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


@<TRIPOS>ATOM
1    C        15.9324   20.3125   -5.4791  C     
2    C        15.7090   21.2819   -4.3045  C     
3    O        14.8214   19.4144   -5.5895  O     
4    C        14.5033   18.6846   -6.6925  C     
5    O        15.2355   18.7668   -7.8227  O     
6    C        13.3328   17.7934   -6.6990  C     
7    C        12.0401   18.4186   -6.2045  C     
8    C        10.7456   18.0005   -6.6853  C     
9    O        10.6440   17.4284   -7.7632  O     
10   N         9.6845   18.3659   -5.9792  N     
11   C         8.3047   18.1313   -6.3200  C     
12   C         7.8611   18.9125   -7.5081  C     
13   O         8.7364   19.5113   -8.3517  O     
14   O         6.5415   19.0863   -7.7472  O     
15   C         7.3724   18.3820   -5.0798  C     
16   C         7.7518   17.4382   -3.8982  C     
17   C         7.3317   19.8871   -4.6407  C     
18   C         5.9435   20.3936   -4.1830  C     
19   O        12.7346   17.4100   -5.4543  O     
20   H        16.0405   20.8835   -6.4057  H     
21   H        16.8481   19.7426   -5.3113  H     
22   H        14.8130   21.8794   -4.4791  H     
23   H        16.5671   21.9504   -4.2057  H     
24   H        15.5886   20.7238   -3.3738  H     
25   H        13.2195   17.0741   -7.5139  H     
26   H        12.1119   19.4004   -5.7282  H     
27   H         9.8679   18.8126   -5.1363  H     
28   H         8.2143   17.0754   -6.5992  H     
29   H         6.3558   18.1013   -5.3793  H     
30   H         7.7551   16.3981   -4.2282  H     
31   H         7.0272   17.5235   -3.0877  H     
32   H         8.7424   17.6786   -3.5047  H     
33   H         8.0520   20.0584   -3.8365  H     
34   H         7.6287   20.5199   -5.4802  H     
35   H         5.1872   20.1943   -4.9465  H     
36   H         5.9842   21.4740   -4.0134  H     
37   H         5.6490   19.9091   -3.2515  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	| 6.1170
  Crash		| -1.0671
  Polar		| 3.0290
  FragIndex	| 1
  FragRMSD	| 0.139

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


@<TRIPOS>ATOM
1    C        15.8881   20.3306   -5.4375  C     
2    C        15.6763   21.2637   -4.2311  C     
3    O        14.7693   19.4504   -5.5808  O     
4    C        14.4773   18.6979   -6.6758  C     
5    O        15.2455   18.7641   -7.7870  O     
6    C        13.3127   17.7955   -6.6835  C     
7    C        12.0241   18.4715   -6.2485  C     
8    C        10.7288   18.0678   -6.7231  C     
9    O        10.6371   17.4920   -7.8058  O     
10   N         9.6771   18.4217   -6.0075  N     
11   C         8.3004   18.1528   -6.3167  C     
12   C         7.8100   18.8804   -7.4860  C     
13   O         8.5668   19.6313   -8.1044  O     
14   C         7.4102   18.3732   -5.0435  C     
15   C         7.7183   17.3466   -3.9060  C     
16   C         7.4303   19.8364   -4.5121  C     
17   C         6.0373   20.4411   -4.1885  C     
18   O        12.6640   17.4476   -5.4545  O     
19   N         6.5591   18.7125   -7.8880  N     
20   C         5.8442   19.4638   -8.8753  C     
21   C         5.8239   18.7280  -10.2382  C     
22   C         4.4665   19.6812   -8.3700  C     
23   O         3.7439   18.6730   -7.8247  O     
24   O         3.8952   20.9099   -8.3720  O     
25   H        16.0160   20.9298   -6.3447  H     
26   H        16.7979   19.7416   -5.2788  H     
27   H        14.8477   21.9440   -4.4211  H     
28   H        16.5780   21.8526   -4.0463  H     
29   H        15.4573   20.6781   -3.3373  H     
30   H        13.1969   17.0800   -7.5018  H     
31   H        12.0996   19.4541   -5.7723  H     
32   H         9.8721   18.8939   -5.1718  H     
33   H         8.2319   17.0849   -6.5455  H     
34   H         6.3779   18.1833   -5.3524  H     
35   H         7.8386   16.3510   -4.3285  H     
36   H         6.8965   17.3240   -3.1879  H     
37   H         8.6276   17.6086   -3.3727  H     
38   H         8.0714   19.9209   -3.6169  H     
39   H         7.8629   20.4827   -5.2886  H     
40   H         5.3111   20.2341   -4.9868  H     
41   H         6.1123   21.5322   -4.0896  H     
42   H         5.6550   20.0214   -3.2617  H     
43   H         6.0485   18.0231   -7.4384  H     
44   H         6.2928   20.4471   -9.0423  H     
45   H         6.8477   18.5816  -10.5891  H     
46   H         5.2828   19.3226  -10.9838  H     
47   H         5.3384   17.7486  -10.1496  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	| 7.6559
  Crash		| -1.5580
  Polar		| 4.5150
  FragIndex	| 1
  FragRMSD	| 0.682

