@<TRIPOS>MOLECULE
BindingDB_50086942
 54 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        54.3509   30.0748   22.3983  C     
2    C        54.7396   28.7650   22.7530  C     
3    N        50.2638   26.4769   29.5939  N     
4    N        50.9589   25.4256   29.4377  N     
5    N        50.3498   24.6081   28.7534  N     
6    O        55.9268   28.4720   22.1638  O     
7    C        53.1520   30.7432   22.7042  C     
8    N        49.2140   25.0578   28.4110  N     
9    C        55.3846   30.5782   21.6067  C     
10   C        49.1190   26.2757   28.9438  C     
11   C        56.3299   29.5563   21.4734  C     
12   C        50.9870   29.9380   26.3020  C     
13   C        52.4383   30.5712   23.8975  C     
14   C        50.3251   29.5388   27.4830  C     
15   C        52.4094   29.9549   26.2949  C     
16   C        53.1159   30.2793   25.1089  C     
17   C        50.6495   27.6284   30.3557  C     
18   C        50.3173   30.3499   25.1204  C     
19   C        51.0386   29.1390   28.5643  C     
20   O        50.3846   28.8916   29.7121  O     
21   C        51.0240   30.6663   23.9500  C     
22   O        52.6376   31.3966   21.8007  O     
23   C        53.0922   29.6502   27.4695  C     
24   C        52.3968   29.2608   28.5760  C     
25   Br       48.4858   29.5614   27.5670  Br    
26   C        53.9466   27.7355   23.4513  C     
27   C        55.6058   31.8229   20.9763  C     
28   C        57.4770   29.7151   20.6873  C     
29   C        54.4256   27.4487   24.9115  C     
30   C        55.5528   26.3970   25.1176  C     
31   C        56.7613   31.9953   20.1844  C     
32   C        57.6806   30.9363   20.0235  C     
33   C        55.7803   25.4353   23.9256  C     
34   H        48.3223   26.9104   28.8578  H     
35   H        54.1452   30.2059   25.1109  H     
36   H        50.0783   27.6163   31.2887  H     
37   H        51.6940   27.5552   30.6469  H     
38   H        49.2992   30.3753   25.0711  H     
39   H        50.4984   30.9224   23.1052  H     
40   H        54.0730   29.7597   27.5370  H     
41   H        52.8998   29.0734   29.3991  H     
42   H        52.8895   28.0074   23.4862  H     
43   H        53.9880   26.7998   22.8599  H     
44   H        54.9337   32.5890   21.0746  H     
45   H        58.1213   28.9330   20.5691  H     
46   H        54.8328   28.4065   25.3485  H     
47   H        53.5532   27.1610   25.4960  H     
48   H        56.4988   26.8974   25.3746  H     
49   H        55.2309   25.7897   25.9783  H     
50   H        56.9264   32.8848   19.7176  H     
51   H        58.5002   31.0600   19.4349  H     
52   H        54.8286   24.9827   23.6249  H     
53   H        56.4644   24.6025   24.2479  H     
54   H        56.2330   25.9679   23.0802  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1    9 1
     4    2    6 1
     5    2   26 1
     6    3    4 1
     7    3   10 1
     8    3   17 1
     9    4    5 2
    10    5    8 1
    11    6   11 1
    12    7   13 1
    13    7   22 2
    14    8   10 2
    15    9   11 2
    16    9   27 1
    17   11   28 1
    18   12   14 1
    19   12   15 1
    20   12   18 2
    21   13   16 1
    22   13   21 2
    23   14   19 2
    24   14   25 1
    25   15   16 2
    26   15   23 1
    27   17   20 1
    28   18   21 1
    29   19   20 1
    30   19   24 1
    31   23   24 2
    32   26   29 1
    33   27   31 2
    34   28   32 2
    35   29   30 1
    36   30   33 1
    37   31   32 1
    38   10   34 1
    39   16   35 1
    40   17   36 1
    41   17   37 1
    42   18   38 1
    43   21   39 1
    44   23   40 1
    45   24   41 1
    46   26   42 1
    47   26   43 1
    48   27   44 1
