@<TRIPOS>MOLECULE
BindingDB_8043
 34 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.4051   46.1420    1.6515  C     
2    C         6.4432   48.1599    1.2296  C     
3    C         5.2987   48.7020    1.8604  C     
4    N         6.4614   46.7936    1.1362  N     
5    C         5.2154   44.6845    1.6860  C     
6    C         7.5743   48.9123    0.6476  C     
7    S         4.3384   47.3297    2.2705  S     
8    C         4.8772   50.0219    2.1860  C     
9    C         5.7071   51.1696    2.1335  C     
10   C         5.1782   52.4023    2.5410  C     
11   C         3.0888   51.4002    3.0097  C     
12   N         3.6029   50.1995    2.6220  N     
13   N         3.8958   52.4813    2.9696  N     
14   N         1.8254   51.5818    3.4515  N     
15   C         0.7930   50.6853    3.4950  C     
16   C        -0.4284   48.7159    2.6672  C     
17   C         0.7304   49.5186    2.6918  C     
18   C        -0.3351   51.0031    4.3025  C     
19   C        -1.4828   50.1969    4.2973  C     
20   C        -1.5221   49.0349    3.5060  C     
21   Cl       -2.9308   48.0809    3.4728  Cl    
22   H         5.2200   44.2807    0.6758  H     
23   H         4.2677   44.4344    2.1623  H     
24   H         6.0271   44.2308    2.2555  H     
25   H         7.1960   49.6552   -0.0481  H     
26   H         8.2448   48.2465    0.1030  H     
27   H         8.1509   49.3944    1.4323  H     
28   H         6.6968   51.1292    1.8921  H     
29   H         5.7574   53.2420    2.5233  H     
30   H         1.6321   52.4597    3.8213  H     
31   H        -0.4652   47.9028    2.0524  H     
32   H         1.5019   49.2862    2.0528  H     
33   H        -0.3353   51.8305    4.8963  H     
34   H        -2.2879   50.4437    4.8732  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16   14   15 1
    17   15   17 1
    18   15   18 2
    19   16   17 2
    20   16   20 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24    5   22 1
    25    5   23 1
    26    5   24 1
    27    6   25 1
    28    6   26 1
    29    6   27 1
    30    9   28 1
    31   10   29 1
    32   14   30 1
    33   16   31 1
    34   17   32 1
    35   18   33 1
    36   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2541
  Crash		| -0.8470
  Polar		| 3.1501
  FragIndex	| 1
  FragRMSD	| 0.223

@<TRIPOS>MOLECULE
BindingDB_8046
 34 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.1951   46.1313    1.4779  C     
2    C         6.4809   48.0389    1.3832  C     
3    C         5.3092   48.6665    1.8731  C     
4    N         6.3808   46.6959    1.1867  N     
5    C         4.8609   44.7083    1.3830  C     
6    C         7.7782   48.6765    1.0929  C     
7    S         4.1665   47.3864    2.0239  S     
8    C         4.9623   50.0041    2.2186  C     
9    C         5.8119   51.1314    2.1249  C     
10   C         5.3021   52.3957    2.4624  C     
11   C         3.1877   51.4544    2.9621  C     
12   N         3.6859   50.2337    2.6428  N     
13   N         4.0156   52.5273    2.8724  N     
14   N         1.9063   51.6676    3.3469  N     
15   C         0.8575   50.7918    3.4457  C     
16   C        -1.3112   50.3270    4.4999  C     
17   C        -0.1843   51.1498    4.3293  C     
18   C         0.7105   49.6065    2.6833  C     
19   C        -0.4198   48.7809    2.8502  C     
20   C        -1.4248   49.1314    3.7693  C     
21   F        -2.4585   48.3535    3.9354  F     
22   H         5.0017   44.3631    0.3587  H     
23   H         3.8217   44.5409    1.6741  H     
24   H         5.5100   44.1368    2.0485  H     
25   H         7.6651   49.4086    0.2926  H     
26   H         8.5215   47.9410    0.7778  H     
27   H         8.1528   49.1612    1.9923  H     
28   H         6.7817   51.0625    1.8271  H     
29   H         5.8926   53.2240    2.3917  H     
30   H         1.7054   52.5781    3.6174  H     
31   H        -2.0390   50.6005    5.1619  H     
32   H        -0.1189   52.0144    4.8683  H     
33   H         1.4063   49.3557    1.9789  H     
34   H        -0.5154   47.9219    2.3048  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16   14   15 1
    17   15   17 1
    18   15   18 2
    19   16   17 2
    20   16   20 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24    5   22 1
    25    5   23 1
    26    5   24 1
    27    6   25 1
    28    6   26 1
    29    6   27 1
    30    9   28 1
    31   10   29 1
    32   14   30 1
    33   16   31 1
    34   17   32 1
    35   18   33 1
    36   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.4176
  Crash		| -0.8418
  Polar		| 3.0378
  FragIndex	| 1
  FragRMSD	| 0.169

