@<TRIPOS>MOLECULE
BindingDB_16497
 37 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.3345   18.9538   -4.5457  C     
2    C        14.6683   20.4612   -4.5456  C     
3    O        13.3110   18.6772   -5.5055  O     
4    C        13.4365   18.0941   -6.7268  C     
5    O        14.6557   17.7460   -7.1906  O     
6    C        12.2744   17.9203   -7.6115  C     
7    C        10.9180   18.5034   -7.2386  C     
8    C         9.9449   18.7740   -8.2699  C     
9    O        10.2971   19.4346   -9.2382  O     
10   N         8.6972   18.3679   -8.0998  N     
11   C         7.5982   18.5653   -9.0039  C     
12   C         7.0199   19.9287   -8.9038  C     
13   O         7.3148   20.7858   -7.9024  O     
14   O         6.2361   20.4071   -9.8964  O     
15   C         6.5183   17.4300   -8.8368  C     
16   C         7.1478   16.0416   -9.1667  C     
17   C         5.8036   17.3532   -7.4432  C     
18   C         4.8056   18.4895   -7.1084  C     
19   O        11.2324   17.1132   -7.0509  O     
20   H        15.2470   18.3929   -4.7545  H     
21   H        13.9714   18.6570   -3.5597  H     
22   H        15.0972   20.7458   -5.5073  H     
23   H        15.3858   20.6817   -3.7551  H     
24   H        13.7633   21.0455   -4.3767  H     
25   H        12.4499   17.6474   -8.6534  H     
26   H        10.8125   19.0214   -6.2854  H     
27   H         8.5189   17.8376   -7.3054  H     
28   H         7.9829   18.4801  -10.0305  H     
29   H         5.7432   17.5931   -9.5934  H     
30   H         7.5633   16.0333  -10.1771  H     
31   H         6.3918   15.2563   -9.1135  H     
32   H         7.9460   15.8026   -8.4618  H     
33   H         5.2285   16.4231   -7.4081  H     
34   H         6.5537   17.3025   -6.6471  H     
35   H         5.3249   19.4474   -7.0131  H     
36   H         4.3109   18.2603   -6.1563  H     
37   H         4.0390   18.5631   -7.8878  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   19 1
     8    7    8 1
     9    7   19 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   15 1
    15   12   13 2
    16   12   14 1
    17   15   16 1
    18   15   17 1
    19   17   18 1
    20    1   20 1
    21    1   21 1
    22    2   22 1
    23    2   23 1
    24    2   24 1
    25    6   25 1
    26    7   26 1
    27   10   27 1
    28   11   28 1
    29   15   29 1
    30   16   30 1
    31   16   31 1
    32   16   32 1
    33   17   33 1
    34   17   34 1
    35   18   35 1
    36   18   36 1
    37   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0921
  Crash		| -1.1499
  Polar		| 5.2443
  FragIndex	| 1
  FragRMSD	| 0.107

@<TRIPOS>MOLECULE
BindingDB_16499
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.3145   18.9494   -4.6022  C     
2    C        14.6557   20.4483   -4.5850  C     
3    O        13.3194   18.6964   -5.6031  O     
4    C        13.4938   18.1138   -6.8219  C     
5    O        14.7279   17.7603   -7.2547  O     
6    C        12.3731   18.0439   -7.7537  C     
7    C        10.9303   18.1701   -7.2596  C     
8    C         9.8751   18.5490   -8.1673  C     
9    O        10.0793   19.4119   -9.0150  O     
10   N         8.6617   18.0577   -7.9467  N     
11   C         7.4325   18.4527   -8.5886  C     
12   C         6.6947   19.3294   -7.6710  C     
13   O         6.5171   20.5004   -7.9890  O     
14   C         6.6064   17.2240   -9.1243  C     
15   C         7.4391   16.4322  -10.1812  C     
16   C         6.0139   16.2499   -8.0377  C     
17   C         4.5669   16.6061   -7.6068  C     
18   O        11.5354   16.8982   -7.5437  O     
19   N         6.2963   18.8749   -6.4869  N     
20   C         5.5742   19.5812   -5.4708  C     
21   C         4.0928   19.8345   -5.8696  C     
22   C         5.6355   18.7822   -4.2320  C     
23   O         5.2389   17.4879   -4.2096  O     
24   O         5.9157   19.3803   -3.0385  O     
25   H        15.2322   18.3762   -4.7778  H     
26   H        13.9161   18.6520   -3.6285  H     
27   H        15.0460   20.7507   -5.5575  H     
28   H        15.4001   20.6547   -3.8220  H     
29   H        13.7594   21.0315   -4.3750  H     
30   H        12.5722   18.1870   -8.8128  H     
31   H        10.8088   18.3642   -6.1910  H     
32   H         8.5714   17.4333   -7.2090  H     
33   H         7.6835   19.0360   -9.4899  H     
