@<TRIPOS>MOLECULE
BindingDB_17285
 62 66 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.9485   29.8255   17.0206  C     
2    C        35.3009   31.1519   17.3241  C     
3    C        34.8791   32.2303   16.5138  C     
4    C        34.0965   31.9069   15.3752  C     
5    C        34.1408   29.5018   15.9010  C     
6    C        33.7367   30.5765   15.0561  C     
7    C        32.8855   30.3699   13.8469  C     
8    C        32.6571   28.8904   13.4386  C     
9    C        32.4853   27.9914   14.6949  C     
10   C        33.8035   28.0736   15.5512  C     
11   C        33.3247   25.6214   16.3606  C     
12   C        33.7724   27.0620   16.7519  C     
13   C        32.1414   26.5076   14.3354  C     
14   C        30.8875   26.2136   13.4898  C     
15   C        30.5908   24.7123   13.7361  C     
16   C        35.2102   33.5575   16.8131  C     
17   N        35.8744   33.9275   17.8931  N     
18   O        34.8787   34.4806   16.0840  O     
19   C        31.5212   24.2155   14.9003  C     
20   C        30.7074   22.0546   15.9781  C     
21   C        32.6908   23.3196   14.3473  C     
22   C        32.2065   21.8932   13.9670  C     
23   O        30.7342   23.4066   15.8079  O     
24   C        31.5508   21.1252   15.1702  C     
25   C        30.6603   19.9600   14.6288  C     
26   C        32.6543   20.5262   16.0999  C     
27   C        31.9633   25.5818   15.5825  C     
28   C        30.8224   26.0510   16.5770  C     
29   O        29.9156   21.5834   16.9682  O     
30   H        35.3079   29.0968   17.6359  H     
31   H        35.8842   31.3137   18.1494  H     
32   H        33.7745   32.6593   14.7568  H     
33   H        31.9084   30.8321   14.0411  H     
34   H        33.3299   30.8934   12.9895  H     
35   H        31.7690   28.8390   12.8003  H     
36   H        33.5116   28.5471   12.8465  H     
37   H        31.6550   28.4100   15.2670  H     
38   H        34.6283   27.7402   14.9127  H     
39   H        34.1286   25.2161   15.7429  H     
40   H        33.2620   24.9989   17.2583  H     
41   H        34.7758   26.9608   17.1710  H     
42   H        33.1324   27.4501   17.5454  H     
43   H        32.9935   26.1458   13.7451  H     
44   H        30.0499   26.8335   13.8210  H     
45   H        31.0653   26.4126   12.4301  H     
46   H        29.5363   24.5917   14.0010  H     
47   H        30.7535   24.1589   12.8089  H     
48   H        36.0416   34.8685   18.0528  H     
49   H        36.2059   33.2717   18.5216  H     
50   H        33.1635   23.7864   13.4809  H     
51   H        33.4587   23.1925   15.1084  H     
52   H        31.4919   21.9782   13.1454  H     
53   H        33.0582   21.3271   13.5777  H     
54   H        30.2347   19.3755   15.4490  H     
55   H        31.2493   19.2832   14.0072  H     
56   H        29.8353   20.3463   14.0257  H     
57   H        33.2949   21.3096   16.5096  H     
58   H        33.2885   19.8305   15.5455  H     
59   H        32.2119   19.9839   16.9396  H     
60   H        30.7914   25.3990   17.4529  H     
61   H        29.8363   26.0195   16.1125  H     
62   H        30.9628   27.0654   16.9442  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    3    4 1
     5    3   16 1
     6    4    6 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13    9   13 1
    14   10   12 1
    15   11   12 1
    16   11   27 1
    17   13   14 1
    18   13   27 1
    19   14   15 1
    20   15   19 1
    21   16   17 am
    22   16   18 2
    23   19   21 1
    24   19   23 1
    25   19   27 1
    26   20   23 1
    27   20   24 1
    28   20   29 2
    29   21   22 1
    30   22   24 1
    31   24   25 1
    32   24   26 1
    33   27   28 1
    34    1   30 1
    35    2   31 1
    36    4   32 1
    37    7   33 1
    38    7   34 1
    39    8   35 1
    40    8   36 1
    41    9   37 1
    42   10   38 1
    43   11   39 1
    44   11   40 1
    45   12   41 1
    46   12   42 1
    47   13   43 1
    48   14   44 1
    49   14   45 1
    50   15   46 1
    51   15   47 1
    52   17   48 1
    53   17   49 1
    54   21   50 1
    55   21   51 1
    56   22   52 1
    57   22   53 1
    58   25   54 1
    59   25   55 1
    60   25   56 1
    61   26   57 1
    62   26   58 1
    63   26   59 1
    64   28   60 1
    65   28   61 1
    66   28   62 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8010
  Crash		| -0.4755
  Polar		| 1.2270
  FragIndex	| 1
  FragRMSD	| 0.121

@<TRIPOS>MOLECULE
BindingDB_17286
 75 79 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.6945   30.1662   16.2720  C     
2    C        35.0420   31.5284   16.4579  C     
3    C        34.2834   32.5025   15.7626  C     
4    C        33.2786   32.1025   14.8639  C     
5    C        33.6844   29.7383   15.3742  C     
6    C        32.9836   30.7435   14.6421  C     
7    C        31.8858   30.4449   13.6856  C     
8    C        31.6957   28.9520   13.3391  C     
9    C        31.9449   28.0600   14.5847  C     
10   C        33.4224   28.2810   15.0873  C     
11   C        33.3934   25.7900   15.9386  C     
12   C        33.7995   27.2683   16.2275  C     
13   C        31.6704   26.5515   14.2908  C     
14   C        30.2819   26.1463   13.7544  C     
15   C        30.1742   24.6333   14.0534  C     
16   C        31.4006   24.2219   14.9452  C     
17   C        30.9954   22.0117   16.1331  C     
18   C        32.4679   23.4235   14.1099  C     
19   C        32.0431   21.9532   13.8590  C     
20   O        30.8863   23.3568   15.9850  O     
21   C        31.7613   21.1574   15.1838  C     
22   C        30.9308   19.8788   14.8483  C     
23   C        33.0980   20.7243   15.8658  C     
24   C        31.8856   25.6199   15.5260  C     
25   C        30.9919   25.9955   16.7798  C     
26   O        30.3789   21.4699   17.2105  O     
27   O        34.5228   33.8541   15.8763  O     
28   C        33.5784   34.5521   16.7279  C     
29   C        33.1737   35.8857   16.0617  C     
30   O        32.8607   35.6514   14.6749  O     
31   C        32.3405   36.7849   13.9646  C     
32   C        36.1538   31.8821   17.2721  C     
33   O        36.6077   33.1582   17.3444  O     
34   O        36.8580   30.9260   17.9256  O     
35   N        37.9915   31.1503   18.6380  N     
36   H        35.2187   29.4700   16.7892  H     
37   H        32.7411   32.8224   14.3649  H     
38   H        30.9560   30.8186   14.1272  H     
39   H        32.0501   30.9901   12.7498  H     
40   H        30.6762   28.8111   12.9658  H     
41   H        32.3847   28.6736   12.5355  H     
42   H        31.2492   28.3962   15.3556  H     
43   H        34.0848   28.0301   14.2503  H     
