@<TRIPOS>MOLECULE
BindingDB_26442
 40 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2357   -3.6141   20.9319  C     
2    C        25.0035   -4.8848   20.9628  C     
3    O        24.3946   -6.0453   21.2994  O     
4    O        26.3486   -4.9191   20.8171  O     
5    C        25.1301   -2.3407   20.8776  C     
6    C        26.1544   -2.2555   19.7036  C     
7    C        27.1501   -1.1861   19.9568  C     
8    O        27.9100   -1.2017   21.0831  O     
9    O        27.2666   -0.1392   19.1014  O     
10   N        23.2995   -3.6186   19.8436  N     
11   S        21.7128   -4.1832   19.9635  S     
12   O        21.5720   -5.2012   21.1824  O     
13   O        21.4930   -5.0949   18.6787  O     
14   C        20.4857   -2.9517   20.1054  C     
15   C        19.4484   -1.1230   21.3814  C     
16   C        19.3964   -0.2643   22.4837  C     
17   C        18.4728    0.7216   22.5398  C     
18   C        17.5360    0.8871   21.5465  C     
19   C        17.5446    0.0791   20.4646  C     
20   C        18.4955   -0.9406   20.3367  C     
21   C        18.5666   -1.7535   19.1882  C     
22   C        19.5511   -2.7492   19.0724  C     
23   C        20.4293   -2.1364   21.2577  C     
24   O        16.7210    1.9561   21.5550  O     
25   C        15.5441    1.8191   22.3735  C     
26   H        23.6706   -3.5603   21.8699  H     
27   H        24.4730   -1.4615   20.8170  H     
28   H        25.6728   -2.2946   21.8302  H     
29   H        26.6896   -3.2246   19.6071  H     
30   H        25.6094   -2.0678   18.7656  H     
31   H        23.6575   -3.5040   18.9435  H     
32   H        20.0529   -0.3573   23.2230  H     
33   H        18.4725    1.3369   23.3207  H     
34   H        16.8853    0.2386   19.7400  H     
35   H        17.9167   -1.6121   18.4133  H     
36   H        19.5843   -3.3200   18.2242  H     
37   H        21.1073   -2.2832   22.0135  H     
38   H        14.9846    0.9093   22.1357  H     
39   H        14.8970    2.6766   22.1838  H     
40   H        15.8029    1.8215   23.4354  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   24 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27    1   26 1
    28    5   27 1
    29    5   28 1
    30    6   29 1
    31    6   30 1
    32   10   31 1
    33   16   32 1
    34   17   33 1
    35   19   34 1
    36   21   35 1
    37   22   36 1
    38   23   37 1
    39   25   38 1
    40   25   39 1
    41   25   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.9575
  Crash		| -1.4885
  Polar		| 6.1760
  FragIndex	| 1
  FragRMSD	| 1.331

@<TRIPOS>MOLECULE
BindingDB_26443
 46 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0890   -3.7160   20.6589  C     
2    C        24.6174   -4.8934   19.9364  C     
3    O        25.2694   -5.8602   20.6088  O     
4    O        24.6666   -4.9138   18.5819  O     
5    C        25.1028   -2.5369   20.7972  C     
6    C        26.2037   -2.3805   19.7098  C     
7    C        27.0932   -1.2379   19.9851  C     
8    O        27.8669   -1.2268   21.0937  O     
9    O        27.2395   -0.2371   19.0872  O     
10   N        22.8693   -3.2897   20.0526  N     
11   S        21.4391   -4.1779   20.1394  S     
12   O        21.5911   -5.4200   21.1236  O     
13   O        21.1617   -4.7912   18.6951  O     
14   C        20.0921   -3.2045   20.6523  C     
15   C        19.0527   -1.0036   20.9161  C     
16   C        19.0571    0.3831   20.7404  C     
17   C        17.9867    1.1175   21.1086  C     
18   C        16.8728    0.5460   21.6609  C     
19   C        16.8487   -0.7886   21.9027  C     
20   C        17.9118   -1.6086   21.5077  C     
21   C        17.8705   -3.0170   21.6490  C     
22   C        18.9552   -3.8059   21.2293  C     
23   C        20.1385   -1.8039   20.4983  C     
24   C        14.5273    0.9514   21.5933  C     
25   O        15.8564    1.3739   21.9776  O     
26   C        13.6085    2.1781   21.3774  C     
27   C        12.2690    1.7902   20.7046  C     
28   H        23.8376   -4.0390   21.6761  H     
29   H        24.5475   -1.5987   20.8488  H     
30   H        25.6073   -2.6547   21.7566  H     
31   H        26.8282   -3.2756   19.6805  H     
32   H        25.7414   -2.2561   18.7277  H     
33   H        22.9046   -2.5702   19.4018  H     
34   H        19.8347    0.8349   20.3199  H     
35   H        18.0179    2.1015   20.9841  H     
36   H        16.0641   -1.1938   22.3534  H     
37   H        17.0469   -3.4794   22.0451  H     
38   H        18.9064   -4.8233   21.3396  H     
39   H        20.9601   -1.3689   20.0692  H     
40   H        14.5395    0.3590   20.6694  H     
41   H        14.1035    0.3385   22.3954  H     
42   H        13.4010    2.6590   22.3423  H     
43   H        14.1202    2.9092   20.7398  H     
44   H        12.4583    1.3165   19.7390  H     
45   H        11.6616    2.6808   20.5350  H     
46   H        11.7129    1.1014   21.3426  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29    1   28 1
    30    5   29 1
    31    5   30 1
    32    6   31 1
    33    6   32 1
    34   10   33 1
    35   16   34 1
    36   17   35 1
    37   19   36 1
    38   21   37 1
    39   22   38 1
    40   23   39 1
    41   24   40 1
    42   24   41 1
    43   26   42 1
    44   26   43 1
    45   27   44 1
    46   27   45 1
    47   27   46 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0153
  Crash		| -0.8024
  Polar		| 5.9562
  FragIndex	| 1
  FragRMSD	| 0.495

@<TRIPOS>MOLECULE
BindingDB_26444
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2439   -3.5657   20.8869  C     
2    C        24.4221   -4.8413   20.1496  C     
3    O        25.1189   -5.8683   20.6811  O     
4    O        24.1310   -4.9169   18.8326  O     
5    C        24.6496   -2.3089   20.0631  C     
6    C        26.1555   -2.2764   19.6505  C     