    49   28   45 1
    50   29   46 1
    51   29   47 1
    52   30   48 1
    53   30   49 1
    54   31   50 1
    55   32   51 1
    56   33   52 1
    57   33   53 1
    58   33   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.4738
  Crash		| -3.9517
  Polar		| 2.2590
  FragIndex	| 1
  FragRMSD	| 0.932

@<TRIPOS>MOLECULE
BindingDB_50308000
 45 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.1096   34.8110   21.9821  C     
2    C        61.4795   34.5673   22.2317  C     
3    C        62.2403   33.8451   21.2809  C     
4    C        59.4871   34.3232   20.8148  C     
5    C        60.2600   33.5831   19.8969  C     
6    C        61.6101   33.3487   20.1224  C     
7    O        62.1603   32.6124   19.1177  O     
8    C        61.1143   32.4130   18.2813  C     
9    C        59.9764   32.9892   18.7080  C     
10   C        61.3240   31.7034   17.0216  C     
11   C        60.2156   30.7078   16.6204  C     
12   C        58.7596   32.9936   18.1150  C     
13   O        58.6663   33.6795   17.1041  O     
14   C        57.6177   32.4602   18.7260  C     
15   C        56.3559   33.1049   18.6333  C     
16   C        55.2084   32.5644   19.2486  C     
17   C        55.2962   31.3577   19.9687  C     
18   C        56.5438   30.7191   20.1040  C     
19   C        57.6854   31.2661   19.4872  C     
20   Br       53.5863   33.4692   19.1008  Br    
21   O        54.1896   30.8069   20.5226  O     
22   Br       56.7230   29.1479   21.0894  Br    
23   S        62.2053   35.1383   23.7009  S     
24   N        61.1259   35.7746   24.8292  N     
25   O        63.0671   33.9955   24.4096  O     
26   O        63.2521   36.2842   23.3503  O     
27   C        60.2119   35.0310   25.4721  C     
28   S        59.0568   35.6458   26.5912  S     
29   C        58.3270   34.1255   26.9027  C     
30   C        59.0082   33.1886   26.1219  C     
31   N        60.0121   33.6976   25.3666  N     
32   H        59.5460   35.3387   22.6504  H     
33   H        63.2351   33.6706   21.4259  H     
34   H        58.4968   34.4958   20.6456  H     
35   H        61.4231   32.4432   16.2241  H     
36   H        62.2715   31.1625   17.0792  H     
37   H        59.9555   30.0390   17.4474  H     
38   H        60.5788   30.0973   15.7780  H     
39   H        59.3244   31.2571   16.2999  H     
40   H        56.2634   33.9925   18.1319  H     
41   H        58.5738   30.7733   19.6004  H     
42   H        53.6097   30.5734   19.7575  H     
43   H        61.1453   36.7317   24.9978  H     
44   H        57.5422   33.9395   27.5336  H     
45   H        58.7748   32.2006   26.1141  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   23 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5    9 1
     9    6    7 1
    10    7    8 1
    11    8    9 2
    12    8   10 1
    13    9   12 1
    14   10   11 1
    15   12   13 2
    16   12   14 1
    17   14   15 2
    18   14   19 1
    19   15   16 1
    20   16   17 2
    21   16   20 1
    22   17   18 1
    23   17   21 1
    24   18   19 2
    25   18   22 1
    26   23   24 1
    27   23   25 2
    28   23   26 2
    29   24   27 1
    30   27   28 1
    31   27   31 2
    32   28   29 1
    33   29   30 2
    34   30   31 1
    35    1   32 1
    36    3   33 1
    37    4   34 1
    38   10   35 1
    39   10   36 1
    40   11   37 1
    41   11   38 1
    42   11   39 1
    43   15   40 1
    44   19   41 1
    45   21   42 1
    46   24   43 1
    47   29   44 1
    48   30   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.7452
  Crash		| -1.2827
  Polar		| 0.8063
  FragIndex	| 1
  FragRMSD	| 0.686

@<TRIPOS>MOLECULE
BindingDB_50341989
