@<TRIPOS>MOLECULE
BindingDB_13473
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7230   17.2033   80.7139  C     
2    C        15.7132   17.2597   82.1264  C     
3    C        16.8911   17.0629   82.8684  C     
4    C        18.1306   16.8177   82.2280  C     
5    C        18.1304   16.7224   80.8141  C     
6    C        16.9467   16.9148   80.0693  C     
7    C        19.3538   16.7143   83.0884  C     
8    C        21.7729   16.4958   83.0556  C     
9    C        20.6995   17.3703   82.6500  C     
10   N        21.4395   15.2994   83.4696  N     
11   S        19.7956   15.0005   83.4439  S     
12   O        19.4710   14.4946   84.9183  O     
13   O        19.6682   13.9761   82.2347  O     
14   O        22.9522   16.8106   82.9636  O     
15   C        14.4578   17.4146   79.9564  C     
16   C        13.6889   18.7217   80.3330  C     
17   C        14.3225   19.9429   79.7770  C     
18   C        15.0024   21.4307   78.3416  C     
19   C        15.2115   21.9148   79.6308  C     
20   C        15.8732   23.4839   77.4016  C     
21   C        15.3199   22.1995   77.2087  C     
22   C        15.7711   23.1889   79.8350  C     
23   C        16.1023   23.9732   78.7078  C     
24   N        14.7809   20.9884   80.5040  N     
25   N        14.4675   20.2144   78.4663  N     
26   N        12.3463   18.6106   79.8439  N     
27   C        11.2546   19.1625   80.4001  C     
28   N        11.1991   19.9547   81.4917  N     
29   S         9.6587   18.9315   79.7934  S     
30   C         9.9522   20.3623   81.8370  C     
31   C         8.9231   19.8939   81.0073  C     
32   C         7.5788   20.2211   81.2345  C     
33   C         7.2699   21.0462   82.3362  C     
34   C         8.2970   21.5306   83.1767  C     
35   C         9.6430   21.1907   82.9301  C     
36   H        14.8387   17.4516   82.6248  H     
37   H        16.8368   17.1181   83.8919  H     
38   H        18.9959   16.5199   80.3092  H     
39   H        16.9884   16.8597   79.0481  H     
40   H        19.1084   17.1680   84.0551  H     
41   H        20.7643   17.5168   81.5704  H     
42   H        20.8235   18.3373   83.1428  H     
43   H        22.0939   14.6365   83.7468  H     
44   H        14.6321   17.3924   78.8754  H     
45   H        13.8226   16.5495   80.1709  H     
46   H        13.6537   18.8179   81.4227  H     
47   H        16.0967   24.0686   76.5915  H     
48   H        15.1389   21.8447   76.2682  H     
49   H        15.9300   23.5437   80.7797  H     
50   H        16.4983   24.9085   78.8360  H     
51   H        14.2029   19.6347   77.7338  H     
52   H        12.2074   18.0585   79.0664  H     
53   H         6.8445   19.8704   80.6172  H     
54   H         6.2980   21.2946   82.5261  H     
55   H         8.0632   22.1319   83.9698  H     
56   H        10.3853   21.5426   83.5395  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   15 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   11 1
    11    8    9 1
    12    8   10 1
    13    8   14 2
    14   10   11 1
    15   11   12 2
    16   11   13 2
    17   16   15 1
    18   16   17 1
    19   16   26 1
    20   17   24 2
    21   17   25 1
    22   18   19 2
    23   18   21 1
    24   18   25 1
    25   19   22 1
    26   19   24 1
    27   20   21 2
    28   20   23 1
    29   22   23 2
    30   26   27 1
    31   27   28 2
    32   27   29 1
    33   28   30 1
    34   29   31 1
    35   30   31 2
    36   30   35 1
    37   31   32 1
    38   32   33 2
    39   33   34 1
    40   34   35 2
    41    2   36 1
    42    3   37 1
    43    5   38 1
    44    6   39 1
    45    7   40 1
    46    9   41 1
    47    9   42 1
    48   10   43 1
    49   15   44 1
    50   15   45 1
    51   16   46 1
    52   20   47 1
    53   21   48 1
    54   22   49 1
    55   23   50 1
    56   25   51 1
    57   26   52 1
    58   32   53 1
    59   33   54 1
    60   34   55 1
    61   35   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.9971
  Crash		| -1.4599
  Polar		| 6.9613
  FragIndex	| 1
  FragRMSD	| 0.124

@<TRIPOS>MOLECULE
BindingDB_13480
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7324   17.2519   80.7959  C     
2    C        15.7241   17.3582   82.2026  C     
3    C        16.8993   17.1625   82.9407  C     
4    C        18.1254   16.8248   82.3108  C     
5    C        18.1115   16.6577   80.9068  C     
6    C        16.9431   16.8885   80.1580  C     
7    C        19.3641   16.6714   83.1340  C     
8    C        21.7759   16.5137   83.0385  C     
9    C        20.6708   17.3472   82.6187  C     
10   N        21.4707   15.3355   83.5245  N     
11   O        22.9463   16.8464   82.9062  O     
12   C        14.4788   17.4685   80.0245  C     
13   C        13.6890   18.7670   80.3707  C     
14   C        14.3014   19.9740   79.7764  C     
15   C        15.0123   21.4437   78.3287  C     
16   C        15.2108   21.9406   79.6210  C     
17   C        15.9467   23.4635   77.3776  C     
18   C        15.3801   22.1848   77.1919  C     
19   C        15.7778   23.2149   79.8180  C     
20   C        16.1505   23.9761   78.6872  C     
21   N        14.7738   21.0236   80.4953  N     
22   N        14.4630   20.2362   78.4596  N     
23   N        12.3538   18.6244   79.8674  N     
24   C        11.2374   19.1677   80.3965  C     
25   N        11.1183   19.9589   81.4905  N     
26   S         9.6712   18.8799   79.7462  S     
27   C         9.8452   20.3305   81.7875  C     
28   C         8.8579   19.8291   80.9253  C     
29   C         7.4939   20.1140   81.0955  C     
30   C         7.1174   20.9313   82.1866  C     
31   C         8.0945   21.4480   83.0704  C     
32   C         9.4614   21.1507   82.8712  C     
33   O        19.3986   14.4746   84.8990  O     
34   S        19.8386   14.9611   83.4497  S     
35   O        19.6591   13.9630   82.2236  O     
