@<TRIPOS>MOLECULE
BindingDB_50118239
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.0106    1.3642   24.6218  C     
2    C        35.9627    4.4270   22.8434  C     
3    C        36.6438    3.3310   23.2214  C     
4    N        36.2012    2.5094   24.2244  N     
5    C        35.0491    2.8425   24.8503  C     
6    N        34.3682    3.9252   24.4680  N     
7    C        34.8029    4.7139   23.4898  C     
8    O        34.1542    5.7103   23.2067  O     
9    O        34.5727    2.2222   25.7938  O     
10   O        38.2571    1.8197   25.1717  O     
11   C        39.3629    1.1253   24.5698  C     
12   C        38.7576   -0.1154   23.8730  C     
13   C        37.3504    0.3642   23.4914  C     
14   C        40.1307    2.0889   23.6149  C     
15   O        40.1003    3.4210   24.1708  O     
16   O        36.4004   -0.6951   23.3847  O     
17   O        38.6843   -1.2193   24.7709  O     
18   P        40.1749    4.6340   23.1968  P     
19   O        41.5078    5.1901   23.2218  O     
20   O        39.7749    4.2336   21.7577  O     
21   O        39.1602    5.6514   23.7925  O     
22   P        39.1995    7.1011   23.2334  P     
23   O        38.4965    7.2164   21.8654  O     
24   O        40.5288    7.6415   23.1421  O     
25   O        38.4111    7.9738   24.2312  O     
26   H        36.5421    0.7871   25.4266  H     
27   H        36.2997    5.0118   22.1126  H     
28   H        37.4885    3.1268   22.7425  H     
29   H        33.5372    4.1529   24.9149  H     
30   H        40.0467    0.8209   25.3655  H     
31   H        39.3261   -0.4265   22.9950  H     
32   H        37.3971    0.8593   22.5185  H     
33   H        41.1645    1.7524   23.4979  H     
34   H        39.6476    2.0523   22.6323  H     
35   H        35.6655   -0.3182   22.8554  H     
36   H        39.5290   -1.7016   24.6570  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1   10 1
     3    1   13 1
     4    2    3 2
     5    2    7 1
     6    3    4 1
     7    4    5 1
     8    5    6 1
     9    5    9 2
    10    6    7 1
    11    7    8 2
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 1
    16   12   17 1
    17   13   16 1
    18   14   15 1
    19   15   18 1
    20   18   19 2
    21   18   20 1
    22   18   21 1
    23   21   22 1
    24   22   23 1
    25   22   24 2
    26   22   25 1
    27    1   26 1
    28    2   27 1
    29    3   28 1
    30    6   29 1
    31   11   30 1
    32   12   31 1
    33   13   32 1
    34   14   33 1
    35   14   34 1
    36   16   35 1
    37   17   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0270
  Crash		| -1.6287
  Polar		| 7.2729
  FragIndex	| 1
  FragRMSD	| 0.839

@<TRIPOS>MOLECULE
BindingDB_50233301
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.8519    2.7815   24.4185  O     
2    C        40.6406    1.4614   23.9265  C     
3    C        39.4973    0.7466   24.6907  C     
4    C        38.7896   -0.3635   23.8620  C     
5    O        38.5465   -1.5245   24.6962  O     
6    C        37.4480    0.3002   23.5052  C     
7    O        36.3823   -0.6351   23.3471  O     
8    C        37.2171    1.2559   24.6975  C     
9    O        38.5190    1.7338   25.0577  O     
10   N        36.3219    2.3744   24.4270  N     
11   C        35.1768    2.5687   25.1198  C     
12   O        34.7702    1.8214   25.9987  O     
13   N        34.4128    3.6289   24.8754  N     
14   C        34.7399    4.5417   23.9272  C     
15   N        33.9424    5.6047   23.7315  N     
16   C        35.9028    4.3651   23.1955  C     
17   C        36.6691    3.2934   23.4706  C     
18   P        38.9244   -2.9326   24.1493  P     
19   O        37.8215   -3.9216   24.5726  O     
20   O        40.1762   -3.3742   24.7083  O     
21   O        38.9998   -2.9775   22.6117  O     
22   H        39.9732    3.2157   24.3842  H     
23   H        40.4040    1.5213   22.8617  H     
24   H        41.5700    0.9010   24.0458  H     
25   H        39.9174    0.3217   25.6071  H     
26   H        39.3536   -0.5902   22.9472  H     
27   H        37.5628    0.8536   22.5689  H     
28   H        35.6951   -0.1554   22.8397  H     
29   H        36.8703    0.6520   25.5456  H     
30   H        34.1755    6.2730   23.0681  H     
31   H        33.1418    5.7172   24.2676  H     
32   H        36.1724    5.0193   22.4966  H     
33   H        37.5167    3.1921   22.9594  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    5   18 1
     8    6    7 1
     9    6    8 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 2
    15   11   13 1
    16   13   14 2
    17   14   15 1
    18   14   16 1
    19   16   17 2
    20   18   19 1
    21   18   20 2
    22   18   21 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30    8   29 1
    31   15   30 1
    32   15   31 1
    33   16   32 1
    34   17   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7489
