@<TRIPOS>MOLECULE
BindingDB_7743
 36 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.3129   15.1244   15.5489  C     
2    C        27.6768   13.5049   13.8225  C     
3    C        26.7872   13.4662   12.7897  C     
4    C        27.5569   14.7665   14.4149  C     
5    N        26.6224   15.4393   13.7295  N     
6    C        26.1596   14.6665   12.7686  C     
7    O        25.3383   15.0435   11.9501  O     
8    N        25.7378   12.2880   11.1413  N     
9    C        25.7947   11.3670   10.1539  C     
10   C        25.8156    9.5243    7.9830  C     
11   C        24.6389   10.2299    8.3131  C     
12   C        24.6329   11.1424    9.3822  C     
13   C        26.9717   10.6423    9.8223  C     
14   C        26.9824    9.7420    8.7451  C     
15   O        27.1834    8.6392    5.7966  O     
16   S        25.8487    8.4225    6.6320  S     
17   O        25.8537    6.9454    7.2241  O     
18   N        24.5235    8.5589    5.6119  N     
19   C        29.1676   14.1626   16.1280  C     
20   N        26.6451   12.4567   12.0089  N     
21   C        29.2465   12.8720   15.5570  C     
22   C        29.7397   10.7434   15.3267  C     
23   C        28.5269   12.5431   14.4039  C     
24   S        28.7416   10.8876   13.9476  S     
25   N        29.9220   11.8258   16.0498  N     
26   H        28.2174   16.0543   15.9604  H     
27   H        26.3341   16.3577   13.8923  H     
28   H        24.9307   12.8284   11.2144  H     
29   H        23.7853   10.0928    7.7692  H     
30   H        23.7640   11.6393    9.5991  H     
31   H        27.8373   10.8055   10.3419  H     
32   H        27.8536    9.2552    8.5121  H     
33   H        24.2350    7.7895    5.0966  H     
34   H        24.1942    9.4448    5.3772  H     
35   H        29.7098   14.3917   16.9659  H     
36   H        30.1469    9.8779   15.5812  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   19 1
     3    2    3 1
     4    2    4 1
     5    2   23 2
     6    3    6 1
     7    3   20 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   20 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   18 am
    23   19   21 2
    24   21   23 1
    25   21   25 1
    26   22   24 1
    27   22   25 2
    28   23   24 1
    29    1   26 1
    30    5   27 1
    31    8   28 1
    32   11   29 1
    33   12   30 1
    34   13   31 1
    35   14   32 1
    36   18   33 1
    37   18   34 1
    38   19   35 1
    39   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.3761
  Crash		| -0.5261
  Polar		| 3.7785
  FragIndex	| 1
  FragRMSD	| 0.360

@<TRIPOS>MOLECULE
BindingDB_7744
 37 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.5612   14.1455   16.7320  C     
2    C        29.1772   12.4678   15.0342  C     
3    C        30.1140   11.4501   14.9788  C     
4    C        29.3250   13.0388   16.3022  C     
5    N        30.2378   12.3522   16.9775  N     
6    C        30.6966   11.3932   16.2091  C     
7    O        31.5106   10.5716   16.6223  O     
8    N        31.4273    9.8283   13.8965  N     
9    C        31.4313    8.5097   13.5663  C     
10   C        31.5905    5.6888   13.2088  C     
11   C        32.7611    6.4525   13.4114  C     
12   C        32.6735    7.8440   13.5976  C     
13   C        30.2647    7.7403   13.2994  C     
14   C        30.3482    6.3497   13.1226  C     
15   O        30.3659    3.2832   12.5475  O     
16   S        31.6864    3.9538   13.1329  S     
17   O        32.9005    3.5461   12.1903  O     
18   N        32.0071    3.3418   14.6649  N     
19   C        27.6232   14.6997   15.8444  C     
20   C        27.4468   14.1228   14.5707  C     
21   C        26.6244   13.7904   12.5583  C     
22   C        28.2069   13.0149   14.1604  C     
23   S        27.7423   12.4928   12.5739  S     
24   N        26.5743   14.5301   13.6446  N     
25   C        30.3705   10.6354   13.9392  C     
26   H        28.7001   14.5408   17.6664  H     
27   H        30.5188   12.5308   17.8908  H     
28   H        32.2877   10.2046   14.1864  H     
29   H        33.6713    6.0026   13.4558  H     
30   H        33.5344    8.3705   13.7815  H     
31   H        29.3477    8.1869   13.2783  H     
32   H        29.4864    5.8175   12.9685  H     
33   H        32.7105    2.6777   14.7908  H     
34   H        31.5429    3.7043   15.4363  H     
35   H        27.0640   15.5058   16.1299  H     
36   H        26.0236   13.9526   11.7866  H     
37   H        29.7922   10.6557   13.1363  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   19 1
     3    2    3 1
     4    2    4 1
     5    2   22 2
     6    3    6 1
     7    3   25 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   25 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   18 am
    23   19   20 2
    24   20   22 1
    25   20   24 1
    26   21   23 1
    27   21   24 2
    28   22   23 1
    29    1   26 1
    30    5   27 1
    31    8   28 1
    32   11   29 1
    33   12   30 1
    34   13   31 1
    35   14   32 1
    36   18   33 1
    37   18   34 1
    38   19   35 1
    39   21   36 1
    40   25   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8017
  Crash		| -0.8825
  Polar		| 2.2947
  FragIndex	| 1
  FragRMSD	| 0.655

@<TRIPOS>MOLECULE
BindingDB_7745
 39 42 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1309   15.0913   15.6156  C     
2    C        27.5847   13.4412   13.8760  C     
3    C        26.7450   13.4302   12.7803  C     
4    C        27.4459   14.7081   14.4532  C     
5    N        26.5810   15.4104   13.7129  N     
