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


@<TRIPOS>ATOM
1    C        16.5921   17.0552   -4.9699  C     
2    C        17.5338   15.9924   -5.5598  C     
3    O        15.2254   16.7068   -5.2286  O     
4    C        14.4540   17.1292   -6.2639  C     
5    O        14.9361   17.9360   -7.2406  O     
6    C        13.0439   16.7319   -6.3130  C     
7    C        12.0248   17.8458   -6.1935  C     
8    C        10.6847   17.7033   -6.6687  C     
9    O        10.4908   17.1237   -7.7376  O     
10   N         9.7043   18.2665   -5.9746  N     
11   C         8.3014   18.2255   -6.2897  C     
12   C         7.9421   19.1016   -7.4382  C     
13   O         8.7935   19.3635   -8.4553  O     
14   O         6.7347   19.7288   -7.4604  O     
15   C         7.4225   18.4832   -5.0128  C     
16   C         7.8240   17.5451   -3.8401  C     
17   C         7.3499   19.9740   -4.5393  C     
18   C         5.9105   20.4199   -4.1801  C     
19   O        12.3103   16.9539   -5.1072  O     
20   H        16.7343   17.1149   -3.8897  H     
21   H        16.8368   18.0302   -5.3961  H     
22   H        17.3130   15.0150   -5.1119  H     
23   H        18.5742   16.2505   -5.3493  H     
24   H        17.3940   15.9234   -6.6378  H     
25   H        12.7542   15.8198   -6.8378  H     
26   H        12.3811   18.8526   -5.9681  H     
27   H         9.9663   18.7066   -5.1434  H     
28   H         8.0754   17.2129   -6.6226  H     
29   H         6.4121   18.1778   -5.2979  H     
30   H         7.8053   16.5033   -4.1564  H     
31   H         7.1216   17.6482   -3.0142  H     
32   H         8.8214   17.7799   -3.4703  H     
33   H         7.9835   20.1220   -3.6627  H     
34   H         7.7159   20.6468   -5.3176  H     
35   H         5.2530   20.2926   -5.0456  H     
36   H         5.9002   21.4716   -3.8952  H     
37   H         5.5145   19.8316   -3.3495  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	| 4.9736
  Crash		| -0.7996
  Polar		| 3.0906
  FragIndex	| 1
  FragRMSD	| 0.583

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


@<TRIPOS>ATOM
1    C        16.6930   16.9631   -5.0541  C     
2    C        17.6036   15.8762   -5.6536  C     
3    O        15.3124   16.6229   -5.2363  O     
4    C        14.4924   17.0878   -6.2128  C     
5    O        14.9255   17.9231   -7.1837  O     
6    C        13.0742   16.7170   -6.1958  C     
7    C        12.0590   17.8465   -6.1813  C     
8    C        10.7091   17.6446   -6.6375  C     
9    O        10.5409   17.0733   -7.7078  O     
10   N         9.7089   18.1386   -5.9239  N     
11   C         8.3032   18.0209   -6.2272  C     
12   C         7.8910   18.7788   -7.4213  C     
13   O         8.7133   19.4373   -8.0494  O     
14   C         7.4332   18.3663   -4.9638  C     
15   C         7.8400   17.5098   -3.7298  C     
16   C         7.3664   19.8929   -4.5897  C     
17   C         5.9439   20.3610   -4.1972  C     
18   O        12.3815   17.0928   -5.0040  O     
19   N         6.6161   18.7667   -7.8119  N     
20   C         6.0421   19.5589   -8.8663  C     
21   C         6.0523   18.7560  -10.1927  C     
22   C         4.6821   20.0219   -8.5128  C     
23   O         4.0391   19.6253   -7.3819  O     
24   O         4.0722   20.9527   -9.2720  O     
25   H        16.8864   17.0535   -3.9841  H     
26   H        16.9227   17.9267   -5.5128  H     
27   H        17.4169   14.9217   -5.1605  H     
28   H        18.6511   16.1509   -5.5166  H     
29   H        17.4041   15.7714   -6.7208  H     
30   H        12.7751   15.7267   -6.5430  H     
31   H        12.4221   18.8720   -6.0822  H     
32   H         9.9558   18.5833   -5.0983  H     
33   H         8.1156   16.9643   -6.4505  H     
34   H         6.4176   18.0364   -5.2031  H     
35   H         7.8320   16.4457   -3.9807  H     
36   H         7.1383   17.6678   -2.9099  H     
37   H         8.8402   17.7697   -3.3741  H     
38   H         8.0410   20.1118   -3.7572  H     
39   H         7.6906   20.5090   -5.4288  H     
40   H         5.2509   20.1950   -5.0253  H     
41   H         5.9510   21.4291   -3.9687  H     
42   H         5.5871   19.8160   -3.3193  H     
43   H         6.0065   18.1999   -7.3095  H     
44   H         6.6408   20.4618   -9.0154  H     
45   H         7.0719   18.4428  -10.4317  H     
46   H         5.6887   19.3718  -11.0202  H     
47   H         5.4240   17.8653  -10.1113  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	| 7.9478
  Crash		| -1.1013
  Polar		| 5.1644
  FragIndex	| 1
  FragRMSD	| 0.584