  Crash		| -0.5653
  Polar		| 6.0745
  FragIndex	| 1
  FragRMSD	| 0.728

@<TRIPOS>MOLECULE
BindingDB_50292715
 53 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7852    4.4406   22.7787  C     
2    C        36.5348    3.3914   23.1532  C     
3    N        36.1685    2.5724   24.1973  N     
4    C        35.0406    2.8790   24.8665  C     
5    N        34.3006    3.9234   24.4994  N     
6    C        34.6462    4.6995   23.4757  C     
7    O        33.9436    5.6695   23.2063  O     
8    O        34.6368    2.2687   25.8573  O     
9    C        37.0529    1.4878   24.6067  C     
10   O        38.3090    2.0705   24.9766  O     
11   C        39.3706    1.1150   24.7798  C     
12   C        38.7893   -0.0408   23.9061  C     
13   C        37.3736    0.4375   23.5150  C     
14   O        36.4189   -0.6269   23.4704  O     
15   O        38.7341   -1.2561   24.6681  O     
16   C        40.5859    1.9018   24.1883  C     
17   N        41.9811    1.4272   24.4611  N     
18   C        42.2700    1.1665   25.9122  C     
19   C        43.7866    0.9546   26.1353  C     
20   C        44.3187   -0.1996   25.2394  C     
21   C        43.9880    0.0913   23.7453  C     
22   C        42.4639    0.3335   23.5641  C     
23   C        45.7617   -0.4508   25.4663  C     
24   O        46.1409   -1.6838   25.8976  O     
25   O        46.6825    0.5233   25.2502  O     
26   C        47.4609   -2.1265   26.2161  C     
27   C        47.4097   -3.5944   26.6770  C     
28   H        36.0756    5.0335   22.0286  H     
29   H        37.4040    3.2516   22.6742  H     
30   H        33.4938    4.1400   24.9942  H     
31   H        36.6938    0.9623   25.4949  H     
32   H        39.6214    0.7450   25.7722  H     
33   H        39.3775   -0.2248   22.9952  H     
34   H        37.4297    0.8976   22.5218  H     
35   H        35.6870   -0.2814   22.9145  H     
36   H        39.5889   -1.7055   24.4843  H     
37   H        40.4416    1.9793   23.1012  H     
38   H        40.5255    2.9256   24.5600  H     
39   H        42.5650    2.2314   24.2172  H     
40   H        41.9509    2.0246   26.5135  H     
41   H        41.7313    0.2813   26.2645  H     
42   H        44.3114    1.8882   25.9018  H     
43   H        43.9528    0.7178   27.1908  H     
44   H        43.7793   -1.1128   25.5234  H     
45   H        44.5348    0.9806   23.4139  H     
46   H        44.3013   -0.7581   23.1288  H     
47   H        41.9382   -0.6019   23.7725  H     
48   H        42.2901    0.6008   22.5144  H     
49   H        48.1061   -2.0437   25.3378  H     
50   H        47.8622   -1.5023   27.0167  H     
51   H        46.7214   -3.7011   27.5167  H     
52   H        48.4036   -3.9187   26.9912  H     
53   H        47.0716   -4.2310   25.8569  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   20   23 1
    25   21   22 1
    26   23   24 1
    27   23   25 2
    28   24   26 1
    29   26   27 1
    30    1   28 1
    31    2   29 1
    32    5   30 1
    33    9   31 1
    34   11   32 1
    35   12   33 1
    36   13   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   17   39 1
    42   18   40 1
    43   18   41 1
    44   19   42 1
    45   19   43 1
    46   20   44 1
    47   21   45 1
    48   21   46 1
    49   22   47 1
    50   22   48 1
    51   26   49 1
    52   26   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4428
  Crash		| -2.0685
  Polar		| 3.7588
  FragIndex	| 1
  FragRMSD	| 0.769

@<TRIPOS>MOLECULE
BindingDB_50292718
 41 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7874    4.3678   22.8003  C     
2    C        36.5467    3.3289   23.2087  C     
3    N        36.1700    2.5332   24.2516  N     
4    C        35.0119    2.8093   24.8830  C     
5    N        34.2579    3.8298   24.4743  N     
6    C        34.6211    4.6088   23.4551  C     
7    O        33.8986    5.5429   23.1381  O     
8    O        34.5871    2.1845   25.8417  O     
9    C        37.0551    1.4445   24.6470  C     
10   O        38.3297    1.9791   25.0686  O     
11   C        39.3946    1.0378   24.7767  C     
12   C        38.7755   -0.1101   23.9122  C     
13   C        37.3693    0.4122   23.5341  C     
14   O        36.3834   -0.6237   23.4561  O     
15   O        38.6683   -1.3105   24.6856  O     
16   C        40.5744    1.8156   24.1095  C     
17   N        41.9743    1.4454   24.4904  N     
18   C        42.3761    1.6949   25.8915  C     
19   C        43.7347    1.0048   26.0435  C     
20   C        43.7423   -0.1237   24.9884  C     
21   C        42.4305    0.0634   24.1844  C     
22   H        36.0777    4.9456   22.0410  H     
23   H        37.4095    3.1782   22.7303  H     
24   H        33.4146    4.0142   24.9183  H     
25   H        36.6630    0.8892   25.5238  H     
26   H        39.7346    0.6412   25.7433  H     
27   H        39.3521   -0.3075   23.0104  H     
