@<TRIPOS>MOLECULE
BindingDB_13990
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.1919   30.0519   20.8802  C     
2    C        34.8258   29.0104   21.9914  C     
3    C        34.5712   29.8392   20.9066  C     
4    O        32.6991   29.3491   21.9359  O     
5    N        33.6536   28.7407   22.5853  N     
6    C        36.0707   28.5308   22.4121  C     
7    O        36.1564   27.5939   23.3829  O     
8    O        37.2069   28.9985   21.8514  O     
9    C        32.3670   30.8205   20.0103  C     
10   C        32.8634   31.7646   19.0764  C     
11   C        31.9745   32.5437   18.3258  C     
12   C        30.5830   32.4248   18.5060  C     
13   C        30.0307   31.4907   19.4242  C     
14   C        30.9550   30.6827   20.1352  C     
15   F        34.1420   31.9833   18.9020  F     
16   C        28.6333   31.4891   19.6605  C     
17   C        27.9482   30.7351   20.5505  C     
18   C        26.5634   30.9961   20.9520  C     
19   O        26.0279   29.8549   21.6601  O     
20   C        24.7173   29.7767   22.1013  C     
21   C        24.1066   28.4868   22.1652  C     
22   C        23.9417   30.9316   22.4329  C     
23   C        22.6049   30.8126   22.8186  C     
24   C        21.9942   29.5429   22.8795  C     
25   C        22.7349   28.3871   22.5448  C     
26   C        24.8363   27.3166   21.8344  C     
27   O        24.7809   26.2199   22.6352  O     
28   O        25.5872   27.2812   20.6990  O     
29   C        26.3419   26.1783   20.1970  C     
30   O        22.0645   27.1911   22.5150  O     
31   H        35.2717   30.2028   20.2545  H     
32   H        32.3253   33.2326   17.6646  H     
33   H        29.9690   33.0540   17.9783  H     
34   H        30.5993   29.9918   20.7871  H     
35   H        28.1194   32.1676   19.1559  H     
36   H        28.4069   30.0110   21.0292  H     
37   H        26.5793   31.8794   21.6123  H     
38   H        25.9149   31.2111   20.0850  H     
39   H        24.3509   31.8646   22.3772  H     
40   H        22.0516   31.6421   23.0552  H     
41   H        20.9956   29.4735   23.1454  H     
42   H        27.0712   25.8435   20.9381  H     
43   H        26.8711   26.4988   19.2978  H     
44   H        25.6718   25.3545   19.9375  H     
45   H        21.5700   27.1333   23.3582  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   10   15 1
    14   11   12 2
    15   12   13 1
    16   13   14 2
    17   13   16 1
    18   16   17 2
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   20   21 1
    23   20   22 2
    24   21   25 2
    25   21   26 1
    26   22   23 1
    27   23   24 2
    28   24   25 1
    29   25   30 1
    30   26   27 2
    31   26   28 1
    32   28   29 1
    33    3   31 1
    34   11   32 1
    35   12   33 1
    36   14   34 1
    37   16   35 1
    38   17   36 1
    39   18   37 1
    40   18   38 1
    41   22   39 1
    42   23   40 1
    43   24   41 1
    44   29   42 1
    45   29   43 1
    46   29   44 1
    47   30   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 13.4574
  Crash		| -1.2225
  Polar		| 8.4916
  FragIndex	| 1
  FragRMSD	| 0.751

@<TRIPOS>MOLECULE
BindingDB_13991
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.6418   30.2799   20.3297  C     
2    C        35.1007   29.1305   21.5702  C     
3    C        33.7427   29.3419   21.3540  C     
4    O        34.9232   30.5730   19.9658  O     
5    N        35.7672   29.9023   20.6903  N     
6    C        35.7338   28.3244   22.5213  C     
7    O        37.0761   28.3719   22.6564  O     
8    O        35.0302   27.4989   23.3349  O     
9    C        32.5105   30.9000   19.7561  C     
10   C        32.6881   32.0393   18.9399  C     
11   C        31.5846   32.6853   18.3526  C     
12   C        30.2863   32.1926   18.5761  C     
13   C        30.0652   31.0654   19.4084  C     
14   C        31.1942   30.4209   19.9711  C     
15   C        27.6301   31.0722   19.6004  C     
16   C        26.4455   30.2601   19.8155  C     
17   O        26.3709   29.8757   21.2082  O     
