@<TRIPOS>MOLECULE
BindingDB_16497
 37 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7643   16.3636   -5.4505  C     
2    C        17.3403   15.4003   -4.3972  C     
3    O        15.3433   16.2328   -5.4978  O     
4    C        14.5101   16.9709   -6.2810  C     
5    O        14.9724   17.9048   -7.1457  O     
6    C        13.0657   16.7171   -6.2327  C     
7    C        12.1272   17.9034   -6.1144  C     
8    C        10.7596   17.7946   -6.5633  C     
9    O        10.5498   17.2212   -7.6254  O     
10   N         9.8035   18.3426   -5.8390  N     
11   C         8.3855   18.2820   -6.1241  C     
12   C         7.9805   19.2735   -7.1635  C     
13   O         8.7746   19.5579   -8.2223  O     
14   O         6.6914   19.6849   -7.2719  O     
15   C         7.5416   18.3924   -4.8090  C     
16   C         8.1085   17.5108   -3.6561  C     
17   C         7.3111   19.8681   -4.3142  C     
18   C         5.8053   20.2167   -4.1696  C     
19   O        12.4398   17.0647   -4.9951  O     
20   H        17.0290   17.3895   -5.1897  H     
21   H        17.1968   16.1251   -6.4240  H     
22   H        16.9686   15.6629   -3.4055  H     
23   H        18.4310   15.4598   -4.3939  H     
24   H        17.0433   14.3769   -4.6304  H     
25   H        12.6740   15.7867   -6.6452  H     
26   H        12.5498   18.8973   -5.9781  H     
27   H        10.0853   18.7845   -5.0150  H     
28   H         8.1734   17.2939   -6.5427  H     
29   H         6.5682   17.9367   -5.0461  H     
30   H         8.1740   16.4598   -3.9658  H     
31   H         7.4688   17.5562   -2.7733  H     
32   H         9.1049   17.8492   -3.3683  H     
33   H         7.7971   20.0381   -3.3344  H     
34   H         7.7427   20.5910   -5.0133  H     
35   H         5.2838   20.0634   -5.1266  H     
36   H         5.6991   21.2690   -3.8859  H     
37   H         5.3376   19.5836   -3.4097  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   19 1
     8    7    8 1
     9    7   19 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   15 1
    15   12   13 2
    16   12   14 1
    17   15   16 1
    18   15   17 1
    19   17   18 1
    20    1   20 1
    21    1   21 1
    22    2   22 1
    23    2   23 1
    24    2   24 1
    25    6   25 1
    26    7   26 1
    27   10   27 1
    28   11   28 1
    29   15   29 1
    30   16   30 1
    31   16   31 1
    32   16   32 1
    33   17   33 1
    34   17   34 1
    35   18   35 1
    36   18   36 1
    37   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.2538
  Crash		| -0.8796
  Polar		| 3.2113
  FragIndex	| 1
  FragRMSD	| 0.206

@<TRIPOS>MOLECULE
BindingDB_16499
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7557   16.5183   -5.3304  C     
2    C        17.5384   15.2892   -5.8307  C     
3    O        15.3432   16.3403   -5.5063  O     
4    C        14.5074   17.0189   -6.3371  C     
5    O        14.9537   17.9561   -7.2011  O     
6    C        13.0762   16.7047   -6.3168  C     
7    C        12.0851   17.8442   -6.2120  C     
8    C        10.7175   17.6789   -6.6208  C     
9    O        10.4864   17.1321   -7.6934  O     
10   N         9.7629   18.1622   -5.8419  N     
11   C         8.3431   18.0465   -6.0720  C     
12   C         7.8695   18.8643   -7.1984  C     
13   O         8.6482   19.5914   -7.8069  O     
14   C         7.5513   18.3251   -4.7405  C     
15   C         8.0916   17.4932   -3.5425  C     
16   C         7.4489   19.8489   -4.3546  C     
17   C         5.9903   20.3327   -4.1895  C     
18   O        12.4292   17.0300   -5.0823  O     
19   N         6.5840   18.8252   -7.5387  N     
20   C         5.9498   19.6131   -8.5563  C     
21   C         5.9338   18.8328   -9.8906  C     
22   C         4.5808   20.0034   -8.1585  C     
23   O         3.9922   19.5446   -7.0322  O     
24   O         3.8958   20.8926   -8.9053  O     
25   H        16.9529   16.6579   -4.2652  H     
26   H        17.1104   17.4066   -5.8520  H     
27   H        17.2374   14.3995   -5.2759  H     
28   H        18.6113   15.4467   -5.6916  H     
29   H        17.3426   15.1330   -6.8936  H     
30   H        12.7291   15.7627   -6.7439  H     
31   H        12.4755   18.8563   -6.1100  H     
32   H        10.0525   18.5954   -5.0236  H     
33   H         8.1483   16.9979   -6.3396  H     
34   H         6.5413   17.9479   -4.9095  H     
35   H         8.1191   16.4279   -3.7870  H     
36   H         7.4439   17.6249   -2.6711  H     
37   H         9.1007   17.8035   -3.2567  H     
38   H         7.9752   20.0505   -3.4152  H     
39   H         7.9252   20.4738   -5.1150  H     
40   H         5.4280   20.1825   -5.1140  H     
41   H         5.9757   21.4044   -3.9520  H     
42   H         5.4974   19.7771   -3.3827  H     
43   H         6.0227   18.2032   -7.0416  H     
44   H         6.5069   20.5383   -8.7055  H     
45   H         6.9493   18.5599  -10.1833  H     
46   H         5.5121   19.4484  -10.6848  H     