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


@<TRIPOS>ATOM
1    C        15.9667   20.2438   -5.3091  C     
2    C        15.6565   21.2231   -4.1654  C     
3    O        14.8611   19.3570   -5.4882  O     
4    C        14.5463   18.6652   -6.6170  C     
5    O        15.2858   18.7800   -7.7434  O     
6    C        13.3773   17.7781   -6.6418  C     
7    C        12.0845   18.4601   -6.2077  C     
8    C        10.7868   18.0769   -6.6803  C     
9    O        10.6641   17.4178   -7.7038  O     
10   N         9.7423   18.5318   -6.0015  N     
11   C         8.3605   18.2478   -6.2680  C     
12   C         7.8519   18.9638   -7.4314  C     
13   O         8.5719   19.6768   -8.1308  O     
14   C         7.5170   18.4632   -4.9523  C     
15   C         8.0356   17.5776   -3.7860  C     
16   C         7.3722   19.9648   -4.5202  C     
17   C         5.9239   20.3682   -4.1666  C     
18   O        12.7145   17.4410   -5.4120  O     
19   N         6.5766   18.7800   -7.7615  N     
20   C         5.8154   19.3574   -8.8169  C     
21   C         4.4639   19.5772   -8.2654  C     
22   O         3.8494   20.7765   -8.3366  O     
23   O         3.7622   18.5716   -7.7007  O     
24   C         5.8482   18.4671  -10.1223  C     
25   C         5.2788   17.0086   -9.9011  C     
26   C         5.2409   19.2132  -11.3727  C     
27   C         3.8419   18.7205  -11.8574  C     
28   H        16.1516   20.8055   -6.2295  H     
29   H        16.8630   19.6675   -5.0656  H     
30   H        14.8085   21.8554   -4.4339  H     
31   H        16.5257   21.8545   -3.9804  H     
32   H        15.4149   20.6773   -3.2517  H     
33   H        13.2734   17.0420   -7.4406  H     
34   H        12.1774   19.4340   -5.7263  H     
35   H         9.9386   19.0493   -5.2096  H     
36   H         8.2845   17.1829   -6.5006  H     
37   H         6.5147   18.0821   -5.1759  H     
38   H         8.0438   16.5270   -4.0776  H     
39   H         7.3855   17.6839   -2.9169  H     
40   H         9.0474   17.8597   -3.4912  H     
41   H         8.0006   20.1703   -3.6510  H     
42   H         7.7053   20.6330   -5.3178  H     
43   H         5.2633   20.2112   -5.0237  H     
44   H         5.8919   21.4266   -3.9037  H     
45   H         5.5603   19.7786   -3.3219  H     
46   H         6.0985   18.1423   -7.2027  H     
47   H         6.2209   20.3276   -9.0866  H     
48   H         6.9253   18.3124  -10.3503  H     
49   H         5.7860   16.5069   -9.0630  H     
50   H         5.4589   16.3783  -10.7826  H     
51   H         4.1991   17.0133   -9.6998  H     
52   H         5.1572   20.2799  -11.1326  H     
53   H         5.9597   19.1022  -12.2044  H     
54   H         3.8662   17.6392  -12.0918  H     
55   H         3.5572   19.2806  -12.7664  H     
56   H         3.1010   18.9180  -11.0580  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	| 9.7703
  Crash		| -1.8036
  Polar		| 4.4977
  FragIndex	| 1
  FragRMSD	| 0.141