44   H        34.0463   25.4537   15.1307  H     
45   H        33.6138   25.1679   16.8117  H     
46   H        34.8849   27.2639   16.3619  H     
47   H        33.3602   27.5948   17.1708  H     
48   H        32.3854   26.2682   13.5058  H     
49   H        29.4946   26.7029   14.2738  H     
50   H        30.1984   26.3449   12.6810  H     
51   H        29.2308   24.4456   14.5733  H     
52   H        30.1366   24.0790   13.1146  H     
53   H        32.6524   23.9134   13.1525  H     
54   H        33.4152   23.3840   14.6429  H     
55   H        31.1471   21.9563   13.2322  H     
56   H        32.8248   21.4510   13.2815  H     
57   H        30.7879   19.2528   15.7353  H     
58   H        31.4377   19.2752   14.0909  H     
59   H        29.9405   20.1471   14.4653  H     
60   H        33.6943   21.5913   16.1486  H     
61   H        33.6911   20.1097   15.1857  H     
62   H        32.9084   20.1399   16.7686  H     
63   H        31.2326   25.3432   17.6225  H     
64   H        29.9267   25.8814   16.5704  H     
65   H        31.1360   27.0184   17.1229  H     
66   H        32.6592   33.9863   16.9500  H     
67   H        34.0740   34.7669   17.6778  H     
68   H        32.3046   36.2991   16.5890  H     
69   H        34.0126   36.5867   16.1349  H     
70   H        31.3101   36.9714   14.2594  H     
71   H        32.3631   36.5572   12.9006  H     
72   H        32.9393   37.6787   14.1326  H     
73   H        38.7260   31.4885   18.0096  H     
74   H        38.2934   30.2771   19.0762  H     
75   H        37.8162   31.8449   19.3677  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    2   32 1
     5    3    4 1
     6    3   27 1
     7    4    6 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    9   10 1
    14    9   13 1
    15   10   12 1
    16   11   12 1
    17   11   24 1
    18   13   14 1
    19   13   24 1
    20   14   15 1
    21   15   16 1
    22   16   18 1
    23   16   20 1
    24   16   24 1
    25   17   20 1
    26   17   21 1
    27   17   26 2
    28   18   19 1
    29   19   21 1
    30   21   22 1
    31   21   23 1
    32   24   25 1
    33   27   28 1
    34   28   29 1
    35   29   30 1
    36   30   31 1
    37   32   33 2
    38   32   34 1
    39   34   35 1
    40    1   36 1
    41    4   37 1
    42    7   38 1
    43    7   39 1
    44    8   40 1
    45    8   41 1
    46    9   42 1
    47   10   43 1
    48   11   44 1
    49   11   45 1
    50   12   46 1
    51   12   47 1
    52   13   48 1
    53   14   49 1
    54   14   50 1
    55   15   51 1
    56   15   52 1
    57   18   53 1
    58   18   54 1
    59   19   55 1
    60   19   56 1
    61   22   57 1
    62   22   58 1
    63   22   59 1
    64   23   60 1
    65   23   61 1
    66   23   62 1
    67   25   63 1
    68   25   64 1
    69   25   65 1
    70   28   66 1
    71   28   67 1
    72   29   68 1
    73   29   69 1
    74   31   70 1
    75   31   71 1
    76   31   72 1
    77   35   73 1
    78   35   74 1
    79   35   75 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.3366
  Crash		| -2.2701
  Polar		| 3.2772
  FragIndex	| 1
  FragRMSD	| 0.656

@<TRIPOS>MOLECULE
BindingDB_17287
 70 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.2849   30.1271   16.7977  C     
2    C        34.4462   31.5241   16.9593  C     
3    C        34.1450   32.3925   15.8883  C     
4    C        33.7088   31.8519   14.6719  C     
5    C        33.8064   29.5737   15.5824  C     
6    C        33.5378   30.4651   14.5065  C     
7    C        33.0000   29.9293   13.2272  C     
8    C        31.8441   28.9265   13.4804  C     
9    C        32.0540   27.9935   14.7329  C     
10   C        33.4975   28.1151   15.3632  C     
11   C        33.2691   25.6766   16.2533  C     
12   C        33.6773   27.1501   16.5810  C     
13   C        31.7505   26.4895   14.4223  C     
14   C        30.4145   26.1313   13.7504  C     
15   C        30.3015   24.6023   13.9476  C     
16   C        31.3728   24.1599   15.0137  C     
17   C        30.6940   21.9581   16.0791  C     
18   C        32.5328   23.3229   14.3637  C     
19   C        32.0696   21.8952   13.9648  C     
20   O        30.6994   23.3134   15.9731  O     
21   C        31.4657   21.0731   15.1634  C     
22   C        30.5155   19.9692   14.5994  C     
23   C        32.6050   20.3929   15.9930  C     
24   C        31.8138   25.5452   15.6661  C     
25   C        30.7919   25.9084   16.8204  C     
26   O        29.9816   21.4386   17.1060  O     
27   O        34.2156   33.7603   15.9490  O     
28   C        33.0302   34.3871   16.4963  C     
29   C        32.8835   35.8122   15.9123  C     
30   O        32.6454   35.7161   14.4938  O     
31   C        32.1499   36.9203   13.8809  C     
32   C        34.8135   32.0005   18.1138  C     
33   N        35.1151   32.4286   19.1370  N     
34   H        34.4822   29.5111   17.5870  H     
35   H        33.4759   32.4860   13.9076  H     
36   H        32.6504   30.7204   12.5565  H     
37   H        33.7986   29.3965   12.7147  H     
38   H        30.9147   29.4923   13.6123  H     
39   H        31.7267   28.3427   12.5646  H     
40   H        31.3421   28.3375   15.4856  H     
41   H        34.2182   27.7717   14.6090  H     
42   H        34.0041   25.3101   15.5301  H     
43   H        33.3664   25.0592   17.1527  H     
44   H        34.7285   27.1470   16.8829  H     
45   H        33.0935   27.5096   17.4286  H     
46   H        32.5304   26.1864   13.7103  H     
47   H        29.5864   26.6534   14.2397  H     
48   H        30.4096   26.3884   12.6895  H     
49   H        29.2846   24.3598   14.2768  H     
50   H        30.4532   24.1135   12.9832  H     
51   H        32.9332   23.8335   13.4872  H     
52   H        33.3469   23.1968   15.0776  H     
53   H        31.3287   21.9891   13.1671  H     
54   H        32.9202   21.3609   13.5291  H     
55   H        30.1331   19.3290   15.3975  H     
56   H        31.0464   19.3383   13.8848  H     
57   H        29.6617   20.4198   14.0873  H     
58   H        33.2733   21.1394   16.4273  H     
59   H        33.2027   19.7311   15.3619  H     
60   H        32.1933   19.7957   16.8098  H     
61   H        30.9418   25.2494   17.6775  H     
62   H        29.7557   25.7926   16.5023  H     
63   H        30.8961   26.9273   17.1855  H     
64   H        32.1032   33.8441   16.2875  H     
65   H        33.1410   34.4496   17.5809  H     
66   H        32.0415   36.2909   16.4279  H     
67   H        33.7873   36.3864   16.1065  H     
68   H        31.1458   37.1504   14.2589  H     
69   H        32.0850   36.7509   12.8037  H     