6    C        26.1609   14.6518   12.7245  C     
7    O        25.4099   15.0468   11.8491  O     
8    N        25.7322   12.3077   11.0573  N     
9    C        25.7909   11.3965   10.0658  C     
10   C        25.7811    9.5352    7.9055  C     
11   C        27.0026    9.9569    8.5021  C     
12   C        27.0039   10.8467    9.5763  C     
13   C        24.5794   10.9998    9.4470  C     
14   C        24.5697   10.0724    8.3948  C     
15   O        27.1800    8.6170    5.7495  O     
16   S        25.8198    8.4324    6.5539  S     
17   O        25.8103    6.9517    7.1451  O     
18   N        24.5281    8.5998    5.4921  N     
19   C        28.9621   14.1369   16.2423  C     
20   C        28.4078   12.4698   14.5008  C     
21   C        29.0999   12.8410   15.6949  C     
22   C        29.3769   10.2875   14.7128  C     
23   C        30.0334   10.6829   15.8420  C     
24   C        28.5877   11.1527   14.0488  C     
25   N        29.8820   11.9148   16.3129  N     
26   N        26.6173   12.4442   11.9667  N     
27   H        27.9927   16.0180   16.0259  H     
28   H        26.3244   16.3375   13.8548  H     
29   H        24.9250   12.8458   11.1168  H     
30   H        27.9012    9.5826    8.1628  H     
31   H        27.9007   11.1397    9.9727  H     
32   H        23.6949   11.3873    9.7816  H     
33   H        23.6783    9.7999    7.9707  H     
34   H        23.9473    7.8410    5.3167  H     
35   H        24.2270    9.4943    5.2699  H     
36   H        29.4495   14.3883   17.1101  H     
37   H        29.4792    9.3539   14.3850  H     
38   H        30.6096   10.0464   16.3349  H     
39   H        28.1339   10.8366   13.2261  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   19 1
     3    2    3 1
     4    2    4 1
     5    2   20 2
     6    3    6 1
     7    3   26 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   26 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   18 am
    23   19   21 2
    24   20   21 1
    25   20   24 1
    26   21   25 1
    27   22   23 1
    28   22   24 2
    29   23   25 2
    30    1   27 1
    31    5   28 1
    32    8   29 1
    33   11   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   18   34 1
    38   18   35 1
    39   19   36 1
    40   22   37 1
    41   23   38 1
    42   24   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.6801
  Crash		| -0.5824
  Polar		| 3.7787
  FragIndex	| 1
  FragRMSD	| 0.289

@<TRIPOS>MOLECULE
BindingDB_7747
 40 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.6025   15.6011   14.9694  C     
2    C        27.2468   13.5782   13.6076  C     
3    C        26.4437   13.2519   12.5268  C     
4    C        26.9549   14.9120   13.9241  C     
5    N        26.0015   15.3295   13.0938  N     
6    C        25.6835   14.3474   12.2803  C     
7    O        24.7549   14.4384   11.4933  O     
8    N        25.7982   11.7898   10.7282  N     
9    C        25.9859   10.7208    9.8936  C     
10   C        26.3255    8.6133    7.9844  C     
11   C        27.2558    8.7817    9.0314  C     
12   C        27.0896    9.8189    9.9713  C     
13   C        25.0551   10.5235    8.8533  C     
14   C        25.2146    9.4812    7.9140  C     
15   O        25.4010    6.9064    5.9701  O     
16   S        26.6922    7.5092    6.6885  S     
17   O        27.3724    8.4143    5.5612  O     
18   C        28.5830   14.9204   15.7244  C     
19   C        26.5061   12.1017   11.8178  C     
20   N        27.8362    6.3203    7.0071  N     
21   C        27.5248    4.9317    6.9290  C     
22   C        28.8725   13.5728   15.4258  C     
23   C        29.7978   11.5931   15.6016  C     
24   C        28.2182   12.8932   14.3856  C     
25   S        28.7597   11.2444   14.2896  S     
26   N        29.7526   12.8143   16.0846  N     
27   H        27.3674   16.5655   15.1711  H     
28   H        25.5780   16.1993   13.1256  H     
29   H        25.0596   12.3831   10.4984  H     
30   H        28.0713    8.1836    9.0992  H     
31   H        27.8144    9.9260   10.6825  H     
32   H        24.2513   11.1540    8.7629  H     
33   H        24.5384    9.3919    7.1462  H     
34   H        29.0673   15.3999   16.4862  H     
35   H        27.1344   11.4230   12.1436  H     
36   H        28.6324    6.5712    7.5017  H     
37   H        26.7192    4.6841    7.6260  H     
38   H        28.4084    4.3505    7.1908  H     
39   H        27.2185    4.6675    5.9136  H     
40   H        30.3955   10.9055   15.9807  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   18 1
     3    2    3 1
     4    2    4 1
     5    2   24 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   20 1
    23   18   22 2
    24   20   21 1
    25   22   24 1
    26   22   26 1
    27   23   25 1
    28   23   26 2
    29   24   25 1
    30    1   27 1
    31    5   28 1
    32    8   29 1
    33   11   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   18   34 1
    38   19   35 1
    39   20   36 1
    40   21   37 1
    41   21   38 1
    42   21   39 1
    43   23   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6248
  Crash		| -1.0665
  Polar		| 3.9688
  FragIndex	| 1
  FragRMSD	| 0.993

@<TRIPOS>MOLECULE
BindingDB_7748
 43 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1499   15.2305   15.5600  C     
2    C        27.5969   13.4427   13.9661  C     
3    C        26.7631   13.3433   12.8605  C     
4    C        27.4345   14.7486   14.4484  C     
5    N        26.5387   15.3724   13.6752  N     
