@<TRIPOS>MOLECULE
BindingDB_10859
 20 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4911    2.5290   15.9065  C     
2    C        -4.1205    2.5658   15.5592  C     
3    C        -3.6109    3.6493   14.8228  C     
4    C        -4.4542    4.7094   14.4237  C     
5    C        -5.8251    4.6602   14.7629  C     
6    C        -6.3403    3.5801   15.5056  C     
7    O        -5.9774   -0.0908   15.8884  O     
8    O        -5.1602    0.9454   18.1091  O     
9    S        -6.0847    1.1784   16.8353  S     
10   N        -7.6955    1.2629   17.2947  N     
11   C        -3.8772    5.8368   13.6566  C     
12   H        -3.4921    1.8150   15.8430  H     
13   H        -2.6150    3.6628   14.5885  H     
14   H        -6.4605    5.4154   14.4814  H     
15   H        -7.3362    3.5673   15.7523  H     
16   H        -8.1407    0.4529   17.6197  H     
17   H        -8.2217    2.0539   17.0941  H     
18   H        -3.0897    6.3200   14.2434  H     
19   H        -4.6263    6.5931   13.4000  H     
20   H        -3.4398    5.4652   12.7252  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
    20   11   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.6009
  Crash		| -0.8734
  Polar		| 2.6850
  FragIndex	| 1
  FragRMSD	| 1.191

@<TRIPOS>MOLECULE
BindingDB_10860
 23 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.5041    2.4639   15.9388  C     
2    C        -4.1436    2.5081   15.5616  C     
3    C        -3.6376    3.6204   14.8683  C     
4    C        -4.4796    4.7017   14.5282  C     
5    C        -5.8316    4.6647   14.9373  C     
6    C        -6.3434    3.5516   15.6321  C     
7    O        -5.8988   -0.1686   15.8928  O     
8    O        -5.2238    0.8845   18.1376  O     
9    S        -6.1042    1.0933   16.8319  S     
10   N        -7.7436    1.0727   17.2119  N     
11   C        -3.9558    5.8655   13.7726  C     
12   N        -2.9876    6.6213   14.5723  N     
13   H        -3.5173    1.7293   15.7902  H     
14   H        -2.6437    3.6315   14.6068  H     
15   H        -6.4552    5.4478   14.7352  H     
16   H        -7.3243    3.5524   15.9097  H     
17   H        -8.1776    0.2157   17.3575  H     
18   H        -8.2908    1.8631   17.0659  H     
19   H        -3.4803    5.5230   12.8512  H     
20   H        -4.7539    6.5538   13.4926  H     
21   H        -3.4448    6.9610   15.4236  H     
22   H        -2.6399    7.4137   14.0266  H     
23   H        -2.2046    6.0109   14.8309  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   11   12 1
    13    2   13 1
    14    3   14 1
    15    5   15 1
    16    6   16 1
    17   10   17 1
    18   10   18 1
    19   11   19 1
    20   11   20 1
    21   12   21 1
    22   12   22 1
    23   12   23 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4086
  Crash		| -0.6911
  Polar		| 2.3967
  FragIndex	| 1
  FragRMSD	| 1.179

@<TRIPOS>MOLECULE
BindingDB_10861
 26 26 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.5363    2.4160   15.9236  C     
2    C        -4.1796    2.4538   15.5361  C     
3    C        -3.6853    3.5500   14.8018  C     
4    C        -4.5369    4.6195   14.4444  C     
5    C        -5.8947    4.5585   14.8341  C     
6    C        -6.3926    3.4750   15.5718  C     
7    O        -5.9106   -0.2195   15.9579  O     
8    O        -5.2548    0.8992   18.1803  O     
9    S        -6.1301    1.0683   16.8624  S     
10   N        -7.7755    1.0559   17.2133  N     
11   C        -4.0288    5.8056   13.6894  C     
12   C        -3.1454    6.7461   14.5490  C     
13   N        -1.7092    6.4874   14.3846  N     
14   H        -3.5417    1.6963   15.7935  H     
15   H        -2.6973    3.5675   14.5425  H     
16   H        -6.5402    5.3206   14.5977  H     
17   H        -7.3720    3.4733   15.8654  H     
18   H        -8.2192    0.1914   17.3339  H     
19   H        -8.3102    1.8523   17.0698  H     
20   H        -3.4726    5.4780   12.8045  H     
21   H        -4.8737    6.3930   13.3233  H     
22   H        -3.3140    7.7786   14.2540  H     
23   H        -3.3964    6.6561   15.6131  H     
24   H        -1.4981    5.5100   14.6007  H     
25   H        -1.1825    7.0945   15.0277  H     
26   H        -1.4256    6.6943   13.4269  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   11   12 1
    13   12   13 1
    14    2   14 1
    15    3   15 1
    16    5   16 1
    17    6   17 1
    18   10   18 1
    19   10   19 1
    20   11   20 1
    21   11   21 1
    22   12   22 1
    23   12   23 1
    24   13   24 1
    25   13   25 1
    26   13   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7766
  Crash		| -0.9003
  Polar		| 2.2975
  FragIndex	| 1
  FragRMSD	| 1.136