70   H        32.8158   37.7701   14.0637  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 2
     3    2    3 2
     4    2   32 1
     5    3    4 1
     6    3   27 1
     7    4    6 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    9   10 1
    14    9   13 1
    15   10   12 1
    16   11   12 1
    17   11   24 1
    18   13   14 1
    19   13   24 1
    20   14   15 1
    21   15   16 1
    22   16   18 1
    23   16   20 1
    24   16   24 1
    25   17   20 1
    26   17   21 1
    27   17   26 2
    28   18   19 1
    29   19   21 1
    30   21   22 1
    31   21   23 1
    32   24   25 1
    33   27   28 1
    34   28   29 1
    35   29   30 1
    36   30   31 1
    37   32   33 3
    38    1   34 1
    39    4   35 1
    40    7   36 1
    41    7   37 1
    42    8   38 1
    43    8   39 1
    44    9   40 1
    45   10   41 1
    46   11   42 1
    47   11   43 1
    48   12   44 1
    49   12   45 1
    50   13   46 1
    51   14   47 1
    52   14   48 1
    53   15   49 1
    54   15   50 1
    55   18   51 1
    56   18   52 1
    57   19   53 1
    58   19   54 1
    59   22   55 1
    60   22   56 1
    61   22   57 1
    62   23   58 1
    63   23   59 1
    64   23   60 1
    65   25   61 1
    66   25   62 1
    67   25   63 1
    68   28   64 1
    69   28   65 1
    70   29   66 1
    71   29   67 1
    72   31   68 1
    73   31   69 1
    74   31   70 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 12.1832
  Crash		| -1.4191
  Polar		| 2.9317
  FragIndex	| 1
  FragRMSD	| 0.677

@<TRIPOS>MOLECULE
BindingDB_50267362
 53 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.6581   24.2140   14.9901  C     
2    C        32.8839   23.3454   14.5105  C     
3    C        32.4670   21.9014   14.1239  C     
4    C        31.7982   21.1753   15.3187  C     
5    C        30.8674   22.0482   16.0594  C     
6    O        30.8485   23.3970   15.8748  O     
7    C        35.2082   31.3101   17.3211  C     
8    C        34.7234   32.3298   16.4876  C     
9    C        33.9712   31.9890   15.3533  C     
10   C        34.9171   29.9663   17.0294  C     
11   C        34.1109   29.5961   15.9189  C     
12   C        33.6699   30.6398   15.0491  C     
13   C        32.8388   30.3801   13.8426  C     
14   C        32.6751   28.8883   13.4585  C     
15   C        33.8055   28.1477   15.6107  C     
16   C        32.5072   28.0116   14.7295  C     
17   C        33.3543   25.7135   16.4861  C     
18   C        33.7494   27.1782   16.8462  C     
19   C        32.0236   25.6065   15.6592  C     
20   C        32.2163   26.5113   14.3968  C     
21   C        31.0051   26.1597   13.5106  C     
22   C        30.7615   24.6525   13.7750  C     
23   C        30.8309   26.0558   16.5987  C     
24   O        34.9956   33.6337   16.7430  O     
25   O        30.0430   21.5109   16.9863  O     
26   H        33.3988   23.8173   13.6695  H     
27   H        33.6032   23.2364   15.3234  H     
28   H        31.7755   21.9233   13.2764  H     
29   H        33.3496   21.3396   13.8056  H     
30   H        31.2560   20.3037   14.9488  H     
31   H        32.5673   20.8296   16.0147  H     
32   H        35.7797   31.5358   18.1373  H     
33   H        33.6340   32.7394   14.7451  H     
34   H        35.3096   29.2570   17.6531  H     
35   H        31.8447   30.8008   14.0252  H     
36   H        33.2650   30.9027   12.9816  H     
37   H        31.8038   28.7884   12.8054  H     
38   H        33.5526   28.5579   12.8951  H     
39   H        34.6525   27.8057   15.0084  H     
40   H        31.6531   28.4120   15.2821  H     
41   H        34.1933   25.3093   15.9159  H     
42   H        33.2731   25.1212   17.4016  H     
43   H        34.7368   27.1198   17.3108  H     
44   H        33.0663   27.5811   17.5968  H     
45   H        33.0983   26.1643   13.8417  H     
46   H        30.1327   26.7502   13.8040  H     
47   H        31.2147   26.3473   12.4537  H     
48   H        30.9881   24.0913   12.8638  H     
49   H        29.7007   24.4909   13.9907  H     
50   H        29.8656   25.9848   16.0950  H     
51   H        30.9242   27.0791   16.9543  H     
52   H        30.7843   25.4165   17.4825  H     
53   H        34.7542   33.7785   17.6963  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    5    6 1
     9    5   25 2
    10    7    8 2
    11    7   10 1
    12    8    9 1
    13    8   24 1
    14    9   12 2
    15   10   11 2
    16   11   12 1
    17   11   15 1
    18   12   13 1
    19   13   14 1
    20   14   16 1
    21   15   16 1
    22   15   18 1
    23   16   20 1
    24   17   18 1
    25   17   19 1
    26   19   20 1
    27   19   23 1
    28   20   21 1
    29   21   22 1
    30    2   26 1
    31    2   27 1
    32    3   28 1
    33    3   29 1
    34    4   30 1
    35    4   31 1
    36    7   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
    57   24   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3430
  Crash		| -0.3497
  Polar		| 1.1196
  FragIndex	| 1
  FragRMSD	| 0.089

@<TRIPOS>MOLECULE
BindingDB_50267365
 59 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.2511   24.4858   14.8104  C     
2    C        32.3314   23.5324   14.1534  C     
3    C        32.8468   22.4285   15.1131  C     
4    C        31.6958   21.5652   15.7092  C     
5    C        30.6297   22.4593   16.2156  C     
6    O        30.4644   23.7224   15.7551  O     
7    C        35.4358   31.1550   17.3026  C     
8    C        35.0519   32.2373   16.5003  C     
9    C        34.2069   32.0253   15.4008  C     
10   C        34.9826   29.8607   16.9945  C     
11   C        34.1238   29.6133   15.8881  C     
12   C        33.7604   30.7264   15.0690  C     
13   C        32.8611   30.5908   13.8848  C     
14   C        32.5380   29.1365   13.4555  C     
15   C        33.7146   28.2103   15.5068  C     
16   C        32.3642   28.2135   14.6925  C     
17   C        33.1503   25.7556   16.2652  C     
18   C        33.6845   27.1606   16.6738  C     
19   C        31.7686   25.8070   15.5242  C     
20   C        31.9401   26.7604   14.3014  C     
21   C        30.6502   26.5464   13.4873  C     
22   C        30.2812   25.0619   13.7199  C     
23   C        30.6891   26.3101   16.5768  C     
24   O        35.4934   33.4839   16.7744  O     
25   O        29.7477   22.0109   17.1378  O     
26   C        31.0931   20.5545   14.8107  C     
27   O        29.9873   19.8867   15.2455  O     
28   C        29.3058   18.8561   14.5192  C     
29   O        31.6708   20.2288   13.6164  O     
30   H        31.9036   23.0052   13.2954  H     
31   H        33.1847   24.0923   13.7654  H     
32   H        33.5589   21.7864   14.5924  H     
