@<TRIPOS>MOLECULE
BindingDB_10847
 21 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        92.6871   72.8056   -5.9821  N     
2    C        93.0201   73.9913   -6.5981  C     
3    N        91.6303   74.0498   -4.2570  N     
4    C        91.9911   72.8660   -4.8238  C     
5    C        92.6675   75.2108   -6.0362  C     
6    C        91.9689   75.2186   -4.8475  C     
7    N        93.7096   74.2462   -7.7256  N     
8    N        93.1413   76.1782   -6.8300  N     
9    C        93.7762   75.5849   -7.8520  C     
10   O        91.6880   71.8168   -4.2611  O     
11   O        91.7052   76.3179   -4.3744  O     
12   C        93.1364   71.5784   -6.6012  C     
13   C        90.8822   74.0383   -3.0083  C     
14   H        93.0562   77.1337   -6.6864  H     
15   H        94.2545   76.0764   -8.6066  H     
16   H        92.7301   71.5007   -7.6117  H     
17   H        92.8382   70.6789   -6.0593  H     
18   H        94.2258   71.5790   -6.6577  H     
19   H        89.9460   73.4888   -3.1426  H     
20   H        90.6194   75.0272   -2.6289  H     
21   H        91.4682   73.5410   -2.2297  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   12 1
     4    2    5 2
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    3   13 1
     9    4   10 2
    10    5    6 1
    11    5    8 1
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   14 1
    16    9   15 1
    17   12   16 1
    18   12   17 1
    19   12   18 1
    20   13   19 1
    21   13   20 1
    22   13   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.0644
  Crash		| -0.0241
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.216

@<TRIPOS>MOLECULE
BindingDB_10849
 24 25 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        93.0234   74.0002   -6.5622  C     
2    C        92.7231   75.2201   -5.9728  C     
3    N        92.6581   72.8060   -5.9819  N     
4    N        91.6535   74.0275   -4.2048  N     
5    C        91.9785   72.8530   -4.8109  C     
6    C        92.0228   75.2012   -4.7712  C     
7    N        93.7133   74.2349   -7.6906  N     
8    N        93.2383   76.1910   -6.7601  N     
9    C        93.8385   75.5688   -7.7984  C     
10   O        91.6580   71.7949   -4.2807  O     
11   O        91.7833   76.2869   -4.2548  O     
12   C        93.0734   71.5879   -6.6430  C     
13   C        90.9179   73.9994   -2.9485  C     
14   C        93.1870   77.6075   -6.5664  C     
15   H        94.3363   76.0309   -8.5590  H     
16   H        92.6599   71.5543   -7.6531  H     
17   H        92.7575   70.6764   -6.1311  H     
18   H        94.1654   71.5613   -6.7098  H     
19   H        89.9653   73.4840   -3.0912  H     
20   H        90.6884   74.9830   -2.5386  H     
21   H        91.4972   73.4628   -2.1942  H     
22   H        92.1452   77.9354   -6.5628  H     
23   H        93.7144   78.1431   -7.3592  H     
24   H        93.6500   77.8680   -5.6130  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    2    8 1
     6    3    5 1
     7    3   12 1
     8    4    5 1
     9    4    6 1
    10    4   13 1
    11    5   10 2
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   14 1
    16    9   15 1
    17   12   16 1
    18   12   17 1
    19   12   18 1
    20   13   19 1
    21   13   20 1
    22   13   21 1
    23   14   22 1
    24   14   23 1
    25   14   24 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8115
  Crash		| -0.0736
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.179

@<TRIPOS>MOLECULE
BindingDB_10850
