@<TRIPOS>MOLECULE
BindingDB_24055
 59 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        15.7865   13.6432  109.9702  O     
2    C        19.6861   14.3969  108.0520  C     
3    C        18.4429   15.1443  108.1750  C     
4    C        19.6163   13.3645  108.8975  C     
5    N        17.6261   14.4269  109.1169  N     
6    C        18.5546   13.3034  111.0970  C     
7    C        17.9311   12.3062  111.8825  C     
8    C        19.2770   14.3246  111.7641  C     
9    C        19.4027   14.3261  113.1657  C     
10   C        18.7829   13.3230  113.9302  C     
11   C        18.0388   12.3184  113.2859  C     
12   C        20.7616   14.7350  107.1783  C     
13   C        23.0896   14.5398  106.3649  C     
14   C        22.8333   15.4481  105.3316  C     
15   C        21.5675   16.0370  105.2207  C     
16   C        20.5487   15.6740  106.1240  C     
17   C        22.0803   14.1944  107.2844  C     
18   F        22.4673   13.4008  108.2437  F     
19   F        21.3256   16.9153  104.2865  F     
20   C        16.2930   14.5581  109.3255  C     
21   N        15.4257   15.5011  108.8779  N     
22   C        14.0482   15.0955  108.6102  C     
23   C        18.3793   13.2974  109.6113  C     
24   C        15.7696   16.9184  108.8163  C     
25   C        15.4148   19.2280  109.8626  C     
26   C        14.7308   18.9368  107.4888  C     
27   C        15.5424   17.6082  107.4163  C     
28   C        15.0834   17.7113  109.9742  C     
29   N        15.2503   19.8114  108.5312  N     
30   C        15.5725   21.1073  108.3145  C     
31   C        15.3052   21.8598  107.0896  C     
32   O        16.1078   21.7633  109.2142  O     
33   H        18.7072   16.1359  108.5367  H     
34   H        17.9288   15.2031  107.2143  H     
35   H        20.2910   12.6450  108.9882  H     
36   H        17.3793   11.5674  111.4432  H     
37   H        19.7237   15.0691  111.2307  H     
38   H        19.9381   15.0579  113.6319  H     
39   H        18.8697   13.3202  114.9511  H     
40   H        17.5674   11.6055  113.8475  H     
41   H        24.0245   14.1409  106.4480  H     
42   H        23.5722   15.6939  104.6752  H     
43   H        19.6365   16.1160  105.9918  H     
44   H        14.0638   14.2847  107.8773  H     
45   H        13.4078   15.8754  108.1962  H     
46   H        13.5648   14.7438  109.5255  H     
47   H        17.9014   12.3694  109.2702  H     
48   H        16.8220   17.0730  109.0419  H     
49   H        14.7857   19.7758  110.5726  H     
50   H        16.4578   19.3544  110.1727  H     
51   H        14.7339   19.3766  106.4883  H     
52   H        13.6912   18.7099  107.7277  H     
53   H        16.5192   17.8269  106.9626  H     
54   H        15.0239   16.9599  106.7081  H     
55   H        14.0034   17.5968  109.9297  H     
56   H        15.4229   17.3344  110.9452  H     
57   H        15.8177   21.4104  106.2331  H     
58   H        15.6292   22.9076  107.1469  H     
59   H        14.2259   21.8554  106.9119  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   23 1
     7    5   20 1
     8    5   23 1
     9    6    7 2
    10    6    8 1
    11   23    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   21 am
    25   21   22 1
    26   21   24 1
    27   24   27 1
    28   24   28 1
    29   25   28 1
    30   25   29 1
    31   26   27 1
    32   26   29 1
    33   29   30 am
    34   30   31 1
    35   30   32 2
    36    3   33 1
    37    3   34 1
    38    4   35 1
    39    7   36 1
    40    8   37 1
    41    9   38 1
    42   10   39 1
    43   11   40 1
    44   13   41 1
    45   14   42 1
    46   16   43 1
    47   22   44 1
    48   22   45 1
    49   22   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
    54   26   51 1
    55   26   52 1
    56   27   53 1
    57   27   54 1
    58   28   55 1
    59   28   56 1
    60   31   57 1
    61   31   58 1
    62   31   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3518
  Crash		| -1.2678
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.292

@<TRIPOS>MOLECULE
BindingDB_24057
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        16.0212   15.0674  110.5063  O     
2    C        19.6877   14.6644  108.0030  C     
3    C        18.6088   15.6392  108.1419  C     
4    C        19.4010   13.6416  108.7980  C     
