@<TRIPOS>MOLECULE
BindingDB_17345
 70 73 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        84.6241   60.5190   15.5286  C     
2    C        85.2493   61.6343   16.4110  C     
3    C        83.9383   61.0668   14.3625  C     
4    O        84.5783   61.7793   13.5994  O     
5    N        82.6456   60.8378   14.1461  N     
6    C        80.6973   62.1591   13.5423  C     
7    C        81.8501   61.3846   13.0692  C     
8    C        81.4068   60.2486   12.1011  C     
9    C        81.1322   60.7404   10.6536  C     
10   C        80.0114   61.8025   10.5031  C     
11   O        80.3971   62.0640   14.7299  O     
12   N        85.6186   59.4529   15.2230  N     
13   C        86.1927   59.3260   13.8680  C     
14   N        79.9669   62.9553   12.7373  N     
15   S        79.1843   64.4332   10.6714  S     
16   C        78.9048   63.8070   13.2384  C     
17   C        77.6373   63.0632   13.2844  C     
18   O        77.2428   62.5292   12.2560  O     
19   C        75.7093   62.4106   14.6343  C     
20   C        73.7374   61.3904   14.4393  C     
21   C        74.8664   61.7620   13.7317  C     
22   N        76.9244   63.0076   14.4053  N     
23   C        72.5693   60.6701   13.9163  C     
24   N        73.9073   61.8073   15.7010  N     
25   N        75.0605   62.4002   15.8272  N     
26   C        75.4565   62.9249   17.0313  C     
27   C        74.9938   64.3764   18.9591  C     
28   C        76.2067   63.9889   19.5534  C     
29   C        77.0355   63.0591   18.9033  C     
30   C        76.6684   62.5331   17.6496  C     
31   C        74.6217   63.8465   17.7098  C     
32   C        77.6145   65.9238   12.3711  C     
33   C        78.9279   65.0852   12.3362  C     
34   C        80.1263   66.0238   12.7037  C     
35   C        80.2345   63.1101   11.3198  C     
36   H        83.8848   60.0262   16.1662  H     
37   H        86.0300   62.1720   15.8706  H     
38   H        85.6922   61.1960   17.3069  H     
39   H        84.4836   62.3496   16.7236  H     
40   H        82.1903   60.2639   14.7826  H     
41   H        82.4786   62.0756   12.5014  H     
42   H        82.2048   59.5019   12.0362  H     
43   H        80.5212   59.7382   12.4923  H     
44   H        82.0585   61.1467   10.2351  H     
45   H        80.8605   59.8722   10.0466  H     
46   H        79.9519   62.0524    9.4399  H     
47   H        79.0578   61.3508   10.7847  H     
48   H        86.4083   59.6174   15.8438  H     
49   H        85.2089   58.5513   15.4801  H     
50   H        85.4345   58.9891   13.1603  H     
51   H        86.9910   58.5841   13.8976  H     
52   H        86.6139   60.2745   13.5323  H     
53   H        79.1402   64.1498   14.2538  H     
54   H        75.0154   61.5922   12.7365  H     
55   H        77.3118   63.4668   15.1662  H     
56   H        72.0860   61.2674   13.1427  H     
57   H        71.8524   60.4771   14.7167  H     
58   H        72.8874   59.7162   13.4920  H     
59   H        74.3866   65.0495   19.4334  H     
60   H        76.4807   64.3762   20.4600  H     
61   H        77.9057   62.7669   19.3475  H     
62   H        77.2781   61.8452   17.2022  H     
63   H        73.7376   64.1452   17.2922  H     
64   H        77.7035   66.8109   11.7400  H     
65   H        77.4000   66.2462   13.3925  H     
66   H        76.7639   65.3429   12.0095  H     
67   H        81.0762   65.4857   12.7122  H     
68   H        79.9824   66.4560   13.6962  H     
69   H        80.2115   66.8414   11.9833  H     
70   H        81.2567   63.4663   11.1660  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1   12 1