7    C        26.9207   -1.1504   20.2150  C     
8    O        27.4983   -0.2509   19.3845  O     
9    O        27.2625   -1.1207   21.5218  O     
10   N        22.9343   -3.4589   21.4499  N     
11   S        21.4881   -4.0200   20.7917  S     
12   O        21.2405   -5.5159   21.2624  O     
13   O        21.5957   -4.0877   19.1971  O     
14   C        20.1153   -3.0038   21.1187  C     
15   C        18.9386   -0.8770   20.8516  C     
16   C        18.8595    0.4553   20.4201  C     
17   C        17.7387    1.1953   20.6227  C     
18   C        16.6467    0.6765   21.2671  C     
19   C        16.6546   -0.6146   21.6862  C     
20   C        17.7830   -1.4340   21.4801  C     
21   C        17.8223   -2.7611   21.9468  C     
22   C        18.9749   -3.5339   21.7803  C     
23   C        20.0951   -1.6648   20.6919  C     
24   C        14.6135    1.8598   20.8828  C     
25   O        15.7060    1.5091   21.7646  O     
26   C        13.4304    0.8443   20.9482  C     
27   C        12.0639    1.5261   20.6764  C     
28   C        10.8931    0.8973   21.4768  C     
29   H        24.9131   -3.6024   21.7453  H     
30   H        24.0488   -2.2676   19.1545  H     
31   H        24.4131   -1.4064   20.6297  H     
32   H        26.6646   -3.1981   19.9435  H     
33   H        26.2219   -2.2255   18.5599  H     
34   H        22.8789   -3.0984   22.3426  H     
35   H        19.6397    0.8985   19.9924  H     
36   H        17.7120    2.1474   20.3227  H     
37   H        15.8594   -0.9734   22.1800  H     
38   H        17.0101   -3.1759   22.4119  H     
39   H        18.9760   -4.5000   22.1062  H     
40   H        20.9163   -1.2536   20.2563  H     
41   H        14.2302    2.8200   21.2494  H     
42   H        14.9535    2.0032   19.8441  H     
43   H        13.5952    0.0330   20.2283  H     
44   H        13.3966    0.4110   21.9519  H     
45   H        12.1381    2.5791   20.9618  H     
46   H        11.8305    1.4825   19.6071  H     
47   H        10.6747   -0.0998   21.0973  H     
48   H         9.9998    1.5208   21.3715  H     
49   H        11.1318    0.8268   22.5443  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30    1   29 1
    31    5   30 1
    32    5   31 1
    33    6   32 1
    34    6   33 1
    35   10   34 1
    36   16   35 1
    37   17   36 1
    38   19   37 1
    39   21   38 1
    40   22   39 1
    41   23   40 1
    42   24   41 1
    43   24   42 1
    44   26   43 1
    45   26   44 1
    46   27   45 1
    47   27   46 1
    48   28   47 1
    49   28   48 1
    50   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.4545
  Crash		| -0.7974
  Polar		| 5.5946
  FragIndex	| 1
  FragRMSD	| 0.764

@<TRIPOS>MOLECULE
BindingDB_26445
 52 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.1055   -3.6598   20.5812  C     
2    C        24.6483   -4.8598   19.9070  C     
3    O        24.4731   -5.0536   18.5796  O     
4    O        25.5366   -5.6555   20.5395  O     
5    C        25.1562   -2.5258   20.7919  C     
6    C        26.2632   -2.3605   19.7127  C     
7    C        27.1432   -1.2083   19.9880  C     
8    O        27.8771   -1.1644   21.1236  O     
9    O        27.2628   -0.1944   19.1024  O     
10   N        22.9452   -3.1720   19.9041  N     
11   S        21.4287   -3.8991   20.0428  S     
12   O        21.3519   -4.8165   21.3411  O     
13   O        21.2275   -4.8402   18.7752  O     
14   C        20.1928   -2.6828   20.1742  C     
15   C        18.9802   -0.9855   21.4686  C     
16   C        18.6780   -0.3214   22.6666  C     
17   C        17.7444    0.6523   22.6933  C     
18   C        17.0511    1.0189   21.5682  C     
19   C        17.3316    0.4309   20.3821  C     
20   C        18.2624   -0.6122   20.2944  C     
21   C        18.4943   -1.3042   19.0864  C     
22   C        19.4514   -2.3320   19.0305  C     
23   C        19.9567   -2.0063   21.3913  C     
24   C        14.7748    1.7089   21.2867  C     
25   O        16.1346    2.0020   21.6924  O     
26   C        14.1010    0.5571   22.0925  C     
27   C        12.9130   -0.1679   21.3868  C     
28   C        11.5317    0.5461   21.4356  C     
29   C        11.3609    1.6898   20.4131  C     
30   H        23.7803   -3.9805   21.5777  H     
31   H        24.6279   -1.5724   20.8910  H     
32   H        25.6532   -2.7113   21.7463  H     
33   H        26.8916   -3.2554   19.6943  H     
34   H        25.8125   -2.2456   18.7240  H     
35   H        23.0845   -2.5837   19.1395  H     
36   H        19.1444   -0.5637   23.5104  H     
37   H        17.5515    1.1183   23.5505  H     
38   H        16.8655    0.7338   19.5586  H     
39   H        17.9667   -1.0704   18.2410  H     
40   H        19.6081   -2.8130   18.1408  H     
41   H        20.4887   -2.2684   22.2258  H     
42   H        14.2020    2.6248   21.4536  H     
43   H        14.7378    1.4972   20.2152  H     
44   H        14.8585   -0.2022   22.3035  H     
45   H        13.7710    0.9490   23.0589  H     
46   H        13.1719   -0.3960   20.3474  H     
47   H        12.7885   -1.1304   21.8901  H     
48   H        10.7544   -0.1935   21.2278  H     
49   H        11.3485    0.9337   22.4418  H     
50   H        12.0091    2.5287   20.6645  H     
51   H        10.3282    2.0432   20.4242  H     
52   H        11.5956    1.3408   19.4053  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31    1   30 1
    32    5   31 1
    33    5   32 1
    34    6   33 1
    35    6   34 1
    36   10   35 1
    37   16   36 1
    38   17   37 1
    39   19   38 1
    40   21   39 1
    41   22   40 1
    42   23   41 1
    43   24   42 1
    44   24   43 1
    45   26   44 1
    46   26   45 1
    47   27   46 1
    48   27   47 1
    49   28   48 1
    50   28   49 1
    51   29   50 1
    52   29   51 1
