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


@<TRIPOS>ATOM
1    C        14.7116   18.9778   -5.0896  C     
2    C        15.1168   20.4296   -5.4318  C     
3    O        13.5033   18.6002   -5.7663  O     
4    C        13.3590   18.2820   -7.0814  C     
5    O        14.4293   18.2719   -7.9046  O     
6    C        12.0301   17.9901   -7.6294  C     
7    C        10.8000   18.6439   -7.0198  C     
8    C         9.5411   18.6966   -7.7238  C     
9    O         9.4911   19.1471   -8.8630  O     
10   N         8.4598   18.3231   -7.0563  N     
11   C         7.1081   18.1431   -7.5439  C     
12   C         6.6192   19.1599   -8.4697  C     
13   O         6.8556   20.3400   -8.2434  O     
14   C         6.1044   17.9294   -6.3365  C     
15   C         6.5904   16.8046   -5.3605  C     
16   C         5.7769   19.2695   -5.5885  C     
17   C         5.0271   19.1290   -4.2365  C     
18   O        11.1662   17.2895   -6.7191  O     
19   N         5.8414   18.7855   -9.4790  N     
20   C         5.0960   19.6528  -10.3355  C     
21   C         4.6409   18.8624  -11.5868  C     
22   C         3.9458   20.1866   -9.5740  C     
23   O         3.7345   21.5224   -9.4839  O     
24   O         3.0759   19.3570   -8.9466  O     
25   H        15.5182   18.2872   -5.3450  H     
26   H        14.5275   18.9168   -4.0148  H     
27   H        15.3109   20.5335   -6.5045  H     
28   H        16.0257   20.7049   -4.8920  H     
29   H        14.3145   21.1166   -5.1587  H     
30   H        11.9443   17.6236   -8.6585  H     
31   H        10.9271   19.2984   -6.1495  H     
32   H         8.6347   17.9926   -6.1574  H     
33   H         7.1416   17.1863   -8.0889  H     
34   H         5.1546   17.5661   -6.7623  H     
35   H         6.8979   15.9096   -5.9248  H     
36   H         5.7830   16.4989   -4.6904  H     
37   H         7.4327   17.1507   -4.7510  H     
38   H         6.7025   19.8355   -5.4187  H     
39   H         5.1379   19.8720   -6.2340  H     
40   H         4.1838   18.4313   -4.3358  H     
41   H         4.6470   20.1100   -3.9216  H     
42   H         5.7107   18.7716   -3.4639  H     
43   H         5.6960   17.8264   -9.5926  H     
44   H         5.7343   20.4811  -10.6850  H     
45   H         5.5210   18.4774  -12.1181  H     
46   H         4.0776   19.5103  -12.2656  H     
47   H         4.0044   18.0126  -11.3134  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	| 5.1983
  Crash		| -1.7089
  Polar		| 4.0453
  FragIndex	| 1
  FragRMSD	| 0.530

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


@<TRIPOS>ATOM
1    C        15.0023   19.5838   -5.4490  C     
2    C        14.8341   20.5123   -4.2313  C     
3    O        13.7240   19.0865   -5.8799  O     
4    C        13.4784   18.4391   -7.0541  C     
5    O        14.4934   18.2420   -7.9307  O     
6    C        12.1187   18.0302   -7.4358  C     
7    C        10.8983   18.6966   -6.8020  C     
8    C         9.5990   18.6179   -7.4177  C     
9    O         9.5170   18.9392   -8.5973  O     
10   N         8.5446   18.3049   -6.6793  N     
11   C         7.1930   18.0646   -7.1223  C     
12   C         6.6528   19.0719   -8.0362  C     
13   O         7.0906   20.2185   -8.0423  O     
14   C         6.2382   17.8428   -5.9006  C     
15   C         6.7028   16.6094   -5.0656  C     
16   C         6.0120   19.1109   -4.9905  C     
17   C         4.6192   19.7571   -5.1630  C     
18   O        11.3800   17.4052   -6.3801  O     
19   N         5.7313   18.6906   -8.9115  N     
20   C         5.2016   19.4300  -10.0095  C     
21   C         4.0532   20.2310   -9.5181  C     
22   O         3.9316   21.5625   -9.7638  O     
23   O         3.0476   19.6092   -8.8543  O     
24   C         4.8999   18.5143  -11.2643  C     
25   C         5.8690   17.3031  -11.3766  C     
26   C         3.4039   18.0650  -11.5088  C     
27   C         2.6963   17.1530  -10.4447  C     
28   H        15.4651   20.1462   -6.2651  H     
29   H        15.6545   18.7451   -5.1841  H     
30   H        14.1983   21.3547   -4.4987  H     
31   H        15.8104   20.8940   -3.9213  H     
32   H        14.3827   19.9707   -3.4005  H     
33   H        11.9754   17.5057   -8.3801  H     
34   H        11.0503   19.4428   -6.0242  H     
35   H         8.7195   18.1780   -5.7275  H     
36   H         7.2496   17.1138   -7.6667  H     
37   H         5.2706   17.5264   -6.2986  H     
38   H         6.7901   15.7223   -5.7064  H     
39   H         5.9769   16.3889   -4.2717  H     
40   H         7.6822   16.7864   -4.5938  H     
41   H         6.1317   18.8735   -3.9215  H     
42   H         6.7597   19.8911   -5.1921  H     
43   H         4.4802   20.1021   -6.1894  H     
44   H         4.5076   20.6077   -4.4940  H     
45   H         3.8399   19.0270   -4.9299  H     
46   H         5.4567   17.7647   -8.8404  H     
47   H         5.9817   20.1365  -10.3211  H     
48   H         5.1475   19.1429  -12.1359  H     
49   H         6.9163   17.6270  -11.3177  H     
50   H         5.7242   16.7678  -12.3188  H     
51   H         5.7082   16.5839  -10.5737  H     
52   H         2.7980   18.9503  -11.6941  H     
53   H         3.3898   17.5289  -12.4649  H     
54   H         3.3090   16.2889  -10.2066  H     
55   H         1.7776   16.7752  -10.9037  H     
56   H         2.4352   17.6875   -9.4984  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	| 4.5628
  Crash		| -3.0909
  Polar		| 2.9613
  FragIndex	| 1
  FragRMSD	| 0.531