6    C        26.1333   14.5434   12.7410  C     
7    O        25.3493   14.8883   11.8683  O     
8    N        25.7978   12.1738   11.0280  N     
9    C        25.8445   11.2856    9.9998  C     
10   C        25.8192    9.4234    7.8283  C     
11   C        24.6886   10.2223    8.1077  C     
12   C        24.7065   11.1554    9.1668  C     
13   C        26.9775   10.4804    9.7117  C     
14   C        26.9670    9.5733    8.6358  C     
15   O        24.6445    8.6310    5.5182  O     
16   S        25.8532    8.2914    6.4961  S     
17   O        27.1782    8.6359    5.6859  O     
18   C        29.0471   14.3687   16.2194  C     
19   C        26.6691   12.2862   12.0309  C     
20   N        25.8185    6.6392    6.8750  N     
21   C        25.7674    5.7206    5.7731  C     
22   C        29.2099   13.0483   15.7517  C     
23   C        29.9752   10.9891   15.6165  C     
24   C        28.4967   12.5775   14.6389  C     
25   S        28.8951   10.9207   14.2954  S     
26   N        30.0291   12.1264   16.2702  N     
27   C        26.3412    6.2056    8.1404  C     
28   H        28.0190   16.1953   15.8742  H     
29   H        26.2421   16.2926   13.7749  H     
30   H        25.0235   12.7593   11.0447  H     
31   H        23.8360   10.1411    7.5439  H     
32   H        23.8716   11.7283    9.3483  H     
33   H        27.8376   10.5614   10.2703  H     
34   H        27.8112    9.0327    8.4437  H     
35   H        29.5748   14.7062   17.0234  H     
36   H        27.2660   11.5200   12.1993  H     
37   H        25.0516    6.0476    5.0118  H     
38   H        25.4522    4.7289    6.0990  H     
39   H        26.7529    5.6384    5.3070  H     
40   H        30.5267   10.2106   15.8784  H     
41   H        27.4299    6.3229    8.1588  H     
42   H        26.1045    5.1556    8.3348  H     
43   H        25.9073    6.7859    8.9614  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   18 1
     3    2    3 1
     4    2    4 1
     5    2   24 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   20 1
    23   18   22 2
    24   20   21 1
    25   20   27 1
    26   22   24 1
    27   22   26 1
    28   23   25 1
    29   23   26 2
    30   24   25 1
    31    1   28 1
    32    5   29 1
    33    8   30 1
    34   11   31 1
    35   12   32 1
    36   13   33 1
    37   14   34 1
    38   18   35 1
    39   19   36 1
    40   21   37 1
    41   21   38 1
    42   21   39 1
    43   23   40 1
    44   27   41 1
    45   27   42 1
    46   27   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1449
  Crash		| -0.6640
  Polar		| 2.8767
  FragIndex	| 1
  FragRMSD	| 0.326

@<TRIPOS>MOLECULE
BindingDB_7754
 47 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.4707   15.6197   14.9272  C     
2    C        27.2196   13.5769   13.5801  C     
3    C        26.4448   13.2326   12.4784  C     
4    C        26.8927   14.9044   13.8641  C     
5    N        25.9660   15.3105   12.9980  N     
6    C        25.6777   14.3170   12.1885  C     
7    O        24.7178   14.3532   11.4371  O     
8    N        25.8454   11.8203   10.6466  N     
9    C        25.9847   10.7480    9.8132  C     
10   C        26.2664    8.6776    7.8624  C     
11   C        27.0439    8.6582    9.0386  C     
12   C        26.9046    9.6770    9.9946  C     
13   C        25.1789   10.7309    8.6501  C     
14   C        25.3136    9.7139    7.6830  C     
15   O        25.2142    7.0214    6.0316  O     
16   S        26.6102    7.5418    6.5934  S     
17   O        27.2948    8.4254    5.4631  O     
18   C        28.4346   14.9805   15.7322  C     
19   C        26.5387   12.0909   11.7671  C     
20   N        27.6904    6.3155    7.0291  N     
21   C        28.7720   13.6360   15.4579  C     
22   C        29.7478   11.6719   15.6761  C     
23   C        28.1815   12.9305   14.3965  C     
24   S        28.7689   11.2981   14.3278  S     
25   N        29.6512   12.8946   16.1449  N     
26   C        27.5359    4.9736    6.8640  C     
27   C        28.1219    2.7263    7.6563  C     
28   C        28.2272    4.1232    7.7602  C     
29   C        26.7511    4.3823    5.8417  C     
30   C        26.6541    2.9858    5.7238  C     
31   C        27.3348    2.1561    6.6367  C     
32   H        27.1966   16.5850   15.0999  H     
33   H        25.5038   16.1619   13.0398  H     
34   H        25.1948   12.4819   10.3631  H     
35   H        27.7496    7.9287    9.1947  H     
36   H        27.5065    9.6300   10.8221  H     
37   H        24.4996   11.4836    8.4832  H     
38   H        24.7491    9.7538    6.8271  H     
39   H        28.8695   15.4840   16.5152  H     
40   H        27.1764   11.4073   12.0924  H     
41   H        28.4902    6.6117    7.5030  H     
42   H        30.3621   11.0050   16.0770  H     
43   H        28.6190    2.1251    8.3171  H     
44   H        28.8070    4.5185    8.5027  H     
45   H        26.2720    4.9597    5.1509  H     
46   H        26.0824    2.5727    4.9846  H     
47   H        27.2630    1.1431    6.5510  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   18 1
     3    2    3 1
     4    2    4 1
     5    2   23 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   20 1
    23   18   21 2
    24   20   26 1
    25   21   23 1
    26   21   25 1
    27   22   24 1
    28   22   25 2
    29   23   24 1
    30   26   28 2
    31   26   29 1
    32   27   28 1
    33   27   31 2
    34   29   30 2
    35   30   31 1
    36    1   32 1
    37    5   33 1
    38    8   34 1
    39   11   35 1