    53   29   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.7116
  Crash		| -0.9561
  Polar		| 5.9232
  FragIndex	| 1
  FragRMSD	| 1.210

@<TRIPOS>MOLECULE
BindingDB_26446
 55 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.3113   -3.5981   20.7835  C     
2    C        24.5575   -4.8675   20.0648  C     
3    O        24.9544   -5.9484   20.7665  O     
4    O        24.0789   -5.0847   18.8186  O     
5    C        24.7464   -2.3266   19.9896  C     
6    C        26.2254   -2.3451   19.5085  C     
7    C        27.0037   -1.1713   19.9673  C     
8    O        27.6127   -1.1464   21.1800  O     
9    O        27.2461   -0.1417   19.1241  O     
10   N        22.9662   -3.4904   21.2618  N     
11   S        21.5950   -4.1659   20.5476  S     
12   O        21.4548   -5.6944   20.9730  O     
13   O        21.6591   -4.0335   18.9695  O     
14   C        20.2121   -3.2308   21.0307  C     
15   C        19.2239   -1.0275   21.4117  C     
16   C        19.2759    0.3796   21.3668  C     
17   C        18.2132    1.1122   21.7586  C     
18   C        17.0601    0.5131   22.2056  C     
19   C        16.9953   -0.8307   22.3411  C     
20   C        18.0413   -1.6434   21.9077  C     
21   C        17.9466   -3.0521   21.9343  C     
22   C        19.0295   -3.8379   21.4960  C     
23   C        20.3025   -1.8261   20.9787  C     
24   C        14.7843    1.0329   21.8062  C     
25   O        16.0027    1.2654   22.5552  O     
26   C        14.6500    1.9577   20.5687  C     
27   C        13.8539    1.3239   19.3905  C     
28   C        12.4399    0.7529   19.7125  C     
29   C        11.4444    1.7458   20.3721  C     
30   C        10.6283    1.0890   21.5112  C     
31   H        24.9303   -3.6233   21.6766  H     
32   H        24.1034   -2.2232   19.1073  H     
33   H        24.5779   -1.4367   20.6044  H     
34   H        26.7286   -3.2580   19.8527  H     
35   H        26.2553   -2.3600   18.4109  H     
36   H        22.8038   -2.8473   21.9779  H     
37   H        20.1076    0.8380   21.0547  H     
38   H        18.2765    2.1031   21.7243  H     
39   H        16.1759   -1.2483   22.7085  H     
40   H        17.1026   -3.5120   22.2690  H     
41   H        18.9491   -4.8592   21.5332  H     
42   H        21.1488   -1.3742   20.6165  H     
43   H        14.6729   -0.0210   21.5211  H     
44   H        13.9580    1.2443   22.4857  H     
45   H        14.1660    2.8929   20.8666  H     
46   H        15.6566    2.2082   20.1911  H     
47   H        13.7613    2.0878   18.6142  H     
48   H        14.4587    0.5102   18.9782  H     
49   H        12.0126    0.4038   18.7688  H     
50   H        12.5780   -0.1385   20.3490  H     
51   H        11.9734    2.6040   20.8011  H     
52   H        10.7459    2.1031   19.6073  H     
53   H        10.1473    0.1724   21.1681  H     
54   H         9.8623    1.7791   21.8464  H     
55   H        11.2939    0.8446   22.3458  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31   29   30 1
    32    1   31 1
    33    5   32 1
    34    5   33 1
    35    6   34 1
    36    6   35 1
    37   10   36 1
    38   16   37 1
    39   17   38 1
    40   19   39 1
    41   21   40 1
    42   22   41 1
    43   23   42 1
    44   24   43 1
    45   24   44 1
    46   26   45 1
    47   26   46 1
    48   27   47 1
    49   27   48 1
    50   28   49 1
    51   28   50 1
    52   29   51 1
    53   29   52 1
    54   30   53 1
    55   30   54 1
    56   30   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.0165
  Crash		| -1.8381
  Polar		| 5.8576
  FragIndex	| 1
  FragRMSD	| 0.828

@<TRIPOS>MOLECULE
BindingDB_26448
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2334   -4.0564   20.8488  C     
2    C        24.7034   -5.0155   19.8213  C     
3    O        25.4896   -6.0557   20.1800  O     
4    O        24.3632   -4.8879   18.5165  O     
5    C        25.3104   -2.9719   21.1644  C     
6    C        25.5520   -1.9112   20.0523  C     
7    C        26.7527   -1.0758   20.2429  C     
8    O        27.2120   -0.3193   19.2246  O     
9    O        27.4074   -1.0212   21.4194  O     
10   N        22.9811   -3.4576   20.5072  N     
11   S        21.5171   -4.2907   20.3598  S     
12   O        21.5196   -5.5661   21.3077  O     
13   O        21.3259   -4.7674   18.8571  O     
14   C        20.1676   -3.2804   20.7903  C     
15   C        19.1952   -1.0448   21.0268  C     
16   C        19.3107    0.3447   20.9747  C     
17   C        18.2645    1.1307   21.2963  C     
18   C        17.0569    0.5926   21.6494  C     
19   C        16.9048   -0.7512   21.7669  C     
20   C        17.9644   -1.6194   21.4561  C     
21   C        17.8511   -3.0271   21.5358  C     
22   C        18.9430   -3.8490   21.2046  C     
23   C        20.2751   -1.8825   20.6780  C     
24   C        15.0976    1.6753   20.8550  C     
25   O        16.0506    1.4358   21.9101  O     
26   C        15.6854    1.7580   19.5026  C     
27   O        15.0980    1.1423   18.4499  O     
28   O        16.8887    2.3406   19.3096  O     
29   H        24.0708   -4.6305   21.7683  H     
30   H        25.0048   -2.4548   22.0738  H     
31   H        26.2556   -3.4851   21.3810  H     
32   H        25.6489   -2.4233   19.0888  H     
33   H        24.6920   -1.2501   19.9894  H     
34   H        22.9980   -2.5384   20.1983  H     
35   H        20.1644    0.7660   20.7056  H     
36   H        18.3743    2.1180   21.2919  H     
37   H        16.0261   -1.1280   22.0556  H     
38   H        16.9767   -3.4576   21.8400  H     
39   H        18.8346   -4.8624   21.2645  H     
40   H        21.1519   -1.4642   20.3564  H     
41   H        14.3382    0.8878   20.8686  H     
42   H        14.6099    2.6273   21.0679  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 2
    29   26   28 1
    30    1   29 1