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


@<TRIPOS>ATOM
1    C        14.1266   15.6604   -5.4891  C     
2    C        15.4618   16.4203   -5.3325  C     
3    O        13.0663   16.4866   -5.9881  O     
4    C        13.1484   17.4626   -6.9301  C     
5    O        14.3252   17.8001   -7.5112  O     
6    C        11.9476   18.2535   -7.2224  C     
7    C        10.8565   17.6926   -8.1155  C     
8    C         9.5188   18.2206   -7.9845  C     
9    O         9.1400   19.0479   -8.8043  O     
10   N         8.7274   17.7451   -7.0351  N     
11   C         7.3441   18.0469   -6.7406  C     
12   C         6.6812   18.8958   -7.7298  C     
13   O         6.9238   20.0933   -7.7606  O     
14   C         7.2096   18.5980   -5.2835  C     
15   C         7.3160   17.4926   -4.1944  C     
16   O        11.8233   18.6268   -8.6021  O     
17   N         5.9047   18.3299   -8.6522  N     
18   C         5.2447   18.9592   -9.7516  C     
19   C         4.1106   19.7272   -9.1899  C     
20   O         4.1453   21.0736   -9.0961  O     
21   O         3.0394   19.0780   -8.6871  O     
22   C         4.7959   17.8760  -10.8020  C     
23   C         3.7878   18.4558  -11.8363  C     
24   O         8.1854   19.6147   -5.0285  O     
25   C         5.9934   17.2098  -11.5752  C     
26   C         6.7667   16.0912  -10.8381  C     
27   H        14.2645   14.7976   -6.1431  H     
28   H        13.8235   15.2911   -4.5091  H     
29   H        15.8503   16.7185   -6.3087  H     
30   H        16.1982   15.7754   -4.8483  H     
31   H        15.3252   17.3149   -4.7195  H     
32   H        11.6381   19.0264   -6.5153  H     
33   H        10.9975   16.6611   -8.4415  H     
34   H         9.1258   17.0595   -6.4726  H     
35   H         6.8379   17.0786   -6.7432  H     
36   H         6.2257   19.0647   -5.1652  H     
37   H         6.5031   16.7702   -4.3125  H     
38   H         7.2415   17.9330   -3.1976  H     
39   H         8.2694   16.9621   -4.2676  H     
40   H         5.8019   17.3710   -8.5931  H     
41   H         5.9333   19.6522  -10.2501  H     
42   H         4.2669   17.0777  -10.2738  H     
43   H         2.8685   18.7850  -11.3525  H     
44   H         3.5024   17.6977  -12.5703  H     
45   H         4.2257   19.3023  -12.3643  H     
46   H         9.0246   19.1449   -4.8335  H     
47   H         5.6136   16.7461  -12.4915  H     
48   H         6.7021   17.9852  -11.8771  H     
49   H         7.3926   16.5016  -10.0470  H     
50   H         7.4219   15.5716  -11.5422  H     
51   H         6.0739   15.3634  -10.4110  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	| 4.0245
  Crash		| -2.7823
  Polar		| 3.7511
  FragIndex	| 1
  FragRMSD	| 1.141