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


@<TRIPOS>ATOM
1    C        15.8190   20.3534   -5.4196  C     
2    C        15.6035   21.3067   -4.2284  C     
3    O        14.6894   19.4868   -5.5859  O     
4    C        14.4246   18.7294   -6.6860  C     
5    O        15.2394   18.7818   -7.7667  O     
6    C        13.2314   17.8736   -6.7758  C     
7    C        11.9546   18.4785   -6.2341  C     
8    C        10.6262   18.1313   -6.6749  C     
9    O        10.4570   17.4256   -7.6735  O     
10   N         9.6156   18.5906   -5.9586  N     
11   C         8.2045   18.4058   -6.1822  C     
12   C         7.7197   19.0240   -7.4203  C     
13   O         8.4844   19.6546   -8.1483  O     
14   C         7.4131   18.9505   -4.9450  C     
15   C         7.8189   18.3117   -3.5921  C     
16   O        12.6308   17.3888   -5.5635  O     
17   N         6.4376   18.8908   -7.7284  N     
18   C         5.7521   19.4340   -8.8582  C     
19   C         4.3406   19.6505   -8.4437  C     
20   O         3.5732   18.6442   -7.9499  O     
21   O         3.8328   20.9092   -8.3436  O     
22   C         5.9626   18.5492  -10.1294  C     
23   C         5.5795   17.0527   -9.9480  C     
24   O         7.5580   20.3755   -4.8465  O     
25   C         5.3786   19.1417  -11.4503  C     
26   C         3.9412   18.7258  -11.8329  C     
27   H        15.9739   20.9412   -6.3290  H     
28   H        16.7114   19.7504   -5.2391  H     
29   H        14.8227   22.0348   -4.4591  H     
30   H        16.5297   21.8442   -4.0084  H     
31   H        15.3096   20.7390   -3.3432  H     
32   H        13.1077   17.2159   -7.6431  H     
33   H        12.0558   19.3974   -5.6446  H     
34   H         9.8685   19.0647   -5.1510  H     
35   H         8.0183   17.3288   -6.2387  H     
36   H         6.3453   18.7357   -5.0922  H     
37   H         7.8597   17.2266   -3.6803  H     
38   H         7.0911   18.5718   -2.8207  H     
39   H         8.8011   18.6781   -3.2766  H     
40   H         5.9044   18.3687   -7.1158  H     
41   H         6.1554   20.4274   -9.0890  H     
42   H         7.0511   18.5365  -10.2922  H     
43   H         6.1594   16.6071   -9.1323  H     
44   H         5.7897   16.4840  -10.8558  H     
45   H         4.5170   16.9403   -9.7162  H     
46   H         6.7708   20.6741   -4.3176  H     
47   H         5.4250   20.2321  -11.4082  H     
48   H         6.0299   18.8351  -12.2790  H     
49   H         3.8846   17.6449  -12.0162  H     
50   H         3.6536   19.2327  -12.7605  H     
51   H         3.2248   18.9973  -11.0571  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	| 7.7377
  Crash		| -1.7695
  Polar		| 4.4270
  FragIndex	| 1
  FragRMSD	| 0.843

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


@<TRIPOS>ATOM
1    C        15.2357   20.3370   -5.0032  C     
2    C        14.1712   18.8765   -6.7014  C     
3    O        15.1859   18.7938   -7.3869  O     
4    C        12.9729   18.2366   -7.2169  C     
5    C        11.8534   17.8189   -6.2801  C     
6    C        10.4844   17.6022   -6.6918  C     
7    O        10.2166   16.8168   -7.5937  O     
8    N         9.5393   18.2645   -6.0377  N     
9    C         8.1140   18.1150   -6.1831  C     
10   C         7.5100   18.9489   -7.2336  C     
11   O         7.6049   20.1636   -7.0886  O     
12   C         7.3879   18.3541   -4.8052  C     
13   C         8.0215   17.4935   -3.6748  C     
14   O        12.7856   16.8788   -6.8284  O     
15   N        14.1490   19.6230   -5.5943  N     
16   C        16.3609   19.4679   -4.5554  C     
17   C        16.1823   18.0736   -4.4314  C     
18   C        17.6228   20.0237   -4.2294  C     
19   C        18.6826   19.1959   -3.8105  C     
20   C        18.4983   17.8089   -3.7125  C     
21   C        17.2420   17.2405   -4.0258  C     
22   C         7.2720   19.8677   -4.3667  C     
23   C         5.8221   20.3472   -4.1382  C     
24   C         5.6450   17.0298   -9.7955  C     
25   C         6.6567   17.0959   -8.6357  C     
26   C         5.8721   19.3148   -9.0350  C     
27   C         5.5789   18.4782  -10.2937  C     
28   N         6.7281   18.4781   -8.2235  N     
29   C         4.6306   19.6677   -8.2896  C     
30   O         3.9022   18.7391   -7.6225  O     
31   O         4.0480   20.8690   -8.4775  O     
32   H        15.5673   21.1189   -5.6984  H     
33   H        14.8435   20.8411   -4.1156  H     
34   H        12.7228   18.3940   -8.2681  H     
35   H        12.0178   17.8766   -5.2091  H     
36   H         9.8535   18.8682   -5.3448  H     
37   H         7.9671   17.0655   -6.4510  H     
38   H         6.3708   17.9560   -4.9181  H     
39   H         8.0127   16.4310   -3.9503  H     
40   H         7.4415   17.6099   -2.7553  H     
41   H         9.0565   17.7946   -3.4777  H     
42   H        13.3020   19.6991   -5.1273  H     
43   H        15.2791   17.6464   -4.6587  H     
44   H        17.7718   21.0313   -4.2753  H     
45   H        19.5953   19.6017   -3.5779  H     
46   H        19.2660   17.2023   -3.4208  H     
47   H        17.1041   16.2311   -3.9487  H     
48   H         7.8273   20.0449   -3.4327  H     
49   H         7.7300   20.5282   -5.1088  H     
50   H         5.2385   20.2612   -5.0584  H     
51   H         5.8267   21.3954   -3.8250  H     
52   H         5.3427   19.7499   -3.3554  H     
53   H         5.9731   16.3521  -10.5856  H     
54   H         4.6642   16.7047   -9.4352  H     
55   H         6.3273   16.4493   -7.8210  H     
56   H         7.6453   16.7721   -8.9777  H     
57   H         6.3821   20.2332   -9.3408  H     
58   H         6.3581   18.6478  -11.0433  H     
59   H         4.6077   18.7045  -10.7452  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	| 7.2309
  Crash		| -2.0093
  Polar		| 3.9273
  FragIndex	| 1
  FragRMSD	| 1.032