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        93.1114   73.9724   -6.7256  C     
2    C        92.8224   75.1459   -6.0438  C     
3    N        92.7082   72.7490   -6.2454  N     
4    N        91.6562   73.8497   -4.4180  N     
5    C        91.9505   72.7199   -5.1225  C     
6    C        92.1158   75.0471   -4.8598  C     
7    N        93.8161   74.3075   -7.8224  N     
8    N        93.3396   76.1774   -6.7465  N     
9    C        93.9467   75.6452   -7.8232  C     
10   O        91.5588   71.6220   -4.7298  O     
11   O        91.9618   76.0878   -4.2305  O     
12   C        90.9270   73.8042   -3.1435  C     
13   C        93.1841   71.5797   -6.9531  C     
14   O        88.9658   77.7551   -3.4405  O     
15   C        89.6368   78.0805   -2.4705  C     
16   C        93.2638   77.5730   -6.4297  C     
17   C        90.3772   77.0640   -1.7266  C     
18   C        89.7265   79.5098   -2.1958  C     
19   C        89.7377   74.8190   -3.0198  C     
20   C        89.7134   75.6465   -1.6944  C     
21   H        94.4492   76.1669   -8.5482  H     
22   H        90.5067   72.8189   -2.9206  H     
23   H        91.6530   73.9648   -2.3471  H     
24   H        92.8552   71.6062   -7.9931  H     
25   H        92.8404   70.6359   -6.5252  H     
26   H        94.2777   71.5649   -6.9396  H     
27   H        92.2208   77.8915   -6.4172  H     
28   H        93.7991   78.1835   -7.1607  H     
29   H        93.7023   77.7554   -5.4483  H     
30   H        91.3788   77.0105   -2.1626  H     
31   H        90.5025   77.3858   -0.6851  H     
32   H        90.1026   80.0351   -3.0776  H     
33   H        90.3941   79.7412   -1.3642  H     
34   H        88.7364   79.9042   -1.9533  H     
35   H        89.7223   75.5172   -3.8597  H     
36   H        88.7987   74.2492   -3.0783  H     
37   H        90.2174   75.0489   -0.9305  H     
38   H        88.6697   75.7563   -1.3741  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    2    8 1
     6    3    5 1
     7    3   13 1
     8    4    5 1
     9    4    6 1
    10    4   12 1
    11    5   10 2
    12    6   11 2
    13    7    9 2
    14    8    9 1
    15    8   16 1
    16   12   19 1
    17   14   15 2
    18   15   17 1
    19   15   18 1
    20   17   20 1
    21   19   20 1
    22    9   21 1
    23   12   22 1
    24   12   23 1
    25   13   24 1
    26   13   25 1
    27   13   26 1
    28   16   27 1
    29   16   28 1
    30   16   29 1
    31   17   30 1
    32   17   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
    36   19   35 1
    37   19   36 1
    38   20   37 1
    39   20   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8911
  Crash		| -0.8885
  Polar		| 0.7337
  FragIndex	| 1
  FragRMSD	| 0.232

@<TRIPOS>MOLECULE
BindingDB_50388141
 46 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        91.0066   76.4874   -5.0374  O     
2    C        91.5449   75.3962   -5.1405  C     
3    C        92.4690   75.2756   -6.1643  C     
4    N        93.1150   76.1488   -6.9657  N     
5    C        93.0593   77.5779   -6.9251  C     
6    C        93.8711   75.4127   -7.8079  C     
7    N        93.7338   74.1025   -7.5446  N     
8    C        92.8725   73.9961   -6.5174  C     
9    N        92.4145   72.8893   -5.8424  N     
10   C        92.8268   71.5952   -6.3413  C     
11   C        91.6206   73.0870   -4.7622  C     
12   O        91.2711   72.0992   -4.1238  O     
13   N        91.1816   74.3256   -4.3933  N     
