@<TRIPOS>MOLECULE
BindingDB_18862
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.1033   17.0559   96.4855  C     
2    C         1.9459   17.2073   97.2721  C     
3    C         1.1254   18.3456   97.1076  C     
4    C         1.4533   19.3036   96.1311  C     
5    C         2.6077   19.1402   95.3417  C     
6    C         3.4619   18.0214   95.5227  C     
7    O         4.6100   17.7513   94.8055  O     
8    C         5.2499   18.7950   94.1897  C     
9    C         5.0096   19.0360   92.8239  C     
10   C         6.1667   19.6138   94.8891  C     
11   C         6.7757   20.7055   94.2428  C     
12   C         6.4938   20.9894   92.8835  C     
13   C         5.6127   20.1332   92.1824  C     
14   I         3.7739   17.8132   91.7374  I     
15   I         6.6051   19.2382   96.8601  I     
16   C         7.1294   22.1430   92.1944  C     
17   I         1.4786   15.7338   98.6305  I     
18   O         0.0003   18.5390   97.8418  O     
19   C         8.5560   21.8837   91.9655  C     
20   O         8.9221   20.8768   91.1434  O     
21   O         9.5011   22.7566   92.3838  O     
22   H         3.6897   16.2364   96.6155  H     
23   H         0.8537   20.1192   95.9941  H     
24   H         2.8181   19.8508   94.6334  H     
25   H         7.4199   21.3004   94.7652  H     
26   H         5.4067   20.2996   91.1926  H     
27   H         6.6721   22.3264   91.2178  H     
28   H         6.9856   23.0475   92.7903  H     
29   H         0.1790   18.1281   98.7229  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   17 1
     5    3    4 2
     6    3   18 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   19 1
    21   19   20 2
    22   19   21 1
    23    1   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   13   26 1
    28   16   27 1
    29   16   28 1
    30   18   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6827
  Crash		| -1.8086
  Polar		| 3.8911
  FragIndex	| 1
  FragRMSD	| 0.410

@<TRIPOS>MOLECULE
BindingDB_18863
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.3044   17.3160   96.6855  C     
2    C         2.1468   17.4769   97.4925  C     
3    C         1.1514   18.3864   97.0386  C     
4    C         1.3477   19.1278   95.8578  C     
5    C         2.5077   18.9538   95.0868  C     
6    C         3.5067   18.0400   95.4917  C     
7    O         4.6305   17.7157   94.7577  O     
8    C         5.2834   18.7474   94.1430  C     
9    C         5.0601   18.9763   92.7701  C     
10   C         6.2002   19.5620   94.8426  C     
11   C         6.8189   20.6448   94.1876  C     
12   C         6.5503   20.9256   92.8281  C     
13   C         5.6742   20.0650   92.1279  C     
14   I         3.8271   17.7487   91.6781  I     
15   I         6.6252   19.2080   96.8219  I     
16   C         7.1470   22.1093   92.1469  C     
17   O        -0.0281   18.5823   97.6809  O     
18   C         8.4037   21.7659   91.2963  C     
19   C         2.0224   16.6636   98.7548  C     
20   C         1.6729   17.4864  100.0295  C     
21   C         1.0648   15.4531   98.5700  C     
22   C         9.1615   22.9487   90.8226  C     
23   O         8.6987   24.2152   90.9166  O     
24   O        10.4332   22.8052   90.3788  O     
25   N         8.0409   20.9223   90.1436  N     
26   H         4.0225   16.6352   96.9518  H     
27   H         0.6214   19.7736   95.5359  H     
28   H         2.6057   19.4934   94.2244  H     
29   H         7.4620   21.2412   94.7184  H     
30   H         5.4648   20.2346   91.1406  H     
31   H         6.4016   22.5723   91.4985  H     
32   H         7.4051   22.8578   92.9001  H     
33   H        -0.3226   17.6979   97.9629  H     
34   H         9.0903   21.2024   91.9295  H     
35   H         2.9997   16.2214   98.9769  H     
36   H         2.2791   18.4043  100.0751  H     
37   H         1.8928   16.8898  100.9269  H     
38   H         0.6095   17.7581  100.0488  H     
39   H         0.0376   15.7740   98.3997  H     
40   H         1.0798   14.8249   99.4654  H     
41   H         1.3862   14.8400   97.7237  H     
42   H         7.7721   19.9978   90.4838  H     