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


@<TRIPOS>ATOM
1    C        15.1574   18.3790   -6.1955  C     
2    C        13.1877   18.3432   -7.6818  C     
3    O        13.7300   18.9856   -8.5726  O     
4    C        11.8214   17.9296   -7.8923  C     
5    C        10.7257   18.6572   -7.1236  C     
6    C         9.4080   18.7327   -7.6875  C     
7    O         9.2870   19.1113   -8.8467  O     
8    N         8.3686   18.4374   -6.9186  N     
9    C         7.0238   18.1479   -7.3556  C     
10   C         6.5013   19.1199   -8.3272  C     
11   O         6.6592   20.3028   -8.0505  O     
12   C         6.0546   17.9503   -6.1167  C     
13   C         6.5669   16.8383   -5.1532  C     
14   O        11.1232   17.3119   -6.8028  O     
15   N        13.8239   18.0112   -6.5619  N     
16   C        15.1442   19.0705   -4.8829  C     
17   C        14.7301   20.4221   -4.7926  C     
18   C        15.5466   18.4049   -3.6991  C     
19   C        15.5220   19.0661   -2.4593  C     
20   C        15.1067   20.4070   -2.3837  C     
21   C        14.7168   21.0863   -3.5525  C     
22   C         5.7044   19.2970   -5.3864  C     
23   C         4.9675   19.1797   -4.0291  C     
24   C         4.9604   17.6336  -11.3516  C     
25   C         5.7753   17.4992  -10.0456  C     
26   C         5.1590   19.7925  -10.2804  C     
27   C         5.0770   19.1234  -11.6717  C     
28   N         5.8510   18.8126   -9.4742  N     
29   C         3.8405   20.1262   -9.6780  C     
30   O         2.6671   20.0382  -10.3499  O     
31   O         3.7681   20.5773   -8.4049  O     
32   H        15.7502   17.4551   -6.1600  H     
33   H        15.6351   19.0362   -6.9301  H     
34   H        11.5524   17.5160   -8.8656  H     
35   H        10.9923   19.3296   -6.3063  H     
36   H         8.5808   18.2236   -5.9940  H     
37   H         7.1036   17.1711   -7.8364  H     
38   H         5.1084   17.5748   -6.5245  H     
39   H         6.9988   16.0016   -5.7163  H     
40   H         5.7506   16.4391   -4.5407  H     
41   H         7.3434   17.2294   -4.4824  H     
42   H        13.3286   17.4782   -5.9181  H     
43   H        14.4348   20.9319   -5.6251  H     
44   H        15.8554   17.4316   -3.7370  H     
45   H        15.8095   18.5730   -1.6153  H     
46   H        15.0890   20.8856   -1.4804  H     
47   H        14.4258   22.0611   -3.4936  H     
48   H         6.6140   19.8903   -5.2422  H     
49   H         5.0378   19.8736   -6.0359  H     
50   H         4.1852   18.4188   -4.0740  H     
51   H         4.5036   20.1380   -3.7731  H     
52   H         5.6766   18.9203   -3.2331  H     
53   H         5.3631   17.0062  -12.1573  H     
54   H         3.9102   17.3674  -11.1767  H     
55   H         5.2771   16.7923   -9.3715  H     
56   H         6.7822   17.1306  -10.2853  H     
57   H         5.7250   20.7201  -10.4014  H     
58   H         6.0053   19.2963  -12.2149  H     
59   H         4.2489   19.4748  -12.2932  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	| 6.6455
  Crash		| -2.6329
  Polar		| 3.6417
  FragIndex	| 1
  FragRMSD	| 0.574