5    N        17.7549   15.1373  109.1858  N     
6    C        18.5104   13.6672  111.0417  C     
7    C        17.9131   12.6227  111.7874  C     
8    C        19.3712   14.5703  111.7156  C     
9    C        19.6209   14.4332  113.0950  C     
10   C        19.0170   13.3900  113.8184  C     
11   C        18.1638   12.4856  113.1633  C     
12   C        20.8123   14.8242  107.1580  C     
13   C        23.1509   14.3696  106.5146  C     
14   C        23.0470   15.2419  105.4258  C     
15   C        21.8468   15.9237  105.1957  C     
16   C        20.7447   15.7144  106.0489  C     
17   C        22.0568   14.1602  107.3759  C     
18   F        22.2787   13.3771  108.3993  F     
19   F        21.7610   16.7699  104.2083  F     
20   C        16.6398   15.7349  109.6839  C     
21   C        18.2067   13.8266  109.5826  C     
22   C        16.0484   17.6113  107.9936  C     
23   C        14.6921   17.3046  110.0668  C     
24   C        16.1451   17.1366  109.5098  C     
25   C        17.0351   18.1259  110.3374  C     
26   N        18.4890   18.1175  110.0890  N     
27   H        19.0626   16.5912  108.3939  H     
28   H        18.0661   15.6954  107.2096  H     
29   H        19.9237   12.8054  108.8396  H     
30   H        17.2848   11.9527  111.3325  H     
31   H        19.8227   15.3330  111.2068  H     
32   H        20.2465   15.0853  113.5694  H     
33   H        19.1970   13.2890  114.8191  H     
34   H        17.7209   11.7321  113.6929  H     
35   H        24.0420   13.9044  106.6918  H     
36   H        23.8532   15.3916  104.8144  H     
37   H        19.8903   16.2296  105.8347  H     
38   H        17.4787   13.0838  109.2381  H     
39   H        17.0333   17.8012  107.5612  H     
40   H        15.5026   18.5384  107.9048  H     
41   H        15.5386   16.8437  107.4029  H     
42   H        13.9937   16.6207  109.5850  H     
43   H        14.2930   18.3333  109.9129  H     
44   H        14.6584   17.1248  111.1473  H     
45   H        16.7032   19.1535  110.1745  H     
46   H        16.9178   17.8976  111.4063  H     
47   H        18.8742   17.2196  110.3516  H     
48   H        18.9395   18.8485  110.6747  H     
49   H        18.6740   18.3318  109.1178  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   21 1
     7    5   20 am
     8    5   21 1
     9    6    7 2
    10    6    8 1
    11   21    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   24 1
    25   22   24 1
    26   23   24 1
    27   24   25 1
    28   25   26 1
    29    3   27 1
    30    3   28 1
    31    4   29 1
    32    7   30 1
    33    8   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   16   37 1
    40   21   38 1
    41   22   39 1
    42   22   40 1
    43   22   41 1
    44   23   42 1
    45   23   43 1
    46   23   44 1
    47   25   45 1
    48   25   46 1
    49   26   47 1
    50   26   48 1
    51   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2126
  Crash		| -1.5320
  Polar		| 0.0146
  FragIndex	| 1
  FragRMSD	| 0.465

@<TRIPOS>MOLECULE
BindingDB_24060
 47 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        15.8806   14.5675  110.3471  O     
2    C        19.7112   14.5003  108.0036  C     
3    C        18.5371   15.3394  108.0969  C     
4    C        19.5341   13.4688  108.8369  C     
5    N        17.7081   14.7399  109.0968  N     
6    C        18.4887   13.4441  111.0367  C     
7    C        17.8564   12.4259  111.7897  C     
8    C        19.2381   14.4233  111.7427  C     
9    C        19.3574   14.3738  113.1458  C     
10   C        18.7173   13.3553  113.8734  C     
11   C        17.9667   12.3801  113.1933  C     
12   C        20.8086   14.7488  107.1412  C     
13   C        23.1655   14.4566  106.4222  C     
14   C        22.9869   15.3534  105.3588  C     
15   C        21.7419   15.9784  105.1922  C     
16   C        20.6723   15.6674  106.0584  C     
17   C        22.0985   14.1588  107.3021  C     
18   F        22.3978   13.3687  108.3002  F     
19   F        21.5807   16.8453  104.2250  F     
20   C        16.5083   15.1995  109.5016  C     
21   C        18.2940   13.5175  109.5568  C     
22   C        15.8924   16.4552  109.0755  C     
23   N        14.4822   16.2579  108.6957  N     
24   C        15.9849   17.5019  110.2202  C     
25   C        17.2343   18.4059  110.2908  C     
26   C        15.8798   19.0029  109.8608  C     