34   H         5.7614   17.6341   -9.6898  H     
35   H         7.7512   17.0998  -10.9925  H     
36   H         6.8389   15.6309  -10.6277  H     
37   H         8.3267   15.9943   -9.7186  H     
38   H         5.9653   15.2235   -8.4212  H     
39   H         6.6634   16.2169   -7.1631  H     
40   H         4.4800   17.6756   -7.3669  H     
41   H         4.2756   16.0215   -6.7305  H     
42   H         3.8685   16.3873   -8.4192  H     
43   H         6.5371   17.9592   -6.2748  H     
44   H         6.0622   20.5411   -5.2748  H     
45   H         4.0476   20.4058   -6.7964  H     
46   H         3.5683   20.4007   -5.0907  H     
47   H         3.5660   18.8838   -6.0179  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   22 1
    23   22   23 2
    24   22   24 1
    25    1   25 1
    26    1   26 1
    27    2   27 1
    28    2   28 1
    29    2   29 1
    30    6   30 1
    31    7   31 1
    32   10   32 1
    33   11   33 1
    34   14   34 1
    35   15   35 1
    36   15   36 1
    37   15   37 1
    38   16   38 1
    39   16   39 1
    40   17   40 1
    41   17   41 1
    42   17   42 1
    43   19   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2623
  Crash		| -2.2150
  Polar		| 3.8553
  FragIndex	| 1
  FragRMSD	| 0.793

@<TRIPOS>MOLECULE
BindingDB_16500
 56 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         3.3648   18.1272   -4.9899  C     
2    C         2.9139   17.5626   -3.6390  C     
3    O         4.7856   18.2550   -5.0932  O     
4    C         5.6673   18.7825   -4.2028  C     
5    O         5.2461   19.3806   -3.0682  O     
6    C         7.0113   19.0420   -4.7211  C     
7    C         8.2178   18.4064   -4.0411  C     
8    C         9.2227   17.9563   -4.9799  C     
9    O         9.2154   16.7650   -5.2605  O     
10   N         9.9594   18.8397   -5.6472  N     
11   C        10.7256   18.6403   -6.8575  C     
12   C         9.8558   18.7981   -8.0340  C     
13   O        10.2937   19.3851   -9.0207  O     
14   C        11.7379   17.4143   -6.8368  C     
15   C        11.6021   16.4386   -8.0433  C     
16   C        13.2468   17.8255   -6.6861  C     
17   C        13.6096   18.5485   -5.3641  C     
18   O         7.9192   19.8153   -3.9194  O     
19   N         8.6003   18.3549   -8.0307  N     
20   C         7.6089   18.5658   -9.0549  C     
21   C         7.0206   19.9279   -8.9852  C     
22   O         7.3177   20.8158   -8.0059  O     
23   O         6.2090   20.3675   -9.9705  O     
24   C         6.5356   17.4182   -9.0690  C     
25   C         7.2349   16.0221   -9.0779  C     
26   C         5.4441   17.4682   -7.9470  C     
27   C         4.5920   18.7649   -7.9016  C     
28   H         3.0312   17.4442   -5.7734  H     
29   H         2.9032   19.1034   -5.1541  H     
30   H         3.3802   16.5887   -3.4755  H     
31   H         1.8271   17.4424   -3.6336  H     
32   H         3.2021   18.2462   -2.8379  H     
33   H         7.0937   19.2759   -5.7884  H     
34   H         8.0147   17.8175   -3.1359  H     
35   H         9.8649   19.7650   -5.3587  H     
36   H        11.3468   19.5380   -6.8613  H     
37   H        11.5140   16.8048   -5.9592  H     
38   H        10.5785   16.0726   -8.1321  H     
39   H        12.2483   15.5706   -7.9137  H     
40   H        11.8816   16.9389   -8.9694  H     
41   H        13.8675   16.9255   -6.7255  H     
42   H        13.5432   18.4517   -7.5324  H     
43   H        13.1402   19.5282   -5.3028  H     
44   H        14.6882   18.6875   -5.3107  H     
45   H        13.3013   17.9499   -4.5077  H     
46   H         8.3155   17.8508   -7.2582  H     
47   H         8.1179   18.5114  -10.0222  H     
48   H         6.0095   17.4828  -10.0286  H     
49   H         8.0008   15.9764   -9.8559  H     
50   H         6.5103   15.2298   -9.2801  H     
51   H         7.7035   15.8175   -8.1114  H     
52   H         4.7410   16.6463   -8.1138  H     
53   H         5.9108   17.3023   -6.9746  H     
54   H         5.1274   19.5787   -7.4066  H     
55   H         3.6684   18.5808   -7.3534  H     
56   H         4.3174   19.0761   -8.9130  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   24 1
    23   21   22 2
    24   21   23 1
    25   24   25 1
    26   24   26 1
    27   26   27 1