28   H        37.4040    0.9057   22.5569  H     
29   H        35.6802   -0.2583   22.8625  H     
30   H        39.4920   -1.8125   24.4842  H     
31   H        40.4750    1.7556   23.0317  H     
32   H        40.4623    2.8732   24.3715  H     
33   H        42.5792    2.0534   23.9153  H     
34   H        42.4643    2.7792   26.0629  H     
35   H        41.6399    1.2687   26.5904  H     
36   H        44.5484    1.7227   25.8357  H     
37   H        43.8599    0.6113   27.0595  H     
38   H        44.6161   -0.0219   24.3352  H     
39   H        43.7669   -1.1048   25.4740  H     
40   H        41.6862   -0.6747   24.5115  H     
41   H        42.6196   -0.0505   23.1053  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   21 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24    1   22 1
    25    2   23 1
    26    5   24 1
    27    9   25 1
    28   11   26 1
    29   12   27 1
    30   13   28 1
    31   14   29 1
    32   15   30 1
    33   16   31 1
    34   16   32 1
    35   17   33 1
    36   18   34 1
    37   18   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   20   39 1
    42   21   40 1
    43   21   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.6586
  Crash		| -1.9399
  Polar		| 3.7980
  FragIndex	| 1
  FragRMSD	| 0.768

@<TRIPOS>MOLECULE
BindingDB_50292719
 44 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.8058    4.4118   22.8556  C     
2    C        36.5781    3.3766   23.2379  C     
3    N        36.2141    2.5429   24.2691  N     
4    C        35.0476    2.7984   24.9030  C     
5    N        34.2859    3.8183   24.5182  N     
6    C        34.6361    4.6238   23.5177  C     
7    O        33.9052    5.5546   23.2218  O     
8    O        34.6238    2.1348   25.8424  O     
9    C        37.1058    1.4586   24.6587  C     
10   O        38.3779    2.0031   25.0216  O     
11   C        39.4091    1.0179   24.7911  C     
12   C        38.7716   -0.1236   23.9362  C     
13   C        37.3885    0.4285   23.5447  C     
14   O        36.3830   -0.5797   23.4641  O     
15   O        38.6347   -1.3163   24.7188  O     
16   C        40.6161    1.7567   24.1337  C     
17   N        42.0077    1.2744   24.4245  N     
18   C        42.4466    0.1035   23.5952  C     
19   C        43.9746   -0.1356   23.7432  C     
20   C        44.3854   -0.2703   25.2324  C     
21   C        43.8499    0.9149   26.0764  C     
22   C        42.3249    1.0944   25.8785  C     
23   H        36.0884    5.0071   22.1051  H     
24   H        37.4427    3.2431   22.7638  H     
25   H        33.4391    3.9792   24.9620  H     
26   H        36.7330    0.9121   25.5355  H     
27   H        39.7000    0.6434   25.7677  H     
28   H        39.3489   -0.3666   23.0386  H     
29   H        37.4798    0.9152   22.5666  H     
30   H        35.6606   -0.1770   22.9329  H     
31   H        39.4321   -1.8541   24.5084  H     
32   H        40.4791    1.7791   23.0495  H     
33   H        40.5892    2.8077   24.4462  H     
34   H        42.6077    2.0471   24.1162  H     
35   H        41.9070   -0.7995   23.8985  H     
36   H        42.2379    0.2928   22.5364  H     
37   H        44.2505   -1.0468   23.2012  H     
38   H        44.5165    0.7058   23.2943  H     
39   H        43.9839   -1.2102   25.6289  H     
40   H        45.4748   -0.3105   25.3067  H     
41   H        44.0536    0.7299   27.1311  H     
42   H        44.3665    1.8338   25.7805  H     
43   H        42.0078    1.9720   26.4478  H     
44   H        41.8152    0.2180   26.2862  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   20   39 1
    42   20   40 1
    43   21   41 1
    44   21   42 1
    45   22   43 1
    46   22   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.3308
  Crash		| -2.0509
  Polar		| 3.6982
  FragIndex	| 1
  FragRMSD	| 0.771

@<TRIPOS>MOLECULE
BindingDB_50292720
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.7254    4.4819   22.8496  C     
2    C        36.5254    3.4832   23.2721  C     
3    N        36.1656    2.6657   24.3202  N     
4    C        35.0018    2.9236   24.9588  C     
5    N        34.2257    3.9276   24.5432  N     
6    C        34.5668    4.7064   23.5224  C     
7    O        33.8296    5.6313   23.2170  O     
8    O        34.5938    2.2789   25.9190  O     
9    C        37.0836    1.6208   24.7400  C     
10   O        38.3770    2.1820   25.0049  O     
11   C        39.3576    1.1277   24.9050  C     
12   C        38.7387    0.0262   23.9968  C     
13   C        37.3315    0.5499   23.6571  C     
14   O        36.3321   -0.4721   23.6564  O     
15   O        38.6505   -1.2290   24.6655  O     
16   C        40.6924    1.7579   24.3882  C     
17   N        42.0268    1.0702   24.6315  N     
18   C        41.9481   -0.3178   25.2053  C     
19   C        43.3450   -0.9344   25.5149  C     
20   O        44.1566   -0.0153   26.2762  O     