    31    5   30 1
    32    5   31 1
    33    6   32 1
    34    6   33 1
    35   10   34 1
    36   16   35 1
    37   17   36 1
    38   19   37 1
    39   21   38 1
    40   22   39 1
    41   23   40 1
    42   24   41 1
    43   24   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.7928
  Crash		| -1.0806
  Polar		| 7.0681
  FragIndex	| 1
  FragRMSD	| 0.997

@<TRIPOS>MOLECULE
BindingDB_26449
 48 49 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.2709   -3.6513   20.7621  C     
2    C        24.5462   -4.8930   20.0005  C     
3    O        25.1283   -5.9495   20.6110  O     
4    O        24.4489   -4.9403   18.6516  O     
5    C        24.7300   -2.3607   20.0383  C     
6    C        26.2315   -2.3537   19.5974  C     
7    C        26.9730   -1.1657   20.0338  C     
8    O        27.3063   -0.1910   19.1583  O     
9    O        27.4434   -1.0829   21.2970  O     
10   N        22.9191   -3.5314   21.2134  N     
11   S        21.5455   -4.2881   20.5913  S     
12   O        21.4280   -5.7455   21.2090  O     
13   O        21.6299   -4.3948   19.0103  O     
14   C        20.1260   -3.3288   20.9217  C     
15   C        19.0343   -1.1319   20.9248  C     
16   C        19.0574    0.2575   20.7301  C     
17   C        17.9728    1.0099   21.0197  C     
18   C        16.8079    0.4459   21.5034  C     
19   C        16.7509   -0.8865   21.7222  C     
20   C        17.8448   -1.7176   21.4402  C     
21   C        17.8158   -3.1033   21.6957  C     
22   C        18.9467   -3.9003   21.4424  C     
23   C        20.1612   -1.9433   20.6674  C     
24   C        14.9157    1.8758   21.1776  C     
25   O        15.8403    1.2098   22.0735  O     
26   C        13.8042    0.9624   20.5901  C     
27   C        13.0316    0.1196   21.6612  C     
28   C        11.5752    0.3862   21.7276  C     
29   O        10.7921   -0.5364   22.3386  O     
30   O        11.1692    1.6755   21.8102  O     
31   H        24.8571   -3.7127   21.6841  H     
32   H        24.0970   -2.2040   19.1626  H     
33   H        24.5357   -1.5192   20.7103  H     
34   H        26.7606   -3.2207   19.9874  H     
35   H        26.2800   -2.4208   18.5063  H     
36   H        22.7520   -2.8572   21.8959  H     
37   H        19.8852    0.7044   20.4036  H     
38   H        18.0237    1.9952   20.9008  H     
39   H        15.9302   -1.2754   22.1336  H     
40   H        16.9771   -3.5466   22.0874  H     
41   H        18.9016   -4.9031   21.6338  H     
42   H        21.0154   -1.5114   20.2952  H     
43   H        14.3999    2.6505   21.7809  H     
44   H        15.4188    2.3965   20.3511  H     
45   H        13.1088    1.5909   20.0128  H     
46   H        14.2762    0.2757   19.8651  H     
47   H        13.1772   -0.9533   21.4395  H     
48   H        13.4421    0.3090   22.6655  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   25 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   24   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 2
    31   28   30 1
    32    1   31 1
    33    5   32 1
    34    5   33 1
    35    6   34 1
    36    6   35 1
    37   10   36 1
    38   16   37 1
    39   17   38 1
    40   19   39 1
    41   21   40 1
    42   22   41 1
    43   23   42 1
    44   24   43 1
    45   24   44 1
    46   26   45 1
    47   26   46 1
    48   27   47 1
    49   27   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5082
  Crash		| -0.7040
  Polar		| 7.2085
  FragIndex	| 1
  FragRMSD	| 0.802

@<TRIPOS>MOLECULE
BindingDB_26450
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.1329   -3.9798   20.8889  C     
2    C        24.5573   -4.9697   19.8751  C     
3    O        24.3644   -4.7327   18.5588  O     
4    O        25.4426   -5.9336   20.2081  O     
5    C        25.2439   -2.9272   21.1841  C     
6    C        25.5034   -1.8642   20.0754  C     
7    C        26.6659   -0.9974   20.3488  C     
8    O        27.3289   -0.4295   19.3116  O     
9    O        27.3122   -1.0430   21.5333  O     
10   N        22.8949   -3.3478   20.5442  N     
11   S        21.4278   -4.1727   20.4001  S     
12   O        21.4692   -5.5212   21.2469  O     
13   O        21.2460   -4.5993   18.8770  O     
14   C        20.0724   -3.1887   20.8831  C     
15   C        18.8853   -1.0412   20.7788  C     
16   C        18.7745    0.2862   20.3392  C     
17   C        17.6795    1.0127   20.6366  C     
18   C        16.6360    0.4811   21.3509  C     
19   C        16.7304   -0.7687   21.8633  C     
20   C        17.8324   -1.5813   21.5701  C     
21   C        17.9106   -2.9204   22.0083  C     
22   C        19.0164   -3.7204   21.6583  C     
23   C        19.9990   -1.8466   20.4522  C     
24   O        15.5663    1.2752   21.5737  O     
25   C        14.2655    0.6401   21.6843  C     
26   C        13.1948    1.7257   21.9266  C     
27   C        12.7900    2.2061   20.5239  C     
28   C        12.9952    1.0016   19.5839  C     
29   C        13.7447   -0.0695   20.4084  C     
30   H        23.9674   -4.5288   21.8226  H     
31   H        24.9757   -2.4085   22.1073  H     
32   H        26.1841   -3.4586   21.3672  H     
33   H        25.6855   -2.3655   19.1212  H     
34   H        24.6219   -1.2281   19.9671  H     
35   H        22.9237   -2.4331   20.2248  H     
36   H        19.4981    0.6951   19.7937  H     
37   H        17.6275    1.9524   20.3226  H     
38   H        15.9981   -1.1228   22.4358  H     
39   H        17.1599   -3.3362   22.5652  H     
40   H        19.0449   -4.6932   21.9729  H     
41   H        20.7553   -1.4565   19.8795  H     
42   H        14.2610   -0.0503   22.5347  H     
43   H        12.3275    1.2850   22.4240  H     
44   H        13.5745    2.5504   22.5370  H     
45   H        11.7550    2.5578   20.5112  H     
46   H        13.4431    3.0261   20.2189  H     