    28    1   28 1
    29    1   29 1
    30    2   30 1
    31    2   31 1
    32    2   32 1
    33    6   33 1
    34    7   34 1
    35   10   35 1
    36   11   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   15   40 1
    41   16   41 1
    42   16   42 1
    43   17   43 1
    44   17   44 1
    45   17   45 1
    46   19   46 1
    47   20   47 1
    48   24   48 1
    49   25   49 1
    50   25   50 1
    51   25   51 1
    52   26   52 1
    53   26   53 1
    54   27   54 1
    55   27   55 1
    56   27   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4921
  Crash		| -3.2997
  Polar		| 3.9152
  FragIndex	| 1
  FragRMSD	| 0.486

@<TRIPOS>MOLECULE
BindingDB_16501
 51 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.4917   19.0885   -4.5318  C     
2    C        14.8185   20.5909   -4.4412  C     
3    O        13.4593   18.8654   -5.5036  O     
4    C        13.5543   18.2029   -6.6852  C     
5    O        14.7272   17.6889   -7.1099  O     
6    C        12.3845   18.0716   -7.5731  C     
7    C        11.0245   18.6171   -7.1816  C     
8    C        10.0294   18.8304   -8.2019  C     
9    O        10.3594   19.3868   -9.2384  O     
10   N         8.8008   18.3891   -7.9837  N     
11   C         7.7548   18.2025   -8.9556  C     
12   C         6.6770   19.1179   -8.5881  C     
13   O         6.8887   20.3179   -8.6903  O     
14   C         7.4898   16.6550   -8.9732  C     
15   C         6.6540   16.1201  -10.1682  C     
16   O        11.3660   17.2341   -7.0264  O     
17   N         5.5237   18.6698   -8.0842  N     
18   C         4.4231   19.4519   -7.6100  C     
19   C         4.0409   18.8884   -6.2953  C     
20   O         4.0036   19.6552   -5.1865  O     
21   O         3.7301   17.5789   -6.1603  O     
22   C         3.1930   19.5564   -8.5969  C     
23   C         2.7413   21.0410   -8.7582  C     
24   O         8.7446   15.9628   -9.0152  O     
25   C         3.2953   18.8630   -9.9980  C     
26   C         4.4886   19.2561  -10.9054  C     
27   H        15.4060   18.5416   -4.7775  H     
28   H        14.1372   18.7349   -3.5646  H     
29   H        15.1769   20.9508   -5.4111  H     
30   H        15.5956   20.7595   -3.6936  H     
31   H        13.9299   21.1525   -4.1614  H     
32   H        12.5560   17.8396   -8.6235  H     
33   H        10.8846   19.0919   -6.2063  H     
34   H         8.6222   18.0312   -7.0943  H     
35   H         8.0841   18.4811   -9.9578  H     
36   H         6.9882   16.3638   -8.0463  H     
37   H         5.6199   16.4722  -10.1038  H     
38   H         6.6269   15.0280  -10.1533  H     
39   H         7.0970   16.4501  -11.1189  H     
40   H         5.4112   17.7061   -8.0327  H     
41   H         4.7866   20.4603   -7.4113  H     
42   H         2.3368   19.0535   -8.1274  H     
43   H         2.5848   21.5024   -7.7832  H     
44   H         1.8039   21.1065   -9.3124  H     
45   H         3.5037   21.6159   -9.2751  H     
46   H         8.5428   15.0373   -8.7610  H     
47   H         3.3222   17.7757   -9.8506  H     
48   H         2.3712   19.0774  -10.5596  H     
49   H         4.7288   20.3185  -10.8173  H     
50   H         4.2461   19.0352  -11.9479  H     
51   H         5.3645   18.6621  -10.6203  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   16 1
     8    7    8 1
     9    7   16 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   17 am
    17   14   15 1
    18   14   24 1
    19   17   18 1
    20   18   19 1
    21   18   22 1
    22   19   20 2
    23   19   21 1
    24   22   23 1
    25   22   25 1
    26   25   26 1
    27    1   27 1
    28    1   28 1
    29    2   29 1
    30    2   30 1
    31    2   31 1
    32    6   32 1
    33    7   33 1
    34   10   34 1
    35   11   35 1
    36   14   36 1
    37   15   37 1
    38   15   38 1
    39   15   39 1
    40   17   40 1
    41   18   41 1
    42   22   42 1
    43   23   43 1
    44   23   44 1
    45   23   45 1
    46   24   46 1
    47   25   47 1
    48   25   48 1
    49   26   49 1
    50   26   50 1
    51   26   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5423
  Crash		| -3.1350
  Polar		| 4.3467
  FragIndex	| 1
  FragRMSD	| 0.571

@<TRIPOS>MOLECULE
BindingDB_16503
 59 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.0124   19.1378   -6.2123  C     