27   H        18.8228   16.3476  108.3872  H     
28   H        18.0023   15.3542  107.1423  H     
29   H        20.1478   12.6938  108.9227  H     
30   H        17.2963   11.7050  111.3255  H     
31   H        19.7053   15.1805  111.2345  H     
32   H        19.9035   15.0847  113.6408  H     
33   H        18.8009   13.3189  114.8950  H     
34   H        17.4881   11.6440  113.7248  H     
35   H        24.0833   14.0215  106.5542  H     
36   H        23.7706   15.5720  104.7376  H     
37   H        19.7860   16.1427  105.8731  H     
38   H        17.6748   12.6800  109.2109  H     
39   H        16.3861   16.8505  108.1831  H     
40   H        14.4249   15.5508  107.9560  H     
41   H        14.0938   17.1397  108.3556  H     
42   H        13.9451   15.9421  109.5144  H     
43   H        15.5394   17.2622  111.1938  H     
44   H        17.5670   18.6815  111.2998  H     
45   H        17.9680   18.3471  109.4796  H     
46   H        15.7975   19.2477  108.7923  H     
47   H        15.4235   19.6613  110.6033  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   21 1
     7    5   20 am
     8    5   21 1
     9    6    7 2
    10    6    8 1
    11   21    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   22 1
    25   22   23 1
    26   22   24 1
    27   24   25 1
    28   24   26 1
    29   25   26 1
    30    3   27 1
    31    3   28 1
    32    4   29 1
    33    7   30 1
    34    8   31 1
    35    9   32 1
    36   10   33 1
    37   11   34 1
    38   13   35 1
    39   14   36 1
    40   16   37 1
    41   21   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   23   42 1
    46   24   43 1
    47   25   44 1
    48   25   45 1
    49   26   46 1
    50   26   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1482
  Crash		| -0.8847
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.115

@<TRIPOS>MOLECULE
BindingDB_24062
 61 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        15.7965   14.4528  110.2130  O     
2    C        19.6851   14.4211  107.9610  C     
3    C        18.4711   15.2102  107.9962  C     
4    C        19.5124   13.3892  108.7952  C     
5    N        17.6292   14.6048  108.9818  N     
6    C        18.4825   13.4547  110.9864  C     
7    C        19.3055   14.4358  111.5934  C     
8    C        17.8676   12.4883  111.8190  C     
9    C        18.0798   12.4911  113.2106  C     
10   C        18.9197   13.4577  113.7921  C     
11   C        19.5262   14.4362  112.9833  C     
12   C        20.8124   14.7068  107.1483  C     
13   C        23.1990   14.4722  106.5240  C     
14   C        23.0398   15.3771  105.4634  C     
15   C        21.7873   15.9673  105.2461  C     
16   C        20.6974   15.6284  106.0698  C     
17   C        22.1098   14.1483  107.3637  C     
18   F        22.3918   13.3611  108.3693  F     
19   F        21.6415   16.8404  104.2837  F     
20   C        16.4038   15.0454  109.3304  C     
21   C        18.2607   13.4276  109.5070  C     
22   C        15.7234   16.2361  108.7881  C     
23   C        15.9643   17.6184  109.5754  C     
24   C        16.6524   18.6366  108.5970  C     
25   C        14.6537   18.3291  110.0755  C     
26   C        16.8837   17.4865  110.8331  C     
27   N        14.3179   15.9566  108.5708  N     
28   C        13.7742   15.1420  107.6385  C     
29   O        12.4202   15.0331  107.6184  O     
30   O        14.5612   14.4258  106.7828  O     
31   C        14.0393   13.5110  105.7976  C     
32   C        15.1987   12.6746  105.1966  C     
33   O        15.8853   13.4222  104.1879  O     
34   H        18.7124   16.2344  108.2768  H     
35   H        17.9849   15.1819  107.0161  H     
36   H        20.1483   12.6353  108.9214  H     
37   H        19.7585   15.1537  111.0249  H     
38   H        17.2529   11.7725  111.4241  H     
39   H        17.6249   11.7916  113.8048  H     
40   H        19.0856   13.4532  114.8022  H     
41   H        20.1328   15.1445  113.4066  H     
42   H        24.1285   14.0677  106.6881  H     
43   H        23.8353   15.6162  104.8657  H     
44   H        19.8063   16.0776  105.8595  H     
45   H        17.6723   12.5502  109.2103  H     
46   H        16.0856   16.3638  107.7630  H     
47   H        17.6299   18.2641  108.2671  H     
48   H        16.8146   19.6111  109.0707  H     