47   H        12.0377    0.6127   19.2245  H     
48   H        13.5945    1.3001   18.7156  H     
49   H        14.5473   -0.5199   19.8242  H     
50   H        13.0469   -0.8623   20.6963  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   24 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   25   26 1
    28   25   29 1
    29   26   27 1
    30   27   28 1
    31   28   29 1
    32    1   30 1
    33    5   31 1
    34    5   32 1
    35    6   33 1
    36    6   34 1
    37   10   35 1
    38   16   36 1
    39   17   37 1
    40   19   38 1
    41   21   39 1
    42   22   40 1
    43   23   41 1
    44   25   42 1
    45   26   43 1
    46   26   44 1
    47   27   45 1
    48   27   46 1
    49   28   47 1
    50   28   48 1
    51   29   49 1
    52   29   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6251
  Crash		| -1.3992
  Polar		| 5.9011
  FragIndex	| 1
  FragRMSD	| 1.169

@<TRIPOS>MOLECULE
BindingDB_26452
 56 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.5939   -3.9572   20.8154  C     
2    C        24.8168   -5.0533   19.8459  C     
3    O        25.3341   -6.2227   20.2831  O     
4    O        24.4175   -4.9716   18.5559  O     
5    C        24.8316   -2.5245   20.2514  C     
6    C        26.2265   -2.3303   19.5618  C     
7    C        26.9794   -1.1458   20.0195  C     
8    O        27.5086   -1.1158   21.2691  O     
9    O        27.2727   -0.1497   19.1563  O     
10   N        23.3287   -4.0571   21.4857  N     
11   S        21.8868   -4.6986   20.8825  S     
12   O        21.6345   -6.1258   21.5417  O     
13   O        21.9907   -5.0069   19.3204  O     
14   C        20.5216   -3.6251   21.0313  C     
15   C        19.6115   -1.3557   20.8726  C     
16   C        19.7671    0.0187   20.6564  C     
17   C        18.7034    0.8397   20.6972  C     
18   C        17.4446    0.3553   20.9459  C     
19   C        17.2440   -0.9633   21.1874  C     
20   C        18.3142   -1.8621   21.1613  C     
21   C        18.1395   -3.2437   21.3875  C     
22   C        19.2360   -4.1192   21.3284  C     
23   C        20.7020   -2.2456   20.7997  C     
24   O        16.4038    1.1947   20.9546  O     
25   C        16.0837    1.7690   19.6657  C     
26   C        14.5854    2.1472   19.6233  C     
27   C        13.6984    0.8907   19.3869  C     
28   C        12.7335    0.4756   20.4321  C     
29   C        13.1400   -0.5460   21.3243  C     
30   C        12.2724   -1.0206   22.3216  C     
31   C        10.9823   -0.4807   22.4320  C     
32   C        10.5694    0.5514   21.5805  C     
33   C        11.4522    1.0458   20.5997  C     
34   H        25.3451   -4.0918   21.5955  H     
35   H        24.0432   -2.2921   19.5252  H     
36   H        24.7220   -1.8110   21.0766  H     
37   H        26.8718   -3.2002   19.7304  H     
38   H        26.0761   -2.2573   18.4761  H     
39   H        23.2566   -3.5623   22.3193  H     
40   H        20.6652    0.4016   20.4649  H     
41   H        18.8255    1.8171   20.5304  H     
42   H        16.3220   -1.2971   21.3578  H     
43   H        17.2099   -3.6238   21.5908  H     
44   H        19.0871   -5.1153   21.4922  H     
45   H        21.6316   -1.8920   20.5662  H     
46   H        16.6925    2.6660   19.5216  H     
47   H        16.2745    1.0943   18.8225  H     
48   H        14.2939    2.6107   20.5729  H     
49   H        14.4354    2.8700   18.8196  H     
50   H        13.1211    1.0484   18.4728  H     
51   H        14.3710    0.0393   19.2197  H     
52   H        14.0720   -0.9703   21.2448  H     
53   H        12.5795   -1.7475   22.9687  H     
54   H        10.3503   -0.8431   23.1368  H     
55   H         9.6310    0.9546   21.6780  H     
56   H        11.1172    1.7984   20.0046  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   11 1
    11   11   12 2
    12   11   13 2
    13   11   14 1
    14   14   22 2
    15   14   23 1
    16   15   16 1
    17   15   20 1
    18   15   23 2
    19   16   17 2
    20   17   18 1
    21   18   19 2
    22   18   24 1
    23   19   20 1
    24   20   21 2
    25   21   22 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30   28   29 1
    31   28   33 2
    32   29   30 2
    33   30   31 1
    34   31   32 2
    35   32   33 1
    36    1   34 1
    37    5   35 1
    38    5   36 1
    39    6   37 1
    40    6   38 1
    41   10   39 1
    42   16   40 1
    43   17   41 1
    44   19   42 1
    45   21   43 1
    46   22   44 1
    47   23   45 1
    48   25   46 1
    49   25   47 1
    50   26   48 1
    51   26   49 1
    52   27   50 1
    53   27   51 1
    54   29   52 1
    55   30   53 1
    56   31   54 1
    57   32   55 1
    58   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6335
  Crash		| -3.0647
  Polar		| 5.9419
  FragIndex	| 1
  FragRMSD	| 1.036

@<TRIPOS>MOLECULE
BindingDB_26459
 57 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.1806   -3.3194   20.5568  C     
2    C        24.2093   -4.1994   21.7481  C     
3    O        24.7566   -5.4449   21.7085  O     
4    C        25.4151   -3.5612   19.6123  C     
5    C        26.7327   -2.8643   20.0709  C     
6    C        26.8602   -1.4423   19.7095  C     
7    O        27.7273   -0.6701   20.4033  O     
8    N        23.0038   -3.4208   19.7463  N     
9    S        21.5169   -4.1591   20.1079  S     
10   O        21.6859   -5.4739   20.9996  O     
11   O        21.0771   -4.8226   18.7258  O     
12   C        20.1793   -3.1772   20.5952  C     
13   C        19.0835   -0.9795   20.7834  C     
14   C        19.0658    0.4118   20.6288  C     
15   C        17.9644    1.1260   20.9583  C     
16   C        16.8335    0.5132   21.4394  C     
17   C        16.8135   -0.8245   21.6381  C     
18   C        17.9182   -1.6111   21.3040  C     