18   C        25.1189   29.9157   21.7757  C     
19   C        24.4140   28.7286   22.1274  C     
20   C        24.5771   31.1798   22.0920  C     
21   C        23.3123   31.2926   22.6866  C     
22   C        22.5999   30.1360   23.0230  C     
23   C        23.1352   28.8592   22.7473  C     
24   C        24.9556   27.4452   21.8684  C     
25   O        24.7058   26.4115   22.7071  O     
26   O        25.7517   27.2428   20.7897  O     
27   C        26.3650   26.0136   20.3972  C     
28   O        22.3862   27.7569   23.0571  O     
29   N        28.8364   30.5104   19.6461  N     
30   O        27.4923   32.2806   19.4628  O     
31   H        32.9806   28.9226   21.8957  H     
32   H        33.6184   32.4270   18.7518  H     
33   H        31.7201   33.5041   17.7551  H     
34   H        29.5100   32.6517   18.1015  H     
35   H        31.0567   29.5854   20.5414  H     
36   H        25.5619   30.8189   19.4818  H     
37   H        26.5016   29.3634   19.1942  H     
38   H        25.0976   32.0287   21.8647  H     
39   H        22.9273   32.2056   22.8986  H     
40   H        21.6758   30.2208   23.4592  H     
41   H        27.0171   25.6442   21.1912  H     
42   H        26.9627   26.1873   19.5005  H     
43   H        25.6011   25.2644   20.1753  H     
44   H        21.7027   28.0433   23.7035  H     
45   H        28.8438   29.5747   19.9137  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 am
    19   15   30 2
    20   16   17 1
    21   17   18 1
    22   18   19 1
    23   18   20 2
    24   19   23 2
    25   19   24 1
    26   20   21 1
    27   21   22 2
    28   22   23 1
    29   23   28 1
    30   24   25 2
    31   24   26 1
    32   26   27 1
    33    3   31 1
    34   10   32 1
    35   11   33 1
    36   12   34 1
    37   14   35 1
    38   16   36 1
    39   16   37 1
    40   20   38 1
    41   21   39 1
    42   22   40 1
    43   27   41 1
    44   27   42 1
    45   27   43 1
    46   28   44 1
    47   29   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.0824
  Crash		| -1.0573
  Polar		| 8.2582
  FragIndex	| 1
  FragRMSD	| 1.270

@<TRIPOS>MOLECULE
BindingDB_13992
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.2123   29.9578   20.5213  C     
2    C        34.8624   28.9316   21.6210  C     
3    C        34.5422   30.0893   20.9136  C     
4    O        32.7993   28.7575   20.9926  O     
5    N        33.7703   28.1558   21.6344  N     
6    C        36.0865   28.6029   22.2301  C     
7    O        37.0690   29.5246   22.3565  O     
8    O        36.2003   27.4511   22.9355  O     
9    C        32.3871   30.8541   19.7837  C     
10   C        32.9299   31.9140   19.0247  C     
11   C        32.0826   32.7608   18.2813  C     
12   C        30.6869   32.5963   18.3341  C     
13   C        30.1066   31.5700   19.1116  C     
14   C        30.9813   30.6923   19.8105  C     
15   C        27.9763   30.3926   20.0874  C     
16   C        26.6200   30.7888   20.7282  C     
17   O        26.1750   29.7200   21.5898  O     
18   C        24.8563   29.7310   22.0069  C     
19   C        24.1560   28.5021   22.1736  C     
20   C        24.2364   30.9408   22.4072  C     
21   C        22.9238   30.9462   22.8952  C     
22   C        22.2232   29.7431   23.0350  C     
23   C        22.8307   28.5236   22.6835  C     
24   C        24.7849   27.2689   21.8613  C     
25   O        24.6221   26.2102   22.6953  O     
26   O        25.5673   27.1430   20.7514  O     
27   C        26.2481   25.9556   20.3451  C     
28   O        22.0678   27.4083   22.8461  O     
29   C        28.6115   31.5039   19.1962  C     
30   O        27.7657   29.2158   19.3009  O     
31   H        35.1641   30.8802   20.7420  H     
32   H        33.9397   32.0631   18.9583  H     
33   H        32.4803   33.4923   17.6941  H     
34   H        30.0917   33.2435   17.8106  H     
35   H        30.5877   29.9277   20.3567  H     
36   H        28.6690   30.1664   20.9148  H     