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


@<TRIPOS>ATOM
1    C        14.2292   17.6522   -5.9091  C     
2    C        13.1242   18.4725   -7.9778  C     
3    O        13.3430   19.1597   -8.9668  O     
4    C        11.8351   17.8250   -7.8974  C     
5    C        10.7777   18.6507   -7.1596  C     
6    C         9.4100   18.6378   -7.6284  C     
7    O         9.2150   18.9573   -8.7963  O     
8    N         8.4144   18.2931   -6.8206  N     
9    C         7.0840   17.9101   -7.2401  C     
10   C         6.4498   18.9195   -8.1190  C     
11   O         6.4628   20.0783   -7.7135  O     
12   C         6.1905   17.4743   -6.0073  C     
13   C         6.7840   16.2223   -5.2731  C     
14   O        11.2259   17.3804   -6.6774  O     
15   N        14.1485   18.3676   -7.1433  N     
16   C         5.8125   18.6051   -4.9678  C     
17   C         4.5097   19.3832   -5.3290  C     
18   C         5.1444   17.5676  -11.3017  C     
19   C         5.9183   17.4058   -9.9837  C     
20   C         5.2355   19.6876  -10.1389  C     
21   C         5.2107   19.0732  -11.5620  C     
22   N         5.9046   18.6865   -9.3319  N     
23   C         3.8841   20.0030   -9.5929  C     
24   O         3.7979   20.7079   -8.4425  O     
25   O         2.7573   19.5670  -10.2144  O     
26   C         1.4125   19.7005   -9.7598  C     
27   C        14.6713   18.5522   -4.7080  C     
28   C        14.2255   20.0299   -4.8176  C     
29   H        13.2813   17.1846   -5.6428  H     
30   H        14.9645   16.8460   -6.0356  H     
31   H        11.4726   17.3382   -8.8104  H     
32   H        11.0627   19.4310   -6.4472  H     
33   H         8.6526   18.1458   -5.8908  H     
34   H         7.2420   16.9865   -7.8030  H     
35   H         5.2481   17.1009   -6.4359  H     
36   H         7.1501   15.4864   -5.9899  H     
37   H         6.0170   15.7388   -4.6603  H     
38   H         7.6141   16.5192   -4.6227  H     
39   H        14.9296   18.9044   -7.3632  H     
40   H         5.6325   18.1749   -3.9732  H     
41   H         6.6428   19.3089   -4.8671  H     
42   H         4.5248   19.6894   -6.3688  H     
43   H         4.3985   20.2779   -4.6965  H     
44   H         3.6353   18.7400   -5.1835  H     
45   H         5.5933   16.9965  -12.1206  H     
46   H         4.1064   17.2552  -11.1634  H     
47   H         5.4473   16.6391   -9.3633  H     
48   H         6.9432   17.1106  -10.2067  H     
49   H         5.8141   20.6162  -10.1864  H     
50   H         6.1437   19.3080  -12.0843  H     
51   H         4.3744   19.4199  -12.1760  H     
52   H         1.2633   19.0447   -8.9040  H     
53   H         0.7397   19.3931  -10.5543  H     
54   H         1.2045   20.7278   -9.4835  H     
55   H        14.2378   18.1279   -3.7834  H     
56   H        15.7692   18.5199   -4.6037  H     
57   H        14.8505   20.5537   -5.5521  H     
58   H        14.3316   20.5298   -3.8446  H     
59   H        13.1799   20.0840   -5.1358  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	| 5.0569
  Crash		| -3.3795
  Polar		| 2.9454
  FragIndex	| 1
  FragRMSD	| 0.705

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


@<TRIPOS>ATOM
1    C        15.0864   18.3272   -6.2077  C     
2    C        13.1439   18.2461   -7.7153  C     
3    O        13.6404   18.9750   -8.5617  O     
4    C        11.7813   17.8200   -7.9247  C     
5    C        10.7077   18.5972   -7.1724  C     
6    C         9.3638   18.6791   -7.6880  C     
7    O         9.2039   19.1341   -8.8138  O     
8    N         8.3567   18.2604   -6.9368  N     
9    C         7.0098   18.0384   -7.3853  C     
10   C         6.5451   19.0580   -8.3419  C     
11   O         6.5649   20.2170   -7.9337  O     
12   C         6.0230   17.8540   -6.1667  C     
13   C         6.3039   16.5051   -5.4409  C     
14   O        11.0723   17.2504   -6.8100  O     
15   N        13.7901   17.8807   -6.6192  N     
16   C         5.9928   19.0497   -5.1427  C     
17   C         4.6100   19.7328   -4.9958  C     
18   C         5.1631   17.6818  -11.4827  C     
19   C         6.0804   17.5433  -10.2560  C     
20   C         5.2493   19.7812  -10.2934  C     
21   C         5.1116   19.1933  -11.7185  C     
22   N         6.0289   18.8067   -9.5627  N     
23   C         3.9309   19.9481   -9.6286  C     
24   O         3.8526   20.6397   -8.4501  O     
25   O         2.8100   19.5181  -10.2979  O     
26   C        15.0687   18.8785   -4.7622  C     
27   C        14.3222   20.2236   -4.6054  C     
28   C         1.4427   19.6100   -9.9047  C     
29   C         0.9516   18.4362   -9.1362  C     
30   C        -0.0687   16.2702   -7.5960  C     
31   C        -0.9490   17.2035   -8.1677  C     
32   C        -0.4415   18.2778   -8.9256  C     
33   C         1.8238   17.4670   -8.5693  C     
34   C         1.3179   16.4033   -7.7903  C     
35   H        15.7540   17.4650   -6.2434  H     
36   H        15.5032   19.0907   -6.8715  H     
37   H        11.4930   17.4180   -8.8993  H     
38   H        10.9880   19.2768   -6.3654  H     
39   H         8.5737   17.9413   -6.0462  H     
40   H         7.0457   17.0768   -7.9009  H     
41   H         5.0179   17.7425   -6.5851  H     
42   H         6.3236   15.6740   -6.1551  H     
43   H         5.5164   16.2996   -4.7148  H     
44   H         7.2636   16.5360   -4.9190  H     
45   H        13.3258   17.2792   -6.0210  H     
46   H         6.2771   18.7074   -4.1413  H     
47   H         6.7247   19.8119   -5.4352  H     
48   H         4.2238   20.0617   -5.9676  H     
49   H         4.6935   20.6063   -4.3457  H     
50   H         3.9053   19.0381   -4.5407  H     
51   H         5.5520   17.1412  -12.3470  H     
52   H         4.1594   17.3107  -11.2509  H     
53   H         5.7228   16.7099   -9.6506  H     
54   H         7.1171   17.3489  -10.5716  H     
55   H         5.7711   20.7394  -10.3583  H     
56   H         5.9606   19.5010  -12.3317  H     
57   H         4.1847   19.4965  -12.2280  H     
58   H        14.6082   18.1457   -4.0964  H     
59   H        16.0992   19.0249   -4.4305  H     
60   H        14.7946   21.0024   -5.2098  H     
61   H        14.3296   20.5434   -3.5586  H     
62   H        13.2812   20.1263   -4.9223  H     
63   H         1.3416   20.4800   -9.2644  H     
64   H         0.8134   19.7368  -10.7917  H     
65   H        -0.4311   15.4956   -7.0311  H     
66   H        -1.9572   17.1015   -8.0297  H     
67   H        -1.1033   18.9516   -9.3188  H     
68   H         2.8297   17.5302   -8.7087  H     
69   H         1.9623   15.7317   -7.3670  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	| 7.8980
  Crash		| -3.2139
  Polar		| 3.1738
  FragIndex	| 1
  FragRMSD	| 0.651