 60 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        63.0902   34.2560   24.5444  O     
2    S        62.0383   34.8969   23.5379  S     
3    O        62.8221   36.0634   22.7979  O     
4    N        60.8108   35.6512   24.4177  N     
5    C        59.9327   34.9641   25.1707  C     
6    N        59.8530   33.6245   25.3437  N     
7    C        58.8612   33.2056   26.1701  C     
8    C        58.0760   34.2210   26.7167  C     
9    S        58.6895   35.7009   26.1026  S     
10   C        61.4374   33.8044   22.3269  C     
11   C        61.5936   32.4033   22.4699  C     
12   C        61.0926   31.5309   21.4911  C     
13   C        60.7445   34.3028   21.2049  C     
14   C        60.2270   33.4292   20.2372  C     
15   C        60.3835   32.0257   20.3769  C     
16   N        59.9250   31.1467   19.4503  N     
17   S        58.3403   31.1584   18.8822  S     
18   O        57.9852   32.4521   18.0288  O     
19   O        58.3241   30.0277   17.7526  O     
20   C        57.1063   30.6845   20.0224  C     
21   C        55.7979   31.2298   19.9303  C     
22   C        57.3939   29.7287   21.0250  C     
23   C        56.3670   29.3142   21.8924  C     
24   O        56.4346   28.3856   22.8816  O     
25   C        55.0862   29.8313   21.7782  C     
26   C        54.7855   30.8061   20.8136  C     
27   C        54.3375   29.1952   22.7198  C     
28   C        55.1671   28.3305   23.3327  C     
29   C        54.8349   27.3834   24.3897  C     
30   C        55.3769   25.9466   24.1191  C     
31   C        53.0040   29.3527   22.9023  C     
32   O        52.3344   29.1120   21.8932  O     
33   C        52.3728   29.7850   24.0853  C     
34   C        51.0012   30.1660   24.0642  C     
35   C        50.3267   30.5480   25.2339  C     
36   Br       48.5197   30.9973   25.1225  Br    
37   C        51.0046   30.5524   26.4700  C     
38   O        50.3300   30.8864   27.6049  O     
39   C        52.3657   30.1825   26.5192  C     
40   C        53.0498   29.8205   25.3318  C     
41   Br       53.2694   30.0743   28.1477  Br    
42   H        60.7422   36.6189   24.3848  H     
43   H        58.7034   32.2183   26.3704  H     
44   H        57.2898   34.1105   27.3575  H     
45   H        62.0776   32.0162   23.2847  H     
46   H        61.2239   30.5203   21.6042  H     
47   H        60.6204   35.3136   21.0801  H     
48   H        59.7528   33.8214   19.4233  H     
49   H        60.4211   30.3186   19.3333  H     
50   H        55.5777   31.9294   19.2207  H     
51   H        58.3272   29.3265   21.1153  H     
52   H        53.8418   31.1903   20.7351  H     
53   H        55.2718   27.7442   25.3209  H     
54   H        53.7558   27.2993   24.5335  H     
55   H        54.9543   25.5458   23.1949  H     
56   H        55.1120   25.2883   24.9399  H     
57   H        56.4626   25.9529   24.0357  H     
58   H        50.4720   30.1692   23.1830  H     
59   H        50.7103   31.7423   27.8905  H     
60   H        54.0379   29.5342   25.3976  H     
@<TRIPOS>BOND
     1    1    2 2
     2    2    3 2
     3    2    4 1
     4    2   10 1
     5    4    5 1
     6    5    6 2
     7    5    9 1
     8    6    7 1
     9    7    8 2
    10    8    9 1
    11   10   11 2
    12   10   13 1
    13   11   12 1
    14   12   15 2
    15   13   14 2
    16   14   15 1
    17   15   16 1
    18   16   17 1
    19   17   18 2
    20   17   19 2
    21   17   20 1
    22   20   21 2
    23   20   22 1
    24   21   26 1
    25   22   23 2
    26   23   24 1
    27   23   25 1
    28   24   28 1
    29   25   26 2
    30   25   27 1
    31   27   28 2
    32   27   31 1
    33   28   29 1
    34   29   30 1
    35   31   32 2