33   H        33.3898   22.9037   15.9348  H     
34   H        32.1060   21.0134   16.5644  H     
35   H        36.0647   31.3053   18.0955  H     
36   H        33.9278   32.8240   14.8203  H     
37   H        35.3141   29.1040   17.5962  H     
38   H        31.9234   31.1008   14.1231  H     
39   H        33.3094   31.1039   13.0282  H     
40   H        31.6263   29.1489   12.8519  H     
41   H        33.3502   28.7607   12.8234  H     
42   H        34.4987   27.8586   14.8243  H     
43   H        31.5723   28.6565   15.3032  H     
44   H        33.9077   25.3044   15.6230  H     
45   H        33.0703   25.1275   17.1563  H     
46   H        34.7018   27.0018   17.0440  H     
47   H        33.0989   27.5555   17.5093  H     
48   H        32.7573   26.3890   13.6708  H     
49   H        29.8539   27.2043   13.8457  H     
50   H        30.8164   26.7505   12.4298  H     
51   H        30.3351   24.5152   12.7753  H     
52   H        29.2492   24.9973   14.0669  H     
53   H        29.6856   26.3399   16.1490  H     
54   H        30.8932   27.3054   16.9670  H     
55   H        30.6564   25.6368   17.4377  H     
56   H        36.4745   33.4422   16.6550  H     
57   H        28.9819   19.2257   13.5328  H     
58   H        28.4174   18.5553   15.0840  H     
59   H        29.9666   17.9840   14.3985  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   26 1
     9    5    6 1
    10    5   25 2
    11    7    8 2
    12    7   10 1
    13    8    9 1
    14    8   24 1
    15    9   12 2
    16   10   11 2
    17   11   12 1
    18   11   15 1
    19   12   13 1
    20   13   14 1
    21   14   16 1
    22   15   16 1
    23   15   18 1
    24   16   20 1
    25   17   18 1
    26   17   19 1
    27   19   20 1
    28   19   23 1
    29   20   21 1
    30   21   22 1
    31   26   27 1
    32   26   29 2
    33   27   28 1
    34    2   30 1
    35    2   31 1
    36    3   32 1
    37    3   33 1
    38    4   34 1
    39    7   35 1
    40    9   36 1
    41   10   37 1
    42   13   38 1
    43   13   39 1
    44   14   40 1
    45   14   41 1
    46   15   42 1
    47   16   43 1
    48   17   44 1
    49   17   45 1
    50   18   46 1
    51   18   47 1
    52   20   48 1
    53   21   49 1
    54   21   50 1
    55   22   51 1
    56   22   52 1
    57   23   53 1
    58   23   54 1
    59   23   55 1
    60   24   56 1
    61   28   57 1
    62   28   58 1
    63   28   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3211
  Crash		| -1.0888
  Polar		| 0.7525
  FragIndex	| 1
  FragRMSD	| 0.486

@<TRIPOS>MOLECULE
BindingDB_50267366
 51 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.7086   24.1931   15.1727  C     
2    C        32.9263   23.2835   14.7413  C     
3    C        32.5027   21.9210   14.4338  C     
4    C        31.5237   21.3216   15.1349  C     
5    C        30.7899   22.0439   16.0558  C     
6    O        30.9188   23.4015   16.0997  O     
7    C        35.2167   31.3790   17.2071  C     
8    C        34.7411   32.3622   16.3246  C     
9    C        33.9774   31.9726   15.2114  C     
10   C        34.9244   30.0281   16.9764  C     
11   C        34.1310   29.6072   15.8751  C     
12   C        33.6867   30.6110   14.9618  C     
13   C        32.8683   30.2978   13.7554  C     
14   C        32.7215   28.7904   13.4299  C     
15   C        33.8353   28.1457   15.6203  C     
16   C        32.5450   27.9689   14.7344  C     
17   C        33.3777   25.7529   16.6068  C     
18   C        33.7721   27.2322   16.8959  C     
19   C        32.0569   25.6162   15.7736  C     
20   C        32.2628   26.4522   14.4658  C     
21   C        31.0638   26.0466   13.5844  C     
22   C        30.8189   24.5550   13.9276  C     
23   C        30.8499   26.1016   16.6766  C     
24   O        35.0383   33.6779   16.4918  O     
25   O        29.9702   21.4324   16.9421  O     
26   H        33.4631   23.7114   13.8912  H     
27   H        33.6292   23.1848   15.5703  H     
28   H        33.0258   21.3906   13.7748  H     
29   H        31.3298   20.3567   14.9901  H     
30   H        35.7886   31.6462   18.0092  H     
31   H        33.6398   32.6952   14.5695  H     
32   H        35.3266   29.3485   17.6244  H     
33   H        31.8713   30.7164   13.9094  H     
34   H        33.3013   30.7897   12.8825  H     
35   H        31.8584   28.6564   12.7705  H     
36   H        33.6078   28.4438   12.8898  H     
37   H        34.6880   27.7808   15.0405  H     
38   H        31.6853   28.3869   15.2612  H     
39   H        34.2185   25.3129   16.0653  H     
40   H        33.2807   25.2082   17.5508  H     
41   H        34.7575   27.1954   17.3697  H     
42   H        33.0839   27.6709   17.6232  H     
43   H        33.1533   26.0801   13.9412  H     
44   H        30.1866   26.6498   13.8303  H     
45   H        31.2865   26.1744   12.5225  H     
46   H        31.0538   23.9326   13.0569  H     
47   H        29.7565   24.4063   14.1513  H     
48   H        29.8929   26.0085   16.1620  H     
49   H        30.9411   27.1391   16.9917  H     
50   H        30.7928   25.4978   17.5854  H     
51   H        34.8613   33.8839   17.4470  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 2
     7    4    5 1
     8    5    6 1
     9    5   25 2
    10    7    8 2
    11    7   10 1
    12    8    9 1
    13    8   24 1
    14    9   12 2
    15   10   11 2
    16   11   12 1
    17   11   15 1
    18   12   13 1
    19   13   14 1
    20   14   16 1
    21   15   16 1
    22   15   18 1
    23   16   20 1
    24   17   18 1
    25   17   19 1
    26   19   20 1
    27   19   23 1
    28   20   21 1
    29   21   22 1
    30    2   26 1
    31    2   27 1
    32    3   28 1
    33    4   29 1
    34    7   30 1
    35    9   31 1
    36   10   32 1
    37   13   33 1
    38   13   34 1
    39   14   35 1
    40   14   36 1
    41   15   37 1
    42   16   38 1
    43   17   39 1
    44   17   40 1
    45   18   41 1
    46   18   42 1
    47   20   43 1
    48   21   44 1
    49   21   45 1
    50   22   46 1
    51   22   47 1
    52   23   48 1
    53   23   49 1
    54   23   50 1
    55   24   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2029
  Crash		| -0.3508
  Polar		| 1.3375
  FragIndex	| 1
  FragRMSD	| 0.197

@<TRIPOS>MOLECULE
BindingDB_50267368
 55 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.7155   24.2032   15.0248  C     
2    C        32.9537   23.3307   14.5894  C     
3    C        32.5465   21.8865   14.2037  C     
4    C        31.8621   21.1554   15.3973  C     
5    C        30.8933   22.0407   16.0896  C     
6    O        30.8838   23.3904   15.8911  O     
7    C        35.2117   31.3449   17.3209  C     