36   F         7.7312   22.1953   84.0815  F     
37   H        14.8512   17.5679   82.6971  H     
38   H        16.8502   17.2584   83.9585  H     
39   H        18.9573   16.3680   80.4118  H     
40   H        16.9704   16.7824   79.1387  H     
41   H        19.1858   17.0985   84.1256  H     
42   H        20.7032   17.4348   81.5308  H     
43   H        20.7803   18.3501   83.0450  H     
44   H        22.1373   14.7085   83.8379  H     
45   H        14.6729   17.4492   78.9484  H     
46   H        13.8327   16.6138   80.2309  H     
47   H        13.6729   18.9020   81.4615  H     
48   H        16.2080   24.0273   76.5654  H     
49   H        15.2361   21.8008   76.2489  H     
50   H        15.9306   23.5724   80.7663  H     
51   H        16.5579   24.9058   78.8100  H     
52   H        14.2059   19.6548   77.7237  H     
53   H        12.2329   18.1051   79.0595  H     
54   H         6.7872   19.7296   80.4591  H     
55   H         6.1271   21.1448   82.3385  H     
56   H        10.1750   21.5160   83.5096  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   12 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   34 1
    11    8    9 1
    12    8   10 1
    13    8   11 2
    14   10   34 1
    15   13   12 1
    16   13   14 1
    17   13   23 1
    18   14   21 2
    19   14   22 1
    20   15   16 2
    21   15   18 1
    22   15   22 1
    23   16   19 1
    24   16   21 1
    25   17   18 2
    26   17   20 1
    27   19   20 2
    28   23   24 1
    29   24   25 2
    30   24   26 1
    31   25   27 1
    32   26   28 1
    33   27   28 2
    34   27   32 1
    35   28   29 1
    36   29   30 2
    37   30   31 1
    38   31   32 2
    39   31   36 1
    40   33   34 2
    41   34   35 2
    42    2   37 1
    43    3   38 1
    44    5   39 1
    45    6   40 1
    46    7   41 1
    47    9   42 1
    48    9   43 1
    49   10   44 1
    50   12   45 1
    51   12   46 1
    52   13   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   20   51 1
    57   22   52 1
    58   23   53 1
    59   29   54 1
    60   30   55 1
    61   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.8702
  Crash		| -1.4232
  Polar		| 6.9478
  FragIndex	| 1
  FragRMSD	| 0.132

@<TRIPOS>MOLECULE
BindingDB_13481
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7367   17.1408   80.7068  C     
2    C        16.9510   16.8367   80.0536  C     
3    C        18.1504   16.6864   80.7815  C     
4    C        18.1790   16.8397   82.1898  C     
5    C        16.9495   17.1034   82.8366  C     
6    C        15.7564   17.2565   82.1105  C     
7    C        19.4097   16.7072   83.0331  C     
8    C        21.8086   16.4711   83.1197  C     
9    C        20.7695   17.3269   82.5919  C     
10   N        21.4385   15.3050   83.5790  N     
11   O        22.9914   16.7669   83.0810  O     
12   C        14.4517   17.3157   79.9598  C     
13   C        13.6922   18.6332   80.3091  C     
14   C        14.3602   19.8359   79.7640  C     
15   C        15.1620   21.2841   78.3630  C     
16   C        15.3312   21.7603   79.6606  C     
17   C        16.2168   23.2723   77.4756  C     
18   C        15.5953   22.0251   77.2516  C     
19   C        15.9380   23.0053   79.8982  C     
20   C        16.3840   23.7602   78.7932  C     
21   N        14.8301   20.8557   80.5116  N     
22   N        14.5540   20.0964   78.4577  N     
23   N        12.3575   18.5772   79.7950  N     
24   C        11.2731   19.1438   80.3622  C     
25   N        11.2361   19.8970   81.4844  N     
26   S         9.6713   18.9763   79.7553  S     
27   C         9.9993   20.3237   81.8462  C     
28   C         8.9571   19.9117   81.0019  C     
29   C         7.6206   20.2632   81.2514  C     
30   C         7.3347   21.0536   82.3833  C     
31   C         8.3755   21.4833   83.2398  C     
32   C         9.7130   21.1168   82.9704  C     
33   O        19.2681   14.5043   84.8141  O     
34   S        19.8063   14.9852   83.3971  S     
35   O        19.6750   13.9902   82.1628  O     
36   Cl        8.0222   22.4364   84.5917  Cl    
37   H        16.9749   16.7200   79.0353  H     
38   H        19.0012   16.4556   80.2663  H     
39   H        16.9074   17.1885   83.8580  H     
40   H        14.8942   17.4529   82.6254  H     
41   H        19.1905   17.1577   84.0002  H     
42   H        20.8885   17.3862   81.5069  H     
43   H        20.8703   18.3361   83.0025  H     
44   H        22.0604   14.6553   83.9347  H     
45   H        14.6211   17.2749   78.8801  H     
46   H        13.8155   16.4627   80.2023  H     
47   H        13.6429   18.7206   81.3991  H     
48   H        16.5466   23.8268   76.6823  H     
49   H        15.4646   21.6688   76.3033  H     
50   H        16.0543   23.3540   80.8503  H     
51   H        16.8331   24.6683   78.9451  H     
52   H        14.2948   19.5273   77.7163  H     
53   H        12.2169   18.0734   78.9838  H     
54   H         6.8753   19.9526   80.6269  H     
55   H         6.3659   21.3142   82.5810  H     
56   H        10.4705   21.4191   83.5874  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   12 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   34 1
    11    8    9 1
    12    8   10 1
    13    8   11 2
    14   10   34 1
    15   13   12 1
    16   13   14 1
    17   13   23 1
    18   14   21 2
    19   14   22 1
    20   15   16 2
    21   15   18 1
    22   15   22 1
    23   16   19 1
    24   16   21 1
    25   17   18 2
    26   17   20 1
    27   19   20 2
    28   23   24 1
    29   24   25 2
    30   24   26 1
    31   25   27 1
    32   26   28 1
    33   27   28 2
    34   27   32 1
    35   28   29 1
    36   29   30 2
    37   30   31 1
    38   31   32 2
    39   31   36 1
    40   33   34 2
    41   34   35 2
    42    2   37 1
    43    3   38 1
    44    5   39 1
    45    6   40 1
    46    7   41 1