    36   31   33 1
    37   33   34 2
    38   33   40 1
    39   34   35 1
    40   35   36 1
    41   35   37 2
    42   37   38 1
    43   37   39 1
    44   39   40 2
    45   39   41 1
    46    4   42 1
    47    7   43 1
    48    8   44 1
    49   11   45 1
    50   12   46 1
    51   13   47 1
    52   14   48 1
    53   16   49 1
    54   21   50 1
    55   22   51 1
    56   26   52 1
    57   29   53 1
    58   29   54 1
    59   30   55 1
    60   30   56 1
    61   30   57 1
    62   34   58 1
    63   38   59 1
    64   40   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6501
  Crash		| -2.0293
  Polar		| 1.2895
  FragIndex	| 1
  FragRMSD	| 0.799

@<TRIPOS>MOLECULE
BindingDB_50348091
 40 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        60.5779   33.0761   25.9087  C     
2    C        61.6121   33.0703   24.8927  C     
3    O        62.5266   32.2611   24.9814  O     
4    C        61.6111   33.9248   23.8469  C     
5    C        61.9799   35.2157   23.8461  C     
6    C        62.4751   35.9605   24.9875  C     
7    O        61.8752   35.8170   22.6468  O     
8    C        61.4256   34.8000   21.8607  C     
9    C        61.1653   34.8533   20.4824  C     
10   C        60.7279   33.6866   19.8287  C     
11   C        60.5221   32.4858   20.5489  C     
12   N        60.0886   31.3719   19.9135  N     
13   S        58.5137   31.2394   19.3208  S     
14   O        58.0183   32.6029   18.6664  O     
15   O        58.6083   30.2765   18.0585  O     
16   C        57.3440   30.5909   20.4443  C     
17   C        57.2921   29.2029   20.6941  C     
18   C        56.3184   28.6768   21.5594  C     
19   C        55.4000   29.5287   22.1966  C     
20   C        55.4346   30.9234   21.9736  C     
21   C        56.4229   31.4404   21.0943  C     
22   C        54.4925   31.7792   22.6035  C     
23   O        54.4888   33.1161   22.3798  O     
24   O        53.5630   31.3171   23.4659  O     
25   C        60.8049   32.4456   21.9375  C     
26   C        61.2550   33.6197   22.5769  C     
27   H        60.0775   32.1078   25.9251  H     
28   H        59.8265   33.8464   25.7241  H     
29   H        61.0269   33.2557   26.8857  H     
30   H        61.7268   35.9729   25.7772  H     
31   H        62.6983   36.9940   24.7050  H     
32   H        63.3905   35.5012   25.3610  H     
33   H        61.2980   35.7253   19.9680  H     
34   H        60.5581   33.7138   18.8203  H     
35   H        60.7605   30.7691   19.5470  H     
36   H        57.9525   28.5690   20.2416  H     
37   H        56.2641   27.6694   21.7191  H     
38   H        54.7001   29.1119   22.8179  H     
39   H        56.4737   32.4449   20.9214  H     
40   H        60.6799   31.5837   22.4714  H     
@<TRIPOS>BOND
     1    1    2 1
     2    2    3 2
     3    2    4 1
     4    4    5 2
     5    4   26 1
     6    5    6 1
     7    5    7 1
     8    7    8 1
     9    8    9 2
    10    8   26 1
    11    9   10 1
    12   10   11 2
    13   11   12 1
    14   11   25 1
    15   12   13 1
    16   13   14 2
    17   13   15 2
    18   13   16 1
    19   16   17 2
    20   16   21 1
    21   17   18 1
    22   18   19 2
    23   19   20 1
    24   20   21 2
    25   20   22 1
    26   22   23 1
    27   22   24 2
    28   25   26 2
    29    1   27 1
    30    1   28 1
    31    1   29 1
    32    6   30 1
    33    6   31 1
    34    6   32 1
    35    9   33 1
    36   10   34 1
    37   12   35 1
    38   17   36 1
    39   18   37 1
    40   19   38 1
    41   21   39 1
    42   25   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.0847
  Crash		| -1.0420
  Polar		| 1.3747
  FragIndex	| 1
  FragRMSD	| 1.092