8    C        34.7773   32.3445   16.4413  C     
9    C        34.0326   31.9945   15.3057  C     
10   C        34.8968   29.9991   17.0678  C     
11   C        34.1213   29.6135   15.9414  C     
12   C        33.7122   30.6411   15.0362  C     
13   C        32.8954   30.3671   13.8205  C     
14   C        32.7053   28.8698   13.4713  C     
15   C        33.8250   28.1626   15.6382  C     
16   C        32.5287   28.0141   14.7553  C     
17   C        33.4092   25.7255   16.5069  C     
18   C        33.7843   27.1932   16.8718  C     
19   C        32.0696   25.5998   15.6935  C     
20   C        32.2455   26.5097   14.4328  C     
21   C        31.0299   26.1470   13.5593  C     
22   C        30.8493   24.6273   13.7837  C     
23   C        30.8833   26.0349   16.6439  C     
24   O        30.0630   21.5463   17.0354  O     
25   C        31.2150   19.8256   14.9319  C     
26   H        33.4899   23.7944   13.7565  H     
27   H        33.6526   23.2329   15.4243  H     
28   H        31.8757   21.9128   13.3438  H     
29   H        33.4395   21.3339   13.9039  H     
30   H        32.6354   20.9058   16.1320  H     
31   H        35.7666   31.5930   18.1437  H     
32   H        35.0040   33.3220   16.6250  H     
33   H        33.7226   32.7363   14.6776  H     
34   H        35.2614   29.3059   17.7230  H     
35   H        31.9085   30.8171   13.9742  H     
36   H        33.3531   30.8594   12.9572  H     
37   H        31.8298   28.7766   12.8254  H     
38   H        33.5743   28.5177   12.9077  H     
39   H        34.6730   27.8228   15.0322  H     
40   H        31.6732   28.4214   15.2991  H     
41   H        34.2482   25.3391   15.9220  H     
42   H        33.3484   25.1253   17.4187  H     
43   H        34.7755   27.1450   17.3341  H     
44   H        33.0970   27.5814   17.6246  H     
45   H        33.1244   26.1670   13.8684  H     
46   H        30.1439   26.7021   13.8864  H     
47   H        31.2059   26.3751   12.5049  H     
48   H        31.1456   24.0998   12.8737  H     
49   H        29.7873   24.4136   13.9496  H     
50   H        29.9134   25.9165   16.1621  H     
51   H        30.9518   27.0684   16.9700  H     
52   H        30.8770   25.4143   17.5412  H     
53   H        30.3991   20.0114   14.2312  H     
54   H        30.8215   19.2719   15.7882  H     
55   H        31.9599   19.1936   14.4393  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   25 1
     9    5    6 1
    10    5   24 2
    11    7    8 2
    12    7   10 1
    13    8    9 1
    14    9   12 2
    15   10   11 2
    16   11   12 1
    17   11   15 1
    18   12   13 1
    19   13   14 1
    20   14   16 1
    21   15   16 1
    22   15   18 1
    23   16   20 1
    24   17   18 1
    25   17   19 1
    26   19   20 1
    27   19   23 1
    28   20   21 1
    29   21   22 1
    30    2   26 1
    31    2   27 1
    32    3   28 1
    33    3   29 1
    34    4   30 1
    35    7   31 1
    36    8   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
    57   25   53 1
    58   25   54 1
    59   25   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.4221
  Crash		| -0.2916
  Polar		| 1.0225
  FragIndex	| 1
  FragRMSD	| 0.429

@<TRIPOS>MOLECULE
BindingDB_50267369
 58 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.6365   24.2633   14.9407  C     
2    C        32.8381   23.3797   14.4388  C     
3    C        32.3811   21.9478   14.0492  C     
4    C        31.6861   21.1771   15.2269  C     
5    C        30.8316   22.1044   16.0273  C     
6    O        30.8414   23.4547   15.8431  O     
7    C        35.2288   31.3391   17.2917  C     
8    C        34.8107   32.3530   16.4214  C     
9    C        34.0591   32.0245   15.2840  C     
10   C        34.8901   30.0003   17.0285  C     
11   C        34.1094   29.6355   15.8987  C     
12   C        33.7167   30.6798   15.0052  C     
13   C        32.8864   30.4272   13.7960  C     
14   C        32.6833   28.9358   13.4271  C     
15   C        33.7960   28.1905   15.5798  C     
16   C        32.4956   28.0642   14.7004  C     
17   C        33.3647   25.7391   16.4194  C     
18   C        33.7583   27.1996   16.7993  C     
19   C        32.0189   25.6472   15.6180  C     
20   C        32.1909   26.5674   14.3649  C     
21   C        30.9531   26.2378   13.5109  C     
22   C        30.7304   24.7210   13.7380  C     
23   C        30.8448   26.0872   16.5874  C     
24   O        30.0215   21.6245   17.0025  O     
25   C        32.7555   20.5356   16.1695  C     
26   C        30.7928   20.0375   14.6448  C     
27   H        33.3357   23.8469   13.5860  H     
28   H        33.5762   23.2667   15.2322  H     
29   H        31.6993   22.0256   13.1992  H     
30   H        33.2504   21.3892   13.6932  H     
31   H        35.7919   31.5712   18.1138  H     
32   H        35.0624   33.3245   16.6071  H     
33   H        33.7686   32.7764   14.6536  H     
34   H        35.2412   29.2960   17.6776  H     
35   H        31.9048   30.8781   13.9717  H     
36   H        33.3329   30.9291   12.9319  H     
37   H        31.8106   28.8598   12.7732  H     
38   H        33.5532   28.5818   12.8637  H     
39   H        34.6385   27.8529   14.9649  H     
40   H        31.6466   28.4760   15.2494  H     
41   H        34.1902   25.3461   15.8227  H     
42   H        33.3024   25.1302   17.3263  H     
43   H        34.7519   27.1377   17.2531  H     
44   H        33.0804   27.5817   17.5650  H     
45   H        33.0551   26.2150   13.7865  H     
46   H        30.0838   26.8119   13.8488  H     
47   H        31.1220   26.4585   12.4521  H     
48   H        30.9734   24.1879   12.8159  H     
49   H        29.6723   24.5334   13.9479  H     
50   H        29.8662   25.9867   16.1142  H     
51   H        30.9282   27.1192   16.9233  H     
52   H        30.8374   25.4580   17.4820  H     
53   H        33.3632   19.8189   15.6114  H     
54   H        32.2794   20.0015   16.9972  H     
55   H        33.4217   21.2900   16.5941  H     
56   H        29.9825   20.4512   14.0381  H     
57   H        30.3483   19.4417   15.4464  H     
58   H        31.3862   19.3706   14.0159  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   25 1
     9    4   26 1
    10    5    6 1
    11    5   24 2
    12    7    8 2
    13    7   10 1
    14    8    9 1
    15    9   12 2
    16   10   11 2
    17   11   12 1
    18   11   15 1
    19   12   13 1
    20   13   14 1
    21   14   16 1
    22   15   16 1
    23   15   18 1
    24   16   20 1
    25   17   18 1
    26   17   19 1
    27   19   20 1
    28   19   23 1
    29   20   21 1
    30   21   22 1
    31    2   27 1
    32    2   28 1