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


@<TRIPOS>ATOM
1    C        15.1939   18.9467   -4.3500  C     
2    C        14.3097   18.2640   -6.5588  C     
3    O        14.6580   18.0318   -7.7089  O     
4    C        12.9665   17.8949   -6.1538  C     
5    C        11.7412   18.1915   -7.0207  C     
6    C        10.4180   17.6589   -6.7659  C     
7    O        10.2535   16.4495   -6.8840  O     
8    N         9.4236   18.4933   -6.4621  N     
9    C         8.0250   18.1692   -6.2973  C     
10   C         7.2534   18.8896   -7.3261  C     
11   O         7.2800   20.1123   -7.2458  O     
12   C         7.5445   18.4025   -4.8149  C     
13   C         8.3805   17.5500   -3.8133  C     
14   O        12.1458   19.0332   -5.9350  O     
15   N        15.2699   18.7003   -5.7566  N     
16   C         7.4562   19.8981   -4.3248  C     
17   C         6.0034   20.4015   -4.1302  C     
18   C         5.9903   16.7913  -10.0932  C     
19   C         6.7101   16.9449   -8.7429  C     
20   C         5.9451   19.1131   -9.4084  C     
21   C         6.0462   18.2104  -10.6662  C     
22   N         6.6303   18.3399   -8.3906  N     
23   C         4.5654   19.4899   -8.9891  C     
24   O         4.3542   20.0377   -7.7681  O     
25   O         3.5284   19.3848   -9.8636  O     
26   C         2.1616   19.7380   -9.6480  C     
27   C        14.6970   20.3816   -4.0154  C     
28   C        15.7302   21.4865   -4.3501  C     
29   H        14.5479   18.1974   -3.8759  H     
30   H        16.2005   18.8047   -3.9338  H     
31   H        12.8331   17.1274   -5.3997  H     
32   H        11.8935   18.6746   -7.9970  H     
33   H         9.6650   19.4319   -6.3560  H     
34   H         7.8954   17.0994   -6.4610  H     
35   H         6.5388   17.9693   -4.7625  H     
36   H         8.3744   16.4964   -4.0972  H     
37   H         7.9572   17.6295   -2.8089  H     
38   H         9.4156   17.8981   -3.7789  H     
39   H        16.1517   18.8196   -6.1596  H     
40   H         7.9635   20.0316   -3.3631  H     
41   H         7.9668   20.5617   -5.0276  H     
42   H         5.3975   20.1922   -5.0137  H     
43   H         5.9969   21.4794   -3.9579  H     
44   H         5.5487   19.9076   -3.2674  H     
45   H         6.4893   16.0679  -10.7456  H     
46   H         4.9511   16.4844   -9.9431  H     
47   H         6.2368   16.3109   -7.9884  H     
48   H         7.7591   16.6538   -8.8608  H     
49   H         6.4852   20.0375   -9.6386  H     
50   H         7.0148   18.3576  -11.1524  H     
51   H         5.2638   18.3853  -11.4091  H     
52   H         1.7174   19.0825   -8.8958  H     
53   H         1.6184   19.6111  -10.5846  H     
54   H         2.0739   20.7811   -9.3290  H     
55   H        13.7761   20.5910   -4.5465  H     
56   H        14.4819   20.4272   -2.9346  H     
57   H        16.5642   21.4755   -3.6347  H     
58   H        15.2383   22.4606   -4.2985  H     
59   H        16.1236   21.3430   -5.3594  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	| 7.9705
  Crash		| -2.0001
  Polar		| 2.7421
  FragIndex	| 1
  FragRMSD	| 1.006