49   H        16.0346   18.8002  107.7014  H     
50   H        13.9650   18.5314  109.2463  H     
51   H        14.8859   19.2899  110.5429  H     
52   H        14.1409   17.7050  110.8144  H     
53   H        16.4150   16.8335  111.5701  H     
54   H        17.0469   18.4544  111.3002  H     
55   H        17.8590   17.0736  110.5711  H     
56   H        13.6801   16.3710  109.1705  H     
57   H        13.3071   12.8241  106.2652  H     
58   H        13.5353   14.0680  104.9861  H     
59   H        15.8985   12.4060  105.9979  H     
60   H        14.7947   11.7507  104.7524  H     
61   H        16.7949   13.0613  104.1891  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   21 1
     7    5   20 am
     8    5   21 1
     9    6    7 2
    10    6    8 1
    11   21    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   22 1
    25   22   23 1
    26   22   27 1
    27   23   24 1
    28   23   25 1
    29   23   26 1
    30   27   28 am
    31   28   29 2
    32   28   30 1
    33   30   31 1
    34   31   32 1
    35   32   33 1
    36    3   34 1
    37    3   35 1
    38    4   36 1
    39    7   37 1
    40    8   38 1
    41    9   39 1
    42   10   40 1
    43   11   41 1
    44   13   42 1
    45   14   43 1
    46   16   44 1
    47   21   45 1
    48   22   46 1
    49   24   47 1
    50   24   48 1
    51   24   49 1
    52   25   50 1
    53   25   51 1
    54   25   52 1
    55   26   53 1
    56   26   54 1
    57   26   55 1
    58   27   56 1
    59   31   57 1
    60   31   58 1
    61   32   59 1
    62   32   60 1
    63   33   61 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.5216
  Crash		| -1.5681
  Polar		| 1.4766
  FragIndex	| 1
  FragRMSD	| 0.319

@<TRIPOS>MOLECULE
BindingDB_24063
 45 48 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    O        15.8570   14.6047  110.3358  O     
2    C        19.7039   14.5021  108.0273  C     
3    C        18.5525   15.3774  108.1466  C     
4    C        19.5058   13.4545  108.8360  C     
5    N        17.7028   14.7627  109.1223  N     
6    C        18.4824   13.4360  111.0485  C     
7    C        19.2592   14.4004  111.7402  C     
8    C        17.8634   12.4062  111.7965  C     
9    C        17.9864   12.3640  113.1984  C     
10   C        18.7506   13.3337  113.8714  C     
11   C        19.3845   14.3531  113.1411  C     
12   C        20.8129   14.7499  107.1801  C     
13   C        23.1730   14.4500  106.5114  C     
14   C        23.0124   15.3497  105.4460  C     
15   C        21.7701   15.9613  105.2380  C     
16   C        20.6893   15.6576  106.0866  C     
17   C        22.0961   14.1614  107.3754  C     
18   F        22.3754   13.3823  108.3883  F     
19   F        21.6242   16.8219  104.2706  F     
20   C        16.5125   15.2447  109.5204  C     
21   C        18.2704   13.5187  109.5666  C     
22   C        15.9194   16.5094  109.0863  C     
23   O        14.5833   16.3073  108.6322  O     
24   C        15.9157   17.5391  110.2449  C     
25   C        17.1398   18.4485  110.4354  C     
26   C        15.8297   19.0372  109.8944  C     
27   H        18.8782   16.3687  108.4743  H     
28   H        18.0233   15.4357  107.1914  H     
29   H        20.1040   12.6648  108.8985  H     
30   H        19.7179   15.1602  111.2265  H     
31   H        17.2954   11.6948  111.3315  H     
32   H        17.5152   11.6276  113.7291  H     
33   H        18.8298   13.3027  114.8867  H     
34   H        19.9379   15.0578  113.6294  H     
35   H        24.0918   14.0260  106.6635  H     
36   H        23.8014   15.5651  104.8323  H     
37   H        19.7978   16.1191  105.8860  H     
38   H        17.6341   12.6994  109.2101  H     
39   H        16.4532   16.9262  108.2272  H     
40   H        14.0686   16.0510  109.4330  H     
41   H        15.3975   17.2728  111.1727  H     
42   H        17.3780   18.7281  111.4645  H     
43   H        17.9446   18.3849  109.7024  H     
44   H        15.8510   19.2987  108.8308  H     
45   H        15.2696   19.6608  110.5885  H     
@<TRIPOS>BOND
     1    1   20 2
     2    2    3 1
     3    2    4 2
     4    2   12 1
     5    3    5 1
     6    4   21 1
     7    5   20 am
     8    5   21 1
     9    6    7 2
    10    6    8 1
    11   21    6 1
    12    7   11 1
    13    8    9 2
    14    9   10 1
    15   10   11 2