21   C        44.3640    1.2377   25.5848  C     
22   C        43.0046    1.9348   25.3635  C     
23   H        35.9940    5.0493   22.0803  H     
24   H        37.3851    3.3338   22.7841  H     
25   H        33.3866    4.0982   24.9924  H     
26   H        36.7495    1.1084   25.6564  H     
27   H        39.5163    0.7676   25.9367  H     
28   H        39.3119   -0.1247   23.0752  H     
29   H        37.3699    0.9948   22.6521  H     
30   H        35.6190   -0.0977   23.0982  H     
31   H        39.3919   -1.7851   24.3289  H     
32   H        40.5984    1.8917   23.3086  H     
33   H        40.7203    2.7728   24.7984  H     
34   H        42.4339    0.9349   23.6956  H     
35   H        41.3642   -0.3128   26.1306  H     
36   H        41.4735   -0.9740   24.4745  H     
37   H        43.2061   -1.8365   26.1116  H     
38   H        43.8564   -1.2259   24.5810  H     
39   H        45.0012    1.8674   26.2101  H     
40   H        44.8803    1.0691   24.6242  H     
41   H        43.1838    2.8463   24.7792  H     
42   H        42.5934    2.2155   26.3473  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   16   17 1
    19   17   18 1
    20   17   22 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   21   22 1
    25    1   23 1
    26    2   24 1
    27    5   25 1
    28    9   26 1
    29   11   27 1
    30   12   28 1
    31   13   29 1
    32   14   30 1
    33   15   31 1
    34   16   32 1
    35   16   33 1
    36   17   34 1
    37   18   35 1
    38   18   36 1
    39   19   37 1
    40   19   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2881
  Crash		| -2.2893
  Polar		| 5.0847
  FragIndex	| 1
  FragRMSD	| 0.778

@<TRIPOS>MOLECULE
BindingDB_50292721
 74 78 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.3036    6.2726   22.6137  C     
2    C        36.4827    5.3103   23.3381  C     
3    C        37.0004    4.0998   23.6634  C     
4    N        36.2820    3.1533   24.3454  N     
5    C        35.0149    3.4489   24.6981  C     
6    O        34.2884    2.6771   25.3090  O     
7    N        34.4893    4.6292   24.3731  N     
8    C        35.1879    5.5511   23.7246  C     
9    O        34.6306    6.6206   23.5199  O     
10   C        36.8620    1.8411   24.6160  C     
11   C        36.5814    0.8421   23.4806  C     
12   C        37.6837   -0.2172   23.6452  C     
13   C        38.7274    0.4937   24.5518  C     
14   O        38.2928    1.8410   24.7191  O     
15   C        40.1792    0.5172   24.0197  C     
16   O        40.9854    1.5356   24.6468  O     
17   P        41.5773    1.2543   26.0638  P     
18   O        41.1201    2.2515   26.9983  O     
19   O        41.3439   -0.1654   26.6221  O     
20   O        43.0971    1.4592   25.9486  O     
21   O        37.1755   -1.3890   24.3214  O     
22   P        36.8756   -2.6624   23.4702  P     
23   O        35.7120   -2.4747   22.6446  O     
24   O        38.0670   -3.0397   22.5479  O     
25   P        39.4696   -3.1371   23.2251  P     
26   O        39.6317   -2.4734   24.5021  O     
27   O        39.7363   -4.6389   23.4459  O     
28   O        40.4446   -2.4071   22.2406  O     
29   C        41.0332   -3.0705   21.0978  C     
30   C        40.0923   -3.9873   20.2872  C     
31   C        40.7501   -4.7388   19.1236  C     
32   C        39.4711   -5.2557   18.4146  C     
33   C        38.4043   -4.1697   18.7419  C     
34   O        39.0320   -3.2585   19.6601  O     
35   N        37.9174   -3.5404   17.5443  N     
36   C        38.3321   -2.3663   17.0292  C     
37   N        37.8161   -2.1824   15.8012  N     
38   C        37.0521   -3.2465   15.5383  C     
39   C        37.0992   -4.0989   16.6330  C     
40   N        36.4220   -5.2767   16.6196  N     
41   C        35.6855   -5.6282   15.5290  C     
42   N        35.6498   -4.8125   14.4420  N     
43   C        36.3167   -3.6293   14.4066  C     
44   N        36.2902   -2.8754   13.2921  N     
45   O        39.0578   -6.5253   18.9594  O     
46   O        41.6602   -5.7553   19.6263  O     
47   P        42.6311   -6.4064   18.5805  P     
48   O        41.9442   -7.1474   17.5505  O     
49   O        43.5661   -5.3608   17.9303  O     
50   O        43.5243   -7.4058   19.3389  O     
51   O        36.5749   -3.8228   24.4333  O     
52   H        38.1437    6.5808   23.2375  H     
53   H        36.7511    7.1665   22.3253  H     
54   H        37.6929    5.8146   21.7039  H     
55   H        37.9289    3.8910   23.3662  H     
56   H        33.5724    4.8240   24.6256  H     
57   H        36.4792    1.4470   25.5679  H     
58   H        35.5856    0.4103   23.5746  H     
59   H        36.6813    1.3303   22.5099  H     
60   H        38.1322   -0.4231   22.6633  H     
61   H        38.7352    0.0366   25.5407  H     
62   H        40.6273   -0.4698   24.1230  H     
63   H        40.1540    0.7421   22.9529  H     