    40   12   36 1
    41   13   37 1
    42   14   38 1
    43   18   39 1
    44   19   40 1
    45   20   41 1
    46   22   42 1
    47   27   43 1
    48   28   44 1
    49   29   45 1
    50   30   46 1
    51   31   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.7327
  Crash		| -1.2565
  Polar		| 4.0330
  FragIndex	| 1
  FragRMSD	| 1.068

@<TRIPOS>MOLECULE
BindingDB_7760
 43 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.2001   15.2544   15.5262  C     
2    C        27.6484   13.4623   13.9312  C     
3    C        26.8030   13.3482   12.8496  C     
4    C        27.4848   14.7698   14.4158  C     
5    N        26.5809   15.3860   13.6501  N     
6    C        26.1692   14.5443   12.7269  C     
7    O        25.3726   14.8784   11.8618  O     
8    N        25.7748   12.1394   11.0788  N     
9    C        25.8094   11.2486   10.0489  C     
10   C        25.7473    9.4681    7.8263  C     
11   C        24.6373   10.2792    8.1206  C     
12   C        24.6781   11.1754    9.2031  C     
13   C        26.9154   10.4132    9.7559  C     
14   C        26.8810    9.5294    8.6616  C     
15   O        27.1668    8.5870    5.7300  O     
16   S        25.7796    8.3701    6.4800  S     
17   O        25.7450    6.9092    7.1073  O     
18   C        29.0888   14.3915   16.1936  C     
19   C        26.6673   12.2670   12.0590  C     
20   N        24.5272    8.6093    5.3810  N     
21   C        29.2590   13.0783   15.7194  C     
22   C        30.0225   11.0190   15.6083  C     
23   C        28.5633   12.6055   14.5974  C     
24   S        28.9802   10.9553   14.2585  S     
25   N        30.0645   12.1583   16.2624  N     
26   C        24.0976    7.7004    4.4778  C     
27   N        24.5594    6.4376    4.3713  N     
28   N        23.1356    8.0909    3.6295  N     
29   H        28.0701   16.2177   15.8466  H     
30   H        26.2827   16.3076   13.7492  H     
31   H        25.0040   12.7353   11.1027  H     
32   H        23.7987   10.2391    7.5418  H     
33   H        23.8590   11.7678    9.3891  H     
34   H        27.7651   10.4504   10.3195  H     
35   H        27.7066    8.9514    8.4709  H     
36   H        29.6118   14.7211   17.0146  H     
37   H        27.2411   11.4869   12.2486  H     
38   H        24.1254    9.4960    5.3480  H     
39   H        30.5701   10.2464   15.8924  H     
40   H        24.1864    5.8492    3.6985  H     
41   H        25.2676    6.1150    4.9539  H     
42   H        22.8034    7.4768    2.9601  H     
43   H        22.7893    8.9964    3.6845  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   18 1
     3    2    3 1
     4    2    4 1
     5    2   23 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   20 1
    23   18   21 2
    24   20   26 1
    25   21   23 1
    26   21   25 1
    27   22   24 1
    28   22   25 2
    29   23   24 1
    30   26   27 1
    31   26   28 2
    32    1   29 1
    33    5   30 1
    34    8   31 1
    35   11   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   18   36 1
    40   19   37 1
    41   20   38 1
    42   22   39 1
    43   27   40 1
    44   27   41 1
    45   28   42 1
    46   28   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0977
  Crash		| -0.7329
  Polar		| 4.0090
  FragIndex	| 1
  FragRMSD	| 0.330

@<TRIPOS>MOLECULE
BindingDB_7761
 42 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1936   15.2427   15.5044  C     
2    C        27.5979   13.4223   13.9605  C     
3    C        26.7432   13.3063   12.8750  C     
4    C        27.4513   14.7356   14.4242  C     
5    N        26.5434   15.3508   13.6554  N     
6    C        26.1284   14.5080   12.7400  C     
7    O        25.3315   14.8440   11.8775  O     
8    N        25.7632   12.1087   11.0609  N     
9    C        25.8299   11.2186   10.0324  C     
10   C        25.8519    9.4224    7.8144  C     
11   C        26.9535    9.4796    8.6956  C     
12   C        26.9413   10.3677    9.7925  C     
13   C        24.7364   11.1524    9.1385  C     
14   C        24.7387   10.2503    8.0571  C     
15   O        27.3101    8.5339    5.7250  O     
16   S        25.9078    8.3339    6.4585  S     
17   O        25.8160    6.8654    7.0682  O     
18   C        29.1174   14.3953   16.1516  C     
19   C        26.6076   12.2210   12.0841  C     
20   N        24.6691    8.6256    5.3452  N     
21   C        29.2719   13.0684   15.6996  C     
22   C        30.0647   11.0167   15.5670  C     
23   C        28.5226   12.5696   14.6202  C     
24   S        28.9353   10.9161   14.2921  S     
25   N        30.1238   12.1636   16.2013  N     
26   C        24.1007    7.7355    4.5438  C     
27   O        23.3036    8.1823    3.7298  O     
28   C        24.3351    6.3055    4.5780  C     
29   H        28.0724   16.2097   15.8029  H     
30   H        26.2533   16.2819   13.7447  H     
31   H        24.9988   12.7075   11.0533  H     
32   H        27.7677    8.8860    8.5445  H     
33   H        27.7651   10.3955   10.3992  H     
34   H        23.9144   11.7443    9.2902  H     
35   H        23.9157   10.2089    7.4480  H     
36   H        29.6745   14.7529   16.9326  H     
37   H        27.1573   11.4374   12.2927  H     
38   H        24.3963    9.5543    5.2258  H     
39   H        30.6421   10.2492   15.8164  H     
40   H        25.4039    6.0958    4.4880  H     
41   H        23.8204    5.7931    3.7583  H     
42   H        23.9651    5.9059    5.5233  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   18 1
     3    2    3 1