    47    9   42 1
    48    9   43 1
    49   10   44 1
    50   12   45 1
    51   12   46 1
    52   13   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   20   51 1
    57   22   52 1
    58   23   53 1
    59   29   54 1
    60   30   55 1
    61   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.8113
  Crash		| -1.4032
  Polar		| 6.6042
  FragIndex	| 1
  FragRMSD	| 0.163

@<TRIPOS>MOLECULE
BindingDB_13485
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7371   17.1122   80.7296  C     
2    C        15.7317   17.2228   82.1340  C     
3    C        16.9133   17.0634   82.8672  C     
4    C        18.1374   16.7594   82.2368  C     
5    C        18.1226   16.5599   80.8334  C     
6    C        16.9431   16.7560   80.0803  C     
7    C        19.3820   16.6375   83.0615  C     
8    C        21.8007   16.4958   83.0165  C     
9    C        20.6891   17.3220   82.5711  C     
10   N        21.4921   15.3284   83.5199  N     
11   O        22.9670   16.8583   82.9620  O     
12   C        14.4603   17.3442   79.9898  C     
13   C        13.7209   18.6644   80.3635  C     
14   C        14.3693   19.8513   79.7776  C     
15   C        15.0231   21.3318   78.3243  C     
16   C        15.2643   21.8151   79.6207  C     
17   C        15.8703   23.4071   77.3923  C     
18   C        15.3380   22.1141   77.1971  C     
19   C        15.8268   23.0888   79.8267  C     
20   C        16.1267   23.8852   78.7060  C     
21   N        14.8433   20.8985   80.4974  N     
22   N        14.5133   20.1139   78.4548  N     
23   N        12.3816   18.6134   79.8562  N     
24   C        11.2759   19.1524   80.4075  C     
25   N        11.1648   19.9340   81.5082  N     
26   S         9.7017   18.9274   79.7504  S     
27   C         9.9053   20.3413   81.8081  C     
28   C         8.9076   19.8691   80.9357  C     
29   C         7.5442   20.1710   81.1172  C     
30   C         7.1842   20.9907   82.2088  C     
31   C         8.1702   21.4770   83.0957  C     
32   C         9.5326   21.1581   82.8929  C     
33   O        19.3569   14.4908   84.8620  O     
34   S        19.8625   14.9406   83.4195  S     
35   O        19.6538   13.9411   82.1934  O     
36   Br        5.3960   21.4214   82.4913  Br    
37   H        14.8633   17.4250   82.6306  H     
38   H        16.8705   17.1744   83.8874  H     
39   H        18.9686   16.2612   80.3406  H     
40   H        16.9694   16.6509   79.0659  H     
41   H        19.1799   17.0887   84.0453  H     
42   H        20.7425   17.4220   81.4782  H     
43   H        20.7801   18.3192   83.0069  H     
44   H        22.1636   14.7070   83.8582  H     
45   H        14.6108   17.3107   78.9078  H     
46   H        13.7989   16.5117   80.2106  H     
47   H        13.7136   18.7538   81.4718  H     
48   H        16.0912   24.0022   76.5838  H     
49   H        15.1747   21.7562   76.2547  H     
50   H        16.0113   23.4173   80.7805  H     
51   H        16.5172   24.8162   78.8368  H     
52   H        14.2584   19.5270   77.7253  H     
53   H        12.2357   18.1006   79.0403  H     
54   H         6.8369   19.8035   80.4774  H     
55   H         7.9029   22.0657   83.8894  H     
56   H        10.2425   21.5072   83.5362  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   12 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   34 1
    11    8    9 1
    12    8   10 1
    13    8   11 2
    14   10   34 1
    15   13   12 1
    16   13   14 1
    17   13   23 1
    18   14   21 2
    19   14   22 1
    20   15   16 2
    21   15   18 1
    22   15   22 1
    23   16   19 1
    24   16   21 1
    25   17   18 2
    26   17   20 1
    27   19   20 2
    28   23   24 1
    29   24   25 2
    30   24   26 1
    31   25   27 1
    32   26   28 1
    33   27   28 2
    34   27   32 1
    35   28   29 1
    36   29   30 2
    37   30   31 1
    38   30   36 1
    39   31   32 2
    40   33   34 2
    41   34   35 2
    42    2   37 1
    43    3   38 1
    44    5   39 1
    45    6   40 1
    46    7   41 1
    47    9   42 1
    48    9   43 1
    49   10   44 1
    50   12   45 1
    51   12   46 1
    52   13   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   20   51 1
    57   22   52 1
    58   23   53 1
    59   29   54 1
    60   31   55 1
    61   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.0428
  Crash		| -1.4657
  Polar		| 6.8107
  FragIndex	| 1
  FragRMSD	| 0.123

@<TRIPOS>MOLECULE
BindingDB_13486
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.6775   17.0383   80.6507  C     
2    C        16.8827   16.6974   80.0008  C     
3    C        18.0830   16.5595   80.7278  C     
4    C        18.1188   16.7331   82.1331  C     
5    C        16.8907   17.0102   82.7799  C     
6    C        15.6986   17.1722   82.0544  C     
7    C        19.3544   16.6828   82.9834  C     
8    C        21.7689   16.5330   83.0860  C     
9    C        20.6991   17.3424   82.5423  C     
10   N        21.4401   15.3500   83.5476  N     
11   O        22.9403   16.8647   83.0457  O     
12   C        14.4048   17.2816   79.9067  C     
13   C        13.6722   18.6043   80.3176  C     
14   C        14.3210   19.8316   79.7902  C     
15   C        15.0980   21.3378   78.4167  C     
16   C        15.3182   21.7555   79.7310  C     
17   C        16.1855   23.3352   77.5815  C     
18   C        15.5098   22.1220   77.3196  C     
19   C        15.9870   22.9642   79.9990  C     
20   C        16.4299   23.7521   78.9122  C     
21   N        14.8163   20.8254   80.5617  N     
22   N        14.4751   20.1566   78.4852  N     
23   N        12.3138   18.5227   79.8586  N     
24   C        11.2512   19.1235   80.4328  C     
25   N        11.2526   19.9062   81.5335  N     
26   S         9.6401   19.0082   79.8373  S     
27   C        10.0384   20.3880   81.8953  C     
28   C         8.9725   19.9982   81.0697  C     