19   C        17.8967   -3.0126   21.4594  C     
20   C        19.0135   -3.7868   21.0989  C     
21   C        20.2065   -1.7726   20.4295  C     
22   C        14.8375    1.5409   20.7111  C     
23   O        15.7392    1.2148   21.7944  O     
24   C        13.3915    1.7339   21.2274  C     
25   C        12.4445    0.5664   20.8332  C     
26   C        11.0504    0.6812   21.4830  C     
27   O        23.5051   -3.8074   22.8480  O     
28   C        23.3103   -4.5215   24.0770  C     
29   O        26.2852   -0.9690   18.5653  O     
30   C        26.4222    0.3112   17.9796  C     
31   H        24.2151   -2.2932   20.9004  H     
32   H        25.6114   -4.6279   19.5211  H     
33   H        25.1996   -3.2204   18.5996  H     
34   H        26.8419   -2.9750   21.1515  H     
35   H        27.5783   -3.3772   19.6000  H     
36   H        23.0051   -2.9109   18.9195  H     
37   H        19.8671    0.8882   20.2787  H     
38   H        17.9795    2.1171   20.8583  H     
39   H        15.9999   -1.2424   22.0230  H     
40   H        17.0610   -3.4841   21.8122  H     
41   H        18.9572   -4.8036   21.1918  H     
42   H        21.0349   -1.3243   20.0367  H     
43   H        15.1827    2.4760   20.2659  H     
44   H        14.8212    0.7815   19.9194  H     
45   H        13.4105    1.8401   22.3149  H     
46   H        12.9968    2.6644   20.8067  H     
47   H        12.3168    0.5536   19.7470  H     
48   H        12.8940   -0.3821   21.1325  H     
49   H        11.1369    0.6607   22.5675  H     
50   H        10.4210   -0.1560   21.1720  H     
51   H        10.5625    1.6147   21.1879  H     
52   H        22.7248   -5.4264   23.9089  H     
53   H        22.7765   -3.8749   24.7711  H     
54   H        24.2670   -4.7870   24.5236  H     
55   H        26.0732    1.0856   18.6660  H     
56   H        25.8223    0.3515   17.0676  H     
57   H        27.4672    0.4849   17.7167  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1    8 1
     4    2    3 2
     5    2   27 1
     6    4    5 1
     7    5    6 1
     8    6    7 2
     9    6   29 1
    10    8    9 1
    11    9   10 2
    12    9   11 2
    13    9   12 1
    14   12   20 2
    15   12   21 1
    16   13   14 1
    17   13   18 1
    18   13   21 2
    19   14   15 2
    20   15   16 1
    21   16   17 2
    22   16   23 1
    23   17   18 1
    24   18   19 2
    25   19   20 1
    26   22   23 1
    27   22   24 1
    28   24   25 1
    29   25   26 1
    30   27   28 1
    31   29   30 1
    32    1   31 1
    33    4   32 1
    34    4   33 1
    35    5   34 1
    36    5   35 1
    37    8   36 1
    38   14   37 1
    39   15   38 1
    40   17   39 1
    41   19   40 1
    42   20   41 1
    43   21   42 1
    44   22   43 1
    45   22   44 1
    46   24   45 1
    47   24   46 1
    48   25   47 1
    49   25   48 1
    50   26   49 1
    51   26   50 1
    52   26   51 1
    53   28   52 1
    54   28   53 1
    55   28   54 1
    56   30   55 1
    57   30   56 1
    58   30   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7521
  Crash		| -1.6238
  Polar		| 2.6225
  FragIndex	| 1
  FragRMSD	| 1.124

@<TRIPOS>MOLECULE
BindingDB_26460
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0062   -3.5111   20.1259  C     
2    C        24.5857   -4.8710   20.1281  C     
3    O        24.9035   -5.4854   21.2894  O     
4    C        25.0455   -2.4487   20.5788  C     
5    C        26.3053   -2.3991   19.6741  C     
6    C        27.1729   -1.2566   20.0145  C     
7    O        27.8764   -1.2546   21.1690  O     
8    N        22.8656   -3.4660   20.9829  N     
9    S        21.3851   -4.1877   20.6104  S     
10   O        21.2989   -5.6045   21.3321  O     
11   O        21.3124   -4.4814   19.0475  O     
12   C        20.0090   -3.1696   20.9655  C     
13   C        18.9481   -0.9571   21.0550  C     
14   C        18.9792    0.4315   20.8738  C     
15   C        17.8884    1.1810   21.1398  C     
16   C        16.7146    0.6143   21.5717  C     
17   C        16.6523   -0.7113   21.8211  C     
18   C        17.7515   -1.5459   21.5582  C     
19   C        17.7118   -2.9418   21.7756  C     
20   C        18.8261   -3.7465   21.4708  C     
21   C        20.0633   -1.7731   20.7584  C     
22   C        14.7561    1.6971   20.7822  C     
23   O        15.6495    1.3728   21.8678  O     
24   C        13.5256    0.7556   20.6667  C     
25   C        12.1429    1.4656   20.5966  C     
26   C        11.0340    0.8031   21.4409  C     
27   O        24.8850   -5.4900   18.9637  O     
28   O        27.2500   -0.1867   19.1897  O     
29   H        23.6900   -3.2549   19.1127  H     
30   H        24.5637   -1.4644   20.5591  H     
31   H        25.3465   -2.6475   21.6149  H     
32   H        26.8928   -3.3114   19.7849  H     
33   H        26.0005   -2.3172   18.6298  H     
34   H        23.0007   -3.2027   21.9071  H     
35   H        19.8079    0.8792   20.5548  H     
36   H        17.9354    2.1676   21.0235  H     
37   H        15.8214   -1.1024   22.2013  H     
38   H        16.8750   -3.3921   22.1538  H     
39   H        18.7709   -4.7574   21.6221  H     
40   H        20.9197   -1.3519   20.3889  H     
41   H        14.4033    2.7130   20.9519  H     
42   H        15.2810    1.7129   19.8236  H     
43   H        13.6266    0.1754   19.7385  H     
44   H        13.5293    0.0395   21.4950  H     
45   H        12.2635    2.5058   20.8991  H     
46   H        11.8085    1.4590   19.5580  H     
47   H        10.8375   -0.2134   21.0804  H     
48   H        10.1074    1.3816   21.3565  H     
49   H        11.3192    0.7564   22.4944  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    4 1
     3    1    8 1
     4    2    3 2
     5    2   27 1
     6    4    5 1
     7    5    6 1
     8    6    7 2
     9    6   28 1