     4    2    4 1
     5    2   23 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   16 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   17 2
    22   16   20 1
    23   18   21 2
    24   20   26 am
    25   21   23 1
    26   21   25 1
    27   22   24 1
    28   22   25 2
    29   23   24 1
    30   26   27 2
    31   26   28 1
    32    1   29 1
    33    5   30 1
    34    8   31 1
    35   11   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   18   36 1
    40   19   37 1
    41   20   38 1
    42   22   39 1
    43   28   40 1
    44   28   41 1
    45   28   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8358
  Crash		| -0.8033
  Polar		| 3.7393
  FragIndex	| 1
  FragRMSD	| 0.343

@<TRIPOS>MOLECULE
BindingDB_7766
 38 41 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1340   15.3864   15.5669  C     
2    C        27.6983   13.4961   14.0518  C     
3    C        26.9164   13.3065   12.9239  C     
4    C        27.4750   14.8153   14.4630  C     
5    N        26.5901   15.3674   13.6294  N     
6    C        26.2584   14.4806   12.7191  C     
7    O        25.4822   14.7632   11.8192  O     
8    N        26.0754   12.0606   11.1052  N     
9    C        26.0926   11.1032   10.1425  C     
10   C        26.0042    9.2651    7.9662  C     
11   C        26.9771    9.1302    8.9752  C     
12   C        27.0171   10.0321   10.0561  C     
13   C        25.1044   11.2101    9.1375  C     
14   C        25.0576   10.3059    8.0608  C     
15   O        27.3009    8.5920    5.7267  O     
16   O        26.2891    6.6830    7.0894  O     
17   C        29.0396   14.5929   16.2990  C     
18   C        26.8620   12.1908   12.1728  C     
19   C        29.2625   13.2586   15.9028  C     
20   C        30.1100   11.2290   15.9022  C     
21   C        28.6119   12.7045   14.7918  C     
22   S        29.1045   11.0612   14.5333  S     
23   N        30.0942   12.3962   16.5000  N     
24   S        26.0423    8.1779    6.6078  S     
25   C        24.5880    8.2379    5.5422  C     
26   H        27.9724   16.3635   15.8220  H     
27   H        26.2604   16.2802   13.6749  H     
28   H        25.3991   12.7429   10.9930  H     
29   H        27.6719    8.3784    8.9296  H     
30   H        27.7460    9.9017   10.7597  H     
31   H        24.4078   11.9621    9.1793  H     
32   H        24.3325   10.4162    7.3468  H     
33   H        29.5346   14.9872   17.1014  H     
34   H        27.4229   11.4236   12.4323  H     
35   H        30.6770   10.4838   16.2258  H     
36   H        23.6886    8.0579    6.1321  H     
37   H        24.6757    7.4610    4.7763  H     
38   H        24.5212    9.2146    5.0599  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   17 1
     3    2    3 1
     4    2    4 1
     5    2   21 2
     6    3    6 1
     7    3   18 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   18 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   24 1
    18   11   12 1
    19   13   14 2
    20   15   24 2
    21   16   24 2
    22   17   19 2
    23   19   21 1
    24   19   23 1
    25   20   22 1
    26   20   23 2
    27   21   22 1
    28   24   25 1
    29    1   26 1
    30    5   27 1
    31    8   28 1
    32   11   29 1
    33   12   30 1
    34   13   31 1
    35   14   32 1
    36   17   33 1
    37   18   34 1
    38   20   35 1
    39   25   36 1
    40   25   37 1
    41   25   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6356
  Crash		| -0.8054
  Polar		| 2.8218
  FragIndex	| 1
  FragRMSD	| 0.449

@<TRIPOS>MOLECULE
BindingDB_7767
 40 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.0650   15.5967   15.4468  C     
2    C        27.8067   13.6826   13.9173  C     
3    C        27.0401   13.4306   12.7882  C     
4    C        27.4714   14.9774   14.3321  C     
5    N        26.5420   15.4528   13.5044  N     
6    C        26.2778   14.5421   12.5968  C     
7    O        25.4577   14.7538   11.7160  O     
8    N        26.2924   12.1034   10.9651  N     
9    C        26.1887   10.9907   10.1861  C     
10   C        25.7166    8.7277    8.4972  C     
11   C        26.7147    8.6888    9.4969  C     
12   C        26.9517    9.8027   10.3252  C     
13   C        25.2131   11.0329    9.1662  C     
14   C        24.9777    9.9217    8.3366  C     
15   C        29.0245   14.8823   16.1896  C     
16   C        27.0704   12.3130   12.0343  C     
17   C        29.3618   13.5735   15.7923  C     
18   C        30.3576   11.6152   15.8187  C     
19   C        28.7708   12.9683   14.6732  C     
20   S        29.3772   11.3602   14.4435  S     
21   N        30.2475   12.7821   16.4074  N     
22   C        25.4149    7.5285    7.6724  C     
23   O        26.2068    6.2339    5.3363  O     
24   S        26.7684    7.0637    6.5692  S     
25   O        27.4165    8.3365    5.8715  O     
26   N        27.9866    6.1345    7.2574  N     
27   H        27.8091   16.5470   15.7099  H     
28   H        26.1250   16.3293   13.5653  H     
29   H        25.6942   12.8265   10.7237  H     
30   H        27.2696    7.8393    9.6355  H     
31   H        27.6752    9.7214   11.0406  H     
32   H        24.6434   11.8727    9.0317  H     
33   H        24.2483    9.9873    7.6230  H     
34   H        29.4661   15.3099   17.0073  H     
35   H        27.6973   11.5992   12.2971  H     
36   H        30.9743   10.9176   16.1557  H     
37   H        25.1975    6.6843    8.3278  H     
38   H        24.5327    7.6915    7.0511  H     
39   H        28.7913    6.5636    7.5827  H     