14   C        90.2589   74.5181   -3.2618  C     
15   C        90.5961   75.6997   -2.2854  C     
16   N        90.1620   77.0202   -2.7566  N     
17   C        91.0687   77.9672   -3.1087  C     
18   O        92.2758   77.7905   -3.0100  O     
19   C        90.6616   79.1085   -3.7894  C     
20   N        91.2995   80.1627   -4.3424  N     
21   C        92.6927   80.4857   -4.2722  C     
22   C        90.3600   80.8980   -4.9727  C     
23   N        89.1463   80.3422   -4.8342  N     
24   C        89.3114   79.2344   -4.0912  C     
25   N        88.3868   78.3200   -3.6460  N     
26   C        87.0068   78.5153   -4.0339  C     
27   C        88.8348   77.2640   -2.9328  C     
28   O        88.0088   76.5055   -2.4335  O     
29   H        92.0374   77.9193   -7.1151  H     
30   H        93.7177   78.0272   -7.6739  H     
31   H        93.3782   77.9288   -5.9396  H     
32   H        94.4841   75.7845   -8.5378  H     
33   H        92.4951   71.4758   -7.3768  H     
34   H        92.4236   70.7550   -5.7734  H     
35   H        93.9160   71.5179   -6.3106  H     
36   H        89.2534   74.6487   -3.6675  H     
37   H        90.1844   73.6250   -2.6348  H     
38   H        90.1218   75.5106   -1.3163  H     
39   H        91.6676   75.6480   -2.0872  H     
40   H        92.9575   80.7043   -3.2371  H     
41   H        92.9368   81.3636   -4.8761  H     
42   H        93.3016   79.6525   -4.6251  H     
43   H        90.5308   81.7641   -5.4899  H     
44   H        86.6603   79.5094   -3.7464  H     
45   H        86.3177   77.7871   -3.6042  H     
46   H        86.9332   78.4279   -5.1190  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 1
     3    2   13 1
     4    3    4 1
     5    3    8 2
     6    4    5 1
     7    4    6 1
     8    6    7 2
     9    7    8 1
    10    8    9 1
    11    9   10 1
    12    9   11 1
    13   11   12 2
    14   11   13 1
    15   13   14 1
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   16   27 1
    20   17   18 2
    21   17   19 1
    22   19   20 1
    23   19   24 2
    24   20   21 1
    25   20   22 1
    26   22   23 2
    27   23   24 1
    28   24   25 1
    29   25   26 1
    30   25   27 1
    31   27   28 2
    32    5   29 1
    33    5   30 1
    34    5   31 1
    35    6   32 1
    36   10   33 1
    37   10   34 1
    38   10   35 1
    39   14   36 1
    40   14   37 1
    41   15   38 1
    42   15   39 1
    43   21   40 1
    44   21   41 1
    45   21   42 1
    46   22   43 1
    47   26   44 1
    48   26   45 1
    49   26   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9940
  Crash		| -2.9782
  Polar		| 0.9977
  FragIndex	| 1
  FragRMSD	| 0.612

@<TRIPOS>MOLECULE
BindingDB_50388142
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        91.8250   73.7858   -4.3253  N     
2    C        92.1795   75.0036   -4.8062  C     
3    N        92.6453   72.7257   -6.2870  N     
4    C        92.0609   72.6674   -5.0654  C     
5    C        93.0388   73.9610   -6.7577  C     
6    C        92.8129   75.1199   -6.0241  C     
7    N        93.3192   76.1621   -6.7159  N     
8    C        93.8590   75.6392   -7.8394  C     
9    N        93.6889   74.3062   -7.8808  N     
10   O        91.9351   76.0410   -4.2068  O     
11   C        92.8623   71.5409   -7.0875  C     
12   O        91.7184   71.5650   -4.6433  O     
13   C        93.3139   77.5462   -6.3487  C     
14   N        88.1479   78.7443   -3.6657  N     
15   C        88.5389   77.8206   -2.7613  C     