29   C         7.6532   20.4095   81.3153  C     
30   C         7.4069   21.2440   82.4266  C     
31   C         8.4720   21.6458   83.2666  C     
32   C         9.7899   21.2164   83.0043  C     
33   O        19.3348   14.5131   84.8321  O     
34   S        19.8170   14.9838   83.3880  S     
35   O        19.7139   13.9509   82.1801  O     
36   Cl        5.8309   21.7660   82.7540  Cl    
37   H        16.9001   16.5695   78.9831  H     
38   H        18.9339   16.3374   80.2062  H     
39   H        16.8538   17.1136   83.7979  H     
40   H        14.8434   17.4083   82.5597  H     
41   H        19.0982   17.1612   83.9328  H     
42   H        20.8301   17.3865   81.4580  H     
43   H        20.7689   18.3580   82.9475  H     
44   H        22.0824   14.7244   83.9101  H     
45   H        14.5750   17.2886   78.8289  H     
46   H        13.7513   16.4199   80.0974  H     
47   H        13.6783   18.6796   81.4086  H     
48   H        16.4980   23.9203   76.7989  H     
49   H        15.3169   21.8222   76.3639  H     
50   H        16.1562   23.2597   80.9609  H     
51   H        16.9239   24.6309   79.0867  H     
52   H        14.1844   19.6320   77.7191  H     
53   H        12.1447   18.0060   79.0562  H     
54   H         6.8977   20.1111   80.6967  H     
55   H         8.2949   22.2543   84.0681  H     
56   H        10.5579   21.5076   83.6129  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   12 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   34 1
    11    8    9 1
    12    8   10 1
    13    8   11 2
    14   10   34 1
    15   13   12 1
    16   13   14 1
    17   13   23 1
    18   14   21 2
    19   14   22 1
    20   15   16 2
    21   15   18 1
    22   15   22 1
    23   16   19 1
    24   16   21 1
    25   17   18 2
    26   17   20 1
    27   19   20 2
    28   23   24 1
    29   24   25 2
    30   24   26 1
    31   25   27 1
    32   26   28 1
    33   27   28 2
    34   27   32 1
    35   28   29 1
    36   29   30 2
    37   30   31 1
    38   30   36 1
    39   31   32 2
    40   33   34 2
    41   34   35 2
    42    2   37 1
    43    3   38 1
    44    5   39 1
    45    6   40 1
    46    7   41 1
    47    9   42 1
    48    9   43 1
    49   10   44 1
    50   12   45 1
    51   12   46 1
    52   13   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   20   51 1
    57   22   52 1
    58   23   53 1
    59   29   54 1
    60   31   55 1
    61   32   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.9518
  Crash		| -1.4934
  Polar		| 6.7202
  FragIndex	| 1
  FragRMSD	| 0.225

@<TRIPOS>MOLECULE
BindingDB_13487
 59 64 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7585   17.1206   80.6469  C     
2    C        16.9941   16.8130   80.0308  C     
3    C        18.1646   16.6178   80.7986  C     
4    C        18.1454   16.7705   82.2051  C     
5    C        16.9029   17.0460   82.8185  C     
6    C        15.7336   17.1998   82.0564  C     
7    C        19.3681   16.6546   83.0601  C     
8    C        21.7819   16.4864   83.0554  C     
9    C        20.6944   17.3210   82.5873  C     
10   N        21.4646   15.3020   83.5156  N     
11   O        22.9564   16.8341   82.9925  O     
12   C        14.5087   17.3845   79.8679  C     
13   C        13.8077   18.7186   80.2868  C     
14   C        14.4669   19.8970   79.6775  C     
15   C        15.1790   21.3435   78.2225  C     
16   C        15.3825   21.8432   79.5072  C     
17   C        16.0306   23.3972   77.2724  C     
18   C        15.4942   22.1038   77.0859  C     
19   C        15.9487   23.1138   79.7056  C     
20   C        16.2620   23.8965   78.5751  C     
21   N        14.9325   20.9448   80.3901  N     
22   N        14.6428   20.1237   78.3609  N     
23   N        12.4200   18.7077   79.9317  N     
24   C        11.4103   19.3305   80.5839  C     
25   N        10.1265   19.2266   80.1837  N     
26   S        11.4478   20.3491   81.9746  S     
27   C         9.2209   19.9054   80.9338  C     
28   C         9.7511   20.6264   82.0146  C     
29   C         8.9281   21.3797   82.8739  C     
30   C         7.5285   21.4038   82.6456  C     
31   C         6.9978   20.6709   81.5542  C     
32   C         7.8356   19.9254   80.6987  C     
33   O        19.3622   14.4672   84.8450  O     
34   S        19.8306   14.9446   83.3986  S     
35   O        19.6760   13.9550   82.1613  O     
36   C         6.6500   22.1839   83.5468  C     
37   H        17.0523   16.7387   79.0126  H     
38   H        19.0399   16.3881   80.3217  H     
39   H        16.8358   17.1459   83.8362  H     
40   H        14.8582   17.3959   82.5454  H     
41   H        19.1515   17.0855   84.0455  H     
42   H        20.7471   17.4074   81.4957  H     
43   H        20.7946   18.3165   83.0341  H     
44   H        22.1261   14.6702   83.8423  H     
45   H        14.7118   17.3994   78.7941  H     
46   H        13.8281   16.5450   80.0452  H     
47   H        13.8802   18.8240   81.3715  H     
48   H        16.2462   23.9799   76.4609  H     
49   H        15.3174   21.7407   76.1473  H     
50   H        16.1112   23.4685   80.6482  H     
51   H        16.6507   24.8371   78.6999  H     
52   H        14.3911   19.5186   77.6432  H     
53   H        12.1748   18.1991   79.1406  H     
54   H         9.3421   21.8938   83.6521  H     
55   H         5.9898   20.6688   81.3698  H     
56   H         7.4426   19.4015   79.9150  H     
57   H         6.7510   21.8142   84.5688  H     
58   H         5.5970   22.1107   83.2602  H     
59   H         6.9378   23.2359   83.5176  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1   12 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4    7 1
     8    5    6 1
     9    7    9 1
    10    7   34 1
    11    8    9 1
    12    8   10 1
    13    8   11 2
    14   10   34 1
    15   13   12 1