2    C        13.3637   17.3047   -6.4899  C     
3    O        13.1808   16.1115   -6.3091  O     
4    C        12.2878   18.0758   -7.0673  C     
5    C        11.4445   17.6374   -8.2561  C     
6    C        10.2430   18.3720   -8.5959  C     
7    O        10.3363   19.4393   -9.1907  O     
8    N         9.0598   17.8613   -8.2724  N     
9    C         7.7841   18.4967   -8.4604  C     
10   C         7.4074   19.4324   -7.3882  C     
11   O         6.7962   20.4153   -7.8014  O     
12   C         6.6071   17.5136   -8.8194  C     
13   C         7.1505   16.2243   -9.5114  C     
14   O        12.6396   18.4034   -8.4156  O     
15   N        14.5503   17.7828   -6.1415  N     
16   C         5.6140   17.1585   -7.6571  C     
17   C         4.4296   18.1429   -7.5080  C     
18   C         6.8747   19.4110   -3.7597  C     
19   C         6.7275   20.0540   -5.1423  C     
20   C         8.3813   18.3481   -5.3287  C     
21   C         8.2622   18.7761   -3.8420  C     
22   N         7.4861   19.2335   -6.0520  N     
23   C         8.1683   16.8820   -5.4398  C     
24   O         9.0855   16.1303   -6.0941  O     
25   O         7.1871   16.2667   -4.7313  O     
26   C         6.9974   14.8545   -4.5985  C     
27   C        14.3680   20.1037   -5.1802  C     
28   C        14.9299   19.9538   -3.7485  C     
29   H        16.0890   19.1208   -6.0301  H     
30   H        14.8704   19.5295   -7.2219  H     
31   H        11.9211   18.9359   -6.5099  H     
32   H        11.5694   16.6146   -8.6155  H     
33   H         9.0533   16.9763   -7.8799  H     
34   H         7.8979   19.0936   -9.3749  H     
35   H         6.0149   18.0329   -9.5832  H     
36   H         7.8049   16.4816  -10.3496  H     
37   H         6.3312   15.6199   -9.9045  H     
38   H         7.7214   15.6155   -8.8051  H     
39   H        15.1913   17.1308   -5.8146  H     
40   H         5.2122   16.1590   -7.8236  H     
41   H         6.1222   17.1570   -6.6864  H     
42   H         4.7977   19.1563   -7.3346  H     
43   H         3.8095   17.8493   -6.6578  H     
44   H         3.8052   18.1401   -8.4039  H     
45   H         6.8046   20.1495   -2.9594  H     
46   H         6.1112   18.6404   -3.6092  H     
47   H         5.6681   20.0890   -5.4121  H     
48   H         7.1339   21.0703   -5.1270  H     
49   H         9.4024   18.5756   -5.6410  H     
50   H         9.0116   19.5355   -3.6047  H     
51   H         8.3683   17.9585   -3.1232  H     
52   H         6.8639   14.3886   -5.5714  H     
53   H         6.1111   14.6704   -3.9932  H     
54   H         7.8580   14.4074   -4.1043  H     
55   H        14.5451   21.1307   -5.5135  H     
56   H        13.2882   19.9560   -5.1442  H     
57   H        14.7008   18.9628   -3.3509  H     
58   H        14.4763   20.7029   -3.0963  H     
59   H        16.0118   20.0990   -3.7460  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   27 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   27   28 1
    30    1   29 1
    31    1   30 1
    32    4   31 1
    33    5   32 1
    34    8   33 1
    35    9   34 1
    36   12   35 1
    37   13   36 1
    38   13   37 1
    39   13   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   19   48 1
    50   20   49 1
    51   21   50 1
    52   21   51 1
    53   26   52 1
    54   26   53 1
    55   26   54 1
    56   27   55 1
    57   27   56 1
    58   28   57 1
    59   28   58 1
    60   28   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2977
  Crash		| -2.7088
  Polar		| 2.9005
  FragIndex	| 1
  FragRMSD	| 1.232

@<TRIPOS>MOLECULE
BindingDB_16504
 69 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.2977   18.3750   -4.5194  C     
2    C        13.6450   18.0650   -6.8734  C     
3    O        14.7749   17.7462   -7.2144  O     
4    C        12.6241   18.0611   -7.8993  C     
5    C        11.1843   17.9221   -7.4300  C     
6    C        10.0955   18.4723   -8.1935  C     
7    O        10.3420   19.3151   -9.0499  O     
8    N         8.8655   18.1177   -7.8513  N     
9    C         7.6274   18.6137   -8.3831  C     
10   C         7.1451   19.6054   -7.3942  C     
11   O         7.1202   20.7687   -7.7830  O     
12   C         6.6258   17.4776   -8.8421  C     
13   C         6.7020   17.2668  -10.3844  C     