    10    8    9 1
    11    9   10 2
    12    9   11 2
    13    9   12 1
    14   12   20 2
    15   12   21 1
    16   13   14 1
    17   13   18 1
    18   13   21 2
    19   14   15 2
    20   15   16 1
    21   16   17 2
    22   16   23 1
    23   17   18 1
    24   18   19 2
    25   19   20 1
    26   22   23 1
    27   22   24 1
    28   24   25 1
    29   25   26 1
    30    1   29 1
    31    4   30 1
    32    4   31 1
    33    5   32 1
    34    5   33 1
    35    8   34 1
    36   14   35 1
    37   15   36 1
    38   17   37 1
    39   19   38 1
    40   20   39 1
    41   21   40 1
    42   22   41 1
    43   22   42 1
    44   24   43 1
    45   24   44 1
    46   25   45 1
    47   25   46 1
    48   26   47 1
    49   26   48 1
    50   26   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5680
  Crash		| -0.6710
  Polar		| 6.0569
  FragIndex	| 1
  FragRMSD	| 0.249

@<TRIPOS>MOLECULE
BindingDB_26463
 52 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.3684   -3.5302   20.8957  C     
2    C        24.5990   -4.7677   20.0954  C     
3    O        25.1503   -5.8567   20.6532  O     
4    O        24.1600   -4.8545   18.8092  O     
5    C        24.7459   -2.2746   20.0381  C     
6    C        26.2048   -2.2540   19.4754  C     
7    C        27.0276   -1.1232   19.9651  C     
8    O        27.6857   -1.1934   21.1547  O     
9    O        27.2696   -0.0884   19.1297  O     
10   N        23.0649   -3.5756   21.5749  N     
11   C        20.1914   -3.1098   21.1815  C     
12   C        19.0148   -0.9283   21.2089  C     
13   C        18.9775    0.4616   21.0399  C     
14   C        17.8311    1.1377   21.2480  C     
15   C        16.6441    0.4961   21.5354  C     
16   C        16.6562   -0.8254   21.8090  C     
17   C        17.8204   -1.5858   21.6718  C     
18   C        17.8452   -2.9744   21.8885  C     
19   C        19.0125   -3.7277   21.6819  C     
20   C        20.1723   -1.6990   20.9853  C     
21   C        14.9967    1.8617   20.4989  C     
22   O        15.4918    1.1705   21.6764  O     
23   C        14.0733    1.0311   19.5777  C     
24   C        12.7447    0.4949   20.1659  C     
25   C        11.9080    1.5041   20.9793  C     
26   S        21.6193   -4.0694   20.8116  S     
27   O        21.3194   -5.6378   20.9530  O     
28   O        21.8123   -3.8719   19.2426  O     
29   C        23.0584   -3.6833   23.0290  C     
30   H        25.1019   -3.5345   21.6982  H     
31   H        24.0585   -2.2169   19.1794  H     
32   H        24.5629   -1.3701   20.6300  H     
33   H        26.6961   -3.2092   19.7141  H     
34   H        26.1161   -2.1828   18.3779  H     
35   H        19.8013    0.9781   20.7997  H     
36   H        17.7835    2.1438   21.1205  H     
37   H        15.8096   -1.2647   22.0659  H     
38   H        16.9989   -3.4459   22.2445  H     
39   H        18.9818   -4.7412   21.8617  H     
40   H        21.0459   -1.2704   20.6694  H     
41   H        14.4225    2.7197   20.8576  H     
42   H        15.8435    2.2492   19.8912  H     
43   H        13.8347    1.6605   18.7194  H     
44   H        14.6571    0.1843   19.2080  H     
45   H        12.1351    0.1830   19.3183  H     
46   H        12.9358   -0.3865   20.7749  H     
47   H        12.3661    1.6698   21.9528  H     
48   H        10.9092    1.0917   21.1463  H     
49   H        11.8050    2.4567   20.4626  H     
50   H        23.7076   -4.5041   23.3777  H     
51   H        22.0531   -3.8682   23.4357  H     
52   H        23.4225   -2.7337   23.4361  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   26 1
    11   10   29 1
    12   11   19 2
    13   11   20 1
    14   11   26 1
    15   12   13 1
    16   12   17 1
    17   12   20 2
    18   13   14 2
    19   14   15 1
    20   15   16 2
    21   15   22 1
    22   16   17 1
    23   17   18 2
    24   18   19 1
    25   21   22 1
    26   21   23 1
    27   23   24 1
    28   24   25 1
    29   26   27 2
    30   26   28 2
    31    1   30 1
    32    5   31 1
    33    5   32 1
    34    6   33 1
    35    6   34 1
    36   13   35 1
    37   14   36 1
    38   16   37 1
    39   18   38 1
    40   19   39 1
    41   20   40 1
    42   21   41 1
    43   21   42 1
    44   23   43 1
    45   23   44 1
    46   24   45 1
    47   24   46 1
    48   25   47 1
    49   25   48 1
    50   25   49 1
    51   29   50 1
    52   29   51 1
    53   29   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7796
  Crash		| -1.2193
  Polar		| 5.8787
  FragIndex	| 1
  FragRMSD	| 0.686

@<TRIPOS>MOLECULE
BindingDB_26464
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0843   -3.7331   20.5849  C     
2    C        24.6631   -4.8765   19.8568  C     
3    O        25.4334   -5.7615   20.5291  O     
4    O        24.7591   -4.8636   18.5072  O     
5    C        25.1065   -2.5674   20.7743  C     
6    C        26.2587   -2.4333   19.7352  C     
7    C        27.1348   -1.2779   20.0170  C     
8    O        27.8747   -1.2380   21.1490  O     
9    O        27.2631   -0.2747   19.1190  O     
10   N        22.8630   -3.2953   19.9817  N     
11   C        20.0230   -3.3508   20.6953  C     
12   C        18.5839   -1.3618   20.7224  C     
13   C        18.2325   -0.0901   20.2605  C     
14   C        17.1590    0.5596   20.7662  C     
15   C        16.4552    0.0127   21.8123  C     
16   C        16.7192   -1.2266   22.2671  C     
17   C        17.7768   -1.9662   21.7269  C     
18   C        18.0631   -3.2761   22.1630  C     
19   C        19.1723   -3.9620   21.6380  C     
20   C        19.7067   -2.0574   20.2220  C     
21   S        21.4278   -4.1814   20.0865  S     
22   O        21.6948   -5.5127   20.9165  O     
23   O        21.1150   -4.7417   18.6334  O     
24   O        16.8009    1.7536   20.2513  O     