@<TRIPOS>MOLECULE
BindingDB_10876
 21 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4957    2.4463   15.9807  C     
2    C        -4.1322    2.4798   15.6277  C     
3    C        -3.6077    3.5891   14.9414  C     
4    C        -4.4306    4.6860   14.5923  C     
5    C        -5.7917    4.6536   14.9826  C     
6    C        -6.3231    3.5413   15.6596  C     
7    O        -5.9155   -0.1838   15.9026  O     
8    O        -5.2461    0.8353   18.1725  O     
9    S        -6.1089    1.0755   16.8578  S     
10   N        -7.7548    1.0862   17.2045  N     
11   C        -3.8527    5.8852   13.9360  C     
12   O        -4.7855    6.5658   13.0999  O     
13   H        -3.5078    1.7087   15.8817  H     
14   H        -2.6084    3.5978   14.7095  H     
15   H        -6.4076    5.4426   14.7765  H     
16   H        -7.3130    3.5515   15.9297  H     
17   H        -8.1989    0.2395   17.4293  H     
18   H        -8.2769    1.8902   17.0850  H     
19   H        -3.5248    6.5692   14.7147  H     
20   H        -2.9960    5.6195   13.3190  H     
21   H        -4.8652    6.0040   12.2920  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   11   12 1
    13    2   13 1
    14    3   14 1
    15    5   15 1
    16    6   16 1
    17   10   17 1
    18   10   18 1
    19   11   19 1
    20   11   20 1
    21   12   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5134
  Crash		| -0.7388
  Polar		| 2.3008
  FragIndex	| 1
  FragRMSD	| 1.178

@<TRIPOS>MOLECULE
BindingDB_10877
 24 24 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.4818    2.4278   15.9205  C     
2    C        -4.1149    2.4765   15.5797  C     
3    C        -3.5969    3.5746   14.8670  C     
4    C        -4.4369    4.6409   14.4836  C     
5    C        -5.8121    4.5779   14.8134  C     
6    C        -6.3346    3.4832   15.5281  C     
7    O        -5.8851   -0.2134   15.9269  O     
8    O        -5.1876    0.8828   18.1590  O     
9    S        -6.0701    1.0683   16.8452  S     
10   N        -7.7021    1.0960   17.2369  N     
11   C        -3.8799    5.8228   13.7658  C     
12   C        -2.9409    6.6719   14.6547  C     
13   O        -2.6542    7.9188   14.0268  O     
14   H        -3.4827    1.7191   15.8530  H     
15   H        -2.5984    3.5909   14.6406  H     
16   H        -6.4449    5.3389   14.5485  H     
17   H        -7.3287    3.4596   15.7704  H     
18   H        -8.1412    0.2659   17.5142  H     
19   H        -8.2488    1.8738   17.0347  H     
20   H        -3.3287    5.4841   12.8829  H     
21   H        -4.6846    6.4730   13.4082  H     
22   H        -3.4147    6.8776   15.6203  H     
23   H        -1.9964    6.1499   14.8257  H     
24   H        -2.1015    8.4134   14.6693  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   11   12 1
    13   12   13 1
    14    2   14 1
    15    3   15 1
    16    5   16 1
    17    6   17 1
    18   10   18 1
    19   10   19 1
    20   11   20 1
    21   11   21 1
    22   12   22 1
    23   12   23 1
    24   13   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0219
  Crash		| -0.7926
  Polar		| 2.3459
  FragIndex	| 1
  FragRMSD	| 1.141