     4    3    4 2
     5    3    5 am
     6    7    5 1
     7    6    7 1
     8    6   11 2
     9    6   14 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13   10   35 1
    14   12   13 1
    15   14   16 1
    16   14   35 1
    17   15   33 1
    18   15   35 1
    19   16   17 1
    20   16   33 1
    21   17   18 2
    22   17   22 am
    23   19   21 2
    24   19   22 1
    25   19   25 1
    26   20   21 1
    27   20   23 1
    28   20   24 2
    29   24   25 1
    30   25   26 1
    31   26   30 1
    32   26   31 2
    33   27   28 2
    34   27   31 1
    35   28   29 1
    36   29   30 2
    37   32   33 1
    38   33   34 1
    39    1   36 1
    40    2   37 1
    41    2   38 1
    42    2   39 1
    43    5   40 1
    44    7   41 1
    45    8   42 1
    46    8   43 1
    47    9   44 1
    48    9   45 1
    49   10   46 1
    50   10   47 1
    51   12   48 1
    52   12   49 1
    53   13   50 1
    54   13   51 1
    55   13   52 1
    56   16   53 1
    57   21   54 1
    58   22   55 1
    59   23   56 1
    60   23   57 1
    61   23   58 1
    62   27   59 1
    63   28   60 1
    64   29   61 1
    65   30   62 1
    66   31   63 1
    67   32   64 1
    68   32   65 1
    69   32   66 1
    70   34   67 1
    71   34   68 1
    72   34   69 1
    73   35   70 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8995
  Crash		| -1.1347
  Polar		| 5.7410
  FragIndex	| 1
  FragRMSD	| 0.598

@<TRIPOS>MOLECULE
BindingDB_17347
 64 67 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        84.6980   60.2989   15.3597  C     
2    C        85.4126   61.2950   16.3221  C     
3    C        83.9784   61.0169   14.3045  C     
4    O        84.6270   61.7509   13.5742  O     
5    N        82.6642   60.8649   14.1334  N     
6    C        80.7203   62.2221   13.5484  C     
7    C        81.8876   61.4658   13.0747  C     
8    C        81.4511   60.3617   12.0553  C     
9    C        81.1942   60.8901   10.6131  C     
10   C        80.0933   61.9735   10.4458  C     
11   O        80.4187   62.1295   14.7327  O     
12   N        85.6343   59.2480   14.8794  N     
13   C        86.0494   59.2019   13.4602  C     
14   N        79.9269   62.9382   12.7242  N     
15   S        79.3646   64.6656   10.7962  S     
16   C        78.6562   63.5037   13.1302  C     
17   C        77.6720   62.5632   13.6517  C     
18   O        77.8650   61.3470   13.5525  O     
19   C        75.5085   62.3391   14.6530  C     
20   C        73.6021   61.2319   14.4984  C     
21   C        74.7081   61.6378   13.7629  C     
22   N        76.6257   63.0320   14.3100  N     
23   C        72.4570   60.4573   13.9903  C     
24   N        73.7575   61.6744   15.7519  N     
25   N        74.8878   62.3305   15.8568  N     
26   C        75.3382   62.8610   17.0268  C     
27   C        74.9955   64.3588   18.9401  C     
28   C        76.2170   63.9446   19.4987  C     
29   C        76.9921   62.9660   18.8353  C     
30   C        76.5622   62.4502   17.6049  C     
31   C        74.5604   63.8346   17.7183  C     
32   C        78.0300   64.2108   11.8975  C     
33   C        80.2912   63.2230   11.3582  C     
34   H        83.9775   59.7552   15.9814  H     
35   H        86.2050   61.8461   15.8011  H     
36   H        85.8669   60.7495   17.1552  H     
37   H        84.6951   62.0102   16.7280  H     
38   H        82.1962   60.3016   14.7751  H     
39   H        82.5184   62.1760   12.5382  H     
40   H        82.2487   59.6161   11.9794  H     
41   H        80.5600   59.8384   12.4144  H     