    16   12   16 2
    17   12   17 1
    18   13   14 1
    19   13   17 2
    20   14   15 2
    21   15   16 1
    22   15   19 1
    23   17   18 1
    24   20   22 1
    25   22   23 1
    26   22   24 1
    27   24   25 1
    28   24   26 1
    29   25   26 1
    30    3   27 1
    31    3   28 1
    32    4   29 1
    33    7   30 1
    34    8   31 1
    35    9   32 1
    36   10   33 1
    37   11   34 1
    38   13   35 1
    39   14   36 1
    40   16   37 1
    41   21   38 1
    42   22   39 1
    43   23   40 1
    44   24   41 1
    45   25   42 1
    46   25   43 1
    47   26   44 1
    48   26   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7334
  Crash		| -1.0555
  Polar		| 0.0000
  FragIndex	| 1
  FragRMSD	| 0.099

@<TRIPOS>MOLECULE
BindingDB_50181137
 51 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9846   15.3409  105.4555  C     
2    C        21.7497   15.9793  105.2772  C     
3    C        20.6682   15.6672  106.1248  C     
4    C        20.7808   14.7263  107.1905  C     
5    C        22.0658   14.1210  107.3708  C     
6    C        23.1423   14.4273  106.5090  C     
7    C        19.6558   14.4569  108.0181  C     
8    C        18.4444   15.2576  108.0400  C     
9    N        17.5780   14.6515  109.0086  N     
10   C        18.1851   13.4472  109.5121  C     
11   C        19.4666   13.4309  108.8566  C     
12   C        18.3114   13.3879  111.0026  C     
13   C        19.1932   14.2433  111.7153  C     
14   C        19.2752   14.1996  113.1198  C     
15   C        18.4472   13.3266  113.8446  C     
16   C        17.5520   12.4756  113.1643  C     
17   C        17.4977   12.5028  111.7539  C     
18   C        16.3441   15.0911  109.3287  C     
19   C        15.7110   16.3073  108.7829  C     
20   O        15.7014   14.4776  110.1752  O     
21   F        22.3378   13.2919  108.3448  F     
22   F        21.6156   16.8634  104.3300  F     
23   O        16.7262   11.6692  113.8844  O     
24   C        15.9896   17.6794  109.5597  C     
25   O        14.3155   16.0390  108.5831  O     
26   C        16.9192   17.5144  110.8120  C     
27   C        16.6947   18.7023  108.5955  C     
28   C        14.6649   18.3515  110.0700  C     
29   H        23.7762   15.5579  104.8427  H     
30   H        19.7884   16.1528  105.9403  H     
31   H        24.0572   13.9948  106.6462  H     
32   H        18.6782   16.2911  108.3126  H     
33   H        17.9581   15.2220  107.0606  H     
34   H        17.6174   12.5851  109.1378  H     
35   H        20.0980   12.6756  108.9780  H     
36   H        19.7895   14.9028  111.2113  H     
37   H        19.9199   14.8182  113.6173  H     
38   H        18.4909   13.3047  114.8625  H     
39   H        16.8379   11.8806  111.2763  H     
40   H        16.0471   16.4104  107.7493  H     
41   H        15.9275   11.5248  113.3336  H     
42   H        13.9670   15.8061  109.4709  H     
43   H        16.4471   16.8653  111.5499  H     
44   H        17.1323   18.4730  111.2952  H     
45   H        17.8771   17.0722  110.5263  H     
46   H        17.6560   18.3064  108.2574  H     
47   H        16.8815   19.6625  109.0892  H     
48   H        16.0739   18.8892  107.7142  H     
49   H        13.9941   18.5681  109.2353  H     
50   H        14.8618   19.2955  110.5883  H     
51   H        14.1470   17.6808  110.7653  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   21 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 am
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   23 1
    24   18   19 1
    25   18   20 2
    26   19   24 1
    27   19   25 1
    28   24   26 1
    29   24   27 1
    30   24   28 1
    31    1   29 1
    32    3   30 1
    33    6   31 1
    34    8   32 1
    35    8   33 1
    36   10   34 1
    37   11   35 1
    38   13   36 1
    39   14   37 1
    40   15   38 1
    41   17   39 1
    42   19   40 1
    43   23   41 1
    44   25   42 1
    45   26   43 1
    46   26   44 1
    47   26   45 1
    48   27   46 1
    49   27   47 1
    50   27   48 1
    51   28   49 1
    52   28   50 1
    53   28   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1999
  Crash		| -1.1748
  Polar		| 0.9406
  FragIndex	| 1
  FragRMSD	| 0.362

@<TRIPOS>MOLECULE
BindingDB_50181138
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9742   15.3759  105.4880  C     