    33    3   29 1
    34    3   30 1
    35    7   31 1
    36    8   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
    57   25   53 1
    58   25   54 1
    59   25   55 1
    60   26   56 1
    61   26   57 1
    62   26   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.1136
  Crash		| -0.4970
  Polar		| 1.0576
  FragIndex	| 1
  FragRMSD	| 0.492

@<TRIPOS>MOLECULE
BindingDB_50267380
 56 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.5740   24.3351   14.9674  C     
2    C        32.7850   23.4185   14.5449  C     
3    C        32.3258   21.9860   14.1652  C     
4    C        31.5826   21.2873   15.3434  C     
5    C        30.6765   22.2198   16.0523  C     
6    O        30.7215   23.5619   15.8486  O     
7    C        35.2523   31.3378   17.3274  C     
8    C        34.8267   32.3646   16.4730  C     
9    C        34.0817   32.0463   15.3253  C     
10   C        34.9240   30.0035   17.0432  C     
11   C        34.1347   29.6538   15.9159  C     
12   C        33.7439   30.7058   15.0306  C     
13   C        32.9191   30.4609   13.8112  C     
14   C        32.7107   28.9727   13.4347  C     
15   C        33.7942   28.2152   15.6092  C     
16   C        32.5055   28.1077   14.7084  C     
17   C        33.2719   25.7991   16.4881  C     
18   C        33.6946   27.2548   16.8480  C     
19   C        31.9556   25.7212   15.6380  C     
20   C        32.1879   26.6133   14.3746  C     
21   C        30.9788   26.2859   13.4771  C     
22   C        30.7249   24.7790   13.7199  C     
23   C        30.7582   26.2032   16.5571  C     
24   O        35.1257   33.6517   16.7681  O     
25   O        29.8705   21.7827   17.0455  O     
26   C        30.8152   20.0328   14.8505  C     
27   H        33.3422   23.8587   13.7142  H     
28   H        33.4743   23.2986   15.3832  H     
29   H        31.6825   22.0349   13.2841  H     
30   H        33.2057   21.3943   13.8909  H     
31   H        32.3292   20.9575   16.0709  H     
32   H        35.8087   31.5606   18.1608  H     
33   H        33.7868   32.8022   14.7053  H     
34   H        35.2772   29.2950   17.6849  H     
35   H        31.9362   30.9163   13.9788  H     
36   H        33.3727   30.9639   12.9521  H     
37   H        31.8400   28.8989   12.7767  H     
38   H        33.5793   28.6117   12.8774  H     
39   H        34.6401   27.8437   15.0165  H     
40   H        31.6548   28.5334   15.2433  H     
41   H        34.1102   25.3717   15.9337  H     
42   H        33.1589   25.2146   17.4053  H     
43   H        34.6723   27.1742   17.3290  H     
44   H        33.0100   27.6769   17.5838  H     
45   H        33.0700   26.2418   13.8339  H     
46   H        30.1105   26.8822   13.7714  H     
47   H        31.1912   26.4890   12.4280  H     
48   H        30.9917   24.2236   12.8179  H     
49   H        29.6547   24.6181   13.8949  H     
50   H        29.7986   26.1427   16.0416  H     
51   H        30.8655   27.2285   16.9059  H     
52   H        30.6884   25.5733   17.4463  H     
53   H        36.1037   33.7195   16.6288  H     
54   H        30.0026   20.3113   14.1730  H     
55   H        30.3935   19.4815   15.6954  H     
56   H        31.4943   19.3592   14.3186  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   26 1
     9    5    6 1
    10    5   25 2
    11    7    8 2
    12    7   10 1
    13    8    9 1
    14    8   24 1
    15    9   12 2
    16   10   11 2
    17   11   12 1
    18   11   15 1
    19   12   13 1
    20   13   14 1
    21   14   16 1
    22   15   16 1
    23   15   18 1
    24   16   20 1
    25   17   18 1
    26   17   19 1
    27   19   20 1
    28   19   23 1
    29   20   21 1
    30   21   22 1
    31    2   27 1
    32    2   28 1
    33    3   29 1
    34    3   30 1
    35    4   31 1
    36    7   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
    57   24   53 1
    58   26   54 1
    59   26   55 1
    60   26   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3274
  Crash		| -0.3121
  Polar		| 0.9632
  FragIndex	| 1
  FragRMSD	| 0.152

@<TRIPOS>MOLECULE
BindingDB_50267381
 59 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.6860   24.2820   14.9404  C     
2    C        32.8857   23.4049   14.4208  C     
3    C        32.4341   21.9769   14.0149  C     
4    C        31.7389   21.1912   15.1805  C     
5    C        30.8587   22.1003   15.9730  C     
6    O        30.8791   23.4548   15.8166  O     
7    C        35.3936   31.2530   17.4400  C     
8    C        34.9253   32.3030   16.6384  C     
9    C        34.1315   32.0190   15.5168  C     
10   C        35.0602   29.9262   17.1262  C     
11   C        34.2250   29.6053   16.0210  C     
12   C        33.7906   30.6844   15.1900  C     
13   C        32.9361   30.4748   13.9863  C     
14   C        32.7357   28.9979   13.5599  C     
15   C        33.8981   28.1710   15.6653  C     
16   C        32.5844   28.0753   14.8003  C     
17   C        33.4356   25.7087   16.4567  C     
18   C        33.8550   27.1557   16.8638  C     
19   C        32.0889   25.6482   15.6486  C     
20   C        32.2743   26.5919   14.4147  C     
21   C        31.0461   26.2891   13.5371  C     
22   C        30.7819   24.7782   13.7521  C     
23   C        30.9176   26.0810   16.6261  C     
24   O        35.2348   33.5830   16.9392  O     
25   O        30.0338   21.6095   16.9290  O     
26   C        30.8857   20.0263   14.5865  C     
27   C        32.8125   20.5879   16.1503  C     
28   H        33.3830   23.8867   13.5790  H     
29   H        33.6249   23.2799   15.2087  H     
30   H        31.7546   22.0607   13.1647  H     
31   H        33.3024   21.4185   13.6590  H     
32   H        35.9930   31.4579   18.2432  H     
33   H        33.8046   32.7955   14.9340  H     
34   H        35.4589   29.1981   17.7179  H     
35   H        31.9565   30.9175   14.1971  H     
36   H        33.3661   31.0161   13.1355  H     
37   H        31.8472   28.9417   12.9259  H     
38   H        33.5924   28.6750   12.9615  H     
39   H        34.7318   27.8419   15.0358  H     
40   H        31.7450   28.4637   15.3799  H     
41   H        34.2583   25.3164   15.8552  H     
42   H        33.3642   25.0805   17.3501  H     
43   H        34.8497   27.0699   17.3072  H     
44   H        33.1900   27.5354   17.6408  H     
45   H        33.1446   26.2529   13.8368  H     
46   H        30.1882   26.8828   13.8601  H     
47   H        31.2428   26.5097   12.4862  H     
48   H        30.9873   24.2449   12.8199  H     
49   H        29.7217   24.6270   13.9777  H     
50   H        29.9429   26.0372   16.1376  H     
51   H        31.0284   27.0910   17.0154  H     