64   H        41.4041   -2.2700   20.4512  H     
65   H        41.9159   -3.6377   21.4359  H     
66   H        39.7014   -4.7252   20.9907  H     
67   H        41.2721   -4.0086   18.4762  H     
68   H        39.6613   -5.3747   17.3402  H     
69   H        37.5688   -4.6239   19.2812  H     
70   H        38.9955   -1.7268   17.4682  H     
71   H        35.1673   -6.5101   15.5219  H     
72   H        35.7868   -3.1706   12.5094  H     
73   H        36.7938   -2.0431   13.2509  H     
74   H        39.7084   -7.1769   18.6158  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    2    8 1
     4    3    4 1
     5    4    5 1
     6   10    4 1
     7    5    6 2
     8    5    7 1
     9    7    8 1
    10    8    9 2
    11   10   11 1
    12   10   14 1
    13   11   12 1
    14   12   13 1
    15   12   21 1
    16   13   14 1
    17   13   15 1
    18   15   16 1
    19   16   17 1
    20   17   18 2
    21   17   19 1
    22   17   20 1
    23   21   22 1
    24   22   23 2
    25   22   24 1
    26   22   51 1
    27   24   25 1
    28   25   26 2
    29   25   27 1
    30   25   28 1
    31   28   29 1
    32   30   29 1
    33   30   31 1
    34   30   34 1
    35   31   32 1
    36   31   46 1
    37   32   33 1
    38   32   45 1
    39   33   34 1
    40   33   35 1
    41   35   36 1
    42   35   39 1
    43   36   37 2
    44   37   38 1
    45   38   39 2
    46   38   43 1
    47   39   40 1
    48   40   41 2
    49   41   42 1
    50   42   43 2
    51   43   44 1
    52   46   47 1
    53   47   48 2
    54   47   49 1
    55   47   50 1
    56    1   52 1
    57    1   53 1
    58    1   54 1
    59    3   55 1
    60    7   56 1
    61   10   57 1
    62   11   58 1
    63   11   59 1
    64   12   60 1
    65   13   61 1
    66   15   62 1
    67   15   63 1
    68   29   64 1
    69   29   65 1
    70   30   66 1
    71   31   67 1
    72   32   68 1
    73   33   69 1
    74   36   70 1
    75   41   71 1
    76   44   72 1
    77   44   73 1
    78   45   74 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9644
  Crash		| -2.1326
  Polar		| 9.2080
  FragIndex	| 1
  FragRMSD	| 1.477

@<TRIPOS>MOLECULE
BindingDB_50292722
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.7695    2.1797   23.8618  O     
2    C        40.5736    0.8327   24.2821  C     
3    C        39.1076    0.5700   24.7070  C     
4    C        38.2691   -0.2862   23.7123  C     
5    O        38.1192   -1.6318   24.2329  O     
6    C        36.9406    0.4985   23.6254  C     
7    O        35.7689   -0.2843   23.8328  O     
8    C        37.0362    1.5763   24.7252  C     
9    O        38.4390    1.8266   24.8821  O     
10   N        36.2787    2.7655   24.3619  N     
11   C        35.0862    3.0626   24.9270  C     
12   O        34.5934    2.4181   25.8411  O     
13   N        34.3838    4.1060   24.4896  N     
14   C        34.8234    4.8830   23.5048  C     
15   C        36.0127    4.6166   22.9036  C     
16   C        36.7216    3.5567   23.3351  C     
17   P        37.4646   -2.7160   23.3245  P     
18   O        38.4232   -3.1387   22.1967  O     
19   O        36.1837   -2.3196   22.7918  O     
20   O        37.2194   -3.9555   24.2102  O     
21   O        34.1442    5.8370   23.1636  O     
22   H        40.5813    2.7261   24.6537  H     
23   H        40.8383    0.1709   23.4520  H     
24   H        41.2443    0.6189   25.1243  H     
25   H        39.1393    0.0766   25.6811  H     
26   H        38.7584   -0.2883   22.7300  H     
27   H        36.8716    0.9673   22.6400  H     
28   H        35.3239   -0.2842   22.9569  H     
29   H        36.6961    1.1527   25.6802  H     
30   H        33.5260    4.3060   24.8915  H     
31   H        36.3455    5.1707   22.1488  H     
32   H        37.5713    3.3429   22.8630  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    5   17 1
     8    6    7 1
     9    6    8 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   16 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 1
    18   14   21 2
    19   15   16 2
    20   17   18 1
    21   17   19 2
    22   17   20 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    6   27 1
    29    7   28 1
    30    8   29 1
    31   13   30 1
    32   15   31 1
    33   16   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.8707
  Crash		| -2.2215
  Polar		| 6.4472
  FragIndex	| 1
  FragRMSD	| 0.954

@<TRIPOS>MOLECULE
BindingDB_50292723
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.5096    3.0293   23.9471  O     
2    C        40.6323    1.8622   24.7551  C     
3    C        39.3208    1.0412   24.8334  C     
4    C        38.8823    0.3813   23.5121  C     
5    O        39.6465   -0.7940   23.2554  O     
6    C        37.3741    0.1509   23.7417  C     
7    O        37.1434   -1.1210   24.4102  O     
8    C        37.0204    1.3022   24.7335  C     
9    O        38.2410    1.9047   25.1868  O     