40   H        27.8191    5.2004    7.4666  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   15 1
     3    2    3 1
     4    2    4 1
     5    2   19 2
     6    3    6 1
     7    3   16 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   16 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   22 1
    18   11   12 1
    19   13   14 2
    20   15   17 2
    21   17   19 1
    22   17   21 1
    23   18   20 1
    24   18   21 2
    25   19   20 1
    26   22   24 1
    27   23   24 2
    28   24   25 2
    29   24   26 am
    30    1   27 1
    31    5   28 1
    32    8   29 1
    33   11   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   15   34 1
    38   16   35 1
    39   18   36 1
    40   22   37 1
    41   22   38 1
    42   26   39 1
    43   26   40 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8780
  Crash		| -0.6658
  Polar		| 4.7050
  FragIndex	| 1
  FragRMSD	| 0.113

@<TRIPOS>MOLECULE
BindingDB_7768
 43 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1608   15.6435   15.4686  C     
2    C        27.8454   13.6899   14.0028  C     
3    C        27.0974   13.4305   12.8630  C     
4    C        27.5486   15.0122   14.3737  C     
5    N        26.6496   15.4845   13.5132  N     
6    C        26.3692   14.5542   12.6349  C     
7    O        25.5400   14.7439   11.7569  O     
8    N        26.4309   12.1421   10.9681  N     
9    C        26.3289   11.0363   10.1768  C     
10   C        25.7814    8.7485    8.5430  C     
11   C        26.7650    8.6887    9.5552  C     
12   C        27.0352    9.8116   10.3682  C     
13   C        25.3938   11.0984    9.1221  C     
14   C        25.1072    9.9790    8.3158  C     
15   C        29.0923   14.9303   16.2542  C     
16   C        27.1221   12.3146   12.1016  C     
17   C        29.3849   13.5967   15.9017  C     
18   C        30.3092   11.6240   16.0005  C     
19   C        28.7893   12.9716   14.7941  C     
20   S        29.3627   11.3456   14.6101  S     
21   N        30.2380   12.8084   16.5647  N     
22   C        25.4219    7.5423    7.7539  C     
23   O        26.0147    6.3494    5.3131  O     
24   S        26.6962    7.0915    6.5437  S     
25   O        27.3674    8.3831    5.8967  O     
26   N        27.9099    6.1065    7.1638  N     
27   C        27.9834    4.7132    6.8792  C     
28   H        27.9476   16.6146   15.6834  H     
29   H        26.2354   16.3648   13.5551  H     
30   H        25.8783   12.8912   10.6683  H     
31   H        27.2689    7.8092    9.7306  H     
32   H        27.7393    9.7113   11.1028  H     
33   H        24.8912   11.9772    8.9416  H     
34   H        24.4082   10.0544    7.5716  H     
35   H        29.5485   15.3736   17.0546  H     
36   H        27.6695   11.5498   12.4057  H     
37   H        30.8970   10.9278   16.3772  H     
38   H        25.2568    6.7001    8.4364  H     
39   H        24.4875    7.7101    7.2009  H     
40   H        28.7214    6.5378    7.4611  H     
41   H        27.0177    4.2338    7.0772  H     
42   H        28.7396    4.2553    7.5174  H     
43   H        28.2596    4.5608    5.8312  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   15 1
     3    2    3 1
     4    2    4 1
     5    2   19 2
     6    3    6 1
     7    3   16 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   16 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   22 1
    18   11   12 1
    19   13   14 2
    20   15   17 2
    21   17   19 1
    22   17   21 1
    23   18   20 1
    24   18   21 2
    25   19   20 1
    26   22   24 1
    27   23   24 2
    28   24   25 2
    29   24   26 1
    30   26   27 1
    31    1   28 1
    32    5   29 1
    33    8   30 1
    34   11   31 1
    35   12   32 1
    36   13   33 1
    37   14   34 1
    38   15   35 1
    39   16   36 1
    40   18   37 1
    41   22   38 1
    42   22   39 1
    43   26   40 1
    44   27   41 1
    45   27   42 1
    46   27   43 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3603
  Crash		| -0.6398
  Polar		| 4.7303
  FragIndex	| 1
  FragRMSD	| 0.144

@<TRIPOS>MOLECULE
BindingDB_7769
 42 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.7846   15.0247   15.6664  C     
2    C        27.5100   13.4520   13.8034  C     
3    C        26.7969   13.4227   12.6323  C     
4    C        27.2373   14.6818   14.4146  C     
5    N        26.4224   15.3638   13.5973  N     
6    C        26.1774   14.6302   12.5345  C     
7    O        25.4308   15.0087   11.6409  O     
8    N        26.1536   12.2912   10.7174  N     
9    C        26.0996   11.1398   10.0090  C     
10   C        25.7154    8.6859    8.5825  C     
11   C        26.7993    8.8374    9.4860  C     
12   C        26.9987   10.0520   10.1784  C     
13   C        25.0306   10.9859    9.0985  C     
14   C        24.8465    9.7834    8.3956  C     
15   C        28.6267   14.0995   16.3160  C     
16   C        28.9124   12.8692   15.6865  C     
17   C        29.8284   10.9037   15.3257  C     
18   C        28.3535   12.5268   14.4474  C     
19   S        28.8697   10.9685   13.9046  S     
20   N        29.7533   11.9287   16.1427  N     
21   C        25.4839    7.4082    7.8720  C     
22   O        26.0221    6.4287    5.2992  O     
23   S        26.7067    7.0631    6.5879  S     
24   O        27.3608    8.4328    6.1020  O     
25   N        27.9775    6.0632    7.0744  N     
26   C        28.0302    4.6704    6.7513  C     
27   N        26.7946   12.4420   11.8019  N     
28   H        27.5858   15.9322   16.0839  H     