52   H        30.8787   25.4137   17.4909  H     
53   H        34.6329   33.8103   17.6789  H     
54   H        30.0880   20.4121   13.9454  H     
55   H        30.4231   19.4249   15.3738  H     
56   H        31.5180   19.3696   13.9874  H     
57   H        33.4849   19.9128   15.6153  H     
58   H        32.3419   20.0220   16.9586  H     
59   H        33.4155   21.3785   16.6000  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   26 1
     9    4   27 1
    10    5    6 1
    11    5   25 2
    12    7    8 2
    13    7   10 1
    14    8    9 1
    15    8   24 1
    16    9   12 2
    17   10   11 2
    18   11   12 1
    19   11   15 1
    20   12   13 1
    21   13   14 1
    22   14   16 1
    23   15   16 1
    24   15   18 1
    25   16   20 1
    26   17   18 1
    27   17   19 1
    28   19   20 1
    29   19   23 1
    30   20   21 1
    31   21   22 1
    32    2   28 1
    33    2   29 1
    34    3   30 1
    35    3   31 1
    36    7   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
    57   24   53 1
    58   26   54 1
    59   26   55 1
    60   26   56 1
    61   27   57 1
    62   27   58 1
    63   27   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6019
  Crash		| -0.6732
  Polar		| 1.0650
  FragIndex	| 1
  FragRMSD	| 0.572

@<TRIPOS>MOLECULE
BindingDB_50267383
 60 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.3458   24.4297   14.6785  C     
2    C        32.5029   23.5311   14.0861  C     
3    C        33.0025   22.4477   15.0768  C     
4    C        31.8617   21.5232   15.5962  C     
5    C        30.6931   22.3446   15.9903  C     
6    O        30.5251   23.6181   15.5569  O     
7    C        35.2698   31.2525   17.2865  C     
8    C        34.8116   32.3236   16.5054  C     
9    C        34.0169   32.0674   15.3781  C     
10   C        34.9113   29.9333   16.9558  C     
11   C        34.0640   29.6456   15.8526  C     
12   C        33.6501   30.7431   15.0352  C     
13   C        32.7796   30.5815   13.8398  C     
14   C        32.5424   29.1201   13.3900  C     
15   C        33.6859   28.2261   15.4802  C     
16   C        32.3651   28.1922   14.6220  C     
17   C        33.1283   25.7664   16.2394  C     
18   C        33.6085   27.1934   16.6617  C     
19   C        31.7882   25.7662   15.4224  C     
20   C        32.0026   26.7284   14.2103  C     
21   C        30.7643   26.4807   13.3233  C     
22   C        30.4282   24.9816   13.5244  C     
23   C        30.6323   26.2243   16.4048  C     
24   O        35.1419   33.5963   16.8269  O     
25   O        29.8196   21.8794   16.9123  O     
26   C        31.5047   20.4119   14.5573  C     
27   C        30.5233   19.4511   15.0399  C     
28   C        29.3488   19.2232   14.4514  C     
29   H        32.1476   22.9976   13.2017  H     
30   H        33.3501   24.1299   13.7550  H     
31   H        33.7594   21.8396   14.5815  H     
32   H        33.4869   22.9302   15.9288  H     
33   H        32.2432   21.0290   16.5015  H     
34   H        35.8767   31.4320   18.0903  H     
35   H        33.7029   32.8560   14.8065  H     
36   H        35.2923   29.1872   17.5383  H     
37   H        31.8113   31.0366   14.0705  H     
38   H        33.2116   31.1262   12.9953  H     
39   H        31.6521   29.0968   12.7564  H     
40   H        33.3910   28.7824   12.7895  H     
41   H        34.4999   27.8730   14.8401  H     
42   H        31.5414   28.6035   15.2108  H     
43   H        33.9336   25.3296   15.6466  H     
44   H        33.0177   25.1462   17.1329  H     
45   H        34.6020   27.0672   17.0986  H     
46   H        32.9645   27.5891   17.4490  H     
47   H        32.8593   26.3786   13.6216  H     
48   H        29.9315   27.1128   13.6396  H     
49   H        30.9781   26.6997   12.2739  H     
50   H        30.5641   24.4462   12.5801  H     
51   H        29.3727   24.8871   13.7917  H     
52   H        29.6589   26.2403   15.9124  H     
53   H        30.7905   27.2154   16.8220  H     
54   H        30.5581   25.5352   17.2487  H     
55   H        34.7000   33.7597   17.6947  H     
56   H        31.1667   20.8778   13.6270  H     
57   H        32.4094   19.8415   14.3233  H     
58   H        30.7554   18.9254   15.8471  H     
59   H        28.7187   18.5515   14.8303  H     
60   H        29.0749   19.7168   13.6348  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    4   26 1
     9    5    6 1
    10    5   25 2
    11    7    8 2
    12    7   10 1
    13    8    9 1
    14    8   24 1
    15    9   12 2
    16   10   11 2
    17   11   12 1
    18   11   15 1
    19   12   13 1
    20   13   14 1
    21   14   16 1
    22   15   16 1
    23   15   18 1
    24   16   20 1
    25   17   18 1
    26   17   19 1
    27   19   20 1
    28   19   23 1
    29   20   21 1
    30   21   22 1
    31   26   27 1
    32   27   28 2
    33    2   29 1
    34    2   30 1
    35    3   31 1
    36    3   32 1
    37    4   33 1
    38    7   34 1
    39    9   35 1
    40   10   36 1
    41   13   37 1
    42   13   38 1
    43   14   39 1
    44   14   40 1
    45   15   41 1
    46   16   42 1
    47   17   43 1
    48   17   44 1
    49   18   45 1
    50   18   46 1
    51   20   47 1
    52   21   48 1
    53   21   49 1
    54   22   50 1
    55   22   51 1
    56   23   52 1
    57   23   53 1
    58   23   54 1
    59   24   55 1
    60   26   56 1
    61   26   57 1
    62   27   58 1
    63   28   59 1
    64   28   60 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.0740
  Crash		| -0.8517
  Polar		| 0.9750
  FragIndex	| 1
  FragRMSD	| 0.846

@<TRIPOS>MOLECULE
BindingDB_50267384
 53 57 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        32.2951   24.0021   15.2799  C     
2    C        31.7986   24.1643   13.7959  C     
3    C        30.8655   21.9465   16.0828  C     
4    O        31.6219   23.0765   16.1617  O     
5    C        34.6836   31.5706   17.4205  C     
6    C        34.1632   32.4737   16.4792  C     
7    C        33.5756   31.9781   15.3023  C     
8    C        34.6045   30.1851   17.1823  C     
9    C        33.9754   29.6602   16.0226  C     
10   C        33.4939   30.5888   15.0499  C     
11   C        32.8632   30.1638   13.7674  C     
12   C        32.8878   28.6411   13.4820  C     
13   C        33.8670   28.1695   15.7820  C     
14   C        32.6792   27.8356   14.7949  C     
15   C        33.5743   25.7511   16.7991  C     
16   C        33.7882   27.2733   17.0704  C     
17   C        32.3573   25.4645   15.8587  C     
18   C        32.6012   26.2931   14.5535  C     
19   C        31.5829   25.6873   13.5603  C     
20   C        31.0154   25.7922   16.6218  C     