43   H         8.8397   20.8262   89.5128  H     
44   H         7.2506   21.3412   89.6431  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   19 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   18 1
    21   18   22 1
    22   18   25 1
    23   19   20 1
    24   19   21 1
    25   22   23 2
    26   22   24 1
    27    1   26 1
    28    4   27 1
    29    5   28 1
    30   11   29 1
    31   13   30 1
    32   16   31 1
    33   16   32 1
    34   17   33 1
    35   18   34 1
    36   19   35 1
    37   20   36 1
    38   20   37 1
    39   20   38 1
    40   21   39 1
    41   21   40 1
    42   21   41 1
    43   25   42 1
    44   25   43 1
    45   25   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7234
  Crash		| -3.0447
  Polar		| 4.1947
  FragIndex	| 1
  FragRMSD	| 0.815

@<TRIPOS>MOLECULE
BindingDB_18864
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.1173   17.1438   96.3640  C     
2    C         2.0081   17.3642   97.1967  C     
3    C         1.2351   18.5403   97.0422  C     
4    C         1.5775   19.4706   96.0472  C     
5    C         2.6855   19.2404   95.2121  C     
6    C         3.4879   18.0812   95.3770  C     
7    O         4.5653   17.7634   94.5781  O     
8    C         5.3463   18.7886   94.0964  C     
9    C         6.3463   19.3999   94.8865  C     
10   C         5.2452   19.1328   92.7286  C     
11   C         6.1084   20.0930   92.1665  C     
12   C         7.1191   20.7047   92.9474  C     
13   C         7.2136   20.3590   94.3218  C     
14   I         6.5980   18.8914   96.8573  I     
15   I         3.8590   18.2190   91.5223  I     
16   C         8.1187   21.6145   92.3057  C     
17   O         0.1535   18.7933   97.8302  O     
18   C         7.4913   22.8949   91.6946  C     
19   C         8.4900   23.8291   91.1277  C     
20   O         9.4568   23.3705   90.2972  O     
21   O         8.1981   25.1520   91.0733  O     
22   I         1.5177   15.9277   98.5904  I     
23   H         3.6801   16.2975   96.4856  H     
24   H         1.0053   20.3029   95.9207  H     
25   H         2.9104   19.9293   94.4872  H     
26   H         6.0223   20.3194   91.1737  H     
27   H         7.9254   20.8003   94.9101  H     
28   H         8.8772   21.9030   93.0363  H     
29   H         8.6258   21.0498   91.5212  H     
30   H         0.3736   18.4270   98.7197  H     
31   H         6.8000   22.6038   90.8894  H     
32   H         6.9174   23.4021   92.4771  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    3   17 1
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   13 1
    14    9   14 1
    15   10   11 2
    16   10   15 1
    17   11   12 1
    18   12   13 2
    19   12   16 1
    20   16   18 1
    21   18   19 1
    22   19   20 2
    23   19   21 1
    24    1   23 1
    25    4   24 1
    26    5   25 1
    27   11   26 1
    28   13   27 1
    29   16   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   18   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5941
  Crash		| -1.7765
  Polar		| 3.4910
  FragIndex	| 1
  FragRMSD	| 0.607

@<TRIPOS>MOLECULE
BindingDB_50178971
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.2896   18.7303   94.1547  C     
2    C         6.2033   19.5507   94.8531  C     
3    C         5.0557   18.9703   92.7858  C     
4    C         9.1506   22.9283   90.8029  C     
5    O         4.6402   17.6897   94.7694  O     
6    C         6.5942   20.8813   92.8227  C     
7    C         1.9476   17.1785   97.2241  C     
8    C         3.1096   17.0081   96.4452  C     
9    C         8.4231   21.7051   91.1985  C     
10   C         5.6826   20.0482   92.1360  C     
11   C         6.8422   20.6146   94.1909  C     
12   C         3.4943   17.9690   95.4867  C     
13   C         7.2280   22.0443   92.1386  C     
14   C         1.1498   18.3316   97.0527  C     
15   O        10.3091   22.8500   90.1140  O     
16   C         1.5094   19.2858   96.0821  C     
17   I         3.8019   17.7574   91.7030  I     
18   I         6.6115   19.2517   96.8458  I     
19   I         1.4467   15.7061   98.5708  I     
20   N         8.0327   20.9916   89.9767  N     