2    C        21.7340   16.0130  105.3243  C     
3    C        20.6726   15.7137  106.1968  C     
4    C        20.7845   14.7474  107.2493  C     
5    C        22.0703   14.1218  107.3950  C     
6    C        23.1382   14.4351  106.5222  C     
7    C        19.6706   14.4774  108.0921  C     
8    C        18.5542   15.3838  108.2694  C     
9    N        17.6715   14.7489  109.1891  N     
10   C        18.1997   13.4739  109.5948  C     
11   C        19.4314   13.4005  108.8639  C     
12   C        18.3647   13.3425  111.0803  C     
13   C        19.2452   14.1892  111.8018  C     
14   C        19.3025   14.1498  113.2064  C     
15   C        18.4567   13.2796  113.9193  C     
16   C        17.5727   12.4274  113.2259  C     
17   C        17.5411   12.4540  111.8173  C     
18   C        16.5019   15.2570  109.6089  C     
19   C        15.8887   16.5165  109.1517  C     
20   O        15.8397   14.6085  110.4155  O     
21   F        22.3879   13.2619  108.3329  F     
22   F        21.5583   16.8736  104.3555  F     
23   O        16.7105   11.6472  113.9190  O     
24   C        15.9568   17.6378  110.2466  C     
25   C        17.4369   17.9789  110.6018  C     
26   C        15.1977   18.9484  109.8527  C     
27   N        14.5079   16.1971  108.7258  N     
28   H        23.7507   15.6060  104.8615  H     
29   H        19.7895   16.2090  106.0270  H     
30   H        24.0520   13.9894  106.6219  H     
31   H        18.9230   16.3417  108.6641  H     
32   H        18.0370   15.5220  107.3105  H     
33   H        17.5490   12.6817  109.2021  H     
34   H        19.9913   12.5793  108.9011  H     
35   H        19.8329   14.8641  111.3027  H     
36   H        19.9221   14.7867  113.7116  H     
37   H        18.4913   13.2554  114.9378  H     
38   H        16.8720   11.8482  111.3250  H     
39   H        16.3752   16.8955  108.2532  H     
40   H        15.9223   11.5179  113.3449  H     
41   H        15.4744   17.2783  111.1663  H     
42   H        17.9593   17.0810  110.9541  H     
43   H        17.4841   18.7267  111.3857  H     
44   H        17.9567   18.3711  109.7194  H     
45   H        15.5443   19.3281  108.8775  H     
46   H        15.3392   19.7237  110.5992  H     
47   H        14.1221   18.7369  109.7767  H     
48   H        14.5233   15.4277  108.0594  H     
49   H        14.0950   17.0260  108.2930  H     
50   H        13.9562   15.9274  109.5548  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   21 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 am
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   23 1
    24   18   19 1
    25   18   20 2
    26   19   24 1
    27   19   27 1
    28   24   25 1
    29   24   26 1
    30    1   28 1
    31    3   29 1
    32    6   30 1
    33    8   31 1
    34    8   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   14   36 1
    39   15   37 1
    40   17   38 1
    41   19   39 1
    42   23   40 1
    43   24   41 1
    44   25   42 1
    45   25   43 1
    46   25   44 1
    47   26   45 1
    48   26   46 1
    49   26   47 1
    50   27   48 1
    51   27   49 1
    52   27   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6680
  Crash		| -1.0567
  Polar		| 0.9454
  FragIndex	| 1
  FragRMSD	| 0.212

@<TRIPOS>MOLECULE
BindingDB_50181139
 48 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9998   15.6402  105.7671  C     
2    C        21.7898   16.3410  105.7011  C     
3    C        20.6941   15.9231  106.4785  C     
4    C        20.7497   14.7844  107.3359  C     
5    C        21.9805   14.0493  107.3314  C     
6    C        23.0905   14.4783  106.5618  C     
7    C        19.6153   14.4547  108.1337  C     
8    C        18.4691   15.3268  108.2866  C     
9    N        17.5581   14.6506  109.1396  N     
10   C        18.1371   13.4206  109.5986  C     
11   C        19.3931   13.3724  108.8895  C     
12   C        18.3146   13.3867  111.0807  C     
13   C        19.1651   14.3021  111.7507  C     
14   C        19.2790   14.2825  113.1500  C     
15   C        18.5119   13.3826  113.9121  C     
16   C        17.6007   12.5227  113.2713  C     
17   C        17.5301   12.4983  111.8644  C     
18   C        16.3442   15.1161  109.4770  C     
19   C        15.7530   16.3875  109.0222  C     
20   O        15.6681   14.4582  110.2638  O     