42   H        82.1381   61.2936   10.2230  H     
43   H        80.9280   60.0334    9.9799  H     
44   H        80.0991   62.2892    9.3972  H     
45   H        79.1149   61.5187   10.6460  H     
46   H        86.4966   59.3601   15.4166  H     
47   H        85.2417   58.3341   15.1299  H     
48   H        85.1999   58.9477   12.8276  H     
49   H        86.8064   58.4290   13.3615  H     
50   H        86.4659   60.1627   13.1553  H     
51   H        78.8751   64.2577   13.8949  H     
52   H        74.8662   61.4970   12.7665  H     
53   H        76.6112   63.9834   14.5085  H     
54   H        71.9847   60.9990   13.1678  H     
55   H        71.7214   60.2954   14.7838  H     
56   H        72.8017   59.4870   13.6299  H     
57   H        74.4286   65.0564   19.4332  H     
58   H        76.5300   64.3129   20.3976  H     
59   H        77.8666   62.6469   19.2499  H     
60   H        77.1271   61.7286   17.1402  H     
61   H        73.6663   64.1417   17.3312  H     
62   H        77.4624   65.0981   12.1883  H     
63   H        77.3686   63.5492   11.3286  H     
64   H        81.3290   63.5601   11.2823  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1   12 1
     4    3    4 2
     5    3    5 am
     6    7    5 1
     7    6    7 1
     8    6   11 2
     9    6   14 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13   10   33 1
    14   12   13 1
    15   14   16 1
    16   14   33 1
    17   15   32 1
    18   15   33 1
    19   16   17 1
    20   16   32 1
    21   17   18 2
    22   17   22 am
    23   19   21 2
    24   19   22 1
    25   19   25 1
    26   20   21 1
    27   20   23 1
    28   20   24 2
    29   24   25 1
    30   25   26 1
    31   26   30 1
    32   26   31 2
    33   27   28 2
    34   27   31 1
    35   28   29 1
    36   29   30 2
    37    1   34 1
    38    2   35 1
    39    2   36 1
    40    2   37 1
    41    5   38 1
    42    7   39 1
    43    8   40 1
    44    8   41 1
    45    9   42 1
    46    9   43 1
    47   10   44 1
    48   10   45 1
    49   12   46 1
    50   12   47 1
    51   13   48 1
    52   13   49 1
    53   13   50 1
    54   16   51 1
    55   21   52 1
    56   22   53 1
    57   23   54 1
    58   23   55 1
    59   23   56 1
    60   27   57 1
    61   28   58 1
    62   29   59 1
    63   30   60 1
    64   31   61 1
    65   32   62 1
    66   32   63 1
    67   33   64 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.2755
  Crash		| -0.9031
  Polar		| 6.9686
  FragIndex	| 1
  FragRMSD	| 0.806

@<TRIPOS>MOLECULE
BindingDB_17348
 64 67 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        84.3415   60.4565   15.4790  C     
2    C        84.4464   61.0682   16.8993  C     
3    C        83.6652   61.3732   14.5741  C     
4    O        84.3398   62.2319   14.0210  O     
5    N        82.3612   61.2788   14.3261  N     
6    C        80.1825   62.0267   13.6445  C     
7    C        81.6275   62.1356   13.4245  C     
8    C        82.1557   61.9830   11.9643  C     
9    C        81.6087   60.7677   11.1816  C     
10   C        80.2342   61.0790   10.5566  C     
11   O        79.8317   62.3054   14.7870  O     
12   N        85.7085   60.1322   14.9926  N     
13   C        85.8195   59.0507   13.9934  C     
14   N        79.3011   62.2413   12.6567  N     
15   S        77.6310   61.8108   10.6541  S     
16   C        78.4238   63.3873   12.6556  C     
17   C        77.3416   63.3522   13.6499  C     
18   O        76.9980   64.4016   14.1659  O     
19   C        75.4719   62.0299   14.4828  C     
20   C        73.3165   61.4756   14.4407  C     