29   H        26.0783   16.2612   13.7663  H     
30   H        25.6610   13.0452   10.3801  H     
31   H        27.4662    8.0796    9.6331  H     
32   H        27.7995   10.1446   10.8136  H     
33   H        24.3688   11.7538    8.9397  H     
34   H        24.0508    9.7036    7.7607  H     
35   H        29.0443   14.3292   17.2170  H     
36   H        30.4211   10.1289   15.5159  H     
37   H        25.4837    6.5770    8.5822  H     
38   H        24.5138    7.4060    7.3819  H     
39   H        28.8181    6.4866    7.3631  H     
40   H        27.1806    4.1605    7.1921  H     
41   H        28.9518    4.2595    7.1576  H     
42   H        28.0254    4.5410    5.6585  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   15 1
     3    2    3 1
     4    2    4 1
     5    2   18 2
     6    3    6 1
     7    3   27 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   27 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   21 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   18 1
    22   16   20 1
    23   17   19 1
    24   17   20 2
    25   18   19 1
    26   21   23 1
    27   22   23 2
    28   23   24 2
    29   23   25 1
    30   25   26 1
    31    1   28 1
    32    5   29 1
    33    8   30 1
    34   11   31 1
    35   12   32 1
    36   13   33 1
    37   14   34 1
    38   15   35 1
    39   17   36 1
    40   21   37 1
    41   21   38 1
    42   25   39 1
    43   26   40 1
    44   26   41 1
    45   26   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.1035
  Crash		| -0.4546
  Polar		| 5.1077
  FragIndex	| 1
  FragRMSD	| 0.221

@<TRIPOS>MOLECULE
BindingDB_7770
 47 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1087   15.5177   15.4181  C     
2    C        27.9417   13.6966   13.7658  C     
3    C        27.1080   13.4322   12.6972  C     
4    C        27.4966   14.9032   14.3102  C     
5    N        26.4662   15.3302   13.5782  N     
6    C        26.2377   14.4687   12.6151  C     
7    O        25.3754   14.6765   11.7765  O     
8    N        26.3762   12.1258   10.8482  N     
9    C        26.2537   11.0011   10.0878  C     
10   C        25.6819    8.7028    8.4780  C     
11   C        26.6290    8.6353    9.5244  C     
12   C        26.9126    9.7573   10.3166  C     
13   C        25.3524   11.0766    9.0012  C     
14   C        25.0704    9.9485    8.2153  C     
15   C        29.2288   14.8932   15.9985  C     
16   C        29.7087   13.6893   15.4425  C     
17   C        31.0452   11.9754   15.1081  C     
18   C        29.0876   13.0900   14.3347  C     
19   S        29.9465   11.6720   13.8350  S     
20   N        30.8066   13.0323   15.8464  N     
21   C        25.3533    7.5038    7.6692  C     
22   O        26.0344    6.3717    5.2459  O     
23   S        26.6672    7.1256    6.4914  S     
24   O        27.2607    8.4642    5.8758  O     
25   N        27.9716    6.2464    7.0843  N     
26   C        27.1583   12.3333   11.9166  C     
27   C        28.2372    4.8919    6.7737  C     
28   C        29.7415    4.5811    6.8649  C     
29   O        30.4975    5.4394    6.0002  O     
30   H        27.7733   16.4101   15.7776  H     
31   H        25.9909   16.1741   13.7023  H     
32   H        25.8088   12.8706   10.5796  H     
33   H        27.1079    7.7563    9.7296  H     
34   H        27.5899    9.6569   11.0753  H     
35   H        24.8895   11.9659    8.7816  H     
36   H        24.4068   10.0464    7.4439  H     
37   H        29.7104   15.3236   16.7955  H     
38   H        31.8262   11.3899   15.2735  H     
39   H        25.1848    6.6497    8.3258  H     
40   H        24.4322    7.6586    7.1031  H     
41   H        28.6287    6.7225    7.6114  H     
42   H        27.8095   11.6296   12.1439  H     
43   H        27.6834    4.2131    7.4342  H     
44   H        27.9228    4.6852    5.7357  H     
45   H        30.0944    4.7199    7.9027  H     
46   H        29.9387    3.5410    6.5806  H     
47   H        30.3970    6.3462    6.3726  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   15 1
     3    2    3 1
     4    2    4 1
     5    2   18 2
     6    3    6 1
     7    3   26 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   26 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   21 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   18 1
    22   16   20 1
    23   17   19 1
    24   17   20 2
    25   18   19 1
    26   21   23 1
    27   22   23 2
    28   23   24 2
    29   23   25 1
    30   25   27 1
    31   27   28 1
    32   28   29 1
    33    1   30 1
    34    5   31 1
    35    8   32 1
    36   11   33 1
    37   12   34 1
    38   13   35 1
    39   14   36 1
    40   15   37 1
    41   17   38 1
    42   21   39 1
    43   21   40 1
    44   25   41 1
    45   26   42 1
    46   27   43 1
    47   27   44 1
    48   28   45 1
    49   28   46 1
    50   29   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.5427
  Crash		| -1.1482
  Polar		| 6.3277
  FragIndex	| 1
  FragRMSD	| 0.170

@<TRIPOS>MOLECULE
BindingDB_7771
 41 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        27.9239   15.0770   15.6676  C     
2    C        27.7540   13.3810   13.8904  C     
3    C        27.0618   13.2880   12.6914  C     
4    C        27.4072   14.6229   14.4402  C     
5    N        26.5456   15.2167   13.6150  N     
6    C        26.3194   14.4238   12.5936  C     
7    O        25.5937   14.7704   11.6753  O     
8    N        26.3231   12.1016   10.7787  N     