21   F        22.1658   12.9491  108.0027  F     
22   F        21.7089   17.4064  104.9518  F     
23   O        16.7695   11.7439  114.0069  O     
24   C        15.7548   17.4198  110.1778  C     
25   N        14.3677   16.1927  108.5633  N     
26   C        16.9807   18.3414  110.3524  C     
27   C        15.6636   18.9184  109.8107  C     
28   H        23.8038   15.9412  105.2246  H     
29   H        19.8530   16.4954  106.4124  H     
30   H        23.9694   13.9640  106.5781  H     
31   H        18.7714   16.2803  108.7399  H     
32   H        18.0193   15.4953  107.3033  H     
33   H        17.5276   12.5794  109.2422  H     
34   H        20.0112   12.5928  108.9807  H     
35   H        19.7057   14.9897  111.2154  H     
36   H        19.9304   14.9160  113.6171  H     
37   H        18.5959   13.3802  114.9271  H     
38   H        16.8623   11.8709  111.4177  H     
39   H        16.2947   16.7837  108.1646  H     
40   H        15.9656   11.6045  113.4478  H     
41   H        15.2381   17.1726  111.1033  H     
42   H        14.3518   15.5208  107.7870  H     
43   H        13.9895   17.0860  108.2352  H     
44   H        13.7947   15.8438  109.3267  H     
45   H        17.2224   18.6522  111.3688  H     
46   H        17.7754   18.2758  109.6127  H     
47   H        15.6628   19.1645  108.7503  H     
48   H        15.0957   19.5416  110.5013  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   21 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 am
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   23 1
    24   18   19 1
    25   18   20 2
    26   19   24 1
    27   19   25 1
    28   24   26 1
    29   24   27 1
    30   26   27 1
    31    1   28 1
    32    3   29 1
    33    6   30 1
    34    8   31 1
    35    8   32 1
    36   10   33 1
    37   11   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   17   38 1
    42   19   39 1
    43   23   40 1
    44   24   41 1
    45   25   42 1
    46   25   43 1
    47   25   44 1
    48   26   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1459
  Crash		| -0.9125
  Polar		| 0.8158
  FragIndex	| 1
  FragRMSD	| 0.334

@<TRIPOS>MOLECULE
BindingDB_50181140
 47 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9880   15.2793  105.4825  C     
2    C        21.7608   15.9131  105.2429  C     
3    C        20.6569   15.6353  106.0717  C     
4    C        20.7422   14.7414  107.1799  C     
5    C        22.0117   14.1306  107.4074  C     
6    C        23.1111   14.3947  106.5628  C     
7    C        19.6134   14.5444  108.0263  C     
8    C        18.5147   15.4765  108.1331  C     
9    N        17.6271   14.9516  109.1272  N     
10   C        18.1216   13.6633  109.5655  C     
11   C        19.3640   13.5179  108.8476  C     
12   C        18.3016   13.5338  111.0491  C     
13   C        19.2372   14.3242  111.7614  C     
14   C        19.3818   14.1852  113.1570  C     
15   C        18.5788   13.2754  113.8620  C     
16   C        17.6066   12.5159  113.1816  C     
17   C        17.4822   12.6404  111.7813  C     
18   C        16.4373   15.4816  109.5185  C     
19   C        15.7809   16.7990  109.2457  C     
20   O        15.7623   14.7521  110.2396  O     
21   F        22.2527   13.3529  108.4302  F     
22   F        21.6541   16.7713  104.2648  F     
23   O        16.7973   11.6863  113.8867  O     
24   C        16.5059   17.7875  108.2624  C     
25   C        14.3401   16.5554  108.6677  C     
26   C        15.6469   17.5788  110.6020  C     
27   H        23.7921   15.4725  104.8834  H     
28   H        19.7810   16.1117  105.8409  H     
29   H        24.0164   13.9587  106.7408  H     
30   H        18.9035   16.4579  108.4088  H     
31   H        17.9883   15.5230  107.1762  H     
32   H        17.4424   12.8903  109.1829  H     
33   H        19.9120   12.6929  108.9157  H     
34   H        19.8280   14.9994  111.2691  H     
35   H        20.0723   14.7516  113.6594  H     
36   H        18.6835   13.1793  114.8754  H     
37   H        16.7696   12.0863  111.3013  H     
38   H        15.9878   11.5484  113.3417  H     
39   H        17.5163   18.0154  108.6222  H     
40   H        15.9391   18.7322  108.1703  H     
41   H        16.5633   17.3588  107.2551  H     
42   H        14.3904   15.9529  107.7603  H     
43   H        13.8489   17.5001  108.4231  H     