47   H         5.3409   17.9193   -9.8043  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   22 1
    23   22   23 2
    24   22   24 1
    25    1   25 1
    26    1   26 1
    27    2   27 1
    28    2   28 1
    29    2   29 1
    30    6   30 1
    31    7   31 1
    32   10   32 1
    33   11   33 1
    34   14   34 1
    35   15   35 1
    36   15   36 1
    37   15   37 1
    38   16   38 1
    39   16   39 1
    40   17   40 1
    41   17   41 1
    42   17   42 1
    43   19   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1030
  Crash		| -1.6056
  Polar		| 5.2124
  FragIndex	| 1
  FragRMSD	| 0.361

@<TRIPOS>MOLECULE
BindingDB_16500
 56 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.8178   16.4628   -5.3953  C     
2    C        17.3555   15.4772   -4.3423  C     
3    O        15.3952   16.3425   -5.4958  O     
4    C        14.5812   17.0735   -6.2978  C     
5    O        15.0444   18.0457   -7.1166  O     
6    C        13.1517   16.7630   -6.3051  C     
7    C        12.1345   17.8804   -6.1662  C     
8    C        10.7748   17.6786   -6.5853  C     
9    O        10.5501   17.1297   -7.6539  O     
10   N         9.8078   18.1717   -5.8209  N     
11   C         8.3947   18.0193   -6.0592  C     
12   C         7.9227   18.7626   -7.2312  C     
13   O         8.6545   19.4828   -7.8758  O     
14   C         7.5792   18.3680   -4.7606  C     
15   C         8.0254   17.5098   -3.5416  C     
16   C         7.5463   19.9040   -4.3994  C     
17   C         6.1258   20.4652   -4.1802  C     
18   O        12.4982   17.0400   -5.0607  O     
19   N         6.6306   18.6175   -7.5917  N     
20   C         5.9259   19.3230   -8.6303  C     
21   C         4.6316   19.8299   -8.1078  C     
22   O         4.0287   19.3432   -7.0139  O     
23   O         3.8973   20.6965   -8.8658  O     
24   C         5.7948   18.3889   -9.8923  C     
25   C         5.0474   17.0537   -9.5950  C     
26   C         5.3280   19.1274  -11.2181  C     
27   C         3.9081   18.8504  -11.7556  C     
28   H        17.0765   17.4811   -5.0986  H     
29   H        17.2801   16.2453   -6.3627  H     
30   H        16.8984   15.6821   -3.3723  H     
31   H        18.4382   15.5850   -4.2522  H     
32   H        17.1259   14.4504   -4.6325  H     
33   H        12.8286   15.8222   -6.7505  H     
34   H        12.4969   18.9007   -6.0360  H     
35   H        10.0864   18.6279   -5.0067  H     
36   H         8.2256   16.9528   -6.2594  H     
37   H         6.5524   18.0458   -4.9708  H     
38   H         8.0545   16.4487   -3.8071  H     
39   H         7.3199   17.6406   -2.7163  H     
40   H         9.0166   17.8036   -3.1917  H     
41   H         8.1226   20.0994   -3.4947  H     
42   H         8.0136   20.5073   -5.1784  H     
43   H         5.4826   20.2440   -5.0324  H     
44   H         6.1657   21.5503   -4.0596  H     
45   H         5.6861   20.0201   -3.2862  H     
46   H         6.1364   17.9517   -7.1050  H     
47   H         6.5007   20.1962   -8.9190  H     
48   H         6.8245   18.0965  -10.1067  H     
49   H         5.5226   16.5386   -8.7395  H     
50   H         5.1129   16.3818  -10.4517  H     
51   H         4.0128   17.2195   -9.3346  H     
52   H         5.4185   20.2035  -11.0946  H     
53   H         6.0280   18.8675  -12.0197  H     
54   H         3.7676   17.8157  -12.0384  H     
55   H         3.7226   19.4282  -12.6687  H     
56   H         3.1527   19.1290  -11.0247  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   24 1
    23   21   22 2
    24   21   23 1
    25   24   25 1
    26   24   26 1
    27   26   27 1
    28    1   28 1
    29    1   29 1
    30    2   30 1
    31    2   31 1
    32    2   32 1
    33    6   33 1
    34    7   34 1
    35   10   35 1
    36   11   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   15   40 1
    41   16   41 1
    42   16   42 1
    43   17   43 1
    44   17   44 1
    45   17   45 1
    46   19   46 1
    47   20   47 1
    48   24   48 1
    49   25   49 1
    50   25   50 1
    51   25   51 1
    52   26   52 1
    53   26   53 1
    54   27   54 1
    55   27   55 1
    56   27   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7914
  Crash		| -1.4295
  Polar		| 5.1300
  FragIndex	| 1
  FragRMSD	| 1.166

@<TRIPOS>MOLECULE
BindingDB_16501
 51 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.7888   16.3867   -5.4230  C     
2    C        17.3620   15.4111   -4.3822  C     
3    O        15.3663   16.2495   -5.5127  O     
4    C        14.5352   16.9904   -6.2941  C     
5    O        15.0071   17.9594   -7.1127  O     
6    C        13.0995   16.7061   -6.3009  C     
7    C        12.1195   17.8608   -6.1530  C     
8    C        10.7352   17.7298   -6.5377  C     
9    O        10.4594   17.1761   -7.5935  O     
10   N         9.8152   18.2844   -5.7643  N     
11   C         8.3857   18.2341   -5.9539  C     
12   C         7.9142   18.9437   -7.1463  C     
13   O         8.7086   19.5777   -7.8428  O     
14   C         7.6669   18.7572   -4.6633  C     