37   H        26.7626   31.7036   21.3209  H     
38   H        25.8970   30.9882   19.9316  H     
39   H        24.7403   31.8269   22.3491  H     
40   H        22.4792   31.8299   23.1527  H     
41   H        21.2665   29.7551   23.3903  H     
42   H        26.9223   25.6076   21.1326  H     
43   H        26.8295   26.1700   19.4489  H     
44   H        25.5194   25.1758   20.1163  H     
45   H        22.5070   26.6958   22.3455  H     
46   H        28.2686   32.4750   19.5681  H     
47   H        28.2042   31.3831   18.1853  H     
48   H        28.6637   28.9120   19.0364  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 1
    19   15   30 1
    20   16   17 1
    21   17   18 1
    22   18   19 1
    23   18   20 2
    24   19   23 2
    25   19   24 1
    26   20   21 1
    27   21   22 2
    28   22   23 1
    29   23   28 1
    30   24   25 2
    31   24   26 1
    32   26   27 1
    33    3   31 1
    34   10   32 1
    35   11   33 1
    36   12   34 1
    37   14   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   20   39 1
    42   21   40 1
    43   22   41 1
    44   27   42 1
    45   27   43 1
    46   27   44 1
    47   28   45 1
    48   29   46 1
    49   29   47 1
    50   30   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.9146
  Crash		| -1.8766
  Polar		| 8.2721
  FragIndex	| 1
  FragRMSD	| 0.291

@<TRIPOS>MOLECULE
BindingDB_13993
 46 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.6700   30.1446   20.2577  C     
2    C        35.1674   29.0714   21.5239  C     
3    C        33.8047   29.1960   21.2690  C     
4    O        34.9373   30.5336   19.9431  O     
5    N        35.8047   29.8979   20.6743  N     
6    C        35.7812   28.3137   22.5216  C     
7    O        37.1083   28.4462   22.7406  O     
8    O        35.0754   27.5252   23.3603  O     
9    C        32.5035   30.7499   19.7133  C     
10   C        32.6596   31.9531   18.9741  C     
11   C        31.5407   32.6637   18.5276  C     
12   C        30.2462   32.2215   18.8450  C     
13   C        30.0364   31.0070   19.5560  C     
14   C        31.1863   30.2666   19.9347  C     
15   C        27.7492   31.2141   20.4913  C     
16   C        26.3917   30.4764   20.5134  C     
17   O        26.1537   29.7445   21.7608  O     
18   C        24.8267   29.6647   22.1266  C     
19   C        24.1228   28.4321   22.1212  C     
20   C        24.1564   30.8444   22.5252  C     
21   C        22.7835   30.8264   22.8243  C     
22   C        22.0788   29.6185   22.7676  C     
23   C        22.7295   28.4161   22.4281  C     
24   C        24.7816   27.2209   21.8196  C     
25   O        24.6595   26.1852   22.6856  O     
26   O        25.5492   27.1055   20.7042  O     
27   C        26.2541   25.9315   20.2861  C     
28   O        22.0001   27.2737   22.3422  O     
29   N        28.8159   30.4985   19.8403  N     
30   H        33.0537   28.7297   21.7824  H     
31   H        33.5992   32.3255   18.7721  H     
32   H        31.6780   33.5263   17.9760  H     
33   H        29.4511   32.7711   18.4917  H     
34   H        31.0603   29.4035   20.4532  H     
35   H        27.5895   32.2135   20.0379  H     
36   H        28.0543   31.3561   21.5455  H     
37   H        25.6328   31.2368   20.2849  H     
38   H        26.3168   29.7313   19.7136  H     
39   H        24.6526   31.7319   22.5691  H     
40   H        22.3008   31.6877   23.0813  H     
41   H        21.0734   29.6077   22.9644  H     
42   H        26.9743   25.6325   21.0491  H     
43   H        26.7847   26.1585   19.3601  H     
44   H        25.5555   25.1070   20.1099  H     
45   H        21.5646   27.1594   23.2133  H     
46   H        28.7196   29.5268   19.7976  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   29 1
    19   16   17 1
    20   17   18 1
    21   18   19 1
    22   18   20 2
    23   19   23 2
    24   19   24 1
    25   20   21 1
    26   21   22 2
    27   22   23 1
    28   23   28 1
    29   24   25 2
    30   24   26 1
    31   26   27 1
    32    3   30 1
