@<TRIPOS>MOLECULE
BindingDB_11929
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.6688   10.2165   13.5875  C     
2    C        -0.9789   10.7064   14.7164  C     
3    C        -0.9276    9.9081   15.8799  C     
4    C        -1.5575    8.6479   15.9095  C     
5    C        -2.2703    8.1680   14.7866  C     
6    C        -2.2995    8.9597   13.6174  C     
7    C        -0.3227   12.0317   14.6451  C     
8    C        -2.9290    6.8409   14.8664  C     
9    N        -3.9713    6.6540   13.9097  N     
10   S        -4.3406    5.1574   13.2409  S     
11   O        -5.6859    5.3205   12.4112  O     
12   O        -3.1783    4.7838   12.2246  O     
13   C        -4.5544    3.9263   14.4440  C     
14   C        -5.3268    2.1999   16.1534  C     
15   C        -3.9489    2.1998   15.9197  C     
16   C        -3.5258    3.1562   14.9881  C     
17   S        -6.0260    3.4246   15.1713  S     
18   N        -7.6892    1.7583   17.6136  N     
19   S        -6.1772    1.1472   17.2353  S     
20   O        -6.4122   -0.2340   16.4927  O     
21   O        -5.3177    0.9067   18.5485  O     
22   H        -1.7119   10.7768   12.7286  H     
23   H        -0.4320   10.2347   16.7121  H     
24   H        -1.4951    8.0865   16.7657  H     
25   H        -2.7738    8.6341   12.7739  H     
26   H         0.4119   12.0294   13.8382  H     
27   H         0.1867   12.2871   15.5742  H     
28   H        -1.0719   12.7977   14.4395  H     
29   H        -2.1527    6.0770   14.7568  H     
30   H        -3.3887    6.7171   15.8475  H     
31   H        -4.5743    7.3907   13.7266  H     
32   H        -3.3038    1.5526   16.3775  H     
33   H        -2.5511    3.2722   14.7198  H     
34   H        -8.2634    1.2453   18.1983  H     
35   H        -7.9077    2.6791   17.4016  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    2    7 1
     5    3    4 1
     6    4    5 2
     7    5    6 1
     8    5    8 1
     9    8    9 1
    10    9   10 1
    11   10   11 2
    12   10   12 2
    13   10   13 1
    14   13   16 2
    15   13   17 1
    16   14   15 2
    17   14   17 1
    18   14   19 1
    19   15   16 1
    20   18   19 am
    21   19   20 2
    22   19   21 2
    23    1   22 1
    24    3   23 1
    25    4   24 1
    26    6   25 1
    27    7   26 1
    28    7   27 1
    29    7   28 1
    30    8   29 1
    31    8   30 1
    32    9   31 1
    33   15   32 1
    34   16   33 1
    35   18   34 1
    36   18   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0796
  Crash		| -1.3540
  Polar		| 3.3054
  FragIndex	| 1
  FragRMSD	| 1.407

@<TRIPOS>MOLECULE
BindingDB_11930
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.7046    9.5007   13.1674  C     
2    C        -1.4950   10.0589   14.4465  C     
3    C        -1.3301    9.2002   15.5525  C     
4    C        -1.4323    7.8060   15.3887  C     
5    C        -1.6770    7.2395   14.1162  C     
6    C        -1.7813    8.1115   13.0018  C     
7    C        -1.8323    5.7684   13.9490  C     
8    N        -2.9169    5.3925   13.1043  N     
9    S        -4.5276    5.6805   13.5112  S     
10   O        -4.8004    7.2070   13.8553  O     
11   O        -5.3735    5.4539   12.1875  O     
12   C        -5.2357    4.5953   14.6555  C     
13   C        -6.0266    2.6398   16.0939  C     
14   C        -6.7135    3.8324   16.3168  C     
15   C        -6.2731    4.9109   15.5367  C     
16   S        -4.8564    2.9333   14.8705  S     
17   N        -7.7883    1.0912   17.6726  N     
18   S        -6.2738    1.1612   16.9552  S     
19   O        -6.0536   -0.0917   16.0075  O     
20   O        -5.1808    1.1261   18.1035  O     
21   O        -1.3438   11.4119   14.6012  O     
22   C        -2.5605   12.1615   14.4390  C     