15   C         8.0976   18.0200   -3.3680  C     
16   O        12.4589   17.0013   -5.0522  O     
17   N         6.6222   18.8991   -7.4472  N     
18   C         5.9778   19.5054   -8.5795  C     
19   C         4.5957   19.9068   -8.2123  C     
20   O         3.9598   20.8329   -8.9570  O     
21   O         4.0623   19.6327   -6.9986  O     
22   C         6.0885   18.5471   -9.8200  C     
23   C         5.5003   17.1322   -9.5461  C     
24   O         7.9005   20.1565   -4.4812  O     
25   C         5.5679   19.1767  -11.1618  C     
26   C         4.1783   18.6965  -11.6551  C     
27   H        17.0401   17.4089   -5.1362  H     
28   H        17.2375   16.1750   -6.3967  H     
29   H        16.9670   15.6431   -3.3921  H     
30   H        18.4510   15.4933   -4.3539  H     
31   H        17.0945   14.3855   -4.6403  H     
32   H        12.7395   15.7725   -6.7355  H     
33   H        12.5223   18.8633   -6.0008  H     
34   H        10.1423   18.7290   -4.9628  H     
35   H         8.1149   17.1786   -6.0666  H     
36   H         6.5860   18.6114   -4.7620  H     
37   H         7.9423   16.9420   -3.4725  H     
38   H         7.4972   18.3719   -2.5232  H     
39   H         9.1510   18.2060   -3.1407  H     
40   H         6.0577   18.3630   -6.8713  H     
41   H         6.5066   20.4332   -8.8305  H     
42   H         7.1577   18.3953   -9.9807  H     
43   H         6.0275   16.6512   -8.7179  H     
44   H         5.6245   16.5045  -10.4291  H     
45   H         4.4427   17.1873   -9.3016  H     
46   H         7.3769   20.6035   -5.1795  H     
47   H         5.5444   20.2699  -11.0811  H     
48   H         6.2816   18.9421  -11.9596  H     
49   H         4.2149   17.6433  -11.9404  H     
50   H         3.8668   19.2790  -12.5323  H     
51   H         3.4191   18.8210  -10.8760  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   16 1
     8    7    8 1
     9    7   16 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   17 am
    17   14   15 1
    18   14   24 1
    19   17   18 1
    20   18   19 1
    21   18   22 1
    22   19   20 2
    23   19   21 1
    24   22   23 1
    25   22   25 1
    26   25   26 1
    27    1   27 1
    28    1   28 1
    29    2   29 1
    30    2   30 1
    31    2   31 1
    32    6   32 1
    33    7   33 1
    34   10   34 1
    35   11   35 1
    36   14   36 1
    37   15   37 1
    38   15   38 1
    39   15   39 1
    40   17   40 1
    41   18   41 1
    42   22   42 1
    43   23   43 1
    44   23   44 1
    45   23   45 1
    46   24   46 1
    47   25   47 1
    48   25   48 1
    49   26   49 1
    50   26   50 1
    51   26   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.7325
  Crash		| -0.9698
  Polar		| 5.2925
  FragIndex	| 1
  FragRMSD	| 1.262

@<TRIPOS>MOLECULE
BindingDB_16502
 59 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.4358   15.9585   -5.5397  C     
2    C        14.2697   16.7779   -6.3829  C     
3    O        14.7288   17.7208   -7.0162  O     
4    C        12.8399   16.6285   -6.3602  C     
5    C        11.9676   17.8738   -6.3492  C     
6    C        10.5763   17.8156   -6.7092  C     
7    O        10.2493   17.1921   -7.7150  O     
8    N         9.6986   18.4034   -5.9093  N     
9    C         8.2734   18.2086   -5.9443  C     
10   C         7.6065   19.0288   -6.9750  C     
11   O         7.7471   20.2492   -6.8801  O     
12   C         7.6360   18.3489   -4.5066  C     
13   C         8.4862   17.6150   -3.4147  C     
14   O        12.2256   17.1040   -5.1620  O     
15   N        15.0173   15.9237   -5.6968  N     
16   C        17.0971   14.9129   -6.3649  C     
17   C        18.4683   15.0139   -6.7172  C     
18   C        16.3652   13.7899   -6.8111  C     
19   C        16.9811   12.7893   -7.5873  C     
20   C        18.3403   12.9069   -7.9343  C     
21   C        19.0793   14.0176   -7.4985  C     
22   C         7.2867   19.8132   -4.0377  C     
23   C         5.7813   20.1630   -4.1565  C     
24   C         5.7849   17.1100   -9.5581  C     
25   C         6.7254   17.1832   -8.3404  C     
26   C         6.1058   19.4222   -8.8988  C     
27   C         5.8438   18.5274  -10.1361  C     
28   N         6.8452   18.5708   -7.9912  N     
29   C         4.8555   19.9642   -8.3020  C     
30   O         4.2622   19.3871   -7.2324  O     
31   O         4.1229   20.8495   -9.0078  O     
32   H        16.8260   16.9472   -5.7903  H     
33   H        16.6616   15.7719   -4.4856  H     
34   H        12.3973   15.6985   -6.7230  H     
35   H        12.4483   18.8524   -6.2682  H     
36   H        10.0666   18.8867   -5.1531  H     
37   H         8.1451   17.1529   -6.1960  H     
38   H         6.7009   17.7761   -4.5523  H     
39   H         8.7116   16.5833   -3.7094  H     
40   H         7.9351   17.5865   -2.4701  H     
41   H         9.4305   18.1471   -3.2428  H     
42   H        14.5532   15.2201   -5.2140  H     
43   H        19.0284   15.8079   -6.4051  H     