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


@<TRIPOS>ATOM
1    C        15.8352   20.2419   -5.3916  C     
2    C        14.3665   18.7640   -6.6786  C     
3    O        15.1213   18.7341   -7.6538  O     
4    C        13.1816   17.9259   -6.7294  C     
5    C        11.8564   18.5549   -6.3121  C     
6    C        10.5628   18.1083   -6.7624  C     
7    O        10.4705   17.3977   -7.7656  O     
8    N         9.4982   18.5101   -6.0748  N     
9    C         8.1177   18.1771   -6.2975  C     
10   C         7.4951   18.8723   -7.4370  C     
11   O         7.6254   20.0940   -7.4430  O     
12   C         7.3284   18.4177   -4.9515  C     
13   C         7.8508   17.4846   -3.8174  C     
14   O        12.5243   17.5595   -5.5091  O     
15   N        14.6146   19.5334   -5.6222  N     
16   C         7.2864   19.9152   -4.4594  C     
17   C         5.8469   20.4190   -4.1393  C     
18   C         5.9241   16.6742   -9.9474  C     
19   C         6.6870   16.8867   -8.6315  C     
20   C         6.0485   19.0462   -9.4463  C     
21   C         6.0208   18.0447  -10.6236  C     
22   N         6.7652   18.3052   -8.4197  N     
23   C         4.7014   19.4719   -9.0157  C     
24   O         4.4102   19.8247   -7.7340  O     
25   O         3.7094   19.4688   -9.9588  O     
26   C        15.8162   21.1823   -4.1569  C     
27   C        15.7186   20.4479   -2.7839  C     
28   C         2.3220   19.7913   -9.7510  C     
29   C         1.3976   18.6211   -9.7486  C     
30   C        -0.4590   16.4644   -9.8470  C     
31   C        -0.8091   17.6701   -9.2114  C     
32   C         0.1080   18.7333   -9.1634  C     
33   C         1.7418   17.3946  -10.3832  C     
34   C         0.8144   16.3294  -10.4395  C     
35   H        16.6462   19.5203   -5.2562  H     
36   H        16.0848   20.8679   -6.2557  H     
37   H        13.1062   17.1668   -7.5154  H     
38   H        11.9030   19.5161   -5.7860  H     
39   H         9.7144   19.0430   -5.2877  H     
40   H         8.1058   17.1097   -6.4624  H     
41   H         6.3107   18.0810   -5.1341  H     
42   H         7.8006   16.4338   -4.1191  H     
43   H         7.2257   17.6131   -2.9249  H     
44   H         8.8871   17.7307   -3.5567  H     
45   H        13.9557   19.5370   -4.8956  H     
46   H         7.8916   20.0567   -3.5555  H     
47   H         7.7192   20.5877   -5.2046  H     
48   H         5.2041   20.2624   -5.0119  H     
49   H         5.8772   21.4897   -3.9127  H     
50   H         5.4487   19.8744   -3.2822  H     
51   H         6.3750   15.8896  -10.5602  H     
52   H         4.8857   16.4141   -9.7574  H     
53   H         6.1585   16.3940   -7.8061  H     
54   H         7.6885   16.4536   -8.7212  H     
55   H         6.5845   19.9268   -9.7638  H     
56   H         6.9604   18.1020  -11.1839  H     
57   H         5.1881   18.2061  -11.3202  H     
58   H        16.7416   21.7854   -4.1455  H     
59   H        14.9661   21.8748   -4.2192  H     
60   H        14.7192   20.0064   -2.6825  H     
61   H        15.8625   21.1556   -1.9600  H     
62   H        16.4740   19.6575   -2.7062  H     
63   H         2.2034   20.3689   -8.8157  H     
64   H         2.0007   20.4356  -10.5689  H     
65   H        -1.1358   15.6903   -9.8948  H     
66   H        -1.7291   17.7750   -8.7878  H     
67   H        -0.1600   19.6039   -8.7118  H     
68   H         2.6607   17.2812  -10.8392  H     
69   H         1.0581   15.4512  -10.9197  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	| 8.2356
  Crash		| -2.9432
  Polar		| 2.7420
  FragIndex	| 1
  FragRMSD	| 0.933