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


@<TRIPOS>ATOM
1    C        16.6651   17.0049   -5.0040  C     
2    C        17.6277   15.9646   -5.6043  C     
3    O        15.2972   16.6431   -5.2448  O     
4    C        14.4946   17.1160   -6.2348  C     
5    O        14.9512   17.9425   -7.2138  O     
6    C        13.0865   16.7288   -6.2641  C     
7    C        12.0501   17.8434   -6.1738  C     
8    C        10.6967   17.6522   -6.6301  C     
9    O        10.5140   17.0235   -7.6677  O     
10   N         9.7111   18.1853   -5.9241  N     
11   C         8.3053   18.0521   -6.2165  C     
12   C         7.8785   18.7717   -7.4179  C     
13   O         8.6815   19.4260   -8.0717  O     
14   C         7.4472   18.4383   -4.9569  C     
15   C         7.8506   17.6133   -3.6973  C     
16   C         7.3942   19.9709   -4.6348  C     
17   C         5.9936   20.4586   -4.1954  C     
18   O        12.3787   17.0084   -5.0483  O     
19   N         6.5806   18.7402   -7.7574  N     
20   C         5.9536   19.4034   -8.8605  C     
21   C         4.6130   19.9103   -8.4472  C     
22   O         4.0498   19.6233   -7.2513  O     
23   O         4.0255   20.8918   -9.1760  O     
24   C         5.9647   18.4279  -10.0998  C     
25   C         5.3327   17.0407   -9.8132  C     
26   C         5.4547   19.0816  -11.4383  C     
27   C         4.0482   18.6631  -11.9549  C     
28   H        16.8061   17.0479   -3.9176  H     
29   H        16.9144   17.9977   -5.4027  H     
30   H        17.4698   14.9902   -5.1247  H     
31   H        18.6693   16.2775   -5.4479  H     
32   H        17.4412   15.8681   -6.6780  H     
33   H        12.7972   15.7673   -6.7042  H     
34   H        12.4130   18.8628   -6.0147  H     
35   H         9.9738   18.6656   -5.1173  H     
36   H         8.1312   16.9800   -6.4032  H     
37   H         6.4349   18.1114   -5.1812  H     
38   H         7.8103   16.5404   -3.9018  H     
39   H         7.1650   17.8165   -2.8711  H     
40   H         8.8614   17.8668   -3.3678  H     
41   H         8.1247   20.2199   -3.8481  H     
42   H         7.6685   20.5584   -5.5122  H     
43   H         5.2554   20.2608   -4.9776  H     
44   H         6.0193   21.5338   -4.0196  H     
45   H         5.6837   19.9472   -3.2787  H     
46   H         6.0275   18.1598   -7.2203  H     
47   H         6.5408   20.2859   -9.1286  H     
48   H         7.0293   18.2328  -10.2692  H     
49   H         5.8599   16.5233   -9.0048  H     
50   H         5.3908   16.4000  -10.6888  H     
51   H         4.2945   17.1457   -9.5215  H     
52   H         5.4778   20.1751  -11.3429  H     
53   H         6.1742   18.8381  -12.2279  H     
54   H         4.0369   17.6092  -12.2334  H     
55   H         3.7843   19.2401  -12.8481  H     
56   H         3.2932   18.8412  -11.1839  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	| 9.7089
  Crash		| -1.4461
  Polar		| 5.2321
  FragIndex	| 1
  FragRMSD	| 1.023