44   H        15.3757   13.6903   -6.5629  H     
45   H        16.4436   11.9773   -7.8934  H     
46   H        18.7947   12.1870   -8.4955  H     
47   H        20.0698   14.1020   -7.7455  H     
48   H         7.5855   19.9756   -2.9965  H     
49   H         7.8442   20.5573   -4.6092  H     
50   H         5.3953   19.9132   -5.1523  H     
51   H         5.6319   21.2372   -3.9844  H     
52   H         5.2138   19.5952   -3.4071  H     
53   H         6.1123   16.3564  -10.2814  H     
54   H         4.7651   16.8822   -9.2319  H     
55   H         6.3134   16.5986   -7.5120  H     
56   H         7.7074   16.7889   -8.6225  H     
57   H         6.7209   20.2702   -9.2136  H     
58   H         6.6941   18.5948  -10.8270  H     
59   H         4.9268   18.7807  -10.6754  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   16 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   28 am
    17   12   13 1
    18   12   22 1
    19   16   17 2
    20   16   18 1
    21   17   21 1
    22   18   19 2
    23   19   20 1
    24   20   21 2
    25   22   23 1
    26   24   25 1
    27   24   27 1
    28   25   28 1
    29   26   27 1
    30   26   28 1
    31   26   29 1
    32   29   30 2
    33   29   31 1
    34    1   32 1
    35    1   33 1
    36    4   34 1
    37    5   35 1
    38    8   36 1
    39    9   37 1
    40   12   38 1
    41   13   39 1
    42   13   40 1
    43   13   41 1
    44   15   42 1
    45   17   43 1
    46   18   44 1
    47   19   45 1
    48   20   46 1
    49   21   47 1
    50   22   48 1
    51   22   49 1
    52   23   50 1
    53   23   51 1
    54   23   52 1
    55   24   53 1
    56   24   54 1
    57   25   55 1
    58   25   56 1
    59   26   57 1
    60   27   58 1
    61   27   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8582
  Crash		| -2.0050
  Polar		| 4.0848
  FragIndex	| 1
  FragRMSD	| 0.548

@<TRIPOS>MOLECULE
BindingDB_16503
 59 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        11.9029   17.4425   -6.6339  C     
2    C        10.0538   17.3613   -4.9117  C     
3    O         9.8311   16.7593   -3.8722  O     
4    C         8.9677   18.2277   -5.3547  C     
5    C         8.8777   19.1937   -6.5358  C     
6    C         7.5543   19.3834   -7.0776  C     
7    O         6.7510   19.8706   -6.3176  O     
8    N         7.1748   18.9612   -8.2685  N     
9    C         5.8482   18.9158   -8.8397  C     
10   C         4.7147   18.7165   -7.8926  C     
11   O         4.0396   19.7348   -7.7439  O     
12   C         5.6793   18.1323  -10.2011  C     
13   C         5.2443   19.1011  -11.3540  C     
14   O         9.1973   19.6374   -5.2130  O     
15   N        11.2247   17.0314   -5.4438  N     
16   C         6.9125   17.2577  -10.6091  C     
17   C         6.5424   15.9776  -11.3962  C     
18   C         3.7916   15.3061   -6.8132  C     
19   C         4.9314   16.3135   -7.0013  C     
20   C         3.1048   17.6324   -6.3988  C     
21   C         2.6325   16.1603   -6.2672  C     
22   N         4.3041   17.6088   -7.2064  N     
23   C         3.3286   18.3260   -5.1000  C     
24   O         2.2873   18.5064   -4.2515  O     
25   O         4.5661   18.7859   -4.7697  O     
26   C         4.9124   19.5463   -3.6119  C     
27   C        11.3971   16.6702   -7.8759  C     
28   C        11.6584   15.1470   -7.8116  C     
29   H        11.8125   18.5058   -6.8120  H     
30   H        12.9680   17.2311   -6.4882  H     
31   H         8.0005   17.9963   -4.8887  H     
32   H         9.7017   19.3119   -7.2287  H     
33   H         7.8677   18.5641   -8.8181  H     
34   H         5.8032   19.9703   -9.1585  H     
35   H         4.8544   17.4401  -10.1052  H     
36   H         4.4104   19.7275  -11.0295  H     
37   H         4.8990   18.5428  -12.2246  H     
38   H         6.0809   19.7381  -11.6545  H     
39   H        11.7139   16.3631   -4.9232  H     
40   H         7.6108   17.8584  -11.1892  H     
41   H         7.4309   16.9164   -9.7161  H     
42   H         5.8235   15.3728  -10.8409  H     
43   H         7.4294   15.3699  -11.5670  H     
44   H         6.1097   16.2263  -12.3636  H     
45   H         3.5212   14.8281   -7.7698  H     
46   H         4.0838   14.5235   -6.0926  H     
47   H         5.5006   16.3077   -6.0554  H     
48   H         5.5903   15.9752   -7.7935  H     
49   H         2.3201   18.1560   -6.9478  H     
50   H         1.7359   15.9801   -6.8816  H     
51   H         2.3915   15.8792   -5.2306  H     
52   H         4.4511   20.5317   -3.6674  H     
53   H         5.9958   19.6759   -3.5736  H     
54   H         4.5832   19.0323   -2.7089  H     
55   H        10.3196   16.8464   -7.9960  H     
56   H        11.9089   17.0716   -8.7629  H     
57   H        12.7247   14.9538   -7.6945  H     
58   H        11.3127   14.6775   -8.7305  H     
59   H        11.1224   14.6998   -6.9683  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   27 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   27   28 1