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


@<TRIPOS>ATOM
1    C        15.6066   20.1301   -5.6677  C     
2    C        14.2011   18.5524   -6.9212  C     
3    O        14.9237   18.5699   -7.9126  O     
4    C        12.9988   17.7595   -6.9860  C     
5    C        11.7546   18.3702   -6.3648  C     
6    C        10.4161   18.0019   -6.7398  C     
7    O        10.2249   17.4252   -7.8015  O     
8    N         9.4306   18.3862   -5.9469  N     
9    C         8.0290   18.1239   -6.1390  C     
10   C         7.4391   18.8506   -7.2847  C     
11   O         7.4973   20.0738   -7.2284  O     
12   C         7.2298   18.3837   -4.8097  C     
13   C         7.7771   17.4874   -3.6565  C     
14   O        12.4498   17.2678   -5.7543  O     
15   N        14.5233   19.2140   -5.8137  N     
16   C         7.1711   19.8874   -4.3576  C     
17   C         5.7349   20.3970   -4.0908  C     
18   C         6.1959   16.6816  -10.0098  C     
19   C         6.8607   16.8680   -8.6342  C     
20   C         6.1933   19.0216   -9.4158  C     
21   C         6.2960   18.0740  -10.6386  C     
22   N         6.8427   18.2774   -8.3568  N     
23   C         4.8019   19.4165   -9.0358  C     
24   O         4.6121   20.1655   -7.9166  O     
25   O         3.7545   19.0869   -9.8416  O     
26   C         2.3648   19.4450   -9.7536  C     
27   C         1.4996   18.4154   -9.1268  C     
28   C        -0.2293   16.4869   -7.9591  C     
29   C         1.1673   16.3261   -7.8767  C     
30   C         2.0219   17.2879   -8.4495  C     
31   C         0.0931   18.5669   -9.1894  C     
32   C        -0.7656   17.6106   -8.6132  C     
33   C        16.0141   20.2057   -4.2429  C     
34   C        17.3378   19.8961   -3.8445  C     
35   C        17.7017   19.9236   -2.4844  C     
36   C        16.7475   20.2588   -1.5049  C     
37   C        15.4312   20.5810   -1.8859  C     
38   C        15.0728   20.5650   -3.2475  C     
39   H        16.4415   19.8104   -6.2998  H     
40   H        15.2881   21.1223   -6.0094  H     
41   H        12.8478   17.0831   -7.8282  H     
42   H        11.8858   19.2847   -5.7844  H     
43   H         9.6926   18.8535   -5.1393  H     
44   H         7.9740   17.0521   -6.3334  H     
45   H         6.2047   18.0318   -4.9916  H     
46   H         7.7424   16.4294   -3.9367  H     
47   H         7.1684   17.6173   -2.7580  H     
48   H         8.8124   17.7459   -3.4126  H     
49   H        13.9374   19.0937   -5.0442  H     
50   H         7.7645   20.0318   -3.4465  H     
51   H         7.5965   20.5376   -5.1239  H     
52   H         5.1255   20.2929   -4.9919  H     
53   H         5.7615   21.4525   -3.8211  H     
54   H         5.2663   19.8379   -3.2771  H     
55   H         6.7080   15.9319  -10.6145  H     
56   H         5.1489   16.3955   -9.8934  H     
57   H         6.3147   16.3149   -7.8663  H     
58   H         7.8959   16.5138   -8.6861  H     
59   H         6.7504   19.9314   -9.6658  H     
60   H         7.2739   18.1956  -11.1136  H     
61   H         5.5255   18.2440  -11.3908  H     
62   H         2.2284   20.3970   -9.2278  H     
63   H         2.0374   19.5838  -10.7854  H     
64   H        -0.8526   15.7823   -7.5494  H     
65   H         1.5572   15.5091   -7.3982  H     
66   H         3.0280   17.1538   -8.3606  H     
67   H        -0.3222   19.3658   -9.6686  H     
68   H        -1.7832   17.7250   -8.6751  H     
69   H        18.0447   19.6419   -4.5368  H     
70   H        18.6581   19.7021   -2.2052  H     
71   H        17.0107   20.2750   -0.5165  H     
72   H        14.7367   20.8261   -1.1757  H     
73   H        14.1123   20.8002   -3.5069  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	| 8.1096
  Crash		| -2.6139
  Polar		| 2.2632
  FragIndex	| 1
  FragRMSD	| 0.819

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


@<TRIPOS>ATOM
1    C        15.8265   20.3237   -5.4562  C     
2    C        14.3247   18.8079   -6.7270  C     
3    O        15.1518   18.7458   -7.7883  O     
4    C        13.0855   18.0206   -6.7543  C     
5    C        11.8216   18.6471   -6.1646  C     
6    C        10.4911   18.2410   -6.5246  C     
7    O        10.2531   17.0521   -6.7215  O     
8    N         9.5305   19.1647   -6.5539  N     
9    C         8.1342   18.9505   -6.7997  C     
10   C         7.8482   18.3097   -8.0833  C     
11   O         8.4687   17.2842   -8.3100  O     
12   O        12.5732   17.6244   -5.4820  O     
13   C         5.5735   18.6787  -10.9598  C     
14   C         6.7498   17.9999  -10.2377  C     
15   C         6.0334   19.8379   -8.8815  C     
16   C         5.5044   20.0608  -10.3104  C     
17   N         6.9250   18.7059   -8.9903  N     
18   C         4.9074   19.6255   -7.9396  C     
19   O         3.9160   20.5482   -7.8678  O     
20   O         4.8400   18.5431   -7.1189  O     
21   C        15.6597   21.2384   -4.2280  C     
22   O        14.6345   19.5609   -5.6365  O     
23   H        16.0152   20.9396   -6.3352  H     
24   H        16.6723   19.6524   -5.3006  H     
25   H        12.9159   17.3054   -7.5659  H     
26   H        11.9579   19.6167   -5.6621  H     
27   H         9.8014   20.0750   -6.3205  H     
28   H         7.7174   18.3481   -5.9844  H     
29   H         7.6569   19.9226   -6.7314  H     
30   H         5.7539   18.7518  -12.0361  H     
31   H         4.6515   18.1190  -10.7839  H     
32   H         6.5298   16.9465  -10.0568  H     
33   H         7.6564   18.0829  -10.8334  H     
34   H         6.5819   20.7422   -8.5757  H     
35   H         6.1567   20.7542  -10.8420  H     
36   H         4.4837   20.4645  -10.3493  H     
37   H        14.8481   21.9459   -4.3911  H     
38   H        16.5860   21.7946   -4.0477  H     
39   H        15.4337   20.6374   -3.3392  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	| 4.5880
  Crash		| -1.8443
  Polar		| 2.6826
  FragIndex	| 1
  FragRMSD	| 0.875