10   N        36.1927    2.3842   24.2214  N     
11   C        35.0576    2.7942   24.8452  C     
12   O        34.5640    2.2370   25.8292  O     
13   N        34.4409    3.9092   24.4543  N     
14   C        34.8880    4.6309   23.4214  C     
15   O        34.3170    5.6734   23.1397  O     
16   C        36.0113    4.2407   22.7477  C     
17   C        36.6383    3.1206   23.1598  C     
18   P        36.8494   -2.3776   23.5382  P     
19   O        37.9226   -2.6257   22.4551  O     
20   O        36.8291   -3.5990   24.4809  O     
21   O        35.5442   -2.2954   22.9292  O     
22   H        39.8786    3.6106   24.4296  H     
23   H        41.4223    1.2370   24.3397  H     
24   H        40.9240    2.1705   25.7578  H     
25   H        39.4153    0.2680   25.6021  H     
26   H        39.0272    1.0757   22.6762  H     
27   H        39.3404   -1.1118   22.3850  H     
28   H        36.8059    0.2618   22.8114  H     
29   H        36.5697    0.8604   25.6286  H     
30   H        33.6533    4.2317   24.9367  H     
31   H        36.3733    4.7696   21.9868  H     
32   H        37.4498    2.8585   22.6572  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    9 1
     5    4    5 1
     6    4    6 1
     7    6    7 1
     8    6    8 1
     9    7   18 1
    10    8    9 1
    11    8   10 1
    12   10   11 1
    13   10   17 1
    14   11   12 2
    15   11   13 1
    16   13   14 1
    17   14   15 2
    18   14   16 1
    19   16   17 2
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29    6   28 1
    30    8   29 1
    31   13   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.8943
  Crash		| -1.4463
  Polar		| 6.3303
  FragIndex	| 1
  FragRMSD	| 0.281

@<TRIPOS>MOLECULE
BindingDB_50292724
 32 33 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.9120    4.6167   22.8456  C     
2    C        36.6527    3.5699   23.2490  C     
3    N        36.2327    2.7308   24.2465  N     
4    C        35.0547    3.0111   24.8558  C     
5    N        34.3272    4.0578   24.4582  N     
6    C        34.7316    4.8562   23.4762  C     
7    O        34.0299    5.8119   23.1729  O     
8    O        34.5767    2.3505   25.7651  O     
9    C        37.0202    1.5587   24.5857  C     
10   O        38.3941    1.8400   24.8730  O     
11   C        39.0881    0.5773   24.8461  C     
12   C        38.3615   -0.3227   23.8002  C     
13   C        37.0798    0.4819   23.4813  C     
14   O        37.1987    0.9754   22.1511  O     
15   O        38.0580   -1.6230   24.3618  O     
16   C        40.6209    0.7945   24.6455  C     
17   O        40.9308    2.0996   24.1607  O     
18   P        37.3964   -2.7104   23.4502  P     
19   O        35.9872   -2.3463   22.9334  O     
20   O        38.2928   -3.1082   22.2599  O     
21   O        37.2171   -3.8850   24.2643  O     
22   H        36.2180    5.1992   22.0968  H     
23   H        37.5181    3.4051   22.7897  H     
24   H        33.4775    4.2441   24.8836  H     
25   H        36.6085    1.0786   25.4842  H     
26   H        38.9557    0.1331   25.8341  H     
27   H        38.9976   -0.4287   22.9150  H     
28   H        36.1716   -0.1199   23.5381  H     
29   H        36.3005    1.2422   21.8844  H     
30   H        41.1432    0.6653   25.5998  H     
31   H        41.0303    0.0621   23.9446  H     
32   H        40.6152    2.7065   24.8604  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 1
     5    9    3 1
     6    4    5 1
     7    4    8 2
     8    5    6 1
     9    6    7 2
    10    9   10 1
    11    9   13 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   12   15 1
    17   13   14 1
    18   15   18 1
    19   16   17 1
    20   18   19 1
    21   18   20 1
    22   18   21 2
    23    1   22 1
    24    2   23 1
    25    5   24 1
    26    9   25 1
    27   11   26 1
    28   12   27 1
    29   13   28 1
    30   14   29 1
    31   16   30 1
    32   16   31 1
    33   17   32 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9921
  Crash		| -2.2996
  Polar		| 6.6085
  FragIndex	| 1
  FragRMSD	| 1.173

@<TRIPOS>MOLECULE
BindingDB_50298711
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        40.5887    2.9114   23.7197  O     
2    C        40.7940    1.8014   24.5804  C     
3    C        39.5033    0.9695   24.7673  C     
4    C        38.9670    0.3154   23.4803  C     
5    O        39.7023   -0.8692   23.1630  O     
6    C        37.4706    0.0893   23.8104  C     
7    C        37.1932    1.1855   24.8851  C     
8    O        38.4441    1.8084   25.2296  O     
9    N        36.2719    2.2458   24.4843  N     
10   C        35.1267    2.4986   25.1556  C     
11   O        34.6950    1.7956   26.0589  O     
12   N        34.4046    3.5779   24.8710  N     
13   C        34.7614    4.4391   23.8858  C     
14   N        34.0324    5.5512   23.6849  N     
15   C        35.8898    4.1654   23.1318  C     