16   N        89.8400   77.6646   -2.4006  N     
17   C        90.7818   78.4936   -2.9227  C     
18   C        89.0959   79.5785   -4.2035  C     
19   C        90.4390   79.4690   -3.8499  C     
20   N        91.1268   80.3911   -4.5553  N     
21   C        90.2217   81.0547   -5.3052  C     
22   N        88.9770   80.5705   -5.1036  N     
23   C        92.5359   80.6319   -4.5770  C     
24   O        91.9605   78.4559   -2.5790  O     
25   O        87.6612   77.1338   -2.2483  O     
26   C        90.2060   76.6259   -1.4288  C     
27   C        86.7780   78.8354   -4.1231  C     
28   C        89.5566   75.2280   -1.6563  C     
29   C        89.8487   74.5624   -3.0239  C     
30   C        91.1520   73.7120   -3.0293  C     
31   H        94.3386   76.1714   -8.5683  H     
32   H        93.5070   70.8426   -6.5451  H     
33   H        93.3339   71.7424   -8.0534  H     
34   H        91.9085   71.0437   -7.2854  H     
35   H        92.2868   77.8960   -6.2639  H     
36   H        93.8311   78.1591   -7.0870  H     
37   H        93.8143   77.6831   -5.3802  H     
38   H        90.4356   81.8251   -5.9420  H     
39   H        92.8878   80.9030   -3.5844  H     
40   H        92.8002   81.4398   -5.2638  H     
41   H        93.0519   79.7237   -4.9141  H     
42   H        91.2885   76.4733   -1.3799  H     
43   H        89.9159   76.9760   -0.4406  H     
44   H        86.5371   77.9340   -4.6911  H     
45   H        86.6010   79.7040   -4.7602  H     
46   H        86.0833   78.9076   -3.2855  H     
47   H        89.8859   74.5555   -0.8552  H     
48   H        88.4667   75.3132   -1.5526  H     
49   H        89.0102   73.9084   -3.3047  H     
50   H        89.9262   75.3460   -3.7791  H     
51   H        90.9158   72.6814   -2.7353  H     
52   H        91.8148   74.0749   -2.2364  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   30 1
     4    2    6 1
     5    2   10 2
     6    3    4 1
     7    3    5 1
     8    3   11 1
     9    4   12 2
    10    5    6 2
    11    5    9 1
    12    6    7 1
    13    7    8 1
    14    7   13 1
    15    8    9 2
    16   14   15 1
    17   14   18 1
    18   14   27 1
    19   15   16 1
    20   15   25 2
    21   16   17 1
    22   16   26 1
    23   17   19 1
    24   17   24 2
    25   18   19 2
    26   18   22 1
    27   19   20 1
    28   20   21 1
    29   20   23 1
    30   21   22 2
    31   26   28 1
    32   28   29 1
    33   29   30 1
    34    8   31 1
    35   11   32 1
    36   11   33 1
    37   11   34 1
    38   13   35 1
    39   13   36 1
    40   13   37 1
    41   21   38 1
    42   23   39 1
    43   23   40 1
    44   23   41 1
    45   26   42 1
    46   26   43 1
    47   27   44 1
    48   27   45 1
    49   27   46 1
    50   28   47 1
    51   28   48 1
    52   29   49 1
    53   29   50 1
    54   30   51 1
    55   30   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.1188
  Crash		| -3.9610
  Polar		| 1.8998
  FragIndex	| 1
  FragRMSD	| 0.216

@<TRIPOS>MOLECULE
BindingDB_50388143
 55 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        89.6267   79.5289   -3.6831  N     
2    C        90.9377   79.7598   -3.3892  C     
3    N        91.7200   80.5918   -4.1150  N     
4    C        89.0338   80.2933   -4.6379  C     
5    C        89.7569   81.2453   -5.3594  C     
6    C        91.1188   81.3459   -5.0923  C     
7    N        91.6344   82.3357   -5.8388  N     
8    C        90.6228   82.8408   -6.5548  C     
9    N        89.4678   82.2011   -6.2748  N     