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


@<TRIPOS>ATOM
1    C        15.7466   20.1473   -5.3894  C     
2    C        15.4496   21.1391   -4.2459  C     
3    O        14.6268   19.2859   -5.6167  O     
4    C        14.3545   18.6024   -6.7552  C     
5    O        15.1596   18.6909   -7.8335  O     
6    C        13.1404   17.7854   -6.8651  C     
7    C        11.8573   18.4809   -6.4342  C     
8    C        10.5228   18.0531   -6.7593  C     
9    O        10.3438   17.3611   -7.7506  O     
10   N         9.5286   18.5338   -6.0296  N     
11   C         8.1340   18.2141   -6.1190  C     
12   C         7.4416   18.8963   -7.2261  C     
13   O         7.4749   20.1269   -7.1956  O     
14   C         7.4141   18.4346   -4.7489  C     
15   C         8.0556   17.5664   -3.6195  C     
16   C         7.2626   19.9275   -4.2294  C     
17   C         5.7767   20.3493   -4.0901  C     
18   O        12.4904   17.4549   -5.6391  O     
19   C         5.7153   16.6378   -9.5755  C     
20   C         6.6637   16.8792   -8.3848  C     
21   C         5.9130   19.0268   -9.1584  C     
22   C         5.6370   17.9996  -10.2775  C     
23   N         6.7002   18.3046   -8.1902  N     
24   C         4.6924   19.5816   -8.5535  C     
25   O         3.8185   18.8151   -7.8601  O     
26   O         4.4095   20.8953   -8.6779  O     
27   H        15.9750   20.7143   -6.2993  H     
28   H        16.6256   19.5504   -5.1282  H     
29   H        14.5306   21.6994   -4.4677  H     
30   H        16.2716   21.8372   -4.1284  H     
31   H        15.3069   20.5952   -3.3037  H     
32   H        13.0497   17.0386   -7.6489  H     
33   H        11.9394   19.4575   -5.9423  H     
34   H         9.8150   19.0802   -5.2726  H     
35   H         8.1122   17.1410   -6.2885  H     
36   H         6.4021   17.9897   -4.8629  H     
37   H         8.1462   16.5177   -3.9391  H     
38   H         7.4408   17.6015   -2.7159  H     
39   H         9.0485   17.9346   -3.3569  H     
40   H         7.7410   20.0670   -3.2454  H     
41   H         7.7653   20.6204   -4.9048  H     
42   H         5.2433   20.1430   -5.0459  H     
43   H         5.7121   21.4318   -3.8725  H     
44   H         5.3076   19.8033   -3.2724  H     
45   H         6.0906   15.8536  -10.2472  H     
46   H         4.7174   16.3443   -9.2215  H     
47   H         6.2757   16.3510   -7.5020  H     
48   H         7.6658   16.5005   -8.6305  H     
49   H         6.5243   19.8381   -9.5802  H     
50   H         6.4143   18.0499  -11.0484  H     
51   H         4.6648   18.1454  -10.7582  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	| 6.2938
  Crash		| -1.6799
  Polar		| 3.0459
  FragIndex	| 1
  FragRMSD	| 0.838