25   C        15.7279    1.7063   19.2785  C     
26   C        14.3173    1.7781   19.9372  C     
27   C        13.1887    1.0893   19.1341  C     
28   C        13.1841   -0.4506   19.2376  C     
29   H        23.8305   -4.0862   21.5921  H     
30   H        24.5494   -1.6214   20.7984  H     
31   H        25.5696   -2.6923   21.7577  H     
32   H        26.8878   -3.3262   19.7705  H     
33   H        25.8415   -2.3479   18.7301  H     
34   H        22.9222   -2.6301   19.2721  H     
35   H        18.7473    0.3277   19.5202  H     
36   H        15.7466    0.5445   22.2601  H     
37   H        16.1823   -1.5906   23.0234  H     
38   H        17.4748   -3.7344   22.8600  H     
39   H        19.3548   -4.9163   21.9659  H     
40   H        20.2995   -1.6248   19.5101  H     
41   H        15.8509    2.5823   18.6361  H     
42   H        15.8086    0.8407   18.6110  H     
43   H        14.3419    1.3450   20.9362  H     
44   H        14.0491    2.8278   20.0739  H     
45   H        12.2240    1.4514   19.5058  H     
46   H        13.2723    1.3665   18.0829  H     
47   H        14.0383   -0.8688   18.7049  H     
48   H        12.2740   -0.8491   18.7864  H     
49   H        13.2247   -0.7706   20.2834  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    5 1
     3    1   10 1
     4    2    3 2
     5    2    4 1
     6    5    6 1
     7    6    7 1
     8    7    8 2
     9    7    9 1
    10   10   21 1
    11   11   19 2
    12   11   20 1
    13   11   21 1
    14   12   13 1
    15   12   17 1
    16   12   20 2
    17   13   14 2
    18   14   15 1
    19   14   24 1
    20   15   16 2
    21   16   17 1
    22   17   18 2
    23   18   19 1
    24   21   22 2
    25   21   23 2
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30    1   29 1
    31    5   30 1
    32    5   31 1
    33    6   32 1
    34    6   33 1
    35   10   34 1
    36   13   35 1
    37   15   36 1
    38   16   37 1
    39   18   38 1
    40   19   39 1
    41   20   40 1
    42   25   41 1
    43   25   42 1
    44   26   43 1
    45   26   44 1
    46   27   45 1
    47   27   46 1
    48   28   47 1
    49   28   48 1
    50   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.2503
  Crash		| -1.7795
  Polar		| 6.0422
  FragIndex	| 1
  FragRMSD	| 0.624

@<TRIPOS>MOLECULE
BindingDB_26466
 49 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.7922   -3.7192   21.5700  C     
2    C        19.6953   -1.5850   20.8469  C     
3    C        20.6432   -0.7849   20.1872  C     
4    C        20.5082    0.5599   20.1693  C     
5    C        19.4487    1.1728   20.7981  C     
6    C        18.4539    0.4478   21.3589  C     
7    C        18.4913   -0.9349   21.3337  C     
8    C        17.4146   -1.7202   21.7779  C     
9    C        17.5879   -3.1006   21.9383  C     
10   C        19.8543   -2.9908   21.0123  C     
11   O        21.1946   -5.4229   21.0138  O     
12   O        21.4062   -3.8357   18.9841  O     
13   S        21.3005   -3.8942   20.5719  S     
14   N        22.7062   -3.2973   21.3055  N     
15   C        24.0656   -3.5215   20.8937  C     
16   C        24.2630   -4.8310   20.2252  C     
17   O        24.9517   -5.8101   20.8700  O     
18   O        24.0749   -4.9824   18.8967  O     
19   C        24.6033   -2.3154   20.0667  C     
20   C        26.0970   -2.4340   19.6218  C     
21   C        26.9246   -1.2895   20.0333  C     
22   O        27.5104   -1.2668   21.2533  O     
23   O        27.1962   -0.2947   19.1593  O     
24   O        16.2172   -1.1885   22.1827  O     
25   C        15.6129   -0.1680   21.3542  C     
26   C        14.0472   -0.3827   21.3919  C     
27   C        13.1523    0.8276   21.7352  C     
28   C        12.8307    1.7999   20.5672  C     
29   H        18.8582   -4.7406   21.7172  H     
30   H        21.4106   -1.2034   19.7016  H     
31   H        21.1877    1.0938   19.6813  H     
32   H        19.4385    2.1629   20.8252  H     
33   H        17.6581    0.9185   21.7888  H     
34   H        16.8344   -3.6506   22.3309  H     
35   H        22.5787   -2.7581   22.1016  H     
36   H        24.6417   -3.5427   21.8267  H     
37   H        23.9775   -2.2074   19.1755  H     
38   H        24.4649   -1.4089   20.6614  H     
39   H        26.5563   -3.3422   20.0267  H     
40   H        26.1311   -2.5214   18.5332  H     
41   H        15.9248    0.8307   21.7190  H     
42   H        15.9341   -0.2394   20.3028  H     
43   H        13.7020   -0.7731   20.4224  H     
44   H        13.8087   -1.1528   22.1409  H     
45   H        12.1758    0.4647   22.1117  H     
46   H        13.6261    1.3875   22.5501  H     
47   H        13.7550    2.2363   20.1811  H     
48   H        12.1850    2.6054   20.9311  H     
49   H        12.3124    1.2805   19.7548  H     
@<TRIPOS>BOND
     1    1    9 2
     2    1   10 1
     3    2    3 1
     4    2    7 1
     5    2   10 2
     6    3    4 2
     7    4    5 1
     8    5    6 2
     9    6    7 1
    10    7    8 2
    11    8    9 1
    12    8   24 1
    13   10   13 1
    14   11   13 2
    15   12   13 2
    16   13   14 1
    17   14   15 1
    18   15   16 1
    19   15   19 1
    20   16   17 2
    21   16   18 1
    22   19   20 1
    23   20   21 1
    24   21   22 2
    25   21   23 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30    1   29 1
    31    3   30 1
    32    4   31 1
    33    5   32 1
    34    6   33 1
    35    9   34 1
    36   14   35 1
    37   15   36 1
    38   19   37 1
    39   19   38 1
    40   20   39 1
    41   20   40 1
    42   25   41 1
    43   25   42 1
    44   26   43 1
    45   26   44 1
    46   27   45 1
    47   27   46 1
    48   28   47 1
    49   28   48 1
    50   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6104
  Crash		| -1.7527
  Polar		| 6.0416
  FragIndex	| 1
  FragRMSD	| 1.028