    33   10   31 1
    34   11   32 1
    35   12   33 1
    36   14   34 1
    37   15   35 1
    38   15   36 1
    39   16   37 1
    40   16   38 1
    41   20   39 1
    42   21   40 1
    43   22   41 1
    44   27   42 1
    45   27   43 1
    46   27   44 1
    47   28   45 1
    48   29   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 13.3468
  Crash		| -0.8437
  Polar		| 9.1272
  FragIndex	| 1
  FragRMSD	| 0.298

@<TRIPOS>MOLECULE
BindingDB_13994
 48 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.1467   29.6940   20.5120  C     
2    C        34.9813   28.8450   21.4634  C     
3    C        34.4193   30.0216   20.9804  C     
4    O        32.9985   28.3647   20.7457  O     
5    N        34.0690   27.8690   21.3010  N     
6    C        36.2562   28.6507   22.0199  C     
7    O        37.0776   29.7009   22.2612  O     
8    O        36.6898   27.4085   22.3436  O     
9    C        32.1391   30.5133   19.9306  C     
10   C        32.3530   31.8831   19.6421  C     
11   C        31.3384   32.6670   19.0668  C     
12   C        30.1055   32.0933   18.7237  C     
13   C        29.8491   30.7379   18.9999  C     
14   C        30.8715   29.9603   19.5965  C     
15   C        26.4055   29.2719   19.8450  C     
16   O        26.1918   29.2797   21.2768  O     
17   C        24.8837   29.3738   21.6775  C     
18   C        24.0648   28.2175   21.7440  C     
19   C        24.3951   30.6010   22.1669  C     
20   C        23.0472   30.7295   22.5534  C     
21   C        22.2011   29.6166   22.5062  C     
22   C        22.7045   28.3591   22.1336  C     
23   C        24.6410   26.9369   21.5648  C     
24   O        24.6622   26.0983   22.6275  O     
25   O        25.3528   26.6674   20.4418  O     
26   C        26.1549   25.5185   20.1659  C     
27   O        21.8658   27.2807   22.1262  O     
28   C        27.3397   30.4227   19.4184  C     
29   C        28.5883   30.0894   18.5726  C     
30   C        27.3946   30.8267   17.9298  C     
31   H        34.8643   30.9387   20.9572  H     
32   H        33.2553   32.3173   19.8354  H     
33   H        31.5202   33.6502   18.8611  H     
34   H        29.3981   32.6787   18.2777  H     
35   H        30.6992   28.9637   19.7431  H     
36   H        26.8713   28.3150   19.6175  H     
37   H        25.4704   29.3189   19.2693  H     
38   H        25.0427   31.3985   22.2637  H     
39   H        22.6975   31.6280   22.8975  H     
40   H        21.2247   29.7024   22.7955  H     
41   H        26.9640   25.4339   20.8913  H     
42   H        26.5873   25.6291   19.1716  H     
43   H        25.5549   24.6151   20.1880  H     
44   H        21.4620   27.2157   23.0238  H     
45   H        27.3757   31.3208   20.0390  H     
46   H        28.6698   29.0521   18.2525  H     
47   H        26.7470   30.2440   17.2568  H     
48   H        27.4497   31.9089   17.7835  H     
@<TRIPOS>BOND
     1    1    3 2
     2    1    4 1
     3    1    9 1
     4    2    3 1
     5    2    5 2
     6    2    6 1
     7    4    5 1
     8    6    7 2
     9    6    8 1
    10    9   10 2
    11    9   14 1
    12   10   11 1
    13   11   12 2
    14   12   13 1
    15   13   14 2
    16   13   29 1
    17   15   16 1
    18   15   28 1
    19   16   17 1
    20   17   18 1
    21   17   19 2
    22   18   22 2
    23   18   23 1
    24   19   20 1
    25   20   21 2
    26   21   22 1
    27   22   27 1
    28   23   24 2
    29   23   25 1
    30   25   26 1
    31   28   29 1
    32   28   30 1
    33   29   30 1
    34    3   31 1
    35   10   32 1
    36   11   33 1
    37   12   34 1
    38   14   35 1
    39   15   36 1
    40   15   37 1
    41   19   38 1
    42   20   39 1
    43   21   40 1
    44   26   41 1
    45   26   42 1
    46   26   43 1
    47   27   44 1
    48   28   45 1
    49   29   46 1
    50   30   47 1
    51   30   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.5726
  Crash		| -1.7805
  Polar		| 9.0004
  FragIndex	| 1
  FragRMSD	| 1.473

@<TRIPOS>MOLECULE
BindingDB_13995