    30    1   29 1
    31    1   30 1
    32    4   31 1
    33    5   32 1
    34    8   33 1
    35    9   34 1
    36   12   35 1
    37   13   36 1
    38   13   37 1
    39   13   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   19   48 1
    50   20   49 1
    51   21   50 1
    52   21   51 1
    53   26   52 1
    54   26   53 1
    55   26   54 1
    56   27   55 1
    57   27   56 1
    58   28   57 1
    59   28   58 1
    60   28   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.1986
  Crash		| -2.2284
  Polar		| 0.7954
  FragIndex	| 1
  FragRMSD	| 1.385

@<TRIPOS>MOLECULE
BindingDB_16504
 69 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.2997   20.0586   -5.5402  C     
2    C        14.0170   18.2042   -6.5532  C     
3    O        14.9373   17.8338   -7.2722  O     
4    C        12.7805   17.4520   -6.6199  C     
5    C        11.4801   18.2143   -6.4051  C     
6    C        10.1628   17.7384   -6.7656  C     
7    O        10.0485   16.7659   -7.5030  O     
8    N         9.1083   18.3671   -6.2542  N     
9    C         7.7160   17.9994   -6.3774  C     
10   C         7.0610   18.8858   -7.3462  C     
11   O         7.0773   20.0852   -7.0616  O     
12   C         6.9876   17.9272   -4.9815  C     
13   C         7.9789   17.5880   -3.8188  C     
14   O        12.0298   17.3255   -5.4145  O     
15   N        14.1544   19.2156   -5.7093  N     
16   C         6.0347   19.1067   -4.5677  C     
17   C         6.7093   20.4229   -4.1044  C     
18   C         5.7796   17.2643  -10.4052  C     
19   C         6.5164   17.1960   -9.0521  C     
20   C         5.7731   19.4415   -9.3673  C     
21   C         5.8413   18.7528  -10.7509  C     
22   N         6.4762   18.5269   -8.5027  N     
23   C         4.3930   19.7021   -8.8734  C     
24   O         4.2039   20.0638   -7.5774  O     
25   O         3.3163   19.5428   -9.6930  O     
26   C        15.4104   20.5041   -4.0650  C     
27   C        16.7412   21.2244   -3.7608  C     
28   C         1.9248   19.7914   -9.4098  C     
29   C         1.2135   18.6249   -8.8200  C     
30   C        -0.1750   16.4268   -7.6895  C     
31   C         1.2138   16.5514   -7.5124  C     
32   C         1.9009   17.6471   -8.0686  C     
33   C        -0.1897   18.4908   -8.9820  C     
34   C        -0.8782   17.3957   -8.4259  C     
35   H        16.2212   19.5562   -5.8442  H     
36   H        15.1645   20.9333   -6.1788  H     
37   H        12.7106   16.6047   -7.3007  H     
38   H        11.5528   19.2480   -6.0477  H     
39   H         9.2976   19.1591   -5.7205  H     
40   H         7.6806   16.9762   -6.7533  H     
41   H         6.3212   17.0533   -5.0443  H     
42   H         8.5646   16.6946   -4.0666  H     
43   H         7.4270   17.3819   -2.8963  H     
44   H         8.6669   18.4221   -3.6361  H     
45   H        13.3895   19.4216   -5.1432  H     
46   H         5.3691   19.3320   -5.4053  H     
47   H         5.3862   18.7634   -3.7505  H     
48   H         7.2708   20.2678   -3.1762  H     
49   H         5.9224   21.1605   -3.9248  H     
50   H         7.3781   20.8190   -4.8652  H     
51   H         6.2575   16.6489  -11.1688  H     
52   H         4.7385   16.9467  -10.2885  H     
53   H         6.0267   16.4763   -8.3845  H     
54   H         7.5555   16.8924   -9.2187  H     
55   H         6.2948   20.3969   -9.4542  H     
56   H         6.7981   18.9642  -11.2321  H     
57   H         5.0480   19.0581  -11.4340  H     
58   H        14.5853   21.1817   -3.8264  H     
59   H        15.3287   19.6258   -3.4165  H     
60   H        17.5834   20.5499   -3.9267  H     
61   H        16.7544   21.5462   -2.7186  H     
62   H        16.8570   22.1020   -4.3998  H     
63   H         1.7993   20.6558   -8.7499  H     
64   H         1.4729   20.0542  -10.3680  H     
65   H        -0.6697   15.6259   -7.2876  H     
66   H         1.7249   15.8449   -6.9827  H     
67   H         2.9069   17.7212   -7.9253  H     
68   H        -0.7191   19.1881   -9.5145  H     
69   H        -1.8846   17.2950   -8.5702  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   28 1
    29   26   27 1
    30   28   29 1
    31   29   32 2
    32   29   33 1
    33   30   31 2
    34   30   34 1
    35   31   32 1
    36   33   34 2
    37    1   35 1
    38    1   36 1
    39    4   37 1
    40    5   38 1
    41    8   39 1
    42    9   40 1
    43   12   41 1
    44   13   42 1
    45   13   43 1
    46   13   44 1
    47   15   45 1
    48   16   46 1
    49   16   47 1
    50   17   48 1
    51   17   49 1
    52   17   50 1
    53   18   51 1
    54   18   52 1
    55   19   53 1
    56   19   54 1
    57   20   55 1
    58   21   56 1
    59   21   57 1
    60   26   58 1
    61   26   59 1
    62   27   60 1
    63   27   61 1
    64   27   62 1
    65   28   63 1
    66   28   64 1
    67   30   65 1
    68   31   66 1
    69   32   67 1
    70   33   68 1
    71   34   69 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.8775