@<TRIPOS>MOLECULE
BindingDB_11377
 21 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        -8.0441    1.1485   16.9731  O     
2    S        -6.4865    1.3054   17.2750  S     
3    O        -6.4083    1.8536   18.7657  O     
4    N        -5.7756   -0.2141   17.2819  N     
5    O        -5.4786   -0.8003   16.1588  O     
6    C        -5.7070    2.4463   16.2160  C     
7    C        -6.4161    3.5455   15.6897  C     
8    C        -5.7696    4.4760   14.8556  C     
9    C        -4.4033    4.3269   14.5301  C     
10   C        -3.6982    3.2225   15.0579  C     
11   C        -4.3450    2.2912   15.8915  C     
12   C        -3.7435    5.3176   13.6487  C     
13   H        -5.4151   -0.5641   18.1109  H     
14   H        -4.6117   -1.2300   16.3205  H     
15   H        -7.4059    3.6801   15.9156  H     
16   H        -6.3060    5.2663   14.4846  H     
17   H        -2.7064    3.0859   14.8422  H     
18   H        -3.8094    1.5048   16.2692  H     
19   H        -4.2437    5.3391   12.6793  H     
20   H        -2.6887    5.0837   13.4847  H     
21   H        -3.8049    6.3093   14.1003  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
    21   12   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4263
  Crash		| -0.6471
  Polar		| 2.5433
  FragIndex	| 1
  FragRMSD	| 0.307

@<TRIPOS>MOLECULE
BindingDB_29277
 25 25 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.5387    2.4536   15.9215  C     
2    C        -4.1950    2.4471   15.4900  C     
3    C        -3.6726    3.5413   14.7917  C     
4    C        -4.4713    4.6793   14.5168  C     
5    C        -5.8197    4.6725   14.9428  C     
6    C        -6.3520    3.5689   15.6419  C     
7    S        -6.1361    1.0908   16.8301  S     
8    N        -7.7599    1.0918   17.2436  N     
9    O        -5.9271   -0.1856   15.9122  O     
10   O        -5.2390    0.9027   18.1299  O     
11   C        -3.9033    5.8171   13.7383  C     
12   C        -2.6443    6.4342   14.4060  C     
13   C        -1.9601    7.4043   13.5297  C     
14   O        -0.6168    7.3614   13.3744  O     
15   O        -2.6523    8.3878   12.9111  O     
16   H        -3.5960    1.6424   15.6755  H     
17   H        -2.7007    3.5147   14.4777  H     
18   H        -6.4274    5.4744   14.7543  H     
19   H        -7.3343    3.5860   15.9388  H     
20   H        -8.1606    0.2592   17.5546  H     
21   H        -8.3334    1.8198   16.9604  H     
22   H        -3.6507    5.4483   12.7364  H     
23   H        -4.6513    6.6052   13.6165  H     
24   H        -2.9358    6.9469   15.3280  H     
25   H        -1.9372    5.6439   14.6680  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 1
    13   12   13 1
    14   13   14 2
    15   13   15 1
    16    2   16 1
    17    3   17 1
    18    5   18 1
    19    6   19 1
    20    8   20 1
    21    8   21 1
    22   11   22 1
    23   11   23 1
    24   12   24 1
    25   12   25 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8508
  Crash		| -0.8104
  Polar		| 2.4146
  FragIndex	| 1
  FragRMSD	| 1.012

@<TRIPOS>MOLECULE
BindingDB_50236140
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -3.9316    2.5333   15.6342  C     
2    C        -5.3194    2.5281   15.8897  C     
3    C        -6.1074    3.6016   15.4248  C     
4    C        -5.5231    4.6714   14.7244  C     
5    C        -4.1326    4.6854   14.4812  C     
6    C        -3.3415    3.6049   14.9335  C     
7    S        -6.0437    1.2218   16.7743  S     
8    N        -7.6452    1.4753   17.1949  N     
9    O        -6.0240   -0.0454   15.8197  O     
10   O        -5.1930    0.9003   18.0753  O     
11   C        -3.5992    5.6801   13.8321  C     
12   C        -3.1168    6.5946   13.2321  C     
13   H        -3.3350    1.7608   15.9493  H     
14   H        -7.1178    3.6144   15.5789  H     
15   H        -6.1258    5.4360   14.4034  H     
16   H        -2.3312    3.5930   14.7592  H     
17   H        -8.1522    0.7685   17.6088  H     
18   H        -8.0489    2.3343   17.0297  H     
19   H        -2.7452    7.2993   12.7690  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2    7 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    5   11 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 3
    13    1   13 1
    14    3   14 1
    15    4   15 1
    16    6   16 1
    17    8   17 1
    18    8   18 1
    19   12   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4265
  Crash		| -0.7822
  Polar		| 2.6866
  FragIndex	| 1
  FragRMSD	| 1.442