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


@<TRIPOS>ATOM
1    C        16.5493   16.9534   -4.8836  C     
2    C        17.5657   15.9815   -5.5050  C     
3    O        15.2165   16.6069   -5.2788  O     
4    C        14.4894   17.1252   -6.3041  C     
5    O        14.9960   18.0350   -7.1789  O     
6    C        13.0765   16.7454   -6.4428  C     
7    C        12.0355   17.8351   -6.2990  C     
8    C        10.6691   17.6606   -6.6991  C     
9    O        10.4153   16.9966   -7.6931  O     
10   N         9.7509   18.3028   -5.9976  N     
11   C         8.3315   18.2566   -6.2082  C     
12   C         7.8716   18.9522   -7.4149  C     
13   O         8.6508   19.5978   -8.1107  O     
14   C         7.6081   18.8082   -4.9318  C     
15   C         8.0468   18.1006   -3.6187  C     
16   O        12.3653   16.9328   -5.2194  O     
17   N         6.5933   18.8483   -7.7421  N     
18   C         5.8981   19.4283   -8.8556  C     
19   C         4.6006   19.9868   -8.3728  C     
20   O         3.8922   19.3386   -7.4154  O     
21   O         3.9365   20.9057   -9.1121  O     
22   C         5.7695   18.3568  -10.0073  C     
23   C         4.8366   17.1590   -9.6162  C     
24   O         7.8117   20.2187   -4.8016  O     
25   C         5.4178   19.0241  -11.3773  C     
26   C         4.0316   18.6752  -11.9796  C     
27   H        16.5948   16.8852   -3.7980  H     
28   H        16.8018   17.9767   -5.1690  H     
29   H        17.3502   14.9583   -5.1980  H     
30   H        18.5793   16.2379   -5.1823  H     
31   H        17.5248   16.0418   -6.5939  H     
32   H        12.8155   15.8013   -6.9247  H     
33   H        12.3691   18.8479   -6.0565  H     
34   H        10.0698   18.8063   -5.2318  H     
35   H         8.0598   17.2017   -6.3085  H     
36   H         6.5296   18.6500   -5.0340  H     
37   H         7.8947   17.0242   -3.7087  H     
38   H         7.4526   18.4712   -2.7803  H     
39   H         9.0993   18.2973   -3.4106  H     
40   H         6.0582   18.2718   -7.1687  H     
41   H         6.4771   20.2800   -9.2500  H     
42   H         6.7768   17.9268  -10.1357  H     
43   H         5.0899   16.7532   -8.6383  H     
44   H         4.9411   16.3446  -10.3399  H     
45   H         3.7924   17.4833   -9.6049  H     
46   H         8.5535   20.4256   -5.4009  H     
47   H         5.4340   20.1140  -11.2817  H     
48   H         6.1892   18.7308  -12.1090  H     
49   H         3.9200   17.5869  -12.0779  H     
50   H         3.9464   19.1437  -12.9627  H     
51   H         3.2350   19.0752  -11.3389  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	| 7.9582
  Crash		| -1.1911
  Polar		| 5.4268
  FragIndex	| 1
  FragRMSD	| 1.043

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


@<TRIPOS>ATOM
1    C        15.1170   20.1289   -5.2283  C     
2    C        13.9711   18.5028   -6.6678  C     
3    O        15.0008   18.1332   -7.2152  O     
4    C        12.7238   17.9753   -7.1604  C     
5    C        11.6751   17.4234   -6.2145  C     
6    C        10.2961   17.3974   -6.6557  C     
7    O         9.9522   16.5568   -7.4800  O     
8    N         9.4348   18.1942   -6.0469  N     
9    C         7.9976   18.0638   -6.0517  C     
10   C         7.3893   18.8515   -7.1355  C     
11   O         7.5963   20.0588   -7.1035  O     
12   C         7.4327   18.3914   -4.6215  C     
13   C         8.2194   17.6223   -3.5139  C     
14   O        12.5922   16.5632   -6.9112  O     
15   N        13.9710   19.4063   -5.6976  N     
16   C        16.2749   19.3338   -4.7217  C     
17   C        16.2422   17.9247   -4.5633  C     
18   C        17.4687   20.0215   -4.3928  C     
19   C        18.6188   19.3167   -3.9953  C     
20   C        18.5833   17.9148   -3.8641  C     
21   C        17.3867   17.2217   -4.1316  C     
22   C         7.3563   19.9244   -4.2578  C     
23   C         5.8965   20.4517   -4.1952  C     
24   C         5.4769   16.9494   -9.6682  C     
25   C         6.3743   16.9996   -8.4121  C     
26   C         5.9477   19.2585   -9.0872  C     
27   C         5.6485   18.3419  -10.2926  C     
28   N         6.6102   18.3860   -8.1335  N     
29   C         4.7320   19.8965   -8.5153  C     
30   O         4.1736   19.5056   -7.3388  O     
31   O         4.0851   20.8531   -9.2212  O     
32   H        15.4538   20.7701   -6.0479  H     
33   H        14.7896   20.7877   -4.4271  H     
34   H        12.4145   18.2359   -8.1814  H     
35   H        11.8855   17.4595   -5.1403  H     
36   H         9.8086   18.7852   -5.3733  H     
37   H         7.7628   17.0123   -6.2121  H     
38   H         6.4205   17.9712   -4.5924  H     
39   H         8.2429   16.5516   -3.7318  H     
40   H         7.7285   17.7732   -2.5516  H     
41   H         9.2445   17.9875   -3.4411  H     
42   H        13.1152   19.6613   -5.3214  H     
43   H        15.3919   17.3916   -4.7635  H     
44   H        17.5170   21.0466   -4.4625  H     
45   H        19.4923   19.8197   -3.8058  H     
46   H        19.4247   17.3981   -3.5738  H     
47   H        17.3539   16.2038   -4.0230  H     
48   H         7.8104   20.1242   -3.2811  H     
49   H         7.9284   20.5116   -4.9841  H     
50   H         5.3496   20.1795   -5.0963  H     
51   H         5.9100   21.5389   -4.0999  H     
52   H         5.3933   20.0150   -3.3256  H     
53   H         5.7827   16.1541  -10.3648  H     
54   H         4.4237   16.7904   -9.3817  H     
55   H         5.8662   16.5054   -7.5798  H     
56   H         7.3201   16.4844   -8.6212  H     
57   H         6.6254   20.0428   -9.4300  H     
58   H         6.5115   18.3307  -10.9652  H     
59   H         4.7595   18.6510  -10.8614  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	| 8.0785
  Crash		| -1.1116
  Polar		| 4.4136
  FragIndex	| 1
  FragRMSD	| 0.900