14   O        11.8689   16.8689   -8.1261  O     
15   N        13.3679   18.3619   -5.6096  N     
16   C         6.7576   16.0858   -8.1272  C     
17   C         5.4341   15.3241   -7.8537  C     
18   C         7.8181   19.6804   -3.7727  C     
19   C         7.8437   20.3178   -5.1728  C     
20   C         6.7251   18.2284   -5.3677  C     
21   C         7.5425   18.2015   -4.0589  C     
22   N         7.1558   19.4112   -6.0604  N     
23   C         5.2550   18.2376   -5.1494  C     
24   O         4.6870   19.1112   -4.2858  O     
25   O         4.5007   17.4543   -5.9624  O     
26   C        15.2883   19.5721   -4.5322  C     
27   C        14.6780   20.8840   -3.9916  C     
28   C         3.0802   17.3643   -6.0947  C     
29   C         2.7294   18.0062   -7.3850  C     
30   C         2.2905   19.1344   -9.9423  C     
31   C         3.1786   19.7527   -9.0460  C     
32   C         3.3962   19.1920   -7.7747  C     
33   C         1.8156   17.4096   -8.2869  C     
34   C         1.5942   17.9754   -9.5574  C     
35   H        13.7203   18.4100   -3.5937  H     
36   H        14.8601   17.4376   -4.5156  H     
37   H        12.7518   18.6910   -8.7838  H     
38   H        10.9805   17.6187   -6.4015  H     
39   H         8.7923   17.4793   -7.1253  H     
40   H         7.8776   19.1626   -9.2986  H     
41   H         5.6147   17.8065   -8.6558  H     
42   H         6.6254   18.2241  -10.9054  H     
43   H         5.8862   16.6283  -10.7272  H     
44   H         7.6498   16.7994  -10.6633  H     
45   H        12.4447   18.5790   -5.3980  H     
46   H         7.3605   15.4134   -8.7435  H     
47   H         7.2964   16.2137   -7.1849  H     
48   H         4.8105   15.8510   -7.1342  H     
49   H         5.6635   14.3424   -7.4334  H     
50   H         4.8662   15.1708   -8.7777  H     
51   H         8.7659   19.8142   -3.2460  H     
52   H         7.0113   20.1050   -3.1720  H     
53   H         7.3801   21.3052   -5.1428  H     
54   H         8.8859   20.4256   -5.4966  H     
55   H         6.9959   17.3422   -5.9280  H     
56   H         8.4915   17.6817   -4.2209  H     
57   H         7.0186   17.7130   -3.2333  H     
58   H        16.1512   19.3137   -3.9150  H     
59   H        15.6526   19.7421   -5.5467  H     
60   H        13.8018   21.1658   -4.5766  H     
61   H        15.4117   21.6919   -4.0550  H     
62   H        14.3857   20.7605   -2.9480  H     
63   H         2.8102   16.3039   -6.0786  H     
64   H         2.5572   17.8556   -5.2707  H     
65   H         2.1681   19.5161  -10.8817  H     
66   H         3.6851   20.5952   -9.3256  H     
67   H         4.0712   19.6392   -7.1486  H     
68   H         1.3305   16.5434   -8.0395  H     
69   H         0.9519   17.5262  -10.2139  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   28 1
    29   26   27 1
    30   28   29 1
    31   29   32 2
    32   29   33 1
    33   30   31 2
    34   30   34 1
    35   31   32 1
    36   33   34 2
    37    1   35 1
    38    1   36 1
    39    4   37 1
    40    5   38 1
    41    8   39 1
    42    9   40 1
    43   12   41 1
    44   13   42 1
    45   13   43 1
    46   13   44 1
    47   15   45 1
    48   16   46 1
    49   16   47 1
    50   17   48 1
    51   17   49 1
    52   17   50 1
    53   18   51 1
    54   18   52 1
    55   19   53 1
    56   19   54 1
    57   20   55 1
    58   21   56 1
    59   21   57 1
    60   26   58 1
    61   26   59 1
    62   27   60 1
    63   27   61 1
    64   27   62 1
    65   28   63 1
    66   28   64 1
    67   30   65 1
    68   31   66 1
    69   32   67 1
    70   33   68 1
    71   34   69 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1748
  Crash		| -3.5508
  Polar		| 3.9500
  FragIndex	| 1
  FragRMSD	| 1.382

@<TRIPOS>MOLECULE
BindingDB_16506
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.3297   19.0093   -4.5006  C     
2    C        13.4014   18.1328   -6.6714  C     
3    O        14.6141   17.7901   -7.1664  O     
4    C        12.2096   17.9140   -7.5138  C     
5    C        10.8831   18.6152   -7.2300  C     
6    C         9.9336   18.7592   -8.3104  C     
7    O        10.2764   19.4092   -9.2866  O     
8    N         8.7232   18.2266   -8.1948  N     
9    C         7.6699   18.2369   -9.1721  C     