  Crash		| -1.9522
  Polar		| 1.8218
  FragIndex	| 1
  FragRMSD	| 1.017

@<TRIPOS>MOLECULE
BindingDB_16505
 73 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.3980   19.9734   -5.3263  C     
2    C        14.0234   18.3331   -6.5486  C     
3    O        14.9338   18.0144   -7.3015  O     
4    C        12.7594   17.6306   -6.6995  C     
5    C        11.4338   18.3177   -6.4096  C     
6    C        10.1344   17.7728   -6.7502  C     
7    O        10.0651   16.7495   -7.4154  O     
8    N         9.0562   18.4145   -6.3085  N     
9    C         7.6792   17.9807   -6.4176  C     
10   C         6.9650   18.8468   -7.3749  C     
11   O         6.9255   20.0348   -7.0579  O     
12   C         6.9871   17.8846   -4.9974  C     
13   C         7.9858   17.4957   -3.8619  C     
14   O        12.0695   17.4302   -5.4623  O     
15   N        14.1944   19.2460   -5.6041  N     
16   C         6.0748   19.0867   -4.5544  C     
17   C         6.7792   20.4118   -4.1673  C     
18   C         5.8139   17.2291  -10.4855  C     
19   C         6.5162   17.1624   -9.1151  C     
20   C         5.6606   19.3684   -9.3955  C     
21   C         5.8020   18.7221  -10.7918  C     
22   N         6.3946   18.4725   -8.5385  N     
23   C         4.2558   19.5689   -8.9290  C     
24   O         4.0108   19.9299   -7.6476  O     
25   O         3.2141   19.4223   -9.7982  O     
26   C         1.8074   19.6731   -9.6146  C     
27   C         1.0197   18.4212   -9.4916  C     
28   C        -0.5248   16.0404   -9.3100  C     
29   C         0.6601   16.0615  -10.0710  C     
30   C         1.4180   17.2384  -10.1669  C     
31   C        -0.1880   18.3888   -8.7487  C     
32   C        -0.9491   17.2130   -8.6546  C     
33   C        16.5330   19.1977   -4.7539  C     
34   C        17.6549   19.9143   -4.2686  C     
35   C        18.7817   19.2391   -3.7648  C     
36   C        18.7949   17.8302   -3.7115  C     
37   C        17.6745   17.1047   -4.1623  C     
38   C        16.5578   17.7773   -4.6798  C     
39   H        15.7177   20.4654   -6.2512  H     
40   H        15.1321   20.7542   -4.6118  H     
41   H        12.7179   16.7547   -7.3528  H     
42   H        11.4800   19.3526   -6.0710  H     
43   H         9.2100   19.2437   -5.8205  H     
44   H         7.6795   16.9558   -6.7929  H     
45   H         6.2998   17.0247   -5.0744  H     
46   H         8.5536   16.5972   -4.1315  H     
47   H         7.4309   17.2898   -2.9367  H     
48   H         8.6934   18.3114   -3.6825  H     
49   H        13.4319   19.4611   -5.0515  H     
50   H         5.3609   19.3080   -5.3520  H     
51   H         5.4762   18.7660   -3.6911  H     
52   H         7.3531   20.2889   -3.2331  H     
53   H         6.0135   21.1774   -4.0077  H     
54   H         7.4408   20.7647   -4.9643  H     
55   H         6.3482   16.6599  -11.2497  H     
56   H         4.7907   16.8610  -10.4111  H     
57   H         6.0464   16.4043   -8.4780  H     
58   H         7.5732   16.9189   -9.2636  H     
59   H         6.1393   20.3478   -9.4409  H     
60   H         6.7535   19.0016  -11.2551  H     
61   H         4.9986   19.0032  -11.4772  H     
62   H         1.6391   20.3343   -8.7558  H     
63   H         1.4547   20.2023  -10.5041  H     
64   H        -1.0846   15.1905   -9.2527  H     
65   H         0.9659   15.2138  -10.5622  H     
66   H         2.2611   17.2326  -10.7459  H     
67   H        -0.5367   19.2407   -8.2950  H     
68   H        -1.8173   17.2001   -8.1142  H     
69   H        17.6571   20.9419   -4.2902  H     
70   H        19.5944   19.7677   -3.4444  H     
71   H        19.6071   17.3394   -3.3358  H     
72   H        17.6745   16.0806   -4.1098  H     
73   H        15.7621   17.2230   -5.0096  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   33 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   26   27 1
    30   27   30 2
    31   27   31 1
    32   28   29 2
    33   28   32 1
    34   29   30 1
    35   31   32 2
    36   33   34 2
    37   33   38 1
    38   34   35 1
    39   35   36 2
    40   36   37 1
    41   37   38 2
    42    1   39 1
    43    1   40 1
    44    4   41 1
    45    5   42 1
    46    8   43 1
    47    9   44 1
    48   12   45 1
    49   13   46 1
    50   13   47 1
    51   13   48 1
    52   15   49 1
    53   16   50 1
    54   16   51 1
    55   17   52 1
    56   17   53 1
    57   17   54 1
    58   18   55 1
    59   18   56 1
    60   19   57 1
    61   19   58 1
    62   20   59 1
    63   21   60 1
    64   21   61 1
    65   26   62 1
    66   26   63 1
    67   28   64 1
    68   29   65 1
    69   30   66 1
    70   31   67 1
    71   32   68 1
    72   34   69 1
    73   35   70 1
    74   36   71 1
    75   37   72 1
    76   38   73 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2355
  Crash		| -1.9098
  Polar		| 2.1073
  FragIndex	| 1
  FragRMSD	| 1.089

@<TRIPOS>MOLECULE
BindingDB_16506