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


@<TRIPOS>ATOM
1    C        15.2233   18.6798   -3.8060  C     
2    C        14.4390   17.8601   -6.0025  C     
3    O        14.8080   17.5120   -7.1081  O     
4    C        13.0207   17.7506   -5.7268  C     
5    C        11.9717   18.0730   -6.7891  C     
6    C        10.6082   17.6035   -6.6260  C     
7    O        10.4214   16.4091   -6.8363  O     
8    N         9.6206   18.4474   -6.3363  N     
9    C         8.2220   18.1190   -6.1951  C     
10   C         7.4175   18.9164   -7.1463  C     
11   O         7.5059   20.1320   -7.0114  O     
12   C         7.7368   18.2316   -4.6997  C     
13   C         8.6102   17.3560   -3.7579  C     
14   O        12.4003   19.0485   -5.8289  O     
15   N        15.3751   18.3027   -5.1729  N     
16   C         7.6169   19.6950   -4.1138  C     
17   C         6.1504   20.2014   -4.0245  C     
18   C         5.4015   16.9953   -9.5718  C     
19   C         6.4427   17.0489   -8.4357  C     
20   C         5.8637   19.2911   -9.0178  C     
21   C         5.5123   18.3813  -10.2167  C     
22   N         6.6207   18.4415   -8.1211  N     
23   C         4.6659   19.8882   -8.3692  C     
24   O         4.3383   19.5865   -7.0767  O     
25   O         3.9108   20.7663   -9.1012  O     
26   C         2.7997   21.5316   -8.6096  C     
27   C        15.4674   20.1894   -3.5792  C     
28   C        14.7845   21.0815   -4.6436  C     
29   H        14.2401   18.4072   -3.4035  H     
30   H        15.9664   18.1194   -3.2348  H     
31   H        12.6985   17.2178   -4.8342  H     
32   H        12.3454   18.2272   -7.8044  H     
33   H         9.8623   19.3731   -6.1874  H     
34   H         8.0815   17.0643   -6.4482  H     
35   H         6.7451   17.7803   -4.6705  H     
36   H         8.6620   16.3254   -4.1227  H     
37   H         8.1697   17.3385   -2.7590  H     
38   H         9.6282   17.7440   -3.6705  H     
39   H        16.2782   18.3549   -5.5361  H     
40   H         8.0273   19.7571   -3.0930  H     
41   H         8.1908   20.4032   -4.7199  H     
42   H         5.6452   20.0864   -4.9922  H     
43   H         6.1369   21.2640   -3.7535  H     
44   H         5.6003   19.6373   -3.2597  H     
45   H         5.6053   16.1966  -10.2894  H     
46   H         4.3957   16.8633   -9.1599  H     
47   H         6.0691   16.4936   -7.5760  H     
48   H         7.3862   16.6177   -8.7767  H     
49   H         6.4878   20.1115   -9.3911  H     
50   H         6.3368   18.3866  -10.9387  H     
51   H         4.5892   18.6715  -10.7386  H     
52   H         1.8709   21.0429   -8.9147  H     
53   H         2.8203   21.6504   -7.5168  H     
54   H         2.8377   22.5266   -9.0580  H     
55   H        15.0851   20.4608   -2.5993  H     
56   H        16.5411   20.3897   -3.5861  H     
57   H        15.2229   20.9177   -5.6334  H     
58   H        14.9089   22.1359   -4.3742  H     
59   H        13.7139   20.8596   -4.6942  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	| 5.7777
  Crash		| -3.7542
  Polar		| 3.0768
  FragIndex	| 1
  FragRMSD	| 1.042