10   C         6.6998   19.3190   -9.0370  C     
11   O         7.1143   20.3669   -8.5546  O     
12   O        11.1406   17.2698   -6.8062  O     
13   C         3.1100   19.7151   -9.4526  C     
14   C         4.4978   20.3148   -9.2039  C     
15   C         4.8204   18.2210  -10.2959  C     
16   C         3.3717   18.7007  -10.5699  C     
17   N         5.4333   19.2753   -9.5038  N     
18   C         5.5315   17.9100  -11.5609  C     
19   O         5.4374   16.6777  -12.1089  O     
20   O         6.5498   18.6981  -11.9827  O     
21   C        14.6967   20.5051   -4.5124  C     
22   O        13.2942   18.7354   -5.4579  O     
23   H        15.2238   18.4143   -4.6944  H     
24   H        13.9584   18.7395   -3.5136  H     
25   H        12.3440   17.4470   -8.4916  H     
26   H        10.8321   19.3040   -6.3844  H     
27   H         8.5436   17.7433   -7.3703  H     
28   H         8.0761   18.2734  -10.1856  H     
29   H         7.1636   17.2762   -9.0711  H     
30   H         2.7597   19.1997   -8.5538  H     
31   H         2.3806   20.4763   -9.7366  H     
32   H         4.6770   21.1643   -9.8676  H     
33   H         4.5605   20.6485   -8.1632  H     
34   H         4.7663   17.3093   -9.6890  H     
35   H         2.6485   17.8794  -10.5354  H     
36   H         3.2789   19.2064  -11.5393  H     
37   H        15.0317   20.8057   -5.5079  H     
38   H        15.4963   20.7007   -3.7937  H     
39   H        13.8274   21.1058   -4.2381  H     
@<TRIPOS>BOND
     1    1   21 1
     2    1   22 1
     3    2    3 2
     4    4    2 1
     5    2   22 1
     6    4    5 1
     7    4   12 1
     8    5    6 1
     9    5   12 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14   10   11 2
    15   10   17 am
    16   13   14 1
    17   13   16 1
    18   14   17 1
    19   15   16 1
    20   15   17 1
    21   15   18 1
    22   18   19 2
    23   18   20 1
    24    1   23 1
    25    1   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    9   28 1
    30    9   29 1
    31   13   30 1
    32   13   31 1
    33   14   32 1
    34   14   33 1
    35   15   34 1
    36   16   35 1
    37   16   36 1
    38   21   37 1
    39   21   38 1
    40   21   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5266
  Crash		| -1.8052
  Polar		| 6.3938
  FragIndex	| 1
  FragRMSD	| 0.336

@<TRIPOS>MOLECULE
BindingDB_16508
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        14.4417   19.1105   -4.5113  C     
2    C        14.7670   20.6150   -4.4919  C     
3    O        13.3362   18.7988   -5.3723  O     
4    C        13.3861   18.2316   -6.6131  C     
5    O        14.5677   17.8362   -7.1519  O     
6    C        12.1522   17.9775   -7.3722  C     
7    C        10.9059   18.8183   -7.0792  C     
8    C         9.9016   18.9874   -8.1129  C     
9    O        10.2988   19.3210   -9.2343  O     
10   N         8.6671   18.5683   -7.8775  N     
11   C         7.6690   18.1486   -8.8480  C     
12   C         6.6104   19.1724   -9.0477  C     
13   O         6.8691   20.3052   -8.6459  O     
14   C         7.1903   16.7076   -8.4121  C     
15   C         8.3219   15.6325   -8.3962  C     
16   C         6.3248   16.6504   -7.1094  C     
17   C         5.4684   17.8971   -6.7788  C     
18   O        11.0459   17.4549   -6.6360  O     
19   C         3.2695   19.5057  -10.5963  C     
20   C         4.4339   20.0542   -9.7515  C     
21   C         4.9483   17.7935  -10.2981  C     
22   C         3.4262   17.9915  -10.4712  C     
23   N         5.4123   18.9933   -9.6480  N     
24   C         5.6186   17.5349  -11.5978  C     
25   O         6.4355   18.4632  -12.1592  O     
26   O         5.3954   16.3808  -12.2590  O     
27   H        15.3200   18.5383   -4.8167  H     
28   H        14.1690   18.8027   -3.5037  H     
29   H        15.0965   20.9551   -5.4747  H     
30   H        15.5588   20.8139   -3.7668  H     
31   H        13.8782   21.1797   -4.2117  H     
32   H        12.2362   17.5536   -8.3844  H     
33   H        10.8900   19.4979   -6.2170  H     
34   H         8.4467   18.3936   -6.9426  H     
35   H         8.1629   18.0388   -9.8228  H     
36   H         6.5511   16.3264   -9.2030  H     
37   H         8.8979   15.6761   -9.3246  H     
38   H         7.8944   14.6278   -8.3170  H     
