@<TRIPOS>MOLECULE
BindingDB_31995
 39 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    P        19.2300   31.1176   14.6799  P     
2    P        18.0565   29.0265   15.8554  P     
3    O        20.3814   34.1549   16.9014  O     
4    O        18.6661   37.1235   17.8628  O     
5    O        17.2662   34.9070   18.4598  O     
6    O        18.7479   32.3653   15.4916  O     
7    O        18.2265   29.9213   14.5902  O     
8    O        19.2902   31.6611   13.2341  O     
9    O        20.5957   30.7732   15.0122  O     
10   O        18.5009   29.6576   17.2144  O     
11   O        16.5319   28.7950   15.9421  O     
12   O        18.6569   27.7219   15.6824  O     
13   N        21.2730   36.2079   16.1393  N     
14   N        22.1658   36.8788   14.2127  N     
15   N        22.8698   37.3665   17.6099  N     
16   N        24.5245   38.5899   16.4567  N     
17   N        24.6129   38.6588   14.1186  N     
18   C        18.9255   36.0324   16.9772  C     
19   C        18.1053   34.7646   17.3064  C     
20   C        20.3996   35.5747   17.0888  C     
21   C        19.1798   33.6756   17.5175  C     
22   C        18.8409   32.2739   16.9284  C     
23   C        22.3326   36.9818   16.4210  C     
24   C        21.1885   36.1562   14.7870  C     
25   C        22.8880   37.4011   15.2176  C     
26   C        24.0201   38.2298   15.2426  C     
27   C        23.9658   38.1728   17.6229  C     
28   H        17.9864   37.6665   17.4097  H     
29   H        17.8741   35.1158   19.2009  H     
30   H        24.2572   38.4023   13.2513  H     
31   H        25.4017   39.2218   14.1679  H     
32   H        18.6958   36.3542   15.9554  H     
33   H        17.4641   34.5149   16.4566  H     
34   H        20.7505   35.7609   18.1093  H     
35   H        19.3751   33.5534   18.5869  H     
36   H        17.8833   31.9358   17.3139  H     
37   H        19.6136   31.5824   17.2708  H     
38   H        20.4813   35.6424   14.2590  H     
39   H        24.3670   38.4623   18.5167  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1    7 1
     3    1    8 1
     4    1    9 2
     5    2    7 1
     6    2   10 1
     7    2   11 1
     8    2   12 2
     9    3   20 1
    10    3   21 1
    11   18    4 1
    12   19    5 1
    13    6   22 1
    14   20   13 1
    15   13   23 1
    16   13   24 1
    17   14   24 2
    18   14   25 1
    19   15   23 2
    20   15   27 1
    21   16   26 1
    22   16   27 2
    23   17   26 1
    24   18   19 1
    25   18   20 1
    26   19   21 1
    27   21   22 1
    28   23   25 1
    29   25   26 2
    30    4   28 1
    31    5   29 1
    32   17   30 1
    33   17   31 1
    34   18   32 1
    35   19   33 1
    36   20   34 1
    37   21   35 1
    38   22   36 1
    39   22   37 1
    40   24   38 1
    41   27   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 15.1166
  Crash		| -1.2944
  Polar		| 11.2580
  FragIndex	| 1
  FragRMSD	| 0.823

@<TRIPOS>MOLECULE
BindingDB_32378
 61 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2180   38.3288   15.6754  C     
2    C        23.8079   38.3865   18.0253  C     
3    N        24.5444   38.7331   16.9323  N     
4    N        22.7080   37.5942   17.8774  N     
5    N        24.9654   38.7125   14.6266  N     
6    C        23.0802   37.5205   15.5212  C     
7    C        22.3365   37.1727   16.6441  C     
8    C        21.4431   36.2763   14.8950  C     
9    N        22.5263   36.9535   14.4543  N     
10   N        21.3251   36.3852   16.2446  N     
11   C        20.4063   35.6758   17.0983  C     
12   C        19.1652   33.7226   17.1400  C     
13   C        18.8003   32.5013   16.2477  C     
14   C        18.9475   36.1701   16.9912  C     
15   C        18.1129   34.8737   17.1059  C     
16   O        18.6549   37.1444   17.9930  O     
17   O        17.2322   34.8205   18.2442  O     
18   O        20.3967   34.3024   16.7085  O     
19   N        20.6548   35.5062   14.1027  N     
20   C        21.0526   34.9930   12.8330  C     
21   C        21.2707   35.9981   11.7545  C     
22   C        20.3413   36.1343   10.6867  C     
23   C        22.4290   36.8100   11.7359  C     
24   C        22.6229   37.7746   10.7284  C     
25   C        20.5262   37.1033    9.6706  C     
26   C        21.6776   37.9250    9.6905  C     
27   Cl       19.3420   37.2225    8.4561  Cl    
28   Cl       21.9649   39.1174    8.5159  Cl    
29   O        20.0186   31.9048   15.7035  O     
30   C        19.8225   30.8797   14.7110  C     