    16   13   14 1
    17   13   23 1
    18   14   21 2
    19   14   22 1
    20   15   16 2
    21   15   18 1
    22   15   22 1
    23   16   19 1
    24   16   21 1
    25   17   18 2
    26   17   20 1
    27   19   20 2
    28   23   24 1
    29   24   25 2
    30   24   26 1
    31   25   27 1
    32   26   28 1
    33   27   28 2
    34   27   32 1
    35   28   29 1
    36   29   30 2
    37   30   31 1
    38   30   36 1
    39   31   32 2
    40   33   34 2
    41   34   35 2
    42    2   37 1
    43    3   38 1
    44    5   39 1
    45    6   40 1
    46    7   41 1
    47    9   42 1
    48    9   43 1
    49   10   44 1
    50   12   45 1
    51   12   46 1
    52   13   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   20   51 1
    57   22   52 1
    58   23   53 1
    59   29   54 1
    60   31   55 1
    61   32   56 1
    62   36   57 1
    63   36   58 1
    64   36   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 11.0067
  Crash		| -1.3513
  Polar		| 6.7526
  FragIndex	| 1
  FragRMSD	| 1.055

@<TRIPOS>MOLECULE
BindingDB_14270
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.3618   23.8140   78.8110  C     
2    C        16.1885   23.3216   77.4952  C     
3    C        15.5331   22.0877   77.2789  C     
4    C        15.8777   23.0899   79.9211  C     
5    C        15.2440   21.8576   79.6902  C     
6    C        15.0801   21.3597   78.3955  C     
7    C        14.2761   19.9266   79.8179  C     
8    N        14.4803   20.1749   78.5000  N     
9    N        14.7275   20.9650   80.5489  N     
10   C        13.6673   18.7354   80.4161  C     
11   C        14.4359   17.4287   80.0591  C     
12   C        15.8184   17.2486   80.6110  C     
13   C        16.0962   17.1956   81.9979  C     
14   C        16.8784   16.9702   79.7092  C     
15   C        18.1532   16.6360   80.1787  C     
16   C        18.4362   16.5568   81.5667  C     
17   C        17.3822   16.8561   82.4653  C     
18   C        19.7647   16.0335   82.0064  C     
19   C        20.7919   16.9671   82.7009  C     
20   S        19.6113   14.6421   83.1483  S     
21   O        18.4165   14.8572   84.1844  O     
22   O        19.5419   13.3322   82.2414  O     
23   N        21.1248   14.9129   83.8058  N     
24   C        21.6071   16.0989   83.5190  C     
25   O        22.6931   16.4456   83.9751  O     
26   N        12.3210   18.6403   79.9213  N     
27   C        11.2351   19.1890   80.5073  C     
28   C         8.9295   20.0642   81.1099  C     
29   C         9.9690   20.3892   81.9964  C     
30   C         7.6134   20.5013   81.3098  C     
31   C         7.3456   21.3089   82.4384  C     
32   C         8.3803   21.6495   83.3371  C     
33   C         9.6967   21.1886   83.1240  C     
34   N        11.1883   19.9049   81.6529  N     
35   S         9.6286   19.1165   79.8586  S     
36   H        16.8483   24.7065   78.9543  H     
37   H        16.5390   23.8502   76.6976  H     
38   H        15.4050   21.7127   76.3312  H     
39   H        16.0118   23.4426   80.8732  H     
40   H        14.2613   19.5879   77.7627  H     
41   H        13.7067   18.8299   81.5059  H     
42   H        13.8404   16.5861   80.4240  H     
43   H        14.4503   17.3371   78.9591  H     
44   H        15.3434   17.3735   82.6668  H     
45   H        16.7094   16.9644   78.6916  H     
46   H        18.8726   16.3985   79.5001  H     
47   H        17.5576   16.7888   83.4762  H     
48   H        20.2926   15.6195   81.1386  H     
49   H        21.4089   17.4707   81.9433  H     
50   H        20.2943   17.7192   83.3209  H     
51   H        21.6152   14.2294   84.2811  H     
52   H        12.1757   18.1856   79.0694  H     
53   H         6.8665   20.2512   80.6524  H     
54   H         6.3977   21.6551   82.5986  H     
55   H         8.1777   22.2451   84.1471  H     
56   H        10.4420   21.4341   83.7739  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41    1   36 1
    42    2   37 1
    43    3   38 1
    44    4   39 1
    45    8   40 1
    46   10   41 1
    47   11   42 1
    48   11   43 1
    49   13   44 1
    50   14   45 1
    51   15   46 1
    52   17   47 1
    53   18   48 1
    54   19   49 1
    55   19   50 1
    56   23   51 1
    57   26   52 1
    58   30   53 1
    59   31   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2581
  Crash		| -2.7143
  Polar		| 5.3689
  FragIndex	| 1
  FragRMSD	| 0.520

@<TRIPOS>MOLECULE
BindingDB_14271
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.6108   21.3172   78.0106  C     
2    C        18.1316   20.5170   76.9479  C     
3    C        16.8687   19.8922   77.0319  C     
4    C        17.8301   21.5040   79.1719  C     
5    C        16.5853   20.8611   79.2486  C     
6    C        16.1122   20.0767   78.2009  C     
7    C        14.7195   19.9628   79.8591  C     
8    N        14.9460   19.5578   78.5920  N     
9    N        15.7128   20.7860   80.2587  N     
10   C        13.6131   19.5611   80.7467  C     
11   C        14.0373   18.4841   81.8179  C     
12   C        15.4413   17.9684   81.8315  C     
13   C        15.8516   16.9565   80.9380  C     
14   C        16.3769   18.4032   82.8026  C     
15   C        17.6703   17.8474   82.8711  C     
16   C        18.0955   16.8705   81.9433  C     
17   C        17.1576   16.4275   80.9738  C     
18   C        19.4956   16.3346   81.9335  C     
19   C        20.6351   17.3608   82.1963  C     
20   S        19.8570   15.0021   83.1006  S     
21   O        19.1294   15.1144   84.5134  O     
22   O        19.8149   13.6092   82.3324  O     
23   N        21.4575   15.4616   83.2935  N     
24   C        21.7379   16.6384   82.7900  C     
25   O        22.8728   17.0929   82.8566  O     
26   N        12.4359   19.1555   80.0231  N     
27   C        11.1698   19.4079   80.4361  C     
28   C         8.6717   19.6580   80.7176  C     