@<TRIPOS>MOLECULE
BindingDB_50415858
 37 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -4.1278    2.4056   15.5018  C     
2    C        -3.5904    3.4533   14.7327  C     
3    C        -4.3867    4.5596   14.3569  C     
4    C        -5.7404    4.5857   14.7746  C     
5    C        -6.2753    3.5432   15.5570  C     
6    C        -5.4746    2.4391   15.9148  C     
7    S        -6.1049    1.1263   16.8716  S     
8    N        -7.7508    1.1221   17.1982  N     
9    O        -5.9094   -0.1729   15.9803  O     
10   O        -5.2513    0.8873   18.1914  O     
11   C        -3.7944    5.6554   13.5295  C     
12   C        -1.7347    7.1387   13.9797  C     
13   C        -0.8865    7.9343   14.8561  C     
14   O        -1.3830    6.9917   12.8201  O     
15   C        -1.4142    9.3684   15.1316  C     
16   C        -1.5331   10.2488   13.8601  C     
17   N        -2.0085   11.5953   14.1964  N     
18   C        -3.0855    6.7580   14.3819  C     
19   H        -3.5260    1.6203   15.7572  H     
20   H        -2.6081    3.4051   14.4461  H     
21   H        -6.3404    5.3766   14.5226  H     
22   H        -7.2517    3.5955   15.8597  H     
23   H        -8.2290    0.2749   17.1844  H     
24   H        -8.2488    1.9496   17.1484  H     
25   H        -3.1011    5.2048   12.8210  H     
26   H        -4.5766    6.1325   12.9285  H     
27   H        -0.7977    7.4117   15.8079  H     
28   H         0.1229    8.0070   14.4384  H     
29   H        -2.3952    9.3003   15.6177  H     
30   H        -0.7379    9.8526   15.8379  H     
31   H        -0.5590   10.3345   13.3715  H     
32   H        -2.2418    9.8065   13.1579  H     
33   H        -2.9005   11.5291   14.6969  H     
34   H        -2.1419   12.1317   13.3349  H     
35   H        -1.3201   12.0703   14.7884  H     
36   H        -3.7072    7.6584   14.3531  H     
37   H        -3.0464    6.4383   15.4242  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   18 1
    13   12   13 1
    14   12   14 2
    15   12   18 1
    16   13   15 1
    17   15   16 1
    18   16   17 1
    19    1   19 1
    20    2   20 1
    21    4   21 1
    22    5   22 1
    23    8   23 1
    24    8   24 1
    25   11   25 1
    26   11   26 1
    27   13   27 1
    28   13   28 1
    29   15   29 1
    30   15   30 1
    31   16   31 1
    32   16   32 1
    33   17   33 1
    34   17   34 1
    35   17   35 1
    36   18   36 1
    37   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.8245
  Crash		| -1.1723
  Polar		| 2.4211
  FragIndex	| 1
  FragRMSD	| 1.083

@<TRIPOS>MOLECULE
BindingDB_50415863
 23 23 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -4.1962    2.4891   15.5021  C     
2    C        -3.6891    3.6041   14.8008  C     
3    C        -4.5142    4.7165   14.5072  C     
4    C        -5.8622    4.6758   14.9302  C     
5    C        -6.3755    3.5634   15.6327  C     
6    C        -5.5407    2.4668   15.9243  C     
7    S        -6.1303    1.0884   16.8131  S     
8    N        -7.7599    1.0691   17.2191  N     
9    O        -5.9090   -0.1777   15.8802  O     
10   O        -5.2499    0.8913   18.1200  O     
11   C        -3.9753    5.8741   13.7420  C     
12   C        -2.9367    6.7013   14.5311  C     
13   H        -3.5774    1.7011   15.6971  H     
14   H        -2.7124    3.5909   14.5014  H     
15   H        -6.4928    5.4608   14.7302  H     
16   H        -7.3583    3.5630   15.9274  H     
17   H        -8.1641    0.2226   17.4822  H     
18   H        -8.3333    1.8126   16.9746  H     
19   H        -3.5170    5.5071   12.8242  H     
20   H        -4.7819    6.5485   13.4500  H     
21   H        -3.3561    7.0485   15.4765  H     
22   H        -2.6477    7.5788   13.9463  H     
23   H        -2.0429    6.1114   14.7322  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 1
    13    1   13 1
    14    2   14 1
    15    4   15 1
    16    5   16 1
    17    8   17 1
    18    8   18 1
    19   11   19 1
    20   11   20 1
    21   12   21 1
    22   12   22 1
    23   12   23 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6320
  Crash		| -0.7010
  Polar		| 2.3681
  FragIndex	| 1
  FragRMSD	| 1.141