31   C        19.1902   29.6177   15.1857  C     
32   C        18.2056   27.4328   14.6725  C     
33   C        18.7925   28.6394   14.2470  C     
34   C        19.0133   29.3372   16.5612  C     
35   C        18.3867   28.1550   16.9857  C     
36   C        17.9780   27.1935   16.0432  C     
37   C        17.4358   26.0807   16.4445  C     
38   N        16.9518   25.1025   16.8042  N     
39   H        24.0711   38.7262   18.9527  H     
40   H        24.7140   38.4429   13.7305  H     
41   H        25.7549   39.2673   14.7511  H     
42   H        20.7279   35.7276   18.1490  H     
43   H        19.3130   33.3758   18.1700  H     
44   H        18.2572   31.7670   16.8818  H     
45   H        18.1139   32.7982   15.4277  H     
46   H        18.7706   36.6259   16.0141  H     
47   H        17.4821   34.8014   16.2024  H     
48   H        18.0426   37.7666   17.5551  H     
49   H        17.8169   34.9548   19.0304  H     
50   H        19.8787   35.0891   14.4983  H     
51   H        21.9620   34.3919   12.9636  H     
52   H        20.2589   34.2961   12.5259  H     
53   H        19.5017   35.5337   10.6686  H     
54   H        23.1473   36.7129   12.4625  H     
55   H        23.4642   38.3641   10.7546  H     
56   H        19.2506   31.2849   13.8657  H     
57   H        20.8164   30.6228   14.3325  H     
58   H        17.9448   26.7398   13.9666  H     
59   H        18.9345   28.7970   13.2479  H     
60   H        19.3407   30.0031   17.2655  H     
61   H        18.2652   27.9979   17.9943  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    5 1
     3    1    6 1
     4    2    3 1
     5    2    4 2
     6    4    7 1
     7    6    7 2
     8    6    9 1
     9    7   10 1
    10    8    9 2
    11    8   10 1
    12    8   19 1
    13   11   10 1
    14   11   14 1
    15   11   18 1
    16   12   13 1
    17   12   15 1
    18   12   18 1
    19   13   29 1
    20   14   15 1
    21   14   16 1
    22   15   17 1
    23   19   20 1
    24   20   21 1
    25   21   22 2
    26   21   23 1
    27   22   25 1
    28   23   24 2
    29   24   26 1
    30   25   26 2
    31   25   27 1
    32   26   28 1
    33   29   30 1
    34   30   31 1
    35   31   33 2
    36   31   34 1
    37   32   33 1
    38   32   36 2
    39   34   35 2
    40   35   36 1
    41   36   37 1
    42   37   38 3
    43    2   39 1
    44    5   40 1
    45    5   41 1
    46   11   42 1
    47   12   43 1
    48   13   44 1
    49   13   45 1
    50   14   46 1
    51   15   47 1
    52   16   48 1
    53   17   49 1
    54   19   50 1
    55   20   51 1
    56   20   52 1
    57   22   53 1
    58   23   54 1
    59   24   55 1
    60   30   56 1
    61   30   57 1
    62   32   58 1
    63   33   59 1
    64   34   60 1
    65   35   61 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9625
  Crash		| -5.7942
  Polar		| 5.9105
  FragIndex	| 1
  FragRMSD	| 0.511

@<TRIPOS>MOLECULE
BindingDB_50013703
 39 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    N        21.2610   36.6337   15.4068  N     
2    C        20.0704   36.0035   15.9308  C     
3    C        22.2391   37.3257   16.0212  C     
4    C        23.1412   37.7258   15.0262  C     
5    N        22.7232   37.2598   13.8406  N     
6    C        19.7407   36.1224   17.4382  C     
7    C        21.5806   36.5939   14.0882  C     
8    O        20.1258   34.5888   15.6437  O     
9    P        19.5324   30.7731   14.6668  P     
10   P        18.0114   29.0050   15.9279  P     
11   O        18.2034   29.9634   14.7219  O     
12   C        19.7342   33.8494   16.8115  C     
13   C        18.9293   34.8392   17.6768  C     
14   C        24.2796   38.4747   15.3798  C     
15   N        22.4592   37.6579   17.3172  N     
16   N        24.4487   38.7843   16.6953  N     
17   C        18.9680   32.5794   16.3995  C     
18   C        23.5595   38.3898   17.6507  C     
19   O        19.9228   31.6124   15.9210  O     
20   O        20.6603   29.9856   14.2396  O     
21   O        18.7017   27.7446   15.8139  O     
22   O        19.0350   37.3095   17.8078  O     
23   O        19.3276   31.7960   13.5306  O     
24   O        18.2819   29.6440   17.2986  O     
25   O        16.5106   28.6813   15.9450  O     
26   N        25.1545   38.8885   14.4509  N     
27   O        18.8641   34.4833   19.0575  O     
28   H        19.2115   36.4030   15.3677  H     
29   H        20.6611   36.0812   18.0232  H     
30   H        21.0360   36.1275   13.3528  H     