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


@<TRIPOS>ATOM
1    C        15.4184   20.1964   -5.6810  C     
2    C        13.9888   18.5007   -6.7222  C     
3    O        14.8966   18.1244   -7.4554  O     
4    C        12.7719   17.7174   -6.7244  C     
5    C        11.4420   18.3724   -6.3613  C     
6    C        10.1348   17.8048   -6.5934  C     
7    O        10.0243   16.7186   -7.1531  O     
8    N         9.0825   18.4901   -6.1690  N     
9    C         7.6983   18.1010   -6.1993  C     
10   C         7.0225   18.8044   -7.3043  C     
11   O         7.0418   20.0303   -7.2300  O     
12   C         7.0383   18.3319   -4.7851  C     
13   C         7.7594   17.4881   -3.6889  C     
14   O        12.1610   17.5260   -5.4480  O     
15   N        14.1887   19.4887   -5.8532  N     
16   C         6.9006   19.8274   -4.3123  C     
17   C         5.4343   20.3022   -4.1940  C     
18   C         5.9340   16.7024  -10.1404  C     
19   C         6.5532   16.8517   -8.7377  C     
20   C         5.8069   19.0126   -9.4357  C     
21   C         5.9776   18.1284  -10.6948  C     
22   N         6.4636   18.2489   -8.3959  N     
23   C         4.4006   19.3501   -9.0820  C     
24   O         4.1276   19.9190   -7.8812  O     
25   O         3.3996   19.1170   -9.9801  O     
26   C        15.4890   20.8964   -4.2993  C     
27   C        16.9422   21.0401   -3.7932  C     
28   C         2.0030   19.4392   -9.8829  C     
29   C         1.1629   18.2217   -9.7237  C     
30   C        -0.4863   15.9232   -9.4957  C     
31   C         0.6729   15.8813  -10.2872  C     
32   C         1.4890   17.0253  -10.4092  C     
33   C        -0.0230   18.2539   -8.9528  C     
34   C        -0.8375   17.1111   -8.8304  C     
35   H        16.2403   19.4757   -5.7630  H     
36   H        15.5358   20.9459   -6.4725  H     
37   H        12.6968   16.8577   -7.3936  H     
38   H        11.4879   19.4050   -6.0103  H     
39   H         9.2702   19.3636   -5.7981  H     
40   H         7.6420   17.0236   -6.3781  H     
41   H         6.0333   17.8997   -4.8524  H     
42   H         7.7380   16.4239   -3.9355  H     
43   H         7.2539   17.6175   -2.7293  H     
44   H         8.8014   17.7999   -3.5736  H     
45   H        13.4521   19.7285   -5.2674  H     
46   H         7.3606   19.9784   -3.3287  H     
47   H         7.4203   20.5048   -4.9935  H     
48   H         4.9215   20.1923   -5.1526  H     
49   H         5.4102   21.3536   -3.8986  H     
50   H         4.9066   19.7131   -3.4387  H     
51   H         6.5040   16.0127  -10.7691  H     
52   H         4.9011   16.3492  -10.0681  H     
53   H         6.0198   16.2260   -8.0126  H     
54   H         7.6059   16.5514   -8.7742  H     
55   H         6.3418   19.9511   -9.6298  H     
56   H         6.9615   18.3018  -11.1403  H     
57   H         5.2204   18.2964  -11.4618  H     
58   H        15.0358   21.8896   -4.3740  H     
59   H        14.9238   20.3173   -3.5630  H     
60   H        17.4095   20.0567   -3.6942  H     
61   H        16.9651   21.5268   -2.8156  H     
62   H        17.5249   21.6390   -4.4954  H     
63   H         1.8153   20.1501   -9.0658  H     
64   H         1.7141   19.9284  -10.8147  H     
65   H        -1.0806   15.0985   -9.4062  H     
66   H         0.9168   15.0222  -10.7839  H     
67   H         2.3217   16.9758  -11.0033  H     
68   H        -0.3152   19.1214   -8.4933  H     
69   H        -1.6906   17.1560   -8.2701  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	| 7.3787
  Crash		| -1.9967
  Polar		| 1.9013
  FragIndex	| 1
  FragRMSD	| 1.005