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


@<TRIPOS>ATOM
1    C        15.2540   18.3432   -6.2128  C     
2    C        13.2660   18.3023   -7.6748  C     
3    O        13.7833   18.9671   -8.5603  O     
4    C        11.8959   17.8835   -7.8613  C     
5    C        10.8223   18.6319   -7.0820  C     
6    C         9.4913   18.7294   -7.6270  C     
7    O         9.3750   19.0707   -8.7951  O     
8    N         8.4436   18.4518   -6.8699  N     
9    C         7.1219   18.1682   -7.3605  C     
10   C         6.6279   19.1379   -8.3504  C     
11   O         6.6916   20.3243   -8.0381  O     
12   C         6.0949   17.9504   -6.1929  C     
13   C         6.3891   16.6179   -5.4374  C     
14   O        11.1943   17.2830   -6.7670  O     
15   N        13.9199   17.9637   -6.5746  N     
16   C         5.9749   19.1396   -5.1701  C     
17   C         4.5662   19.7900   -5.1280  C     
18   C         5.2950   17.6036  -11.4310  C     
19   C         6.0660   17.5092  -10.1043  C     
20   C         5.3115   19.7641  -10.3427  C     
21   C         5.3136   19.1016  -11.7395  C     
22   N         6.0504   18.8234   -9.5234  N     
23   C         3.9480   20.0113   -9.7884  C     
24   O         3.7801   20.3963   -8.4841  O     
25   O         2.8416   19.6679  -10.5019  O     
26   C         1.4763   19.8053  -10.0689  C     
27   C         0.7897   18.5334   -9.7073  C     
28   C        -0.6130   16.1508   -9.0853  C     
29   C         0.4953   16.1057   -9.9535  C     
30   C         1.1814   17.2961  -10.2662  C     
31   C        -0.3310   18.5544   -8.8434  C     
32   C        -1.0238   17.3753   -8.5320  C     
33   C        15.2263   19.0537   -4.9080  C     
34   C        15.6204   18.4064   -3.7153  C     
35   C        15.5926   19.0881   -2.4853  C     
36   C        15.1651   20.4283   -2.4333  C     
37   C        14.7691   21.0816   -3.6109  C     
38   C        14.7977   20.4031   -4.8407  C     
39   H        15.8468   17.4264   -6.1556  H     
40   H        15.7336   18.9848   -6.9576  H     
41   H        11.6108   17.4747   -8.8328  H     
42   H        11.0948   19.2824   -6.2530  H     
43   H         8.6113   18.2883   -5.9334  H     
44   H         7.2312   17.1983   -7.8510  H     
45   H         5.1169   17.8057   -6.6646  H     
46   H         6.4003   15.7768   -6.1333  H     
47   H         5.6290   16.4160   -4.6834  H     
48   H         7.3587   16.6602   -4.9393  H     
49   H        13.4411   17.4108   -5.9360  H     
50   H         6.2341   18.7955   -4.1633  H     
51   H         6.6803   19.9339   -5.4195  H     
52   H         4.3507   20.2910   -6.0746  H     
53   H         4.5265   20.5308   -4.3272  H     
54   H         3.8023   19.0334   -4.9404  H     
55   H         5.7611   17.0086  -12.2195  H     
56   H         4.2640   17.2687  -11.2993  H     
57   H         5.5840   16.7718   -9.4571  H     
58   H         7.0963   17.2022  -10.3063  H     
59   H         5.8284   20.7241  -10.4217  H     
60   H         6.2444   19.3490  -12.2634  H     
61   H         4.4745   19.3936  -12.3747  H     
62   H         1.4630   20.5056   -9.2323  H     
63   H         0.9345   20.2621  -10.8941  H     
64   H        -1.1243   15.2935   -8.8696  H     
65   H         0.7939   15.2189  -10.3598  H     
66   H         1.9600   17.2470  -10.9267  H     
67   H        -0.6428   19.4373   -8.4354  H     
68   H        -1.8394   17.4094   -7.9170  H     
69   H        15.9312   17.4319   -3.7303  H     
70   H        15.8627   18.6081   -1.6256  H     
71   H        15.1393   20.9200   -1.5398  H     
72   H        14.4616   22.0562   -3.5752  H     
73   H        14.5014   20.8944   -5.6874  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	| 7.9134
  Crash		| -4.2829
  Polar		| 3.3682
  FragIndex	| 1
  FragRMSD	| 0.484