31   H        20.6382   33.5604   17.3588  H     
32   H        17.9044   34.9607   17.2937  H     
33   H        18.4749   32.1620   17.2743  H     
34   H        18.2026   32.8620   15.6697  H     
35   H        23.7328   38.6490   18.6147  H     
36   H        18.5197   37.6259   17.0261  H     
37   H        25.9380   39.3932   14.7123  H     
38   H        24.9952   38.6802   13.5137  H     
39   H        19.7868   34.5240   19.3846  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    2    8 1
     6    3    4 2
     7    3   15 1
     8    4    5 1
     9    4   14 1
    10    5    7 2
    11    6   13 1
    12    6   22 1
    13    8   12 1
    14    9   11 1
    15    9   19 1
    16    9   20 2
    17    9   23 1
    18   10   11 1
    19   10   21 2
    20   10   24 1
    21   10   25 1
    22   12   13 1
    23   12   17 1
    24   13   27 1
    25   14   16 2
    26   14   26 1
    27   15   18 2
    28   16   18 1
    29   17   19 1
    30    2   28 1
    31    6   29 1
    32    7   30 1
    33   12   31 1
    34   13   32 1
    35   17   33 1
    36   17   34 1
    37   18   35 1
    38   22   36 1
    39   26   37 1
    40   26   38 1
    41   27   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 13.6455
  Crash		| -1.2979
  Polar		| 11.0469
  FragIndex	| 1
  FragRMSD	| 0.921

@<TRIPOS>MOLECULE
BindingDB_50192459
 43 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0603   38.2820   17.5719  C     
2    N        24.5861   38.6895   16.3766  N     
3    C        24.0510   38.3053   15.1863  C     
4    N        22.9759   37.4638   17.6010  N     
5    C        22.4068   37.0587   16.4365  C     
6    C        22.9208   37.4662   15.2057  C     
7    N        22.1828   36.9228   14.2267  N     
8    C        21.2279   36.1984   14.8410  C     
9    N        21.3536   36.2610   16.1869  N     
10   N        24.6063   38.7085   14.0354  N     
11   C        20.5301   35.5980   17.1560  C     
12   O        20.5309   34.1848   16.9217  O     
13   C        19.3423   33.6318   17.5153  C     
14   C        18.3694   34.8074   17.7977  C     
15   C        19.0470   36.0035   17.1090  C     
16   O        18.8462   37.2561   17.7657  O     
17   O        18.2373   35.0231   19.2042  O     
18   C        18.7822   32.5501   16.5488  C     
19   O        19.8752   31.7565   16.0484  O     
20   P        19.4997   30.7251   14.9223  P     
21   O        18.0643   30.1450   15.0166  O     
22   O        19.5172   31.5357   13.6045  O     
23   O        20.5640   29.7635   14.7430  O     
24   P        17.9034   28.8760   15.9140  P     
25   O        17.9845   29.1667   17.4448  O     
26   O        16.4324   28.4854   15.6439  O     
27   O        18.7420   27.7873   15.4515  O     
28   P        17.9559   27.8818   18.3386  P     
29   O        16.7290   26.9651   18.0860  O     
30   O        19.1270   27.0827   18.0449  O     
31   O        17.9554   28.2931   19.8324  O     
32   H        24.4900   38.5896   18.4453  H     
33   H        20.5230   35.6582   14.3364  H     
34   H        24.2311   38.4275   13.1868  H     
35   H        25.3943   39.2747   14.0539  H     
36   H        20.9232   35.7681   18.1650  H     
37   H        19.6380   33.1467   18.4547  H     
38   H        17.3731   34.6410   17.3817  H     
39   H        18.7054   36.0802   16.0759  H     
40   H        18.1381   37.7184   17.2654  H     
41   H        17.5124   35.6811   19.3028  H     
42   H        18.0587   31.9293   17.0980  H     
43   H        18.2466   33.0869   15.7460  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    3   10 1
     6    4    5 2
     7    5    6 1
     8    5    9 1
     9    6    7 1
    10    7    8 2
    11    8    9 1
    12   11    9 1
    13   11   12 1
    14   11   15 1
    15   12   13 1
    16   13   14 1
    17   13   18 1
    18   14   15 1
    19   14   17 1
    20   15   16 1
    21   18   19 1
    22   19   20 1
    23   20   21 1
    24   20   22 1
    25   20   23 2
    26   21   24 1
    27   24   25 1
    28   24   26 1
    29   24   27 2
    30   25   28 1
    31   28   29 1
    32   28   30 2
    33   28   31 1
    34    1   32 1
    35    8   33 1
    36   10   34 1
    37   10   35 1
    38   11   36 1
    39   13   37 1
    40   14   38 1
    41   15   39 1
    42   16   40 1
    43   17   41 1
    44   18   42 1
    45   18   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 17.0126
  Crash		| -1.4874
  Polar		| 14.7709
  FragIndex	| 1
  FragRMSD	| 0.709