| 1
  FragRMSD	| 1.101

@<TRIPOS>MOLECULE
BindingDB_12161
 22 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7604    6.6774   14.3285  C     
2    C        15.7799    4.3563   15.6492  C     
3    C        14.8919    5.3486   15.2038  C     
4    C        15.3781    6.4936   14.5489  C     
5    C        17.6460    5.6472   14.7336  C     
6    C        17.1489    4.4900   15.3680  C     
7    O        15.4176    1.7160   15.6370  O     
8    O        15.9960    2.7286   17.9125  O     
9    S        15.2053    2.9893   16.5577  S     
10   N        13.5473    2.9775   16.8165  N     
11   N        17.1015    7.8534   13.7282  N     
12   N        18.1099    8.6897   14.0849  N     
13   Cl       19.3247    5.6591   14.4506  Cl    
14   H        13.8863    5.2632   15.3466  H     
15   H        14.6951    7.2083   14.2408  H     
16   H        17.7914    3.7500   15.6557  H     
17   H        13.0347    2.1746   16.6488  H     
18   H        13.1181    3.7535   17.2166  H     
19   H        16.4895    8.2168   13.0832  H     
20   H        17.9013    9.0898   15.0151  H     
21   H        18.1800    9.4503   13.3955  H     
22   H        19.0053    8.1878   14.1377  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1   11 1
     4    2    3 2
     5    2    6 1
     6    2    9 1
     7    3    4 1
     8    5    6 2
     9    5   13 1
    10    7    9 2
    11    8    9 2
    12    9   10 am
    13   11   12 1
    14    3   14 1
    15    4   15 1
    16    6   16 1
    17   10   17 1
    18   10   18 1
    19   11   19 1
    20   12   20 1
    21   12   21 1
    22   12   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0541
  Crash		| -0.5292
  Polar		| 2.7652
  FragIndex	| 1
  FragRMSD	| 1.114

@<TRIPOS>MOLECULE
BindingDB_50160668
 22 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        15.2418    3.0163   16.5453  S     
2    C        15.9137    4.2503   15.5284  C     
3    O        15.4061    1.6745   15.7213  O     
4    O        16.0294    2.8032   17.9084  O     
5    N        13.5882    3.1093   16.7941  N     
6    C        15.0785    5.2064   14.9142  C     
7    C        17.3070    4.3521   15.3793  C     
8    C        17.0369    6.4400   14.1117  C     
9    N        17.4897    7.5587   13.4919  N     
10   C        15.6400    6.2769   14.1923  C     
11   C        17.8676    5.4557   14.7047  C     
12   C        18.3598    8.5410   14.0585  C     
13   H        13.0457    2.3108   16.7100  H     
14   H        13.1864    3.9501   17.1033  H     
15   H        14.0612    5.1560   15.0102  H     
16   H        17.9171    3.6437   15.7924  H     
17   H        17.1158    7.7565   12.6080  H     
18   H        15.0063    6.9755   13.7741  H     
19   H        18.8854    5.5108   14.6431  H     
20   H        17.8035    9.1304   14.8026  H     
21   H        18.6855    9.2001   13.2563  H     
22   H        19.2697    8.1057   14.5235  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    4 2
     4    1    5 am
     5    2    6 2
     6    2    7 1
     7    6   10 1
     8    7   11 2
     9    8    9 1
    10    8   10 2
    11    8   11 1
    12    9   12 1
    13    5   13 1
    14    5   14 1
    15    6   15 1
    16    7   16 1
    17    9   17 1
    18   10   18 1
    19   11   19 1
    20   12   20 1
    21   12   21 1
    22   12   22 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2647
  Crash		| -0.3279
  Polar		| 2.9272
  FragIndex	| 1
  FragRMSD	| 1.136