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


@<TRIPOS>ATOM
1    C        14.5924   19.0267   -4.9395  C     
2    C        13.3229   18.2968   -6.9845  C     
3    O        14.4198   18.2670   -7.7753  O     
4    C        12.0035   18.0088   -7.5794  C     
5    C        10.8074   18.7582   -7.0028  C     
6    C         9.6027   19.0028   -7.7506  C     
7    O         9.6973   19.2563   -8.9494  O     
8    N         8.4407   19.0383   -7.1138  N     
9    C         7.1549   19.2630   -7.7150  C     
10   C         6.7648   18.2283   -8.6758  C     
11   O         7.2485   17.1150   -8.4759  O     
12   O        11.0269   17.3598   -6.7593  O     
13   C         4.4993   17.8021  -11.5305  C     
14   C         5.6402   17.3156  -10.6279  C     
15   C         5.1793   19.5823  -10.0235  C     
16   C         4.5983   19.3249  -11.4334  C     
17   N         5.9081   18.3794   -9.6940  N     
18   C         4.1176   19.8697   -9.0293  C     
19   O         3.7747   21.1409   -8.7318  O     
20   O         3.3667   18.8787   -8.5016  O     
21   C        15.0433   20.4641   -5.2761  C     
22   O        13.4229   18.6350   -5.6693  O     
23   H        15.4080   18.3241   -5.1257  H     
24   H        14.3439   18.9826   -3.8776  H     
25   H        11.9353   17.7713   -8.6439  H     
26   H        10.9511   19.3323   -6.0853  H     
27   H         8.4577   18.8810   -6.1551  H     
28   H         6.4090   19.2762   -6.9157  H     
29   H         7.1637   20.2512   -8.1759  H     
30   H         4.6163   17.4512  -12.5549  H     
31   H         3.5342   17.4637  -11.1441  H     
32   H         5.3374   16.3958  -10.1202  H     
33   H         6.5375   17.1193  -11.2217  H     
34   H         5.8568   20.4413  -10.0957  H     
35   H         5.2987   19.6887  -12.1912  H     
36   H         3.6255   19.7957  -11.6021  H     
37   H        15.2777   20.5567   -6.3382  H     
38   H        15.9355   20.7190   -4.6993  H     
39   H        14.2498   21.1731   -5.0273  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	| 4.9419
  Crash		| -1.7536
  Polar		| 3.8692
  FragIndex	| 1
  FragRMSD	| 1.002