9    C        26.1422   10.9977   10.0028  C     
10   C        25.4851    8.7317    8.3943  C     
11   C        24.8028    9.9655    8.2371  C     
12   C        25.1244   11.0766    9.0324  C     
13   C        26.8502    9.7704   10.1358  C     
14   C        26.5161    8.6540    9.3564  C     
15   C        28.8014   14.2433   16.3790  C     
16   C        29.1283   12.9725   15.8526  C     
17   C        30.0421   10.9822   15.7460  C     
18   C        28.6380   12.5401   14.6104  C     
19   S        29.2275   10.9430   14.2463  S     
20   N        29.9145   12.0791   16.4556  N     
21   C        25.1695    7.5707    7.5272  C     
22   O        26.0479    6.3994    5.1794  O     
23   S        26.5903    7.1425    6.4848  S     
24   O        27.3790    8.4361    6.0089  O     
25   C        27.1044   12.2425   11.8462  C     
26   C        27.7301    6.0436    7.3550  C     
27   H        27.6534   15.9949   16.0371  H     
28   H        26.1507   16.0968   13.7533  H     
29   H        25.7484   12.8501   10.5638  H     
30   H        24.0750   10.0642    7.5221  H     
31   H        24.5922   11.9453    8.9060  H     
32   H        27.6197    9.6707   10.7959  H     
33   H        27.0308    7.7791    9.4963  H     
34   H        29.1682   14.5385   17.2855  H     
35   H        30.5946   10.2287   16.0646  H     
36   H        24.8881    6.6997    8.1334  H     
37   H        24.3174    7.7945    6.8700  H     
38   H        27.7364   11.5212   12.0520  H     
39   H        27.9789    6.4452    8.3402  H     
40   H        28.6513    5.9515    6.7759  H     
41   H        27.2769    5.0575    7.4793  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   15 1
     3    2    3 1
     4    2    4 1
     5    2   18 2
     6    3    6 1
     7    3   25 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   25 1
    13    9   12 2
    14    9   13 1
    15   10   11 2
    16   10   14 1
    17   10   21 1
    18   11   12 1
    19   13   14 2
    20   15   16 2
    21   16   18 1
    22   16   20 1
    23   17   19 1
    24   17   20 2
    25   18   19 1
    26   21   23 1
    27   22   23 2
    28   23   24 2
    29   23   26 1
    30    1   27 1
    31    5   28 1
    32    8   29 1
    33   11   30 1
    34   12   31 1
    35   13   32 1
    36   14   33 1
    37   15   34 1
    38   17   35 1
    39   21   36 1
    40   21   37 1
    41   25   38 1
    42   26   39 1
    43   26   40 1
    44   26   41 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6484
  Crash		| -0.7534
  Polar		| 3.3196
  FragIndex	| 1
  FragRMSD	| 0.230

@<TRIPOS>MOLECULE
BindingDB_7772
 39 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        28.1360   15.1732   15.6302  C     
2    C        27.6105   13.4472   13.9538  C     
3    C        26.7648   13.3760   12.8588  C     
4    C        27.4453   14.7321   14.4866  C     
5    N        26.5580   15.3842   13.7331  N     
6    C        26.1545   14.5873   12.7716  C     
7    O        25.3933   14.9771   11.8981  O     
8    N        25.6248   12.2559   11.1151  N     
9    C        25.4458   11.3323   10.1336  C     
10   C        24.0262   10.6108    8.2591  C     
11   C        24.2936   11.4860    9.3280  C     
12   C        26.3291   10.2610    9.8474  C     
13   C        29.0192   14.2828   16.2728  C     
14   C        29.1903   12.9853   15.7497  C     
15   C        29.9484   10.9302   15.5624  C     
16   C        28.5037   12.5585   14.6039  C     
17   S        28.9101   10.9198   14.2067  S     
18   N        29.9895   12.0407   16.2593  N     
19   C        26.5811   12.3159   12.0484  C     
20   C        26.0756    9.3975    8.7633  C     
21   C        24.7665    8.6370    6.8451  C     
22   C        24.9336    9.5772    7.9617  C     
23   C        26.9567    8.2831    8.3989  C     
24   S        26.3423    7.7726    6.7892  S     
25   O        26.1991    6.1934    6.6682  O     
26   O        27.2767    8.4545    5.6978  O     
27   H        27.9953   16.1188   15.9897  H     
28   H        26.2711   16.3060   13.8573  H     
29   H        24.9530   12.9541   11.1483  H     
30   H        23.1847   10.7419    7.6930  H     
31   H        23.6361   12.2469    9.5106  H     
32   H        27.1751   10.1155   10.3997  H     
33   H        29.5271   14.5765   17.1103  H     
34   H        30.4854   10.1367   15.8138  H     
35   H        27.1515   11.5225   12.1833  H     
36   H        23.9502    7.9420    7.0490  H     
37   H        24.5950    9.1574    5.9014  H     
38   H        27.9914    8.6148    8.3173  H     
39   H        26.8714    7.4730    9.1253  H     
@<TRIPOS>BOND
     1    1    4 2
     2    1   13 1
     3    2    3 1
     4    2    4 1
     5    2   16 2
     6    3    6 1
     7    3   19 2
     8    4    5 1
     9    5    6 1
    10    6    7 2
    11    8    9 1
    12    8   19 1
    13    9   11 2
    14    9   12 1
    15   10   11 1
    16   10   22 2
    17   12   20 2
    18   13   14 2
    19   14   16 1
    20   14   18 1
    21   15   17 1
    22   15   18 2
    23   16   17 1
    24   20   22 1
    25   20   23 1
    26   21   22 1
    27   21   24 1
    28   23   24 1
    29   24   25 2
    30   24   26 2
    31    1   27 1
    32    5   28 1
    33    8   29 1
    34   10   30 1
    35   11   31 1
    36   12   32 1
    37   13   33 1
    38   15   34 1
    39   19   35 1
    40   21   36 1
    41   21   37 1
    42   23   38 1
    43   23   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.8947
  Crash		| -0.8927
  Polar		| 2.8840
  FragIndex	| 1
  FragRMSD	| 0.296