44   H        13.7038   16.0359  109.3877  H     
45   H        15.0876   17.0066  111.3468  H     
46   H        15.1157   18.5254  110.4600  H     
47   H        16.6336   17.7990  111.0222  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   21 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 am
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   23 1
    24   18   19 1
    25   18   20 2
    26   19   24 1
    27   19   25 1
    28   19   26 1
    29    1   27 1
    30    3   28 1
    31    6   29 1
    32    8   30 1
    33    8   31 1
    34   10   32 1
    35   11   33 1
    36   13   34 1
    37   14   35 1
    38   15   36 1
    39   17   37 1
    40   23   38 1
    41   24   39 1
    42   24   40 1
    43   24   41 1
    44   25   42 1
    45   25   43 1
    46   25   44 1
    47   26   45 1
    48   26   46 1
    49   26   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5907
  Crash		| -0.9476
  Polar		| 0.8686
  FragIndex	| 1
  FragRMSD	| 0.269

@<TRIPOS>MOLECULE
BindingDB_50181141
 46 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9842   15.4537  105.6201  C     
2    C        21.7281   16.0348  105.4026  C     
3    C        20.6266   15.6577  106.1973  C     
4    C        20.7404   14.6959  107.2487  C     
5    C        22.0340   14.1231  107.4547  C     
6    C        23.1339   14.4922  106.6360  C     
7    C        19.6216   14.4144  108.0602  C     
8    C        18.4926   15.3121  108.2182  C     
9    N        17.6093   14.6827  109.1432  N     
10   C        18.1516   13.4224  109.5717  C     
11   C        19.4095   13.3521  108.8508  C     
12   C        18.3693   13.2978  111.0361  C     
13   C        19.2416   14.1791  111.7353  C     
14   C        19.3635   14.1103  113.1334  C     
15   C        18.5796   13.1938  113.8727  C     
16   C        17.6563   12.3613  113.2026  C     
17   C        17.6063   12.3709  111.7963  C     
18   C        16.4172   15.1650  109.5408  C     
19   C        15.8106   16.4428  109.1183  C     
20   O        15.7360   14.4956  110.3155  O     
21   F        22.3203   13.2982  108.4370  F     
22   F        21.5560   16.9284  104.4605  F     
23   O        16.7862   11.6108  113.9250  O     
24   C        15.9458   17.5230  110.2299  C     
25   O        14.4210   16.2426  108.8153  O     
26   C        17.2404   18.3368  110.3048  C     
27   C        15.9411   19.0082  109.8397  C     
28   H        23.7805   15.7196  105.0473  H     
29   H        19.7348   16.1040  105.9824  H     
30   H        24.0565   14.0769  106.7874  H     
31   H        18.8274   16.2772  108.6120  H     
32   H        17.9705   15.4344  107.2610  H     
33   H        17.5211   12.6209  109.1768  H     
34   H        20.0225   12.5575  108.9081  H     
35   H        19.7672   14.9043  111.2430  H     
36   H        19.9974   14.7566  113.6260  H     
37   H        18.6669   13.1536  114.8837  H     
38   H        16.9650   11.7288  111.3166  H     
39   H        16.2713   16.8097  108.2024  H     
40   H        16.0069   11.4334  113.3438  H     
41   H        15.5195   17.3040  111.2188  H     
42   H        14.0441   17.1544  108.6498  H     
43   H        17.5736   18.6069  111.3122  H     
44   H        17.9876   18.2228  109.5126  H     
45   H        15.8660   19.2267  108.7765  H     
46   H        15.4566   19.6733  110.5547  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    2   22 1
     5    3    4 2
     6    4    5 1
     7    4    7 1
     8    5    6 2
     9    5   21 1
    10    7    8 1
    11    7   11 2
    12    8    9 1
    13    9   10 1
    14    9   18 am
    15   10   11 1
    16   10   12 1
    17   12   13 2
    18   12   17 1
    19   13   14 1
    20   14   15 2
    21   15   16 1
    22   16   17 2
    23   16   23 1
    24   18   19 1
    25   18   20 2
    26   19   24 1
    27   19   25 1
    28   24   26 1
    29   24   27 1
    30   26   27 1
    31    1   28 1
    32    3   29 1
    33    6   30 1
    34    8   31 1
    35    8   32 1
    36   10   33 1
    37   11   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   17   38 1
    42   19   39 1
    43   23   40 1
    44   24   41 1
    45   25   42 1
    46   26   43 1
    47   26   44 1
    48   27   45 1
    49   27   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1951
  Crash		| -1.1236
  Polar		| 0.9073
  FragIndex	| 1
  FragRMSD	| 0.210