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


@<TRIPOS>ATOM
1    C        14.4387   19.7408   -5.1073  C     
2    C        15.6880   20.1574   -5.9028  C     
3    O        13.3982   19.0772   -5.8414  O     
4    C        13.3367   18.4498   -7.0449  C     
5    O        14.4278   18.2790   -7.8318  O     
6    C        12.0335   17.9676   -7.5358  C     
7    C        10.8096   18.6569   -6.9471  C     
8    C         9.5368   18.6528   -7.6142  C     
9    O         9.4808   19.0318   -8.7729  O     
10   N         8.4513   18.3156   -6.9311  N     
11   C         7.1627   18.0177   -7.5052  C     
12   C         6.6489   19.0751   -8.3921  C     
13   O         6.7690   20.2272   -7.9816  O     
14   C         6.1145   17.6068   -6.4003  C     
15   C         6.4997   16.2642   -5.7042  C     
16   C         5.7998   18.7449   -5.3639  C     
17   C         4.4834   19.5222   -5.5874  C     
18   O        11.1825   17.3142   -6.5934  O     
19   C         4.8781   17.7854  -11.3676  C     
20   C         5.8759   17.6025  -10.2115  C     
21   C         5.1627   19.8830  -10.1741  C     
22   C         4.8353   19.3014  -11.5659  C     
23   N         5.9423   18.8579   -9.5191  N     
24   C         3.9450   20.1862   -9.3783  C     
25   O         3.5830   21.4612   -9.1242  O     
26   O         3.1855   19.1991   -8.8537  O     
27   H        14.7341   19.0925   -4.2843  H     
28   H        13.9954   20.6420   -4.6807  H     
29   H        16.2194   19.2763   -6.2601  H     
30   H        16.3641   20.7294   -5.2655  H     
31   H        15.4045   20.7726   -6.7556  H     
32   H        11.9321   17.6420   -8.5743  H     
33   H        10.9237   19.3123   -6.0844  H     
34   H         8.5664   18.1332   -5.9856  H     
35   H         7.3333   17.1181   -8.1009  H     
36   H         5.1739   17.4035   -6.9275  H     
37   H         6.8495   15.5296   -6.4410  H     
38   H         5.6382   15.8344   -5.1886  H     
39   H         7.2980   16.4201   -4.9702  H     
40   H         5.8000   18.3231   -4.3481  H     
41   H         6.6027   19.4898   -5.4137  H     
42   H         4.3421   19.7354   -6.6565  H     
43   H         4.5251   20.4762   -5.0475  H     
44   H         3.6322   18.9467   -5.2150  H     
45   H         5.2020   17.2691  -12.2740  H     
46   H         3.8880   17.4237  -11.0778  H     
47   H         5.5319   16.7938   -9.5622  H     
48   H         6.8676   17.3558  -10.6096  H     
49   H         5.7501   20.7988  -10.3130  H     
50   H         5.6195   19.5938  -12.2700  H     
51   H         3.8713   19.6298  -11.9637  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	| 5.9313
  Crash		| -1.8489
  Polar		| 3.6748
  FragIndex	| 1
  FragRMSD	| 0.382

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


@<TRIPOS>ATOM
1    C        15.1303   18.3558   -6.2247  C     
2    C        13.1442   18.2731   -7.6936  C     
3    O        13.6430   18.9787   -8.5671  O     
4    C        11.7788   17.8503   -7.8881  C     
5    C        10.6888   18.6131   -7.1425  C     
6    C         9.3498   18.6660   -7.6796  C     
7    O         9.1967   19.0471   -8.8355  O     
8    N         8.3185   18.3506   -6.9013  N     
9    C         6.9706   18.1085   -7.3418  C     
10   C         6.4708   19.1005   -8.3048  C     
11   O         6.6177   20.2723   -7.9915  O     
12   C         5.9896   17.9219   -6.1147  C     
13   C         6.4943   16.8287   -5.1264  C     
14   C         5.6429   19.2738   -5.3960  C     
15   C         4.9243   19.2011   -4.0271  C     
16   O        11.0864   17.2849   -6.7643  O     
17   C         4.9888   17.6679  -11.3831  C     
18   C         5.7744   17.5244  -10.0599  C     
19   C         5.1361   19.8135  -10.2545  C     
20   C         5.0477   19.1706  -11.6639  C     
21   N         5.8168   18.8212   -9.4515  N     
22   C         3.8279   20.1406   -9.6298  C     
23   O         3.7995   20.7437   -8.4207  O     
24   O         2.6389   19.8308  -10.2097  O     
25   N        13.8248   17.9073   -6.6092  N     
26   C        15.1152   18.9334   -4.7852  C     
27   C        14.3555   20.2792   -4.6711  C     
28   H        15.8026   17.4945   -6.2519  H     
29   H        15.5347   19.1106   -6.9009  H     
30   H        11.4987   17.4092   -8.8467  H     
31   H        10.9719   19.3325   -6.3702  H     
32   H         8.5149   18.1521   -5.9732  H     
33   H         7.0129   17.1385   -7.8313  H     
34   H         5.0368   17.5320   -6.5105  H     
35   H         6.7575   15.9175   -5.6691  H     
36   H         5.7187   16.5636   -4.4018  H     
37   H         7.3762   17.1769   -4.5756  H     
38   H         6.5512   19.8799   -5.2872  H     
39   H         4.9542   19.8345   -6.0438  H     
40   H         4.1028   18.4792   -4.0477  H     
41   H         4.5249   20.1821   -3.7627  H     
42   H         5.6459   18.9119   -3.2512  H     
43   H         5.4480   17.0889  -12.1959  H     
44   H         3.9496   17.3456  -11.2530  H     
45   H         5.2719   16.7958   -9.4106  H     
46   H         6.7934   17.1779  -10.2770  H     
47   H         5.7162   20.7392  -10.3599  H     
48   H         5.9637   19.3929  -12.2193  H     
49   H         4.1844   19.5099  -12.2510  H     
50   H        13.3722   17.3084   -5.9932  H     
51   H        14.6530   18.2090   -4.1101  H     
52   H        16.1457   19.0898   -4.4588  H     
53   H        14.8080   21.0251   -5.3332  H     
54   H        14.4047   20.6456   -3.6433  H     
55   H        13.3078   20.1534   -4.9468  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	| 6.4501
  Crash		| -2.2879
  Polar		| 3.3338
  FragIndex	| 1
  FragRMSD	| 0.714