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


@<TRIPOS>ATOM
1    C        16.4491   16.0156   -5.5545  C     
2    C        14.2646   16.8771   -6.3109  C     
3    O        14.7443   17.7563   -7.0135  O     
4    C        12.8460   16.6256   -6.3959  C     
5    C        11.8467   17.7718   -6.3533  C     
6    C        10.4971   17.6112   -6.8317  C     
7    O        10.3000   17.0681   -7.9117  O     
8    N         9.5143   18.1845   -6.1425  N     
9    C         8.1009   18.2141   -6.4670  C     
10   C         7.8088   19.0211   -7.6834  C     
11   O         8.7864   19.4914   -8.2634  O     
12   C         7.3251   18.6065   -5.1510  C     
13   C         7.7438   17.7477   -3.9126  C     
14   O        12.1250   16.9603   -5.2020  O     
15   N        15.0153   16.0457   -5.6018  N     
16   C         7.3805   20.1339   -4.8159  C     
17   C         6.0763   20.6871   -4.1964  C     
18   C         5.0197   20.0625   -9.8787  C     
19   C         6.5032   19.9508   -9.5052  C     
20   C         5.2953   19.0047   -7.7098  C     
21   C         4.3143   19.8746   -8.5326  C     
22   N         6.6051   19.2908   -8.2327  N     
23   C         4.9414   17.5749   -7.7825  C     
24   O         4.2153   17.0195   -6.7837  O     
25   O         5.3250   16.8452   -8.8601  O     
26   C         5.1240   15.4428   -9.0603  C     
27   C         6.0556   14.9722  -10.1092  C     
28   C         7.8203   14.0755  -12.1362  C     
29   C         8.1297   13.8502  -10.7839  C     
30   C         7.2524   14.2955   -9.7754  C     
31   C         5.7615   15.2009  -11.4743  C     
32   C         6.6360   14.7496  -12.4799  C     
33   C        17.0736   14.9515   -6.3939  C     
34   C        18.4411   15.0622   -6.7460  C     
35   C        19.0614   14.0922   -7.5585  C     
36   C        18.3281   12.9896   -8.0262  C     
37   C        16.9784   12.8450   -7.6653  C     
38   C        16.3605   13.8138   -6.8500  C     
39   H        16.8437   16.9925   -5.8459  H     
40   H        16.7471   15.8499   -4.5176  H     
41   H        12.5115   15.6813   -6.8305  H     
42   H        12.2377   18.7845   -6.2377  H     
43   H         9.7825   18.6276   -5.3188  H     
44   H         7.8021   17.1898   -6.7115  H     
45   H         6.2792   18.3418   -5.3206  H     
46   H         7.7105   16.6830   -4.1593  H     
47   H         7.0599   17.9238   -3.0779  H     
48   H         8.7559   17.9981   -3.5796  H     
49   H        14.5567   15.3332   -5.1300  H     
50   H         8.2060   20.3299   -4.1270  H     
51   H         7.5766   20.7249   -5.7140  H     
52   H         5.2270   20.5243   -4.8628  H     
53   H         6.1731   21.7618   -4.0299  H     
54   H         5.8740   20.1994   -3.2417  H     
55   H         4.8029   21.0374  -10.3288  H     
56   H         4.7302   19.2690  -10.5767  H     
57   H         7.0232   19.3765  -10.2764  H     
58   H         6.9367   20.9504   -9.4253  H     
59   H         5.2093   19.3348   -6.6758  H     
60   H         4.1916   20.8556   -8.0556  H     
61   H         3.3193   19.4310   -8.6579  H     
62   H         5.2960   14.9336   -8.1090  H     
63   H         4.0942   15.2482   -9.3672  H     
64   H         8.4535   13.7458  -12.8686  H     
65   H         8.9899   13.3579  -10.5316  H     
66   H         7.4950   14.1211   -8.7980  H     
67   H         4.9023   15.6872  -11.7455  H     
68   H         6.4015   14.9003  -13.4639  H     
69   H        18.9950   15.8617   -6.4267  H     
70   H        20.0471   14.1898   -7.8105  H     
71   H        18.7793   12.2889   -8.6186  H     
72   H        16.4456   12.0344   -7.9899  H     
73   H        15.3816   13.6765   -6.5950  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	| 7.8554
  Crash		| -4.0718
  Polar		| 2.4564
  FragIndex	| 1
  FragRMSD	| 1.413

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


@<TRIPOS>ATOM
1    C        16.3971   17.1607   -5.0639  C     
2    C        14.2796   17.2026   -6.3903  C     
3    O        14.7489   18.0165   -7.3685  O     
4    C        12.8820   16.7767   -6.4541  C     
5    C        11.8150   17.8466   -6.3390  C     
6    C        10.4659   17.6161   -6.7913  C     
7    O        10.2926   17.0211   -7.8421  O     
8    N         9.4665   18.0805   -6.0589  N     
9    C         8.0709   17.8597   -6.2925  C     
10   C         7.4567   18.7998   -7.2336  C     
11   O         7.4390   19.9643   -6.8586  O     
12   O        12.1620   16.9839   -5.2406  O     
13   C         6.6444   17.4817  -10.5257  C     
14   C         7.0118   17.2226   -9.0571  C     
15   C         6.0379   19.4075   -9.1623  C     
16   C         5.6199   18.6134  -10.4292  C     
17   N         6.8538   18.4868   -8.3940  N     
18   C         4.8262   19.9386   -8.4658  C     
19   O         4.4352   19.4940   -7.2440  O     
20   O         4.0407   20.8778   -9.0572  O     
21   C        17.3674   16.0566   -5.5048  C     
22   O        15.0489   16.7850   -5.3544  O     
23   H        16.4741   17.3095   -3.9861  H     
24   H        16.6572   18.0985   -5.5523  H     
25   H        12.6205   15.8446   -6.9634  H     
26   H        12.1221   18.8722   -6.1284  H     
27   H         9.7113   18.5553   -5.2454  H     
28   H         7.9254   16.8188   -6.5852  H     
29   H         7.5695   17.9805   -5.3238  H     
30   H         7.5234   17.8244  -11.0843  H     
31   H         6.2274   16.5895  -11.0030  H     
32   H         6.3414   16.4750   -8.6193  H     
33   H         8.0384   16.8574   -9.0191  H     
34   H         6.6490   20.2628   -9.4715  H     
35   H         5.6249   19.2434  -11.3258  H     
36   H         4.6214   18.1703  -10.3271  H     
37   H        17.1496   15.1245   -4.9782  H     
38   H        18.3946   16.3525   -5.2812  H     
39   H        17.2805   15.8969   -6.5817  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	| 3.8521
  Crash		| -0.5079
  Polar		| 3.3280
  FragIndex	| 1
  FragRMSD	| 0.716