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.1622   29.6949   20.5640  C     
2    C        35.0397   28.9423   21.4668  C     
3    O        32.8740   28.7119   21.4429  O     
4    N        33.9860   28.2684   21.9652  N     
5    C        36.3588   28.7163   21.8939  C     
6    O        37.3935   29.4657   21.4569  O     
7    O        36.6153   27.7860   22.8404  O     
8    C        32.2753   30.5262   19.8447  C     
9    C        32.8052   31.4488   18.9098  C     
10   C        31.9260   32.3387   18.2575  C     
11   C        30.5468   32.3190   18.5399  C     
12   C        29.9919   31.4003   19.4675  C     
13   C        30.8884   30.4974   20.0961  C     
14   C        26.4918   30.7015   20.7638  C     
15   O        26.0930   29.7377   21.7646  O     
16   C        24.7485   29.6700   22.0499  C     
17   C        24.0663   28.4223   22.0652  C     
18   C        24.0765   30.8350   22.4813  C     
19   C        22.7228   30.7885   22.8494  C     
20   C        22.0294   29.5697   22.8054  C     
21   C        22.6914   28.3854   22.4216  C     
22   C        24.7533   27.2198   21.7772  C     
23   O        24.7079   26.2035   22.6719  O     
24   O        25.5196   27.1140   20.6592  O     
25   C        26.2836   25.9714   20.2679  C     
26   O        21.9772   27.2240   22.3531  O     
27   C        27.9308   30.6416   20.5789  C     
28   C        28.6047   31.4142   19.7059  C     
29   C        34.5412   29.8559   20.5389  C     
30   C        35.1843   30.9050   19.7156  C     
31   C        34.2562   31.3903   18.5573  C     
32   H        32.2843   33.0028   17.5672  H     
33   H        29.9468   32.9904   18.0518  H     
34   H        30.5421   29.7996   20.7513  H     
35   H        25.9995   30.4800   19.8119  H     
36   H        26.2240   31.7142   21.0790  H     
37   H        24.5763   31.7246   22.5389  H     
38   H        22.2430   31.6408   23.1481  H     
39   H        21.0392   29.5483   23.0606  H     
40   H        27.0263   25.7319   21.0287  H     
41   H        26.7967   26.1923   19.3324  H     
42   H        25.6257   25.1128   20.1198  H     
43   H        21.5353   27.1088   23.2220  H     
44   H        28.4304   30.0201   21.1627  H     
45   H        28.0629   32.0747   19.1954  H     
46   H        35.4285   31.7478   20.3664  H     
47   H        36.1128   30.5204   19.2879  H     
48   H        34.3549   30.6955   17.7185  H     
49   H        34.6021   32.3646   18.2143  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   29 2
     4    2    4 2
     5    2    5 1
     6    2   29 1
     7    3    4 1
     8    5    6 2
     9    5    7 1
    10    8    9 2
    11    8   13 1
    12    9   10 1
    13    9   31 1
    14   10   11 2
    15   11   12 1
    16   12   13 2
    17   12   28 1
    18   14   15 1
    19   14   27 1
    20   15   16 1
    21   16   17 1
    22   16   18 2
    23   17   21 2
    24   17   22 1
    25   18   19 1
    26   19   20 2
    27   20   21 1
    28   21   26 1
    29   22   23 2
    30   22   24 1
    31   24   25 1
    32   27   28 2
    33   29   30 1
    34   30   31 1
    35   10   32 1
    36   11   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   18   37 1
    41   19   38 1
    42   20   39 1
    43   25   40 1
    44   25   41 1
    45   25   42 1
    46   26   43 1
    47   27   44 1
    48   28   45 1
    49   30   46 1
    50   30   47 1
    51   31   48 1
    52   31   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 12.5706
  Crash		| -1.8281
  Polar		| 7.6552
  FragIndex	| 1
  FragRMSD	| 0.398

@<TRIPOS>MOLECULE
BindingDB_13997
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        33.1764   29.8406   20.2758  C     
2    C        34.9032   28.8516   21.2896  C     
3    O        32.8234   28.6168   20.7269  O     
4    N        33.8360   28.0414   21.3072  N     
5    C        36.1237   28.5003   21.9099  C     
6    O        37.1340   29.3932   22.1022  O     
7    O        36.3119   27.2575   22.4092  O     
8    C        32.2537   30.7047   19.6126  C     