16   C        36.6180    3.0784   23.4507  C     
17   P        36.8903   -2.4216   23.4567  P     
18   O        35.5762   -2.3144   22.8720  O     
19   O        37.2246   -1.2168   24.3921  O     
20   O        37.9279   -2.6794   22.3453  O     
21   O        36.8657   -3.6857   24.3441  O     
22   H        39.9370    3.4802   24.1769  H     
23   H        41.5822    1.1798   24.1591  H     
24   H        41.1306    2.1761   25.5462  H     
25   H        39.6821    0.1948   25.5199  H     
26   H        39.0476    1.0063   22.6306  H     
27   H        40.6050   -0.5538   22.9429  H     
28   H        36.8462    0.2656   22.9259  H     
29   H        36.8607    0.6966   25.8084  H     
30   H        34.3032    6.1952   23.0124  H     
31   H        33.2589    5.7330   24.2446  H     
32   H        36.1729    4.7657   22.3945  H     
33   H        37.4442    2.9090   22.9246  H     
@<TRIPOS>BOND
     1    1    2 1
     2    3    2 1
     3    3    4 1
     4    3    8 1
     5    4    5 1
     6    4    6 1
     7    6    7 1
     8    6   19 1
     9    7    8 1
    10    7    9 1
    11    9   10 1
    12    9   16 1
    13   10   11 2
    14   10   12 1
    15   12   13 2
    16   13   14 1
    17   13   15 1
    18   15   16 2
    19   17   18 2
    20   17   19 1
    21   17   20 1
    22   17   21 1
    23    1   22 1
    24    2   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29    6   28 1
    30    7   29 1
    31   14   30 1
    32   14   31 1
    33   15   32 1
    34   16   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7224
  Crash		| -0.4848
  Polar		| 6.9529
  FragIndex	| 1
  FragRMSD	| 0.088

@<TRIPOS>MOLECULE
BindingDB_50310540
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        40.6876    1.7043   24.1360  C     
2    C        39.4498    0.9807   24.7482  C     
3    C        38.8457   -0.1604   23.8841  C     
4    C        37.4478    0.3624   23.5150  C     
5    C        37.1595    1.3598   24.6551  C     
6    O        38.4233    1.9594   24.9564  O     
7    N        36.2065    2.4095   24.3386  N     
8    C        35.0918    2.6053   25.0754  C     
9    O        34.7344    1.8739   25.9897  O     
10   N        34.3244    3.6683   24.8630  N     
11   C        34.6075    4.5609   23.8838  C     
12   C        35.7193    4.3664   23.0818  C     
13   C        36.4937    3.2955   23.3321  C     
14   P        42.4654    1.6235   26.0117  P     
15   O        41.4473    2.0758   26.9430  O     
16   O        41.9418    1.1509   24.6063  O     
17   O        38.7474   -1.3692   24.6426  O     
18   O        36.4510   -0.6643   23.4176  O     
19   N        33.8361    5.6522   23.7449  N     
20   O        43.4704    2.7785   25.8082  O     
21   O        43.2547    0.4623   26.6670  O     
22   H        40.6688    1.5860   23.0559  H     
23   H        40.6364    2.7908   24.3169  H     
24   H        39.7193    0.6070   25.7429  H     
25   H        39.4292   -0.3711   22.9883  H     
26   H        37.5052    0.8745   22.5474  H     
27   H        36.8617    0.7772   25.5381  H     
28   H        35.9521    5.0046   22.3555  H     
29   H        37.3212    3.1858   22.7894  H     
30   H        39.5360   -1.9072   24.3816  H     
31   H        35.7599   -0.2808   22.8239  H     
32   H        34.0492    6.3226   23.0695  H     
33   H        33.0754    5.7851   24.3365  H     
@<TRIPOS>BOND
     1    2    1 1
     2    1   16 1
     3    2    3 1
     4    2    6 1
     5    3    4 1
     6    3   17 1
     7    4    5 1
     8    4   18 1
     9    5    6 1
    10    5    7 1
    11    7    8 1
    12    7   13 1
    13    8    9 2
    14    8   10 1
    15   10   11 2
    16   11   12 1
    17   11   19 1
    18   12   13 2
    19   14   15 2
    20   14   16 1
    21   14   20 1
    22   14   21 1
    23    1   22 1
    24    1   23 1
    25    2   24 1
    26    3   25 1
    27    4   26 1
    28    5   27 1
    29   12   28 1
    30   13   29 1
    31   17   30 1
    32   18   31 1
    33   19   32 1
    34   19   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.9473
  Crash		| -0.9261
  Polar		| 6.8972
  FragIndex	| 1
  FragRMSD	| 0.857

@<TRIPOS>MOLECULE
BindingDB_50331792
 29 30 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        38.6617   -1.4362   24.6419  O     
2    C        38.8127   -0.2736   23.8360  C     
3    C        37.4492    0.3752   23.5965  C     
4    C        39.5819    0.8355   24.6059  C     
5    C        37.2884    1.2905   24.8297  C     
6    O        38.6138    1.7362   25.1771  O     
7    C        40.4934    1.6777   23.7819  C     
8    O        40.8727    1.3601   22.5197  O     
9    N        36.3880    2.4109   24.5879  N     
10   C        35.1555    2.4798   25.1308  C     
11   N        34.3366    3.4665   24.7896  N     
12   C        34.6964    4.4210   23.9387  C     
13   C        35.9585    4.4266   23.3908  C     