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


@<TRIPOS>ATOM
1    C        16.1344   15.8638   -5.4502  C     
2    C        16.9447   16.9544   -4.7210  C     
3    O        14.7356   16.1858   -5.5004  O     
4    C        14.1296   17.1260   -6.2713  C     
5    O        14.8419   17.8711   -7.1499  O     
6    C        12.6842   17.3427   -6.1176  C     
7    C        11.8655   18.1044   -7.1372  C     
8    C        10.4409   17.8804   -7.1798  C     
9    O        10.0261   17.1487   -8.0751  O     
10   N         9.6174   18.3975   -6.2721  N     
11   C         8.1958   18.1512   -6.1789  C     
12   C         7.4439   18.9203   -7.1852  C     
13   O         7.5774   20.1409   -7.1103  O     
14   C         7.6793   18.3661   -4.7076  C     
15   C         8.5283   17.5461   -3.6866  C     
16   C         7.5800   19.8657   -4.2405  C     
17   C         6.1206   20.3847   -4.1598  C     
18   O        12.4117   18.7477   -5.9771  O     
19   C         5.5484   16.9339   -9.6629  C     
20   C         6.5257   17.0204   -8.4725  C     
21   C         5.9038   19.2538   -9.0692  C     
22   C         5.5971   18.3371  -10.2729  C     
23   N         6.6634   18.4189   -8.1649  N     
24   C         4.6736   19.8206   -8.4590  C     
25   O         3.9861   20.7757   -9.1158  O     
26   O         4.1518   19.3711   -7.2943  O     
27   H        16.5211   15.7143   -6.4607  H     
28   H        16.2370   14.9289   -4.9011  H     
29   H        16.8369   17.9170   -5.2236  H     
30   H        18.0033   16.6821   -4.7085  H     
31   H        16.5960   17.0555   -3.6911  H     
32   H        12.1559   16.7756   -5.3471  H     
33   H        12.3767   18.3822   -8.0651  H     
34   H        10.0289   18.9307   -5.5652  H     
35   H         8.0632   17.0859   -6.3675  H     
36   H         6.6796   17.9137   -4.6630  H     
37   H         8.5411   16.4892   -3.9604  H     
38   H         8.0934   17.6337   -2.6894  H     
39   H         9.5508   17.9112   -3.6488  H     
40   H         8.0262   20.0139   -3.2507  H     
41   H         8.1351   20.5104   -4.9287  H     
42   H         5.5818   20.1571   -5.0814  H     
43   H         6.1121   21.4661   -4.0075  H     
44   H         5.5970   19.9008   -3.3196  H     
45   H         5.8508   16.1711  -10.3872  H     
46   H         4.5402   16.7119   -9.3045  H     
47   H         6.1272   16.4652   -7.6176  H     
48   H         7.4960   16.6058   -8.7636  H     
49   H         6.5188   20.0868   -9.4273  H     
50   H         6.4207   18.3903  -10.9945  H     
51   H         4.6656   18.5922  -10.7864  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	| 6.4851
  Crash		| -0.8041
  Polar		| 4.4330
  FragIndex	| 1
  FragRMSD	| 1.012