21   O         8.6263   24.1549   91.0111  O     
22   C         2.6613   19.1014   95.2969  C     
23   O         0.0142   18.5509   97.7627  O     
24   H         3.6815   16.1703   96.5786  H     
25   H         9.1101   21.0542   91.7390  H     
26   H         5.4557   20.2264   91.1570  H     
27   H         7.4905   21.2023   94.7203  H     
28   H         6.4580   22.5835   91.5775  H     
29   H         7.6053   22.7370   92.8948  H     
30   H         0.9269   20.1142   95.9374  H     
31   H         7.1987   21.4218   89.5749  H     
32   H         7.8338   20.0161   90.2048  H     
33   H         8.7957   21.0209   89.2965  H     
34   H         2.8906   19.8025   94.5903  H     
35   H         0.2221   18.3560   98.6990  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    5 1
     4    2   11 1
     5    2   18 1
     6    3   10 2
     7    3   17 1
     8    4    9 1
     9    4   15 2
    10    4   21 1
    11    5   12 1
    12    6   10 1
    13    6   11 2
    14    6   13 1
    15    7    8 1
    16    7   14 2
    17    7   19 1
    18    8   12 2
    19    9   13 1
    20    9   20 1
    21   12   22 1
    22   14   16 1
    23   14   23 1
    24   16   22 2
    25    8   24 1
    26    9   25 1
    27   10   26 1
    28   11   27 1
    29   13   28 1
    30   13   29 1
    31   16   30 1
    32   20   31 1
    33   20   32 1
    34   20   33 1
    35   22   34 1
    36   23   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1144
  Crash		| -2.9955
  Polar		| 4.2429
  FragIndex	| 1
  FragRMSD	| 0.437

@<TRIPOS>MOLECULE
BindingDB_50275225
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         1.8502   17.2410   97.2738  C     
2    C         1.0195   18.3614   97.0802  C     
3    C         1.3861   19.3394   96.1214  C     
4    C         2.5491   19.1671   95.3504  C     
5    C         3.3753   18.0367   95.5275  C     
6    C         3.0045   17.0776   96.4940  C     
7    O        -0.1366   18.5365   97.7628  O     
8    O         4.5075   17.7328   94.8082  O     
9    C         5.2359   18.7307   94.2290  C     
10   C         5.0675   18.9749   92.8583  C     
11   C         5.8182   19.9960   92.2346  C     
12   C         6.8232   20.7289   92.9212  C     
13   C         6.9930   20.4215   94.2945  C     
14   C         6.2273   19.4300   94.9346  C     
15   I         6.7345   18.8742   96.8428  I     
16   I         3.8559   17.7602   91.7248  I     
17   C         7.5932   21.8622   92.2820  C     
18   C         8.0724   21.8913   90.7701  C     
19   P         9.6383   22.4166   90.5188  P     
20   N         7.8600   20.6755   89.9747  N     
21   O         9.6266   23.6662   89.7859  O     
22   O        10.4882   22.6916   91.7702  O     
23   O        10.4884   21.4994   89.6053  O     
24   I         1.4561   15.8267   98.7147  I     
25   H         0.7991   20.1621   95.9855  H     
26   H         2.7825   19.8762   94.6537  H     
27   H         3.5841   16.2408   96.6251  H     
28   H        -0.4499   17.6434   98.0199  H     
29   H         5.6937   20.1055   91.2435  H     
30   H         7.7009   20.8914   94.8576  H     
31   H         6.9878   22.7715   92.4098  H     
32   H         8.4679   22.0231   92.9295  H     
33   H         7.4238   22.6207   90.2477  H     
34   H         8.0376   19.8199   90.5170  H     
35   H         8.3849   20.7533   89.0984  H     
36   H         6.8308   20.6726   89.6960  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   24 1
     4    2    3 1
     5    2    7 1
     6    3    4 2
     7    4    5 1
     8    5    6 2
     9    5    8 1
    10    8    9 1
    11    9   10 2
    12    9   14 1
    13   10   11 1
    14   10   16 1
    15   11   12 2
    16   12   13 1
    17   12   17 1
    18   13   14 2
    19   14   15 1
    20   17   18 1
    21   18   19 1
    22   18   20 1
    23   19   21 2
    24   19   22 1
    25   19   23 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30   11   29 1
    31   13   30 1
    32   17   31 1
    33   17   32 1
    34   18   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.5949
  Crash		| -3.8379
  Polar		| 3.2470
  FragIndex	| 1
  FragRMSD	| 0.410