@<TRIPOS>MOLECULE
BindingDB_16510
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.2855   17.4634   -6.8488  C     
2    O        14.4717   17.8248   -7.3854  O     
3    C        12.0864   18.2241   -7.1848  C     
4    C        11.0611   17.6718   -8.1510  C     
5    C         9.7210   18.2062   -8.0531  C     
6    O         9.3596   19.0805   -8.8462  O     
7    N         8.8782   17.6107   -7.2187  N     
8    C         7.5314   17.9905   -6.8917  C     
9    O         6.1395   19.2372   -8.3136  O     
10   O        12.0761   18.5757   -8.5777  O     
11   C         7.4989   19.1488   -5.8451  C     
12   C         6.6843   18.8210   -4.5388  C     
13   C         7.6427   18.6773   -3.3182  C     
14   C         5.5629   19.8523   -4.2665  C     
15   C         6.7424   18.1763   -8.0936  C     
16   N         6.7868   17.2302   -9.0229  N     
17   C         6.5712   17.4519  -10.4179  C     
18   C         5.0736   17.6787  -10.8461  C     
19   C         4.4111   19.0518  -10.4930  C     
20   C         5.2697   20.3160  -10.8092  C     
21   C         3.0255   19.1839  -11.1961  C     
22   O        13.2680   16.6390   -5.7734  O     
23   H        11.8278   19.0851   -6.5587  H     
24   H        11.2077   16.6566   -8.5020  H     
25   H         9.2446   16.8462   -6.7184  H     
26   H         7.1359   17.0971   -6.4182  H     
27   H         8.5281   19.4074   -5.5835  H     
28   H         7.1153   20.0566   -6.3200  H     
29   H         6.1756   17.8590   -4.6397  H     
30   H         8.3767   17.8852   -3.5031  H     
31   H         7.0787   18.4182   -2.4252  H     
32   H         8.1732   19.6156   -3.1445  H     
33   H         5.9891   20.8439   -4.1164  H     
34   H         4.9931   19.5655   -3.3767  H     
35   H         4.8660   19.8807   -5.1126  H     
36   H         7.2191   16.3792   -8.7826  H     
37   H         7.1920   18.2993  -10.7267  H     
38   H         6.9347   16.5352  -10.9170  H     
39   H         5.0273   17.5137  -11.9261  H     
40   H         4.4561   16.8909  -10.4104  H     
41   H         4.2053   19.0847   -9.4176  H     
42   H         6.0674   20.4101  -10.0562  H     
43   H         4.6686   21.2263  -10.7747  H     
44   H         5.7275   20.1911  -11.8117  H     
45   H         3.1753   19.3923  -12.2626  H     
46   H         2.4507   19.9956  -10.7536  H     
47   H         2.4484   18.2570  -11.0855  H     
@<TRIPOS>BOND
     1    1    2 2
     2    3    1 1
     3    1   22 1
     4    3    4 1
     5    3   10 1
     6    4    5 1
     7    4   10 1
     8    5    6 2
     9    5    7 am
    10    7    8 1
    11    8   11 1
    12    8   15 1
    13    9   15 2
    14   11   12 1
    15   12   13 1
    16   12   14 1
    17   15   16 am
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   19   21 1
    23    3   23 1
    24    4   24 1
    25    7   25 1
    26    8   26 1
    27   11   27 1
    28   11   28 1
    29   12   29 1
    30   13   30 1
    31   13   31 1
    32   13   32 1
    33   14   33 1
    34   14   34 1
    35   14   35 1
    36   16   36 1
    37   17   37 1
    38   17   38 1
    39   18   39 1
    40   18   40 1
    41   19   41 1
    42   20   42 1
    43   20   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.3434
  Crash		| -2.7959
  Polar		| 2.2847
  FragIndex	| 1
  FragRMSD	| 1.289