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


@<TRIPOS>ATOM
1    C        15.8405   18.8344   -4.6251  C     
2    C        14.2371   17.7997   -6.1796  C     
3    O        15.0103   17.8064   -7.1290  O     
4    C        12.9266   17.2492   -6.4106  C     
5    C        11.7280   18.1774   -6.2526  C     
6    C        10.4240   17.9159   -6.7910  C     
7    O        10.2830   17.1175   -7.7225  O     
8    N         9.3850   18.4335   -6.1479  N     
9    C         7.9889   18.1541   -6.3918  C     
10   C         7.4612   18.9851   -7.4838  C     
11   O         7.6238   20.1976   -7.3664  O     
12   C         7.1521   18.2289   -5.0624  C     
13   C         7.9793   17.7484   -3.8183  C     
14   C         6.4656   19.6146   -4.7702  C     
15   C         5.3809   19.5930   -3.6673  C     
16   O        12.0666   17.1778   -5.2655  O     
17   C         6.3607   17.3141  -10.5070  C     
18   C         6.8501   17.2099   -9.0495  C     
19   C         5.8747   19.3646   -9.3261  C     
20   C         5.3219   18.4395  -10.4370  C     
21   N         6.7566   18.5371   -8.5387  N     
22   C         4.7723   19.9952   -8.5564  C     
23   O         4.0178   20.9378   -9.1584  O     
24   O         4.1726   19.3366   -7.5378  O     
25   N        14.5876   18.2555   -4.9835  N     
26   C        15.9151   20.3649   -4.8887  C     
27   C        14.7213   21.1441   -4.2707  C     
28   H        15.9979   18.6615   -3.5574  H     
29   H        16.6566   18.3402   -5.1593  H     
30   H        12.8174   16.3862   -7.0698  H     
31   H        11.9304   19.1852   -5.8804  H     
32   H         9.6002   19.0154   -5.3933  H     
33   H         7.9318   17.0983   -6.6700  H     
34   H         6.3303   17.5018   -5.1729  H     
35   H         8.5182   16.8203   -4.0479  H     
36   H         7.3212   17.5517   -2.9629  H     
37   H         8.7141   18.5166   -3.5238  H     
38   H         7.2311   20.3578   -4.5026  H     
39   H         5.9503   19.9564   -5.6746  H     
40   H         4.7126   18.7373   -3.7975  H     
41   H         4.7887   20.5147   -3.7253  H     
42   H         5.8408   19.5422   -2.6729  H     
43   H         7.1815   17.6093  -11.1669  H     
44   H         5.9297   16.3776  -10.8614  H     
45   H         6.2137   16.5359   -8.4688  H     
46   H         7.8772   16.8308   -9.0540  H     
47   H         6.4599   20.1582   -9.7930  H     
48   H         5.2321   18.9589  -11.3981  H     
49   H         4.3486   18.0115  -10.1746  H     
50   H        13.9187   18.1976   -4.2852  H     
51   H        16.8402   20.7515   -4.4573  H     
52   H        15.9368   20.5635   -5.9611  H     
53   H        13.8062   20.9082   -4.8114  H     
54   H        14.9023   22.2262   -4.3332  H     
55   H        14.5955   20.8784   -3.2159  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	| 7.6900
  Crash		| -1.1024
  Polar		| 3.5980
  FragIndex	| 1
  FragRMSD	| 0.951

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


@<TRIPOS>ATOM
1    C        14.4695   16.8922   -6.4102  C     
2    O        14.9724   17.9455   -7.0954  O     
3    C        13.0324   16.6270   -6.4367  C     
4    C        12.0726   17.7915   -6.2816  C     
5    C        10.7208   17.6907   -6.7458  C     
6    O        10.4773   17.0657   -7.7751  O     
7    N         9.7917   18.4071   -6.1182  N     
8    C         8.3932   18.4769   -6.4440  C     
9    O         8.9945   19.3842   -8.5027  O     
10   O        12.3760   16.9092   -5.1888  O     
11   C         7.6538   19.5307   -5.5494  C     
12   C         7.0599   18.9738   -4.2149  C     
13   C         8.1313   18.7612   -3.1105  C     
14   C         5.9176   19.8910   -3.7041  C     
15   C         8.1594   18.7625   -7.8585  C     
16   N         7.0062   18.3852   -8.3912  N     
17   C         6.5880   18.5249   -9.7482  C     
18   C         5.2456   17.7684   -9.9701  C     
19   C         4.9847   17.2926  -11.4313  C     
20   C         5.9140   16.1141  -11.8535  C     
21   C         3.4923   16.8818  -11.6067  C     
22   O        15.3008   16.0729   -5.7304  O     
23   H        12.6733   15.6993   -6.8837  H     
24   H        12.5096   18.7860   -6.1476  H     
25   H        10.0998   18.9076   -5.3430  H     
26   H         7.9794   17.4917   -6.2129  H     
27   H         8.3287   20.3659   -5.3318  H     
28   H         6.8163   19.9504   -6.1208  H     
29   H         6.6055   18.0012   -4.4278  H     
30   H         8.8866   18.0458   -3.4351  H     
31   H         7.6650   18.3649   -2.2075  H     
32   H         8.6222   19.7045   -2.8588  H     
33   H         6.3002   20.8895   -3.4886  H     
34   H         5.4781   19.4761   -2.7981  H     
35   H         5.1253   19.9763   -4.4495  H     
36   H         6.3978   17.8985   -7.8125  H     
37   H         6.4581   19.5799  -10.0367  H     
38   H         7.3699   18.0838  -10.3682  H     
39   H         5.2035   16.8993   -9.3054  H     
40   H         4.4470   18.4507   -9.6526  H     
41   H         5.1674   18.1323  -12.1103  H     
42   H         6.9483   16.4500  -11.9679  H     
43   H         5.5978   15.6977  -12.8129  H     
44   H         5.8857   15.3146  -11.1049  H     
45   H         3.2540   16.0277  -10.9679  H     
46   H         3.2894   16.6095  -12.6431  H     
47   H         2.8337   17.7126  -11.3425  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	| 6.7761
  Crash		| -1.3714
  Polar		| 3.0869
  FragIndex	| 1
  FragRMSD	| 0.698