@<TRIPOS>MOLECULE
BindingDB_10868
 14 14 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.2987    2.7172   15.6750  C     
2    C        -4.5782    4.6165   14.6102  C     
3    N        -3.5959    3.7661   14.9221  N     
4    N        -4.0244    2.7399   15.5080  N     
5    S        -6.1477    4.0707   15.0873  S     
6    N        -4.3591    5.7714   13.9678  N     
7    S        -6.0478    1.5015   16.6101  S     
8    O        -6.2729    0.1954   15.7257  O     
9    O        -5.0867    1.1524   17.8241  O     
10   N        -7.5455    1.9526   17.2223  N     
11   H        -5.1052    6.3645   13.7524  H     
12   H        -3.4576    6.0219   13.6946  H     
13   H        -8.0643    1.3043   17.7196  H     
14   H        -7.8642    2.8649   17.1153  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1    5 1
     3    1    7 1
     4    2    3 2
     5    2    5 1
     6    2    6 1
     7    3    4 1
     8    7    8 2
     9    7    9 2
    10    7   10 am
    11    6   11 1
    12    6   12 1
    13   10   13 1
    14   10   14 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4154
  Crash		| -0.8118
  Polar		| 3.5942
  FragIndex	| 1
  FragRMSD	| 1.153

@<TRIPOS>MOLECULE
BindingDB_10880
 19 19 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.2461    2.5978   15.8030  C     
2    C        -4.4550    4.4334   14.6717  C     
3    S        -6.0523    3.9184   15.1017  S     
4    N        -3.5124    3.5854   15.0894  N     
5    N        -3.9735    2.5925   15.6983  N     
6    N        -7.5741    1.9751   17.2479  N     
7    S        -6.0858    1.4234   16.7046  S     
8    O        -6.3638    0.1764   15.7614  O     
9    O        -5.1835    0.9642   17.9307  O     
10   N        -4.0865    5.4958   13.9250  N     
11   C        -4.8489    6.4349   13.3837  C     
12   C        -4.2130    7.4933   12.6343  C     
13   O        -6.0663    6.4642   13.5218  O     
14   H        -8.1373    1.3741   17.7603  H     
15   H        -7.8689    2.8720   17.0402  H     
16   H        -3.1327    5.5700   13.7538  H     
17   H        -3.4977    8.0200   13.2693  H     
18   H        -4.9402    8.2237   12.2653  H     
19   H        -3.6836    7.0752   11.7764  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    5 2
     3    1    7 1
     4    2    3 1
     5    2    4 2
     6    2   10 1
     7    4    5 1
     8    6    7 am
     9    7    8 2
    10    7    9 2
    11   10   11 am
    12   11   12 1
    13   11   13 2
    14    6   14 1
    15    6   15 1
    16   10   16 1
    17   12   17 1
    18   12   18 1
    19   12   19 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7196
  Crash		| -0.9937
  Polar		| 3.3596
  FragIndex	| 1
  FragRMSD	| 1.474

@<TRIPOS>MOLECULE
BindingDB_11048
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        -5.2789    2.4068   15.7629  C     
2    C        -4.5873    4.2612   14.5405  C     
3    N        -4.0252    2.4086   15.5299  N     
4    N        -3.6230    3.3963   14.8729  N     
5    S        -6.1239    3.7576   15.1621  S     
6    N        -5.3798   -0.3390   16.2908  N     
7    S        -6.0363    1.1634   16.6543  S     
8    O        -5.6668    1.4260   18.1754  O     
9    O        -7.6202    1.1749   16.5177  O     
10   N        -4.2902    5.3434   13.7807  N     
11   C        -5.0836    6.3271   13.3727  C     
12   C        -4.5192    7.3875   12.5543  C     
13   O        -6.2600    6.3999   13.6895  O     
14   C        -4.2174    6.9024   11.1151  C     
15   S        -3.4736    8.1728   10.0531  S     
16   S        -1.4149    8.0406   10.3973  S     
17   C        -0.9617    6.2850   10.1938  C     
18   C        -1.3573    5.6246    8.8319  C     
19   C        -1.4232    4.1773    8.9067  C     
20   O        -0.7063    3.4974    8.1754  O     
21   N        -2.3140    3.6397    9.7331  N     
22   C        -2.5388    2.3371    9.9919  C     
23   S        -3.7328    1.9006   11.1582  S     
24   N        -1.9231    1.2820    9.4326  N     
25   N        -2.3484    0.1913    9.8830  N     
26   C        -3.2661    0.3059   10.7688  C     
27   N        -3.1341   -2.4516   11.2146  N     
28   S        -4.0118   -1.0419   11.4873  S     
29   O        -4.0874   -0.7680   13.0529  O     
30   O        -5.4840   -1.1872   10.9002  O     
31   H        -5.0293   -0.9015   16.9954  H     
32   H        -5.1079   -0.5207   15.3824  H     
33   H        -3.3685    5.4038   13.5016  H     
34   H        -5.2074    8.2368   12.4798  H     
35   H        -3.6115    7.7494   13.0398  H     
36   H        -3.5527    6.0419   11.1295  H     
37   H        -5.1465    6.5836   10.6446  H     
38   H         0.1329    6.2126   10.2957  H     
39   H        -1.4099    5.7486   11.0412  H     
40   H        -2.3464    5.9587    8.5146  H     
41   H        -0.6459    5.9526    8.0632  H     
42   H        -2.8659    4.2649   10.2406  H     
43   H        -3.3181   -3.2404   11.7540  H     
44   H        -2.5867   -2.5276   10.4110  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    5 1
     3    1    7 1
     4    2    4 2
     5    2    5 1
     6    2   10 1
     7    3    4 1
     8    6    7 am
     9    7    8 2
    10    7    9 2
    11   10   11 am
    12   11   12 1
    13   11   13 2
    14   12   14 1
    15   14   15 1
    16   15   16 1
    17   16   17 1
    18   17   18 1
    19   18   19 1
    20   19   20 2
    21   19   21 am
    22   21   22 1
    23   22   23 1
    24   22   24 2
    25   23   26 1
    26   24   25 1
    27   25   26 2
    28   26   28 1
    29   27   28 am
    30   28   29 2
    31   28   30 2
    32    6   31 1
    33    6   32 1
    34   10   33 1
    35   12   34 1
    36   12   35 1
    37   14   36 1
    38   14   37 1
    39   17   38 1
    40   17   39 1
    41   18   40 1
    42   18   41 1
    43   21   42 1
    44   27   43 1
    45   27   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.6127
  Crash		| -1.5712
  Polar		| 2.2603
  FragIndex	| 1
  FragRMSD	| 0.436