29   C         9.4581   20.1894   81.7494  C     
30   C         7.2694   19.7314   80.7351  C     
31   C         6.6459   20.3666   81.8280  C     
32   C         7.4216   20.9021   82.8797  C     
33   C         8.8317   20.8133   82.8453  C     
34   N        10.7961   20.0433   81.5765  N     
35   S         9.7459   18.9787   79.5655  S     
36   H        19.5409   21.7418   77.9493  H     
37   H        18.7132   20.3729   76.1193  H     
38   H        16.5350   19.2824   76.2833  H     
39   H        18.1824   22.0529   79.9572  H     
40   H        14.3945   18.9451   78.0833  H     
41   H        13.3525   20.4857   81.2758  H     
42   H        13.7867   18.8911   82.8022  H     
43   H        13.4091   17.6027   81.7023  H     
44   H        15.1946   16.5881   80.2442  H     
45   H        16.1177   19.1169   83.4806  H     
46   H        18.3039   18.1776   83.6040  H     
47   H        17.4137   15.7063   80.2960  H     
48   H        19.6985   15.8944   80.9503  H     
49   H        20.9503   17.8289   81.2608  H     
50   H        20.3361   18.1422   82.8954  H     
51   H        22.1267   14.8930   83.7061  H     
52   H        12.5450   18.6956   79.1762  H     
53   H         6.7176   19.3338   79.9717  H     
54   H         5.6260   20.4385   81.8587  H     
55   H         6.9594   21.3564   83.6721  H     
56   H         9.3888   21.1997   83.6111  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41    1   36 1
    42    2   37 1
    43    3   38 1
    44    4   39 1
    45    8   40 1
    46   10   41 1
    47   11   42 1
    48   11   43 1
    49   13   44 1
    50   14   45 1
    51   15   46 1
    52   17   47 1
    53   18   48 1
    54   19   49 1
    55   19   50 1
    56   23   51 1
    57   26   52 1
    58   30   53 1
    59   31   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0357
  Crash		| -2.3582
  Polar		| 5.3368
  FragIndex	| 1
  FragRMSD	| 1.414

@<TRIPOS>MOLECULE
BindingDB_14276
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.5974   23.6410   78.7449  C     
2    C        16.3255   23.1359   77.4509  C     
3    C        15.6012   21.9279   77.2904  C     
4    C        16.1546   22.9419   79.8988  C     
5    C        15.4376   21.7419   79.7239  C     
6    C        15.1735   21.2492   78.4458  C     
7    C        14.3753   19.8691   79.9186  C     
8    N        14.5215   20.0931   78.5995  N     
9    N        14.9356   20.8746   80.6227  N     
10   C        13.6997   18.6941   80.5092  C     
11   C        14.3990   17.3381   80.1644  C     
12   C        15.7960   17.1365   80.6495  C     
13   C        16.8550   16.9952   79.7231  C     
14   C        16.0824   16.9748   82.0269  C     
15   C        17.3805   16.6410   82.4592  C     
16   C        18.4293   16.4376   81.5293  C     
17   C        18.1454   16.6518   80.1560  C     
18   C        19.7872   15.9662   81.9330  C     
19   C        20.8189   17.0168   82.4078  C     
20   S        19.8260   14.7161   83.2317  S     
21   O        18.9120   15.0275   84.4927  O     
22   O        19.7394   13.2847   82.5423  O     
23   N        21.4074   15.1046   83.6346  N     
24   C        21.7932   16.2794   83.1862  C     
25   O        22.9442   16.6532   83.3437  O     
26   N        12.3686   18.6550   79.9829  N     
27   C        11.2639   19.1996   80.5347  C     
28   C         8.9210   19.9698   81.0626  C     
29   C         9.9118   20.3331   81.9884  C     
30   C         7.5759   20.3361   81.2253  C     
31   C         7.2243   21.0992   82.3598  C     
32   C         8.2109   21.4817   83.2965  C     
33   C         9.5566   21.1008   83.1133  C     
34   N        11.1657   19.9081   81.6833  N     
35   S         9.7012   19.0669   79.8293  S     
36   F         5.9830   21.4653   82.5430  F     
37   H        17.1171   24.5195   78.8457  H     
38   H        16.6497   23.6428   76.6203  H     
39   H        15.4137   21.5497   76.3601  H     
40   H        16.3528   23.3049   80.8299  H     
41   H        14.1865   19.5316   77.8871  H     
42   H        13.6932   18.8165   81.6000  H     
43   H        13.7916   16.5440   80.6113  H     
44   H        14.3521   17.1969   79.0699  H     
45   H        16.6871   17.1004   78.7166  H     
46   H        15.3440   17.0717   82.7244  H     
47   H        17.5424   16.5007   83.4624  H     
48   H        18.8757   16.5268   79.4548  H     
49   H        20.2519   15.4593   81.0786  H     
50   H        21.2892   17.4938   81.5402  H     
51   H        20.3675   17.7889   83.0364  H     
52   H        22.0028   14.5098   84.1126  H     
53   H        12.2495   18.2039   79.1304  H     
54   H         6.8726   20.0453   80.5423  H     
55   H         7.9498   22.0314   84.1185  H     
56   H        10.2646   21.3785   83.7926  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   31   36 1
    41   32   33 2
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.2815
  Crash		| -2.8543
  Polar		| 5.3625
  FragIndex	| 1
  FragRMSD	| 0.475

@<TRIPOS>MOLECULE
BindingDB_14277
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.1991   22.0051   77.8488  C     
2    C        17.6441   21.3565   76.7311  C     
3    C        16.4646   20.5809   76.8557  C     
4    C        17.5835   21.8997   79.1259  C     
5    C        16.4276   21.1068   79.2372  C     
6    C        15.8745   20.4735   78.1294  C     
7    C        14.7032   19.9779   79.8872  C     
8    N        14.8047   19.7967   78.5518  N     
9    N        15.6891   20.7880   80.3093  N     
10   C        13.6700   19.4141   80.7669  C     
11   C        14.1248   18.2278   81.6883  C     
12   C        15.5655   17.8483   81.6958  C     
13   C        16.1245   17.1238   80.6156  C     
14   C        16.3828   18.1012   82.8362  C     
15   C        17.7052   17.6388   82.8808  C     
16   C        18.2641   16.9000   81.8099  C     