39   H         9.0101   15.7750   -7.5630  H     
40   H         5.6570   15.7869   -7.1680  H     
41   H         6.9844   16.4692   -6.2557  H     
42   H         6.0845   18.8011   -6.7720  H     
43   H         5.0206   17.7861   -5.7847  H     
44   H         4.6683   18.0155   -7.5143  H     
45   H         2.2905   19.8423  -10.2344  H     
46   H         3.3879   19.8024  -11.6450  H     
47   H         4.8539   20.9429  -10.2388  H     
48   H         4.0778   20.3252   -8.7531  H     
49   H         5.0462   16.9139   -9.6808  H     
50   H         2.9029   17.6481   -9.5693  H     
51   H         3.0092   17.4654  -11.3353  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   23 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   19   22 1
    22   20   23 1
    23   21   22 1
    24   21   23 1
    25   21   24 1
    26   24   25 2
    27   24   26 1
    28    1   27 1
    29    1   28 1
    30    2   29 1
    31    2   30 1
    32    2   31 1
    33    6   32 1
    34    7   33 1
    35   10   34 1
    36   11   35 1
    37   14   36 1
    38   15   37 1
    39   15   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   19   45 1
    47   19   46 1
    48   20   47 1
    49   20   48 1
    50   21   49 1
    51   22   50 1
    52   22   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7036
  Crash		| -3.2146
  Polar		| 5.9421
  FragIndex	| 1
  FragRMSD	| 0.685

@<TRIPOS>MOLECULE
BindingDB_16509
 55 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.4163   18.8647   -5.7944  C     
2    C        13.1252   18.1202   -6.3063  C     
3    O        12.8949   17.7614   -5.1579  O     
4    C        12.1078   17.9883   -7.3263  C     
5    C        10.7634   18.6691   -7.1384  C     
6    C         9.8444   18.8713   -8.2306  C     
7    O        10.2512   19.3776   -9.2731  O     
8    N         8.5813   18.5161   -8.0248  N     
9    C         7.5149   18.3060   -8.9806  C     
10   C         6.5147   19.4004   -8.9805  C     
11   O         6.8564   20.4459   -8.4397  O     
12   C         6.9787   16.8594   -8.6562  C     
13   C         8.0846   15.7986   -8.9195  C     
14   C         6.3072   16.6173   -7.2667  C     
15   C         5.3194   17.7142   -6.8038  C     
16   O        10.9488   17.2602   -6.9120  O     
17   C         2.9518   19.8517   -9.6342  C     
18   C         4.3360   20.4570   -9.3348  C     
19   C         4.6839   18.3572  -10.3917  C     
20   C         3.2690   18.8714  -10.7690  C     
21   N         5.2806   19.3907   -9.5707  N     
22   C         5.4237   17.9498  -11.6090  C     
23   O         6.5059   18.6603  -12.0357  O     
24   O         5.3632   16.6606  -12.0139  O     
25   N        14.2852   18.6548   -6.6466  N     
26   C        15.6265   20.3665   -5.4721  C     
27   C        14.6247   20.9174   -4.4283  C     
28   H        15.3568   18.2997   -4.8627  H     
29   H        16.2946   18.5111   -6.3330  H     
30   H        12.4045   17.7397   -8.3494  H     
31   H        10.5753   19.1965   -6.1987  H     
32   H         8.3821   18.2430   -7.1171  H     
33   H         7.9347   18.3110   -9.9892  H     
34   H         6.1993   16.5893   -9.3568  H     
35   H         8.5036   15.9137   -9.9263  H     
36   H         7.6705   14.7860   -8.8525  H     
37   H         8.8945   15.8945   -8.1953  H     
38   H         5.7418   15.6886   -7.3262  H     
39   H         7.0682   16.4799   -6.4960  H     
40   H         5.8580   18.6235   -6.5254  H     
41   H         4.7637   17.3703   -5.9254  H     
42   H         4.5961   17.9490   -7.5901  H     
43   H         2.5733   19.3170   -8.7570  H     
44   H         2.2099   20.6105   -9.9310  H     
45   H         4.5432   21.2905  -10.0223  H     
46   H         4.3380   20.8249   -8.3046  H     
47   H         4.4960   17.4723   -9.7910  H     
48   H         2.5286   18.0655  -10.7987  H     
49   H         3.2788   19.4022  -11.7314  H     
50   H        14.3791   18.9489   -7.5667  H     
51   H        16.6384   20.5007   -5.0778  H     
52   H        15.5440   20.9496   -6.3937  H     
53   H        13.6031   20.8521   -4.8054  H     
54   H        14.8531   21.9661   -4.2199  H     
55   H        14.6929   20.3551   -3.4964  H     
@<TRIPOS>BOND
     1    1   25 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   25 am