21   C        74.4774   61.4676   13.6926  C     
22   N        76.6849   62.2294   13.8946  N     
23   C        71.9776   61.0301   14.0314  C     
24   N        73.6228   62.0182   15.6255  N     
25   N        74.8843   62.3371   15.6714  N     
26   C        75.3923   62.8797   16.8177  C     
27   C        75.0779   64.3096   18.7904  C     
28   C        76.2573   63.8031   19.3596  C     
29   C        77.0182   62.8595   18.6521  C     
30   C        76.5892   62.3953   17.3948  C     
31   C        74.6515   63.8550   17.5289  C     
32   C        77.8974   63.4997   11.2068  C     
33   C        79.0932   61.2917   11.5869  C     
34   H        83.7762   59.5249   15.5718  H     
35   H        85.0346   61.9908   16.8911  H     
36   H        84.9371   60.3567   17.5623  H     
37   H        83.4527   61.2830   17.3032  H     
38   H        81.8623   60.6348   14.8529  H     
39   H        81.8645   63.1700   13.7039  H     
40   H        81.9325   62.9023   11.4132  H     
41   H        83.2440   61.9012   11.9801  H     
42   H        82.3022   60.5418   10.3647  H     
43   H        81.5555   59.8845   11.8246  H     
44   H        80.3320   61.9632    9.9189  H     
45   H        79.9638   60.2431    9.9057  H     
46   H        86.1152   60.9810   14.5902  H     
47   H        86.2794   59.8689   15.7969  H     
48   H        85.4244   58.1151   14.3923  H     
49   H        86.8717   58.9065   13.7453  H     
50   H        85.2792   59.3165   13.0816  H     
51   H        79.0399   64.2792   12.8271  H     
52   H        74.5670   61.1505   12.7233  H     
53   H        77.0336   61.4503   13.4378  H     
54   H        71.9950   60.6048   13.0275  H     
55   H        71.2938   61.8799   14.0462  H     
56   H        71.6170   60.2728   14.7267  H     
57   H        74.5206   65.0019   19.2950  H     
58   H        76.5543   64.1151   20.2859  H     
59   H        77.8658   62.4690   19.0723  H     
60   H        77.0918   61.5959   17.0307  H     
61   H        73.7765   64.2194   17.1431  H     
62   H        78.6496   63.9616   10.5617  H     
63   H        76.9726   64.0757   11.1309  H     
64   H        78.8506   60.3213   12.0331  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    1   12 1
     4    3    4 2
     5    3    5 am
     6    7    5 1
     7    6    7 1
     8    6   11 2
     9    6   14 1
    10    7    8 1
    11    8    9 1
    12    9   10 1
    13   10   33 1
    14   12   13 1
    15   14   16 1
    16   14   33 1
    17   15   32 1
    18   15   33 1
    19   16   17 1
    20   16   32 1
    21   17   18 2
    22   17   22 am
    23   19   21 2
    24   19   22 1
    25   19   25 1
    26   20   21 1
    27   20   23 1
    28   20   24 2
    29   24   25 1
    30   25   26 1
    31   26   30 1
    32   26   31 2
    33   27   28 2
    34   27   31 1
    35   28   29 1
    36   29   30 2
    37    1   34 1
    38    2   35 1
    39    2   36 1
    40    2   37 1
    41    5   38 1
    42    7   39 1
    43    8   40 1
    44    8   41 1
    45    9   42 1
    46    9   43 1
    47   10   44 1
    48   10   45 1
    49   12   46 1
    50   12   47 1
    51   13   48 1
    52   13   49 1
    53   13   50 1
    54   16   51 1
    55   21   52 1
    56   22   53 1
    57   23   54 1
    58   23   55 1
    59   23   56 1
    60   27   57 1
    61   28   58 1
    62   29   59 1
    63   30   60 1
    64   31   61 1
    65   32   62 1
    66   32   63 1
    67   33   64 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0662
  Crash		| -1.9657
  Polar		| 4.1817
  FragIndex	| 1
  FragRMSD	| 1.206