17   C        17.4438   16.6469   80.6783  C     
18   C        19.6465   16.3485   81.9073  C     
19   C        20.7881   17.3623   82.2275  C     
20   S        19.8728   15.0319   83.1221  S     
21   O        19.1050   15.1486   84.5191  O     
22   O        19.7831   13.6276   82.3583  O     
23   N        21.4813   15.4112   83.3551  N     
24   C        21.8269   16.5871   82.8777  C     
25   O        22.9824   16.9872   82.9803  O     
26   N        12.4985   19.0268   80.0379  N     
27   C        11.2303   19.3183   80.4206  C     
28   C         8.7353   19.5749   80.7688  C     
29   C         9.5603   20.1781   81.7223  C     
30   C         7.3376   19.6685   80.8423  C     
31   C         6.7665   20.4037   81.9049  C     
32   C         7.5927   21.0139   82.8729  C     
33   C         9.0000   20.8957   82.7918  C     
34   N        10.8875   20.0284   81.5219  N     
35   S         9.7769   18.8214   79.6274  S     
36   F         7.0579   21.6998   83.8492  F     
37   H        19.0672   22.5388   77.7578  H     
38   H        18.1181   21.4140   75.8223  H     
39   H        16.0757   20.0977   76.0525  H     
40   H        17.9777   22.3660   79.9380  H     
41   H        14.2259   19.2549   78.0002  H     
42   H        13.4123   20.2499   81.4280  H     
43   H        13.7891   18.4431   82.7153  H     
44   H        13.5944   17.3088   81.4080  H     
45   H        15.5618   16.9335   79.7774  H     
46   H        16.0048   18.5997   83.6419  H     
47   H        18.2564   17.8373   83.7146  H     
48   H        17.8049   16.1032   79.8896  H     
49   H        19.8993   15.8670   80.9563  H     
50   H        21.1533   17.8187   81.3003  H     
51   H        20.4694   18.1558   82.9074  H     
52   H        22.1199   14.8127   83.7640  H     
53   H        12.6031   18.4559   79.2589  H     
54   H         6.7403   19.2287   80.1398  H     
55   H         5.7484   20.4994   81.9692  H     
56   H         9.6023   21.3354   83.4871  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41   32   36 1
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   31   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.2240
  Crash		| -2.3077
  Polar		| 5.5656
  FragIndex	| 1
  FragRMSD	| 1.144

@<TRIPOS>MOLECULE
BindingDB_14279
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.3610   23.9169   78.8108  C     
2    C        16.0796   23.4651   77.5052  C     
3    C        15.4416   22.2221   77.2983  C     
4    C        16.0188   23.1253   79.9298  C     
5    C        15.3854   21.8888   79.7120  C     
6    C        15.0963   21.4531   78.4207  C     
7    C        14.3979   19.9724   79.8498  C     
8    N        14.4917   20.2657   78.5386  N     
9    N        14.9423   20.9669   80.5821  N     
10   C        13.7743   18.7489   80.4018  C     
11   C        14.4872   17.4662   79.8920  C     
12   C        15.8296   17.2586   80.5065  C     
13   C        15.9384   16.6720   81.7862  C     
14   C        17.0166   17.5773   79.8117  C     
15   C        18.2701   17.2569   80.3618  C     
16   C        18.3789   16.5597   81.5873  C     
17   C        17.1903   16.3149   82.3134  C     
18   C        19.7213   16.0394   81.9868  C     
19   C        20.7465   17.1199   82.4104  C     
20   S        19.9335   14.7706   83.2494  S     
21   O        19.8683   13.3509   82.5291  O     
22   O        19.1187   14.9446   84.6127  O     
23   N        21.5179   15.2276   83.5547  N     
24   C        21.8057   16.4233   83.1052  C     
25   O        22.8772   16.9532   83.3753  O     
26   N        12.3981   18.7248   80.0088  N     
27   C        11.3897   19.3824   80.6201  C     
28   C         9.7811   20.7096   82.0418  C     
29   C         9.2204   20.0078   80.9642  C     
30   C         8.9989   21.4764   82.9215  C     
31   C         7.6063   21.5327   82.7027  C     
32   C         7.0242   20.8309   81.6210  C     
33   C         7.8308   20.0690   80.7504  C     
34   N        10.1015   19.2999   80.2133  N     
35   S        11.4659   20.4044   82.0122  S     
36   Cl        6.6264   22.4489   83.7358  Cl    
37   H        16.8193   24.8201   78.9492  H     
38   H        16.3350   24.0434   76.7016  H     
39   H        15.2278   21.8942   76.3553  H     
40   H        16.2270   23.4463   80.8762  H     
41   H        14.1735   19.7048   77.8105  H     
42   H        13.8363   18.7521   81.4965  H     
43   H        13.8654   16.5922   80.1236  H     
44   H        14.5683   17.5008   78.8002  H     
45   H        15.0959   16.4333   82.3089  H     
46   H        16.9711   18.0258   78.8913  H     
47   H        19.1098   17.4770   79.8199  H     
48   H        17.2088   15.8319   83.2094  H     
49   H        20.1252   15.5513   81.0961  H     
50   H        21.1436   17.6299   81.5303  H     
51   H        20.2888   17.8549   83.0773  H     
52   H        22.1405   14.6895   84.0612  H     
53   H        12.1641   18.1819   79.2376  H     
54   H         9.4328   21.9665   83.7053  H     
55   H         6.0147   20.8672   81.4629  H     
56   H         7.4118   19.5461   79.9788  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   31   36 1
    41   32   33 2
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.9655
  Crash		| -2.5117
  Polar		| 5.2118
  FragIndex	| 1
  FragRMSD	| 1.138

@<TRIPOS>MOLECULE
BindingDB_14280
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.7457   22.6590   78.0098  C     
2    C        17.2143   22.0805   76.8319  C     
3    C        16.1780   21.1265   76.9037  C     
4    C        17.2272   22.3017   79.2793  C     
5    C        16.2089   21.3353   79.3368  C     
6    C        15.6728   20.7795   78.1754  C     
7    C        14.6282   19.9813   79.8957  C     
8    N        14.7062   19.9492   78.5463  N     
9    N        15.5583   20.8244   80.3868  N     
10   C        13.6382   19.2982   80.7533  C     