     6    4    5 1
     7    4   16 1
     8    5    6 1
     9    5   16 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   21 am
    17   12   13 1
    18   12   14 1
    19   14   15 1
    20   17   18 1
    21   17   20 1
    22   18   21 1
    23   19   20 1
    24   19   21 1
    25   19   22 1
    26   22   23 2
    27   22   24 1
    28   26   27 1
    29    1   28 1
    30    1   29 1
    31    4   30 1
    32    5   31 1
    33    8   32 1
    34    9   33 1
    35   12   34 1
    36   13   35 1
    37   13   36 1
    38   13   37 1
    39   14   38 1
    40   14   39 1
    41   15   40 1
    42   15   41 1
    43   15   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   20   48 1
    50   20   49 1
    51   25   50 1
    52   26   51 1
    53   26   52 1
    54   27   53 1
    55   27   54 1
    56   27   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6030
  Crash		| -2.3696
  Polar		| 5.3234
  FragIndex	| 1
  FragRMSD	| 0.653

@<TRIPOS>MOLECULE
BindingDB_16510
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.4517   18.0355   -6.6039  C     
2    O        14.6962   17.7569   -7.0624  O     
3    C        12.2966   17.9229   -7.5133  C     
4    C        10.9552   18.5583   -7.1725  C     
5    C         9.9610   18.7679   -8.1902  C     
6    O        10.2669   19.4140   -9.1832  O     
7    N         8.7375   18.3114   -7.9773  N     
8    C         7.6087   18.3849   -8.8562  C     
9    O         6.7802   20.5078   -8.4569  O     
10   O        11.2289   17.1714   -6.9287  O     
11   C         7.0806   16.9299   -9.1101  C     
12   C         5.6413   16.8240   -9.7385  C     
13   C         5.6786   16.2930  -11.1985  C     
14   C         4.6754   15.9772   -8.8659  C     
15   C         6.6263   19.3030   -8.2914  C     
16   N         5.6149   18.8358   -7.5691  N     
17   C         4.5092   19.5489   -7.0211  C     
18   C         4.4175   19.4638   -5.4598  C     
19   C         5.4944   18.6051   -4.7190  C     
20   C         5.8946   19.2616   -3.3776  C     
21   C         5.0210   17.1382   -4.4954  C     
22   O        13.3314   18.5434   -5.3534  O     
23   H        12.4785   17.6075   -8.5437  H     
24   H        10.8727   19.1246   -6.2416  H     
25   H         8.5739   17.8759   -7.1265  H     
26   H         7.8975   18.7693   -9.8399  H     
27   H         7.8130   16.4238   -9.7593  H     
28   H         7.1266   16.3783   -8.1645  H     
29   H         5.2134   17.8203   -9.7943  H     
30   H         6.3309   16.9253  -11.8059  H     
31   H         4.6799   16.3175  -11.6381  H     
32   H         6.0523   15.2659  -11.2358  H     
33   H         5.0196   14.9437   -8.7827  H     
34   H         3.6689   15.9705   -9.3081  H     
35   H         4.5898   16.3971   -7.8559  H     
36   H         5.5970   17.8855   -7.4292  H     
37   H         4.5156   20.6078   -7.3255  H     
38   H         3.5981   19.1103   -7.4550  H     
39   H         4.4758   20.4908   -5.0731  H     
40   H         3.4079   19.0961   -5.1890  H     
41   H         6.3957   18.5801   -5.3371  H     
42   H         6.3416   20.2381   -3.5608  H     
43   H         6.6298   18.6472   -2.8653  H     
44   H         5.0173   19.3887   -2.7397  H     
45   H         4.1186   17.1150   -3.8850  H     
46   H         5.7992   16.5668   -3.9928  H     
47   H         4.8045   16.6447   -5.4436  H     
@<TRIPOS>BOND
     1    1    2 2
     2    3    1 1
     3    1   22 1
     4    3    4 1
     5    3   10 1
     6    4    5 1
     7    4   10 1
     8    5    6 2
     9    5    7 am
    10    7    8 1
    11    8   11 1
    12    8   15 1
    13    9   15 2
    14   11   12 1
    15   12   13 1
    16   12   14 1
    17   15   16 am
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   19   21 1
    23    3   23 1
    24    4   24 1
    25    7   25 1
    26    8   26 1
    27   11   27 1
    28   11   28 1
    29   12   29 1
    30   13   30 1
    31   13   31 1
    32   13   32 1
    33   14   33 1
    34   14   34 1
    35   14   35 1
    36   16   36 1
    37   17   37 1
    38   17   38 1
    39   18   39 1
    40   18   40 1
    41   19   41 1
    42   20   42 1
    43   20   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.2164
  Crash		| -2.2335
  Polar		| 4.6266
  FragIndex	| 1
  FragRMSD	| 1.099