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.1409   16.1179   -5.5903  C     
2    C        14.3259   17.5389   -6.5587  C     
3    O        15.1736   18.3714   -7.2148  O     
4    C        12.8952   17.8461   -6.6213  C     
5    C        11.9384   17.1541   -7.5829  C     
6    C        10.5125   17.2466   -7.3425  C     
7    O         9.9366   16.1896   -7.1214  O     
8    N         9.8488   18.3975   -7.4105  N     
9    C         8.4266   18.5715   -7.3049  C     
10   C         7.6712   17.9068   -8.3712  C     
11   O         8.0145   16.7503   -8.5999  O     
12   O        12.6109   18.3597   -7.9333  O     
13   C         5.6212   18.9086  -11.1977  C     
14   C         6.2602   17.8053  -10.3471  C     
15   C         5.9804   19.6884   -8.8940  C     
16   C         5.1234   19.9264  -10.1709  C     
17   N         6.6844   18.4410   -9.1283  N     
18   C         5.1602   19.7079   -7.6494  C     
19   O         5.7185   19.4618   -6.4416  O     
20   O         3.9102   20.2276   -7.6263  O     
21   C        16.2830   15.3998   -4.2395  C     
22   O        14.7737   16.5114   -5.7995  O     
23   H        16.8285   16.9722   -5.6028  H     
24   H        16.4434   15.4387   -6.3966  H     
25   H        12.4770   18.5112   -5.8576  H     
26   H        12.3409   16.2789   -8.1121  H     
27   H        10.3870   19.1942   -7.5565  H     
28   H         8.0777   18.2211   -6.3326  H     
29   H         8.2531   19.6494   -7.3393  H     
30   H         6.3681   19.3757  -11.8490  H     
31   H         4.8116   18.5155  -11.8268  H     
32   H         5.5415   17.0127  -10.1112  H     
33   H         7.0971   17.3758  -10.9074  H     
34   H         6.7171   20.5004   -8.8359  H     
35   H         5.2443   20.9427  -10.5503  H     
36   H         4.0580   19.7375  -10.0018  H     
37   H        16.0029   16.0788   -3.4267  H     
38   H        17.3130   15.0748   -4.1027  H     
39   H        15.6253   14.5235   -4.2100  H     
@<TRIPOS>BOND
     1    1   21 1
     2    1   22 1
     3    2    3 2
     4    4    2 1
     5    2   22 1
     6    4    5 1
     7    4   12 1
     8    5    6 1
     9    5   12 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14   10   11 2
    15   10   17 am
    16   13   14 1
    17   13   16 1
    18   14   17 1
    19   15   16 1
    20   15   17 1
    21   15   18 1
    22   18   19 2
    23   18   20 1
    24    1   23 1
    25    1   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    9   28 1
    30    9   29 1
    31   13   30 1
    32   13   31 1
    33   14   32 1
    34   14   33 1
    35   15   34 1
    36   16   35 1
    37   16   36 1
    38   21   37 1
    39   21   38 1
    40   21   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.9981
  Crash		| -0.7217
  Polar		| 2.4876
  FragIndex	| 1
  FragRMSD	| 1.452

@<TRIPOS>MOLECULE
BindingDB_16508
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.3197   15.9294   -5.7036  C     
2    C        16.8154   15.2752   -4.3988  C     
3    O        14.9287   16.2376   -5.5921  O     
4    C        14.2632   17.1969   -6.2895  C     
5    O        14.9113   17.9574   -7.1984  O     
6    C        12.8310   17.3921   -6.0297  C     
7    C        11.9360   18.1074   -7.0293  C     
8    C        10.5204   17.8319   -7.0198  C     
9    O        10.1142   17.0487   -7.8724  O     
10   N         9.6954   18.3758   -6.1322  N     
11   C         8.2674   18.1422   -6.0466  C     
12   C         7.5250   18.9902   -6.9967  C     
13   O         7.6589   20.1962   -6.8177  O     
14   C         7.7434   18.2864   -4.5669  C     
15   C         8.6304   17.4913   -3.5675  C     
16   C         7.5280   19.7663   -4.0790  C     
17   C         6.0554   20.2248   -4.1464  C     
18   O        12.5140   18.7861   -5.9076  O     
19   C         5.5279   17.2016   -9.5429  C     
20   C         6.5525   17.2009   -8.3904  C     
21   C         5.9786   19.4723   -8.8518  C     
22   C         5.6260   18.6275  -10.0976  C     
23   N         6.7273   18.5703   -8.0003  N     
24   C         4.7626   20.0290   -8.2014  C     
25   O         3.9808   20.8885   -8.8869  O     
26   O         4.2223   19.4791   -7.0808  O     
27   H        16.8870   16.8460   -5.8874  H     
28   H        16.4851   15.2377   -6.5322  H     
29   H        16.6407   15.9502   -3.5548  H     
30   H        17.8872   15.0649   -4.4690  H     
31   H        16.2810   14.3355   -4.2171  H     
32   H        12.3647   16.8324   -5.2178  H     
33   H        12.3953   18.3861   -7.9794  H     
34   H        10.0971   18.9406   -5.4465  H     
35   H         8.1119   17.0895   -6.2930  H     
36   H         6.7703   17.7773   -4.5376  H     
37   H         8.7114   16.4423   -3.8722  H     
38   H         8.1901   17.5210   -2.5676  H     
39   H         9.6359   17.9172   -3.5162  H     
40   H         7.8630   19.8941   -3.0417  H     
41   H         8.1197   20.4449   -4.6979  H     
42   H         5.6347   20.0238   -5.1342  H     
43   H         5.9901   21.2984   -3.9506  H     