14   C        36.7840    3.4141   23.7445  C     
15   O        34.7054    1.6541   25.9116  O     
16   O        33.8604    5.2800   23.6871  O     
17   C        36.4238    5.4581   22.4719  C     
18   O        40.9436    2.8521   24.2799  O     
19   H        39.4843   -1.9588   24.4967  H     
20   H        39.2805   -0.5788   22.8956  H     
21   H        37.4769    0.9520   22.6669  H     
22   H        36.6496   -0.3618   23.5227  H     
23   H        40.1817    0.3987   25.4085  H     
24   H        36.9566    0.6634   25.6632  H     
25   H        33.4404    3.4835   25.1573  H     
26   H        37.7016    3.4023   23.3657  H     
27   H        36.8057    4.9953   21.5563  H     
28   H        37.2367    6.0286   22.9350  H     
29   H        35.6415    6.1614   22.1826  H     
@<TRIPOS>BOND
     1    2    1 1
     2    2    3 1
     3    2    4 1
     4    3    5 1
     5    4    6 1
     6    4    7 1
     7    5    6 1
     8    5    9 1
     9    7    8 1
    10    7   18 2
    11    9   10 1
    12    9   14 1
    13   10   11 1
    14   10   15 2
    15   11   12 1
    16   12   13 1
    17   12   16 2
    18   13   14 2
    19   13   17 1
    20    1   19 1
    21    2   20 1
    22    3   21 1
    23    3   22 1
    24    4   23 1
    25    5   24 1
    26   11   25 1
    27   14   26 1
    28   17   27 1
    29   17   28 1
    30   17   29 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.5963
  Crash		| -1.7247
  Polar		| 2.0938
  FragIndex	| 1
  FragRMSD	| 0.676

@<TRIPOS>MOLECULE
BindingDB_50342006
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.6456    0.1380   23.4983  C     
2    C        37.1625    0.1883   23.9030  C     
3    C        37.0834    1.4270   24.8442  C     
4    O        38.4244    1.9199   25.0160  O     
5    C        39.3297    0.8699   24.6687  C     
6    N        36.2360    2.5008   24.3496  N     
7    O        36.7801   -1.0006   24.5960  O     
8    O        39.1477   -1.1837   23.3026  O     
9    C        40.7176    1.4683   24.3268  C     
10   N        41.7914    0.4167   24.2422  N     
11   C        42.8669    0.7075   23.2430  C     
12   C        43.8590    1.7984   23.7311  C     
13   C        44.4933    1.4124   25.1021  C     
14   C        43.3844    1.0631   26.1360  C     
15   C        42.3724    0.0254   25.5710  C     
16   C        45.4018    2.4499   25.6426  C     
17   O        46.0532    2.2219   26.8057  O     
18   O        45.6543    3.6128   25.0004  O     
19   C        36.6514    3.2383   23.2676  C     
20   C        35.9489    4.2989   22.8247  C     
21   C        34.7884    4.6150   23.4617  C     
22   N        34.3598    3.8758   24.4784  N     
23   C        35.0602    2.8381   24.9338  C     
24   O        34.5758    2.2476   25.8905  O     
25   O        34.1249    5.5838   23.1228  O     
26   H        38.7794    0.6965   22.5648  H     
27   H        36.5265    0.2926   23.0172  H     
28   H        36.7654    1.0933   25.8398  H     
29   H        39.4164    0.1940   25.5215  H     
30   H        35.8188   -1.1052   24.4223  H     
31   H        38.6700   -1.5262   22.5146  H     
32   H        40.6171    2.0139   23.3848  H     
33   H        40.9677    2.2217   25.0795  H     
34   H        41.3243   -0.4200   23.8904  H     
35   H        43.4207   -0.2133   23.0479  H     
36   H        42.4301    1.0156   22.2905  H     
37   H        44.6444    1.9204   22.9792  H     
38   H        43.3220    2.7468   23.8198  H     
39   H        45.1005    0.5153   24.9391  H     
40   H        43.8394    0.6473   27.0390  H     
41   H        42.8514    1.9715   26.4276  H     
42   H        41.5893   -0.1370   26.3136  H     
43   H        42.8885   -0.9341   25.4538  H     
44   H        37.4954    3.0114   22.7965  H     
45   H        36.2702    4.8370   22.0493  H     
46   H        33.5113    4.1064   24.8935  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1    8 1
     4    2    3 1
     5    2    7 1
     6    3    4 1
     7    3    6 1
     8    4    5 1
     9    5    9 1
    10    6   19 1
    11    6   23 1
    12    9   10 1
    13   10   11 1
    14   10   15 1
    15   11   12 1
    16   12   13 1
    17   13   14 1
    18   13   16 1
    19   14   15 1
    20   16   17 1
    21   16   18 2
    22   19   20 2
    23   20   21 1
    24   21   22 1
    25   21   25 2
    26   22   23 1
    27   23   24 2
    28    1   26 1
    29    2   27 1
    30    3   28 1
    31    5   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35    9   33 1
    36   10   34 1
    37   11   35 1
    38   11   36 1
    39   12   37 1
    40   12   38 1
    41   13   39 1
    42   14   40 1
    43   14   41 1
    44   15   42 1
    45   15   43 1
    46   19   44 1
    47   20   45 1
    48   22   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7840
  Crash		| -1.8612
  Polar		| 4.1579
  FragIndex	| 1
  FragRMSD	| 0.414