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


@<TRIPOS>ATOM
1    C        15.9530   18.8645   -4.5225  C     
2    C        14.3974   18.0723   -6.2762  C     
3    O        15.1233   18.3609   -7.2195  O     
4    C        13.0995   17.5302   -6.5962  C     
5    C        11.8851   18.4000   -6.3071  C     
6    C        10.5563   18.1539   -6.7950  C     
7    O        10.4130   17.6385   -7.8933  O     
8    N         9.5380   18.4856   -6.0173  N     
9    C         8.1498   18.1702   -6.2325  C     
10   C         7.5238   18.8889   -7.3572  C     
11   O         7.5432   20.1171   -7.3194  O     
12   C         7.3171   18.3598   -4.9096  C     
13   C         7.8181   17.3911   -3.7966  C     
14   C         7.2773   19.8455   -4.4076  C     
15   C         5.8684   20.3965   -4.0874  C     
16   O        12.2499   17.2913   -5.4670  O     
17   C         6.4202   16.8244  -10.1439  C     
18   C         6.9463   16.9041   -8.7041  C     
19   C         5.8439   18.9751   -9.1580  C     
20   C         5.3755   17.9464  -10.2175  C     
21   N         6.8116   18.2914   -8.3326  N     
22   C         4.6937   19.4886   -8.3778  C     
23   O         4.0183   18.7041   -7.5106  O     
24   O         4.2709   20.7509   -8.5372  O     
25   N        14.7416   18.2875   -5.0089  N     
26   C        16.0673   20.4077   -4.6785  C     
27   C        14.7992   21.2048   -4.2534  C     
28   H        15.9997   18.6329   -3.4552  H     
29   H        16.8050   18.3783   -5.0087  H     
30   H        13.0023   16.7760   -7.3855  H     
31   H        12.0511   19.3352   -5.7716  H     
32   H         9.7751   18.8895   -5.1679  H     
33   H         8.1469   17.1049   -6.4653  H     
34   H         6.2867   18.0634   -5.1240  H     
35   H         7.7912   16.3566   -4.1500  H     
36   H         7.1760   17.4465   -2.9149  H     
37   H         8.8450   17.6222   -3.4975  H     
38   H         7.8955   19.9448   -3.5139  H     
39   H         7.6987   20.5072   -5.1663  H     
40   H         5.2166   20.3102   -4.9605  H     
41   H         5.9443   21.4539   -3.8148  H     
42   H         5.4199   19.8551   -3.2522  H     
43   H         7.2310   17.0219  -10.8580  H     
44   H         5.9879   15.8417  -10.3501  H     
45   H         6.3471   16.2768   -8.0311  H     
46   H         7.9864   16.5601   -8.6967  H     
47   H         6.3427   19.8054   -9.6723  H     
48   H         5.3366   18.3909  -11.2203  H     
49   H         4.3891   17.5214   -9.9918  H     
50   H        14.0989   18.0185   -4.3288  H     
51   H        16.9042   20.7619   -4.0624  H     
52   H        16.3051   20.6408   -5.7297  H     
53   H        13.9931   21.0352   -4.9724  H     
54   H        15.0259   22.2752   -4.2286  H     
55   H        14.4544   20.8962   -3.2550  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	| 7.2531
  Crash		| -1.4958
  Polar		| 3.3017
  FragIndex	| 1
  FragRMSD	| 1.009

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


@<TRIPOS>ATOM
1    C        14.2884   18.8458   -6.8270  C     
2    O        15.2897   19.0015   -7.7080  O     
3    C        13.0851   18.1273   -7.2481  C     
4    C        12.0219   17.7120   -6.2387  C     
5    C        10.6673   17.6244   -6.7204  C     
6    O        10.4119   16.9902   -7.7379  O     
7    N         9.7200   18.2950   -6.0715  N     
8    C         8.3321   18.3976   -6.4365  C     
9    O         9.0154   19.3227   -8.4728  O     
10   O        12.9923   16.7834   -6.7592  O     
11   C         7.5741   19.4690   -5.5899  C     
12   C         6.9454   18.9508   -4.2595  C     
13   C         7.9823   18.7361   -3.1266  C     
14   C         5.8025   19.8965   -3.7964  C     
15   C         8.1470   18.7077   -7.8537  C     
16   N         6.9633   18.4654   -8.4082  N     
17   C         6.6448   18.7804   -9.7761  C     
18   C         5.2568   18.2558  -10.2051  C     
19   C         4.0148   19.0711   -9.6949  C     
20   C         4.2894   20.5766   -9.3885  C     
21   C         2.8666   18.9604  -10.7605  C     
22   O        14.2719   19.6581   -5.7369  O     
23   H        12.7876   18.2005   -8.2936  H     
24   H        12.2050   17.9155   -5.1883  H     
25   H         9.9900   18.7370   -5.2517  H     
26   H         7.8573   17.4253   -6.2339  H     
27   H         8.2483   20.3075   -5.3670  H     
28   H         6.7415   19.8750   -6.1815  H     
29   H         6.4778   17.9741   -4.4612  H     
30   H         8.7182   17.9777   -3.4073  H     
31   H         7.4904   18.3878   -2.2100  H     
32   H         8.5065   19.6742   -2.9027  H     
33   H         6.1873   20.9071   -3.6228  H     
34   H         5.3496   19.5242   -2.8718  H     
35   H         5.0177   19.9510   -4.5522  H     
36   H         6.2649   18.0377   -7.8642  H     
37   H         6.6557   19.8655   -9.9384  H     
38   H         7.3841   18.3186  -10.4342  H     
39   H         5.2470   18.2381  -11.3134  H     
40   H         5.1296   17.2105   -9.8673  H     
41   H         3.6348   18.6054   -8.7693  H     
42   H         4.8998   20.6647   -8.4856  H     
43   H         3.3534   21.1235   -9.2057  H     
44   H         4.7971   21.0575  -10.2282  H     
45   H         3.1814   19.4558  -11.6903  H     
46   H         1.9444   19.4419  -10.4017  H     
47   H         2.6458   17.9038  -10.9767  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	| 8.1651
  Crash		| -1.5649
  Polar		| 3.4647
  FragIndex	| 1
  FragRMSD	| 0.797