@<TRIPOS>MOLECULE
BindingDB_8049
 37 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.3218   46.1233    1.5196  C     
2    C         6.4759   48.1020    1.2908  C     
3    C         5.3065   48.6689    1.8548  C     
4    N         6.4507   46.7501    1.1328  N     
5    C         5.0825   44.6793    1.4884  C     
6    C         7.6962   48.8218    0.8647  C     
7    S         4.2521   47.3228    2.1072  S     
8    C         4.9034   49.9893    2.2071  C     
9    C         5.7374   51.1344    2.1401  C     
10   C         5.2075   52.3797    2.5216  C     
11   C         3.1015   51.3688    2.9985  C     
12   N         3.6313   50.1661    2.6397  N     
13   N         3.9172   52.4594    2.9396  N     
14   N         1.8172   51.5639    3.3925  N     
15   C         0.7496   50.7020    3.4743  C     
16   C        -1.5383   50.3344    4.3223  C     
17   C        -0.4025   51.1546    4.1672  C     
18   C         0.6974   49.4004    2.9113  C     
19   C        -0.4357   48.5747    3.0717  C     
20   C        -1.5782   49.0271    3.7864  C     
21   C        -2.7963   48.1926    3.9836  C     
22   F        -2.7207   46.9287    3.4501  F     
23   F        -3.0444   48.0134    5.3320  F     
24   F        -3.8919   48.8100    3.4141  F     
25   H         5.1827   44.3029    0.4672  H     
26   H         4.0731   44.4618    1.8517  H     
27   H         5.8081   44.1737    2.1287  H     
28   H         7.4370   49.5725    0.1092  H     
29   H         8.4339   48.1405    0.4281  H     
30   H         8.1516   49.3025    1.7292  H     
31   H         6.7079   51.0930    1.8364  H     
32   H         5.7954   53.2206    2.4873  H     
33   H         1.6053   52.4769    3.6372  H     
34   H        -2.3462   50.7156    4.8268  H     
35   H        -0.4052   52.0909    4.5844  H     
36   H         1.4796   49.0288    2.3613  H     
37   H        -0.4206   47.6336    2.6534  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    4 1
     6    2    6 1
     7    3    7 1
     8    3    8 1
     9    8    9 1
    10    8   12 2
    11    9   10 2
    12   10   13 1
    13   11   12 1
    14   11   13 2
    15   11   14 1
    16   14   15 1
    17   15   17 1
    18   15   18 2
    19   16   17 2
    20   16   20 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   23 1
    26   21   24 1
    27    5   25 1
    28    5   26 1
    29    5   27 1
    30    6   28 1
    31    6   29 1
    32    6   30 1
    33    9   31 1
    34   10   32 1
    35   14   33 1
    36   16   34 1
    37   17   35 1
    38   18   36 1
    39   19   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9357
  Crash		| -0.7675
  Polar		| 3.1629
  FragIndex	| 1
  FragRMSD	| 0.127

@<TRIPOS>MOLECULE
BindingDB_8066
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.2844   46.1251    1.4980  C     
2    C         6.4802   48.0813    1.3171  C     
3    C         5.3057   48.6706    1.8454  C     
4    N         6.4395   46.7314    1.1525  N     
5    C         7.7306   48.7706    0.9402  C     
6    S         4.2121   47.3416    2.0399  S     
7    C         4.9120   49.9970    2.1949  C     
8    C         5.7428   51.1431    2.1030  C     
9    C         5.1999   52.3896    2.4636  C     
10   C         3.1160   51.3802    2.9656  C     
11   N         3.6460   50.1723    2.6357  N     
12   N         3.9141   52.4807    2.8859  N     
13   N         1.8327   51.5757    3.3468  N     
14   C         0.8001   50.6868    3.4357  C     
15   C        -0.3642   48.5885    2.9185  C     
16   C         0.7179   49.4647    2.7275  C     
17   C        -0.2951   51.0419    4.2466  C     
18   C        -1.3849   50.1776    4.4190  C     
19   C        -1.4614   48.9050    3.7783  C     
20   C         5.0316   44.6865    1.4926  C     
21   N        -2.5354   48.0489    3.9656  N     
22   C        -2.6896   46.8360    3.1763  C     
23   C        -3.5533   48.3093    4.9724  C     
24   H         7.5307   49.5030    0.1561  H     
25   H         8.4781   48.0633    0.5651  H     
26   H         8.1470   49.2707    1.8106  H     
27   H         6.7108   51.1018    1.7778  H     
28   H         5.7741   53.2361    2.4041  H     
29   H         1.6110   52.4841    3.6051  H     
30   H        -0.3449   47.7095    2.3940  H     
31   H         1.4292   49.2163    2.0433  H     
32   H        -0.2993   51.9439    4.7344  H     
33   H        -2.1392   50.4951    5.0333  H     
34   H         5.1728   44.2778    0.4890  H     
35   H         4.0114   44.4751    1.8196  H     
36   H         5.7292   44.2000    2.1720  H     
37   H        -2.7389   47.0824    2.1071  H     
38   H        -3.5910   46.2559    3.4141  H     
39   H        -1.8406   46.1659    3.3527  H     
40   H        -3.0839   48.3878    5.9557  H     
41   H        -4.3215   47.5348    5.0529  H     
42   H        -4.0678   49.2444    4.7408  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    6 1
     3    1   20 1
     4    2    3 2
     5    2    4 1
     6    2    5 1
     7    3    6 1
     8    3    7 1
     9    7    8 1
    10    7   11 2
    11    8    9 2
    12    9   12 1
    13   10   11 1
    14   10   12 2
    15   10   13 1
    16   13   14 1
    17   14   16 1
    18   14   17 2
    19   15   16 2
    20   15   19 1
    21   17   18 1
    22   18   19 2
    23   19   21 1
    24   21   22 1
    25   21   23 1
    26    5   24 1
    27    5   25 1
    28    5   26 1
    29    8   27 1
    30    9   28 1
    31   13   29 1
    32   15   30 1
    33   16   31 1
    34   17   32 1
    35   18   33 1
    36   20   34 1
    37   20   35 1
    38   20   36 1
    39   22   37 1
    40   22   38 1
    41   22   39 1
    42   23   40 1
    43   23   41 1
    44   23   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6591
  Crash		| -1.2490
  Polar		| 3.1551
  FragIndex	| 1
  FragRMSD	| 0.139