@<TRIPOS>MOLECULE
BindingDB_10874
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.1131    5.4093   15.1058  C     
2    C        19.5085    6.3145   14.1055  C     
3    C        18.5585    6.8641   13.2198  C     
4    C        17.1980    6.5052   13.3115  C     
5    C        17.7563    5.0378   15.2003  C     
6    C        16.8224    5.5939   14.3063  C     
7    C        15.9197    3.9499   15.9850  C     
8    O        18.9537    7.7590   12.2704  O     
9    S        15.2999    4.9226   14.7062  S     
10   N        17.2513    4.1516   16.1005  N     
11   N        13.3619    3.1944   16.7630  N     
12   O        15.1704    1.3992   16.3825  O     
13   S        14.9943    2.8663   16.9722  S     
14   O        15.3595    2.9871   18.5150  O     
15   H        19.7967    5.0193   15.7573  H     
16   H        20.4910    6.5707   14.0234  H     
17   H        16.5004    6.8862   12.6702  H     
18   H        19.8807    7.4842   12.0279  H     
19   H        12.7010    2.5611   17.0942  H     
20   H        13.0912    4.0301   16.3384  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    3    8 1
     6    4    6 1
     7    5    6 2
     8    5   10 1
     9    6    9 1
    10    7    9 1
    11    7   10 2
    12    7   13 1
    13   11   13 am
    14   12   13 2
    15   13   14 2
    16    1   15 1
    17    2   16 1
    18    4   17 1
    19    8   18 1
    20   11   19 1
    21   11   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.7868
  Crash		| -1.0267
  Polar		| 2.0873
  FragIndex	| 1
  FragRMSD	| 1.019

@<TRIPOS>MOLECULE
BindingDB_10882
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.8194    5.0343   15.2458  C     
2    C        19.2732    6.0899   14.4225  C     
3    C        18.3559    6.9192   13.7313  C     
4    C        16.9653    6.6719   13.8419  C     
5    O        18.8355    7.9070   12.9293  O     
6    C        18.6916    9.2835   13.3512  C     
7    C        18.8760    9.5278   14.8544  C     
8    C        17.4395    4.8127   15.3773  C     
9    C        16.5322    5.6206   14.6742  C     
10   C        15.5424    3.8463   16.1699  C     
11   S        14.9680    5.0713   15.1000  S     
12   N        16.8888    3.8804   16.1882  N     
13   N        15.1759    1.2618   17.3317  N     
14   O        14.7107    3.4851   18.6641  O     
15   S        14.6045    2.8345   17.2153  S     
16   O        13.0849    2.8400   16.7469  O     
17   H        19.4790    4.4295   15.7265  H     
18   H        20.2801    6.2226   14.3110  H     
19   H        16.3009    7.2318   13.3095  H     
20   H        19.4927    9.8330   12.8161  H     
21   H        17.7206    9.6815   12.9937  H     
22   H        18.0108    9.1517   15.4054  H     
23   H        18.9640   10.5944   15.0247  H     
24   H        19.7777    9.0267   15.2059  H     
25   H        14.7404    0.6580   17.9542  H     
26   H        16.0899    1.0572   17.0783  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    8 1
     3    2    3 1
     4    3    4 2
     5    3    5 1
     6    4    9 1
     7    5    6 1
     8    6    7 1
     9    8    9 2
    10    8   12 1
    11    9   11 1
    12   10   11 1
    13   10   12 2
    14   10   15 1
    15   13   15 am
    16   14   15 2
    17   15   16 2
    18    1   17 1
    19    2   18 1
    20    4   19 1
    21    6   20 1
    22    6   21 1
    23    7   22 1
    24    7   23 1
    25    7   24 1
    26   13   25 1
    27   13   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2169
  Crash		| -0.6142
  Polar		| 0.8623
  FragIndex	| 1
  FragRMSD	| 0.332

@<TRIPOS>MOLECULE
BindingDB_50079035
 21 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9483    4.1264   15.8429  C     
2    S        15.0731    3.0254   16.7968  S     
3    N        17.2531    4.2211   15.9518  N     
4    S        15.1822    5.1439   14.7015  S     
5    C        16.7581    5.7644   14.3722  C     
6    C        17.7533    5.1498   15.1317  C     
7    C        17.0853    6.7790   13.4535  C     
8    O        14.8427    1.7345   15.9016  O     
9    O        15.9386    2.6529   18.0773  O     
10   N        13.5586    3.5943   17.2356  N     
11   C        19.1015    5.5235   15.0004  C     
12   C        18.4352    7.1622   13.3040  C     
13   N        18.7585    8.1312   12.4268  N     
14   C        19.4393    6.5326   14.0727  C     
15   H        16.3450    7.2260   12.9046  H     
16   H        12.9380    2.9943   17.6836  H     
17   H        13.2910    4.4976   17.0134  H     
18   H        19.8238    5.0806   15.5697  H     
19   H        19.6841    8.4019   12.3210  H     
20   H        18.0635    8.5635   11.9054  H     
21   H        20.4199    6.8055   13.9634  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    4 1
     4    2    8 2
     5    2    9 2
     6    2   10 am
     7    3    6 1
     8    4    5 1
     9    5    6 1
    10    5    7 2
    11    6   11 2
    12    7   12 1
    13   11   14 1
    14   12   13 1
    15   12   14 2
    16    7   15 1
    17   10   16 1
    18   10   17 1
    19   11   18 1
    20   13   19 1
    21   13   20 1
    22   14   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5967
  Crash		| -0.8021
  Polar		| 2.5933
  FragIndex	| 1
  FragRMSD	| 1.102

@<TRIPOS>MOLECULE
BindingDB_50160671
 19 20 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9349    4.0967   15.8815  C     
2    S        15.0481    3.0064   16.8305  S     
3    N        17.2379    4.1827   15.9908  N     
4    S        15.1778    5.1234   14.7416  S     
5    C        17.7475    5.1057   15.1775  C     
6    C        16.7592    5.7347   14.4138  C     
7    O        14.8515    1.7165   15.9379  O     
8    O        15.8802    2.6527   18.1361  O     
9    N        13.5116    3.5601   17.1816  N     
10   C        19.0988    5.4702   15.0448  C     
11   C        17.0940    6.7536   13.5034  C     
12   C        18.4461    7.1213   13.3589  C     
13   C        19.4473    6.4787   14.1214  C     
14   H        12.9128    3.0095   17.7000  H     
15   H        13.2544    4.4664   16.9382  H     
16   H        19.8181    5.0161   15.6129  H     
17   H        16.3639    7.2181   12.9584  H     
18   H        18.7029    7.8573   12.6974  H     
19   H        20.4269    6.7486   14.0069  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 2
     3    1    4 1
     4    2    7 2
     5    2    8 2
     6    2    9 am
     7    3    5 1
     8    4    6 1
     9    5    6 1
    10    5   10 2
    11    6   11 2
    12   10   13 1
    13   11   12 1
    14   12   13 2
    15    9   14 1
    16    9   15 1
    17   10   16 1
    18   11   17 1
    19   12   18 1
    20   13   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5045
  Crash		| -0.8436
  Polar		| 2.4909
  FragIndex	| 1
  FragRMSD	| 1.085