23   H        -1.8031   10.1143   12.3542  H     
24   H        -1.1271    9.5930   16.4774  H     
25   H        -1.2939    7.2095   16.2082  H     
26   H        -1.9408    7.7330   12.0660  H     
27   H        -0.9098    5.3794   13.5125  H     
28   H        -1.9637    5.2710   14.9112  H     
29   H        -2.7218    5.1112   12.1942  H     
30   H        -7.4695    3.9175   17.0030  H     
31   H        -6.6801    5.8445   15.6156  H     
32   H        -7.9406    0.4414   18.3760  H     
33   H        -8.4504    1.7815   17.4930  H     
34   H        -2.9611   12.0684   13.4258  H     
35   H        -2.3277   13.2122   14.6178  H     
36   H        -3.3217   11.8548   15.1622  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    2    3 2
     4    2   21 1
     5    3    4 1
     6    4    5 2
     7    5    6 1
     8    5    7 1
     9    7    8 1
    10    8    9 1
    11    9   10 2
    12    9   11 2
    13    9   12 1
    14   12   15 2
    15   12   16 1
    16   13   14 2
    17   13   16 1
    18   13   18 1
    19   14   15 1
    20   17   18 am
    21   18   19 2
    22   18   20 2
    23   21   22 1
    24    1   23 1
    25    3   24 1
    26    4   25 1
    27    6   26 1
    28    7   27 1
    29    7   28 1
    30    8   29 1
    31   14   30 1
    32   15   31 1
    33   17   32 1
    34   17   33 1
    35   22   34 1
    36   22   35 1
    37   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1987
  Crash		| -1.3063
  Polar		| 3.1496
  FragIndex	| 1
  FragRMSD	| 1.410

@<TRIPOS>MOLECULE
BindingDB_11931
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -1.7814    5.8287   13.8631  C     
2    N        -2.8743    5.3293   13.1089  N     
3    S        -4.4817    5.6042   13.5225  S     
4    O        -5.3140    5.4340   12.1765  O     
5    O        -4.7353    7.1309   13.8781  O     
6    C        -5.1965    4.5391   14.6816  C     
7    C        -6.0055    2.5992   16.1417  C     
8    C        -6.7076    3.7903   16.3317  C     
9    C        -6.2625    4.8610   15.5326  C     
10   S        -4.7992    2.8850   14.9466  S     
11   N        -7.8508    1.0282   17.5871  N     
12   S        -6.2789    1.1124   16.9841  S     
13   O        -6.0210   -0.1385   16.0362  O     
14   O        -5.2692    1.0533   18.2097  O     
15   C        -1.8124    7.2924   14.0252  C     
16   C        -1.9719    8.2544   13.0178  C     
17   C        -1.9593    9.5862   13.4668  C     
18   C        -1.8044    9.7263   14.8503  C     
19   S        -1.6745    8.1442   15.5163  S     
20   H        -1.7688    5.3396   14.8336  H     
21   H        -0.8617    5.5683   13.3428  H     
22   H        -2.6944    4.8747   12.2737  H     
23   H        -7.4828    3.8789   16.9944  H     
24   H        -6.6962    5.7893   15.5734  H     
25   H        -8.0876    0.3120   18.2083  H     
26   H        -8.4732    1.7636   17.4274  H     
27   H        -2.0931    8.0176   12.0331  H     
28   H        -2.0540   10.3920   12.8380  H     
29   H        -1.7515   10.6006   15.3727  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   15 1
     3    2    3 1
     4    3    4 2
     5    3    5 2
     6    3    6 1
     7    6    9 2
     8    6   10 1
     9    7    8 2
    10    7   10 1
    11    7   12 1
    12    8    9 1
    13   11   12 am
    14   12   13 2
    15   12   14 2
    16   15   16 2
    17   15   19 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21    1   20 1
    22    1   21 1
    23    2   22 1
    24    8   23 1
    25    9   24 1
    26   11   25 1
    27   11   26 1
    28   16   27 1
    29   17   28 1
    30   18   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0884
  Crash		| -1.2451
  Polar		| 2.8292
  FragIndex	| 1
  FragRMSD	| 1.466