21   O        34.2310   33.8145   16.6724  O     
22   O        30.4183   21.4830   17.2730  O     
23   C        30.5916   23.3115   13.3204  C     
24   C        30.8480   21.7917   13.4810  C     
25   C        30.3881   21.2534   14.8587  C     
26   H        33.3248   23.6235   15.2313  H     
27   H        32.6369   23.8814   13.1397  H     
28   H        35.1284   31.9179   18.2735  H     
29   H        33.2032   32.6480   14.6216  H     
30   H        35.0146   29.5664   17.8793  H     
31   H        31.8225   30.5057   13.7806  H     
32   H        33.3654   30.6726   12.9389  H     
33   H        32.0974   28.4137   12.7639  H     
34   H        33.8442   28.3724   13.0204  H     
35   H        34.8030   27.8946   15.2812  H     
36   H        31.7372   28.1699   15.2359  H     
37   H        34.4907   25.3578   16.3470  H     
38   H        33.4333   25.2292   17.7481  H     
39   H        34.7283   27.3437   17.6221  H     
40   H        32.9923   27.6422   17.7230  H     
41   H        33.5897   26.0310   14.1452  H     
42   H        31.8083   25.9615   12.5179  H     
43   H        30.5611   26.0079   13.8172  H     
44   H        30.1350   25.5359   16.0344  H     
45   H        30.9285   26.8421   16.8868  H     
46   H        30.9583   25.2265   17.5513  H     
47   H        33.8602   33.9789   17.5644  H     
48   H        29.6753   23.6090   13.8441  H     
49   H        30.4354   23.5071   12.2559  H     
50   H        30.2771   21.2580   12.7114  H     
51   H        31.9077   21.5530   13.3223  H     
52   H        30.6882   20.1996   14.9238  H     
53   H        29.2952   21.3004   14.8750  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1   17 1
     4    2   19 1
     5    2   23 1
     6    3    4 1
     7    3   22 2
     8    3   25 1
     9    5    6 2
    10    5    8 1
    11    6    7 1
    12    6   21 1
    13    7   10 2
    14    8    9 2
    15    9   10 1
    16    9   13 1
    17   10   11 1
    18   11   12 1
    19   12   14 1
    20   13   14 1
    21   13   16 1
    22   14   18 1
    23   15   16 1
    24   15   17 1
    25   17   18 1
    26   17   20 1
    27   18   19 1
    28   23   24 1
    29   24   25 1
    30    1   26 1
    31    2   27 1
    32    5   28 1
    33    7   29 1
    34    8   30 1
    35   11   31 1
    36   11   32 1
    37   12   33 1
    38   12   34 1
    39   13   35 1
    40   14   36 1
    41   15   37 1
    42   15   38 1
    43   16   39 1
    44   16   40 1
    45   18   41 1
    46   19   42 1
    47   19   43 1
    48   20   44 1
    49   20   45 1
    50   20   46 1
    51   21   47 1
    52   23   48 1
    53   23   49 1
    54   24   50 1
    55   24   51 1
    56   25   52 1
    57   25   53 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0994
  Crash		| -1.6074
  Polar		| 0.9136
  FragIndex	| 1
  FragRMSD	| 0.727

@<TRIPOS>MOLECULE
BindingDB_50267385
 52 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        31.6257   24.2149   14.9763  C     
2    C        32.8341   23.3347   14.4731  C     
3    C        32.4001   21.8888   14.1162  C     
4    C        31.7541   21.1797   15.3340  C     
5    C        30.8406   22.0645   16.0798  C     
6    O        30.8216   23.4097   15.8776  O     
7    C        35.2191   31.2808   17.3243  C     
8    C        34.7521   32.2988   16.4823  C     
9    C        33.9955   31.9697   15.3474  C     
10   C        34.9157   29.9390   17.0395  C     
11   C        34.1189   29.5761   15.9207  C     
12   C        33.6906   30.6215   15.0444  C     
13   C        32.8775   30.3684   13.8218  C     
14   C        32.6971   28.8768   13.4442  C     
15   C        33.8127   28.1305   15.6028  C     
16   C        32.5166   28.0015   14.7154  C     
17   C        33.3467   25.6936   16.4680  C     
18   C        33.7568   27.1540   16.8323  C     
19   C        32.0133   25.6042   15.6432  C     
20   C        32.2174   26.5033   14.3802  C     
21   C        31.0065   26.1609   13.4890  C     
22   C        30.7178   24.6659   13.7758  C     
23   C        30.8275   26.0726   16.5845  C     
24   O        30.0240   21.5408   17.0222  O     
25   H        33.3229   23.7931   13.6107  H     
26   H        33.5791   23.2322   15.2627  H     
27   H        31.6889   21.9035   13.2863  H     
28   H        33.2713   21.3163   13.7864  H     
29   H        31.2005   20.3045   14.9862  H     
30   H        32.5335   20.8416   16.0210  H     
31   H        35.7893   31.5155   18.1404  H     
32   H        34.9697   33.2762   16.6883  H     
33   H        33.6690   32.7264   14.7396  H     
34   H        35.3000   29.2336   17.6664  H     
35   H        31.8895   30.8090   13.9837  H     
36   H        33.3330   30.8808   12.9685  H     
37   H        31.8264   28.7868   12.7899  H     
38   H        33.5721   28.5355   12.8826  H     
39   H        34.6602   27.7888   14.9986  H     
40   H        31.6640   28.4116   15.2617  H     
41   H        34.1793   25.2842   15.8929  H     
42   H        33.2619   25.0969   17.3807  H     
43   H        34.7469   27.0862   17.2895  H     
44   H        33.0826   27.5570   17.5899  H     
45   H        33.0995   26.1493   13.8307  H     
46   H        30.1461   26.7820   13.7542  H     
47   H        31.2344   26.3201   12.4321  H     
48   H        30.9008   24.0826   12.8700  H     
49   H        29.6587   24.5472   14.0220  H     
50   H        29.8618   26.0215   16.0804  H     
51   H        30.9378   27.0923   16.9460  H     
52   H        30.7694   25.4308   17.4663  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   19 1
     4    1   22 1
     5    2    3 1
     6    3    4 1
     7    4    5 1
     8    5    6 1
     9    5   24 2
    10    7    8 2
    11    7   10 1
    12    8    9 1
    13    9   12 2
    14   10   11 2
    15   11   12 1
    16   11   15 1
    17   12   13 1
    18   13   14 1
    19   14   16 1
    20   15   16 1
    21   15   18 1
    22   16   20 1
    23   17   18 1
    24   17   19 1
    25   19   20 1
    26   19   23 1
    27   20   21 1
    28   21   22 1
    29    2   25 1
    30    2   26 1
    31    3   27 1
    32    3   28 1
    33    4   29 1
    34    4   30 1
    35    7   31 1
    36    8   32 1
    37    9   33 1
    38   10   34 1
    39   13   35 1
    40   13   36 1
    41   14   37 1
    42   14   38 1
    43   15   39 1
    44   16   40 1
    45   17   41 1
    46   17   42 1
    47   18   43 1
    48   18   44 1
    49   20   45 1
    50   21   46 1
    51   21   47 1
    52   22   48 1
    53   22   49 1
    54   23   50 1
    55   23   51 1
    56   23   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.4181
  Crash		| -0.3459
  Polar		| 1.0564
  FragIndex	| 1
  FragRMSD	| 0.075