10   C        93.1403   80.7365   -3.8553  C     
11   O        87.8334   80.2453   -4.8674  O     
12   O        91.4492   79.2255   -2.4054  O     
13   C        88.2087   82.5506   -6.8635  C     
14   N        92.4972   72.8850   -6.0397  N     
15   C        91.8805   72.9206   -4.8334  C     
16   N        91.6959   74.0820   -4.1434  N     
17   C        92.1664   75.2460   -4.6507  C     
18   C        92.9034   74.0779   -6.5960  C     
19   C        92.7432   75.2807   -5.9133  C     
20   N        93.2082   76.2715   -6.7009  N     
21   C        93.6649   75.6873   -7.8293  C     
22   N        93.4819   74.3586   -7.7788  N     
23   C        93.1976   77.6770   -6.4196  C     
24   O        92.0978   76.3058   -4.0312  O     
25   O        91.4729   71.8584   -4.3682  O     
26   C        90.9220   74.1099   -2.8920  C     
27   C        92.7531   71.6513   -6.7509  C     
28   C        89.4051   74.4398   -3.1302  C     
29   C        88.8054   75.7820   -2.5795  C     
30   C        89.5698   77.0656   -3.0266  C     
31   C        88.8691   78.4661   -2.9776  C     
32   H        90.7319   83.6228   -7.2020  H     
33   H        93.3109   81.1001   -2.8390  H     
34   H        93.6316   81.4352   -4.5329  H     
35   H        93.6443   79.7733   -3.9617  H     
36   H        87.9051   81.7759   -7.5668  H     
37   H        88.2622   83.4961   -7.4112  H     
38   H        87.4480   82.6545   -6.0881  H     
39   H        94.0757   76.1841   -8.6209  H     
40   H        92.1636   78.0161   -6.3108  H     
41   H        93.6688   78.2592   -7.2145  H     
42   H        93.7363   77.8739   -5.4897  H     
43   H        90.9958   73.1485   -2.3687  H     
44   H        91.3459   74.8181   -2.1685  H     
45   H        93.4512   71.0438   -6.1724  H     
46   H        93.1815   71.7959   -7.7459  H     
47   H        91.8238   71.0926   -6.8740  H     
48   H        89.2103   74.4146   -4.2052  H     
49   H        88.8148   73.6260   -2.7007  H     
50   H        87.7654   75.8409   -2.9348  H     
51   H        88.7671   75.7295   -1.4811  H     
52   H        90.4195   77.1088   -2.3320  H     
53   H        89.9347   76.9179   -4.0534  H     
54   H        88.7273   78.7721   -1.9292  H     
55   H        87.8608   78.3341   -3.3892  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   31 1
     4    2    3 1
     5    2   12 2
     6    3    6 1
     7    3   10 1
     8    4    5 1
     9    4   11 2
    10    5    6 2
    11    5    9 1
    12    6    7 1
    13    7    8 2
    14    8    9 1
    15    9   13 1
    16   14   15 1
    17   14   18 1
    18   14   27 1
    19   15   16 1
    20   15   25 2
    21   16   17 1
    22   16   26 1
    23   17   19 1
    24   17   24 2
    25   18   19 2
    26   18   22 1
    27   19   20 1
    28   20   21 1
    29   20   23 1
    30   21   22 2
    31   26   28 1
    32   28   29 1
    33   29   30 1
    34   30   31 1
    35    8   32 1
    36   10   33 1
    37   10   34 1
    38   10   35 1
    39   13   36 1
    40   13   37 1
    41   13   38 1
    42   21   39 1
    43   23   40 1
    44   23   41 1
    45   23   42 1
    46   26   43 1
    47   26   44 1
    48   27   45 1
    49   27   46 1
    50   27   47 1
    51   28   48 1
    52   28   49 1
    53   29   50 1
    54   29   51 1
    55   30   52 1
    56   30   53 1
    57   31   54 1
    58   31   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.4800
  Crash		| -2.2335
  Polar		| 0.7793
  FragIndex	| 1
  FragRMSD	| 0.142