9    C        32.6646   31.6127   18.6076  C     
10   C        31.7529   32.5072   18.0292  C     
11   C        30.4031   32.4793   18.4152  C     
12   C        29.9228   31.5448   19.3677  C     
13   C        30.8733   30.6583   19.9422  C     
14   C        26.4138   30.5845   20.4766  C     
15   O        26.0904   29.6750   21.5577  O     
16   C        24.7531   29.6118   21.9070  C     
17   C        24.0647   28.3682   21.9694  C     
18   C        24.0938   30.7900   22.3284  C     
19   C        22.7536   30.7561   22.7418  C     
20   C        22.0560   29.5395   22.7445  C     
21   C        22.7013   28.3469   22.3615  C     
22   C        24.7286   27.1520   21.6933  C     
23   O        24.6820   26.1503   22.6074  O     
24   O        25.4325   26.9941   20.5405  O     
25   C        26.1268   25.8161   20.1262  C     
26   O        21.9695   27.1967   22.3149  O     
27   C        27.8396   30.5380   20.2120  C     
28   C        28.5577   31.5534   19.6950  C     
29   C        34.5195   30.0239   20.6279  C     
30   C        35.3553   31.2249   20.4418  C     
31   O        36.3062   31.0330   19.3973  O     
32   H        33.6276   31.6233   18.2705  H     
33   H        32.0653   33.1670   17.3164  H     
34   H        29.7637   33.1523   17.9729  H     
35   H        30.5682   29.9923   20.6554  H     
36   H        25.8931   30.2751   19.5619  H     
37   H        26.0859   31.6028   20.7290  H     
38   H        24.5969   31.6796   22.3375  H     
39   H        22.2877   31.6106   23.0350  H     
40   H        21.0715   29.5210   23.0251  H     
41   H        26.8844   25.5405   20.8588  H     
42   H        26.6106   26.0095   19.1697  H     
43   H        25.4204   24.9934   20.0081  H     
44   H        21.5617   27.1004   23.2142  H     
45   H        28.2774   29.6608   20.3282  H     
46   H        28.0524   32.3906   19.4769  H     
47   H        34.7661   32.1025   20.1994  H     
48   H        35.8660   31.4510   21.3767  H     
49   H        36.6476   30.1129   19.5034  H     
@<TRIPOS>BOND
     1    1    3 1
     2    1    8 1
     3    1   29 2
     4    2    4 2
     5    2    5 1
     6    2   29 1
     7    3    4 1
     8    5    6 2
     9    5    7 1
    10    8    9 2
    11    8   13 1
    12    9   10 1
    13   10   11 2
    14   11   12 1
    15   12   13 2
    16   12   28 1
    17   14   15 1
    18   14   27 1
    19   15   16 1
    20   16   17 1
    21   16   18 2
    22   17   21 2
    23   17   22 1
    24   18   19 1
    25   19   20 2
    26   20   21 1
    27   21   26 1
    28   22   23 2
    29   22   24 1
    30   24   25 1
    31   27   28 2
    32   29   30 1
    33   30   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   14   37 1
    40   18   38 1
    41   19   39 1
    42   20   40 1
    43   25   41 1
    44   25   42 1
    45   25   43 1
    46   26   44 1
    47   27   45 1
    48   28   46 1
    49   30   47 1
    50   30   48 1
    51   31   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.1027
  Crash		| -3.4038
  Polar		| 9.4404
  FragIndex	| 1
  FragRMSD	| 0.268

@<TRIPOS>MOLECULE
BindingDB_50133280
 45 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.9601   28.9494   21.6384  C     
2    N        33.8844   28.1412   21.6708  N     
3    C        34.5996   30.0857   20.9217  C     
4    C        33.2685   29.9169   20.5445  C     
5    C        24.2525   28.5036   22.1173  C     
6    O        32.8929   28.7052   21.0361  O     
7    C        36.1812   28.6546   22.2692  C     
8    C        24.8881   27.2664   21.8275  C     
9    C        32.3961   30.7949   19.8424  C     
10   C        22.9119   28.5417   22.5852  C     
11   C        24.9576   29.7276   21.9904  C     
12   C        30.9967   30.6014   19.9156  C     
13   O        37.1566   29.5865   22.3694  O     
14   O        24.8205   26.2546   22.7246  O     
15   C        28.6644   31.3525   19.4044  C     
16   C        28.0072   30.5997   20.3088  C     
17   C        30.0615   31.4712   19.2890  C     