44   H         5.4599   19.6906   -3.3961  H     
45   H         5.7652   16.4557  -10.3034  H     
46   H         4.5217   17.0147   -9.1546  H     
47   H         6.1732   16.5980   -7.5614  H     
48   H         7.5060   16.7928   -8.7389  H     
49   H         6.6040   20.3100   -9.1790  H     
50   H         6.4432   18.6795  -10.8301  H     
51   H         4.6992   18.9356  -10.5947  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   23 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   19   22 1
    22   20   23 1
    23   21   22 1
    24   21   23 1
    25   21   24 1
    26   24   25 2
    27   24   26 1
    28    1   27 1
    29    1   28 1
    30    2   29 1
    31    2   30 1
    32    2   31 1
    33    6   32 1
    34    7   33 1
    35   10   34 1
    36   11   35 1
    37   14   36 1
    38   15   37 1
    39   15   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   19   45 1
    47   19   46 1
    48   20   47 1
    49   20   48 1
    50   21   49 1
    51   22   50 1
    52   22   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.7724
  Crash		| -1.0912
  Polar		| 4.3127
  FragIndex	| 1
  FragRMSD	| 1.068

@<TRIPOS>MOLECULE
BindingDB_16509
 55 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.5411   18.7736   -4.2631  C     
2    C        14.2164   17.8199   -6.1109  C     
3    O        15.1888   17.4505   -6.7495  O     
4    C        12.9175   17.6408   -6.7016  C     
5    C        11.6994   17.3287   -5.8492  C     
6    C        10.3626   17.4610   -6.3790  C     
7    O         9.9577   16.6743   -7.2413  O     
8    N         9.5294   18.2830   -5.7468  N     
9    C         8.0900   18.1408   -5.7278  C     
10   C         7.4613   18.9851   -6.7613  C     
11   O         7.6428   20.1911   -6.6498  O     
12   C         7.4950   18.2825   -4.2689  C     
13   C         8.6123   18.1742   -3.1799  C     
14   C         6.5965   19.5299   -3.9701  C     
15   C         5.1176   19.3406   -4.3780  C     
16   O        12.4779   16.2991   -6.4692  O     
17   C         5.7539   17.1442   -9.4737  C     
18   C         6.6100   17.1733   -8.1955  C     
19   C         6.1105   19.4352   -8.7720  C     
20   C         5.8869   18.5640  -10.0299  C     
21   N         6.7603   18.5550   -7.8313  N     
22   C         4.8403   20.0049   -8.2428  C     
23   O         4.1635   20.8707   -9.0255  O     
24   O         4.0916   19.3229   -7.3464  O     
25   N        14.3276   18.4431   -4.9500  N     
26   C        15.8705   20.2766   -4.4309  C     
27   C        14.7053   21.2018   -4.0147  C     
28   H        15.4114   18.5360   -3.2068  H     
29   H        16.3940   18.1923   -4.6222  H     
30   H        12.7751   17.9161   -7.7506  H     
31   H        11.8285   17.2997   -4.7616  H     
32   H         9.9311   18.8613   -5.0692  H     
33   H         7.8970   17.0888   -5.9624  H     
34   H         6.8734   17.3928   -4.0996  H     
35   H         9.2510   17.3060   -3.3584  H     
36   H         8.1631   18.0769   -2.1894  H     
37   H         9.2322   19.0766   -3.1864  H     
38   H         6.5840   19.7618   -2.9028  H     
39   H         6.9880   20.4135   -4.4733  H     
40   H         5.0276   18.9654   -5.4020  H     
41   H         4.5851   20.2899   -4.3049  H     
42   H         4.6430   18.6175   -3.7048  H     
43   H         6.1069   16.3955  -10.1889  H     
44   H         4.7104   16.9331   -9.2274  H     
45   H         6.1230   16.5979   -7.4058  H     
46   H         7.5905   16.7411   -8.4080  H     
47   H         6.7746   20.2621   -9.0480  H     
48   H         6.7767   18.6169  -10.6699  H     
49   H         5.0106   18.8537  -10.6166  H     
50   H        13.5022   18.7295   -4.5325  H     
51   H        16.7405   20.5203   -3.8166  H     
52   H        16.1290   20.4744   -5.4770  H     
53   H        13.8096   20.9698   -4.5904  H     
54   H        14.9758   22.2413   -4.2101  H     
55   H        14.4774   21.0819   -2.9540  H     
@<TRIPOS>BOND
     1    1   25 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   25 am
     6    4    5 1
     7    4   16 1
     8    5    6 1
     9    5   16 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   21 am
    17   12   13 1
    18   12   14 1
    19   14   15 1
    20   17   18 1
    21   17   20 1
    22   18   21 1
    23   19   20 1
    24   19   21 1
    25   19   22 1
    26   22   23 2
    27   22   24 1
    28   26   27 1
    29    1   28 1
    30    1   29 1
    31    4   30 1
    32    5   31 1
    33    8   32 1
    34    9   33 1
    35   12   34 1
    36   13   35 1
    37   13   36 1
    38   13   37 1
    39   14   38 1
    40   14   39 1
    41   15   40 1
    42   15   41 1
    43   15   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   20   48 1
    50   20   49 1
    51   25   50 1
    52   26   51 1
    53   26   52 1
    54   27   53 1
    55   27   54 1
    56   27   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5114
  Crash		| -1.3681
  Polar		| 4.3227
  FragIndex	| 1
  FragRMSD	| 1.156