18   O        36.3182   27.5151   22.9889  O     
19   O        25.6564   27.1303   20.7144  O     
20   O        22.1805   27.3957   22.6944  O     
21   O        26.2669   29.7567   21.5982  O     
22   C        32.8773   31.8729   19.0669  C     
23   C        23.0367   30.9695   22.8259  C     
24   C        31.9828   32.7085   18.3817  C     
25   C        26.5622   30.4985   20.3944  C     
26   C        22.3070   29.7734   22.9147  C     
27   C        24.3709   30.9409   22.3989  C     
28   C        30.5950   32.5123   18.4903  C     
29   C        26.3853   25.9626   20.3267  C     
30   H        35.1920   30.9051   20.7523  H     
31   H        30.6644   29.7900   20.4391  H     
32   H        28.1002   31.9052   18.7910  H     
33   H        28.5399   30.0924   20.9894  H     
34   H        21.2386   27.6632   22.5980  H     
35   H        33.8815   32.0433   18.9796  H     
36   H        22.6066   31.8603   23.0880  H     
37   H        32.3435   33.4628   17.7978  H     
38   H        26.1131   31.5061   20.4280  H     
39   H        26.1723   29.9652   19.5161  H     
40   H        21.3355   29.8004   23.2409  H     
41   H        24.9336   31.8018   22.3657  H     
42   H        29.9760   33.1604   17.9903  H     
43   H        27.1209   25.7161   21.0935  H     
44   H        26.8949   26.1572   19.3768  H     
45   H        25.6976   25.1250   20.2069  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    7 1
     4    2    6 1
     5    3    4 2
     6    4    6 1
     7    4    9 1
     8    5    8 1
     9    5   10 2
    10    5   11 1
    11    7   13 2
    12    7   18 1
    13    8   14 2
    14    8   19 1
    15    9   12 2
    16    9   22 1
    17   10   20 1
    18   10   26 1
    19   11   21 1
    20   11   27 2
    21   12   17 1
    22   15   16 2
    23   15   17 1
    24   16   25 1
    25   17   28 2
    26   19   29 1
    27   21   25 1
    28   22   24 2
    29   23   26 2
    30   23   27 1
    31   24   28 1
    32    3   30 1
    33   12   31 1
    34   15   32 1
    35   16   33 1
    36   20   34 1
    37   22   35 1
    38   23   36 1
    39   24   37 1
    40   25   38 1
    41   25   39 1
    42   26   40 1
    43   27   41 1
    44   28   42 1
    45   29   43 1
    46   29   44 1
    47   29   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 12.9891
  Crash		| -1.2494
  Polar		| 8.3817
  FragIndex	| 1
  FragRMSD	| 0.211

@<TRIPOS>MOLECULE
BindingDB_50133281
 20 21 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.9570   28.8576   21.7701  C     
2    N        33.8283   28.1228   21.8199  N     
3    C        34.6805   29.9867   21.0054  C     
4    C        33.3602   29.8702   20.5881  C     
5    O        32.8922   28.7113   21.1259  O     
6    C        36.1589   28.5272   22.4112  C     
7    C        32.5821   30.7374   19.7779  C     
8    O        36.2020   27.4829   23.2688  O     
9    C        31.1764   30.5507   19.6942  C     
10   C        33.1672   31.7767   19.0153  C     
11   O        37.1943   29.3956   22.4310  O     
12   C        30.9898   32.3576   18.0695  C     
13   C        30.3878   31.3560   18.8523  C     
14   C        32.3780   32.5733   18.1634  C     
15   Br       29.9859   33.3600   16.8673  Br    
16   H        35.3287   30.7501   20.7911  H     
17   H        30.7180   29.8130   20.2337  H     
18   H        34.1764   31.9467   19.0401  H     
19   H        29.3760   31.1972   18.7873  H     
20   H        32.8175   33.2851   17.5834  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    3 1
     3    1    6 1
     4    2    5 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    6    8 2
     9    6   11 1
    10    7    9 1
    11    7   10 2
    12    9   13 2
    13   10   14 1
    14   12   13 1
    15   12   14 2
    16   12   15 1
    17    3   16 1
    18    9   17 1
    19   10   18 1
    20   13   19 1
    21   14   20 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.0663
  Crash		| -1.0957
  Polar		| 5.2792
  FragIndex	| 1
  FragRMSD	| 0.963