11   C        14.1496   18.0467   81.5594  C     
12   C        15.6057   17.6977   81.5869  C     
13   C        16.1555   16.8336   80.6130  C     
14   C        16.4285   18.1119   82.6663  C     
15   C        17.7525   17.6486   82.7786  C     
16   C        18.3084   16.7716   81.8137  C     
17   C        17.4859   16.3860   80.7260  C     
18   C        19.6987   16.2390   81.9412  C     
19   C        20.8216   17.2526   82.2938  C     
20   S        19.8963   14.9138   83.1446  S     
21   O        19.8817   13.5117   82.3927  O     
22   O        19.0992   15.0700   84.5111  O     
23   N        21.4815   15.3357   83.4700  N     
24   C        21.8311   16.5105   83.0072  C     
25   O        22.9619   16.9312   83.1901  O     
26   N        12.4207   18.9850   80.0453  N     
27   C        11.1809   19.3668   80.4362  C     
28   C         8.7042   19.7293   80.7566  C     
29   C         9.5353   20.3470   81.7020  C     
30   C         7.3050   19.8239   80.8252  C     
31   C         6.7358   20.5783   81.8720  C     
32   C         7.5590   21.2108   82.8301  C     
33   C         8.9644   21.1001   82.7426  C     
34   N        10.8604   20.1277   81.5107  N     
35   S         9.7217   18.8991   79.6561  S     
36   Cl        6.8539   22.0825   84.1018  Cl    
37   H        18.4929   23.3546   77.9439  H     
38   H        17.6029   22.3379   75.9199  H     
39   H        15.7909   20.7064   76.0597  H     
40   H        17.5989   22.7192   80.1326  H     
41   H        14.1481   19.4338   77.9451  H     
42   H        13.3974   20.0637   81.5003  H     
43   H        13.8033   18.1771   82.5982  H     
44   H        13.6363   17.1402   81.2110  H     
45   H        15.5811   16.4902   79.8366  H     
46   H        16.0581   18.7310   83.4007  H     
47   H        18.3002   17.9419   83.5896  H     
48   H        17.8462   15.7431   80.0204  H     
49   H        19.9850   15.7787   80.9929  H     
50   H        21.2365   17.6842   81.3802  H     
51   H        20.4711   18.0614   82.9372  H     
52   H        22.0999   14.7559   83.9401  H     
53   H        12.4788   18.4233   79.2520  H     
54   H         6.7176   19.3443   80.1446  H     
55   H         5.7157   20.6524   81.9376  H     
56   H         9.5655   21.5455   83.4377  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41   32   36 1
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   31   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8733
  Crash		| -2.4732
  Polar		| 5.5365
  FragIndex	| 1
  FragRMSD	| 0.928

@<TRIPOS>MOLECULE
BindingDB_14284
 57 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.4347   21.7421   78.0701  C     
2    C        17.9627   21.0275   76.9498  C     
3    C        16.7418   20.3249   77.0050  C     
4    C        17.6923   21.7588   79.2708  C     
5    C        16.4985   21.0225   79.3246  C     
6    C        16.0229   20.3225   78.2168  C     
7    C        14.7027   19.9722   79.9026  C     
8    N        14.8937   19.7112   78.5910  N     
9    N        15.6603   20.8135   80.3466  N     
10   C        13.6245   19.4944   80.7736  C     
11   C        14.0467   18.2939   81.7060  C     
12   C        15.4692   17.8465   81.7230  C     
13   C        15.9064   16.8363   80.8423  C     
14   C        16.3813   18.2971   82.7136  C     
15   C        17.6988   17.7992   82.7704  C     
16   C        18.1479   16.8256   81.8483  C     
17   C        17.2252   16.3515   80.8769  C     
18   C        19.5535   16.3029   81.8754  C     
19   C        20.6869   17.3276   82.1723  C     
20   S        19.8619   14.9752   83.0616  S     
21   O        19.8313   13.5909   82.2796  O     
22   O        18.9322   15.0625   84.3618  O     
23   N        21.4442   15.4508   83.3737  N     
24   C        21.7500   16.6164   82.8586  C     
25   O        22.8786   17.0809   83.0005  O     
26   N        12.4228   19.1757   80.0416  N     
27   C        11.1683   19.4520   80.4788  C     
28   C         8.6707   19.7272   80.8101  C     
29   C         9.4894   20.2185   81.8383  C     
30   C         7.2738   19.8202   80.8570  C     
31   C         6.6763   20.4426   81.9816  C     
32   C         7.4893   20.9428   83.0249  C     
33   C         8.8946   20.8243   82.9605  C     
34   N        10.8204   20.0601   81.6426  N     
35   S         9.7225   19.0686   79.6220  S     
36   C         5.3788   20.5610   82.0332  C     
37   N         4.2357   20.6691   82.0751  N     
38   H        19.3268   22.2461   78.0203  H     
39   H        18.5144   21.0162   76.0860  H     
40   H        16.4113   19.7763   76.2056  H     
41   H        18.0401   22.2456   80.0982  H     
42   H        14.3588   19.1220   78.0429  H     
43   H        13.3872   20.3447   81.4192  H     
44   H        13.7370   18.5577   82.7263  H     
45   H        13.4661   17.4093   81.4440  H     
46   H        15.2636   16.4510   80.1446  H     
47   H        16.0964   18.9927   83.4077  H     
48   H        18.3218   18.1570   83.4964  H     
49   H        17.5033   15.6295   80.2027  H     
50   H        19.7768   15.8611   80.8929  H     
51   H        21.0780   17.7461   81.2328  H     
52   H        20.3395   18.1485   82.8139  H     
53   H        22.0955   14.8806   83.8189  H     
54   H        12.5121   18.7112   79.1938  H     
55   H         6.7128   19.4482   80.0860  H     
56   H         7.0672   21.3982   83.8445  H     
57   H         9.4739   21.1819   83.7225  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   31   36 1
    41   32   33 2
    42   36   37 3
    43    1   38 1
    44    2   39 1
    45    3   40 1
    46    4   41 1
    47    8   42 1
    48   10   43 1
    49   11   44 1
    50   11   45 1
    51   13   46 1
    52   14   47 1
    53   15   48 1
    54   17   49 1
    55   18   50 1
    56   19   51 1
    57   19   52 1
    58   23   53 1
    59   26   54 1
    60   30   55 1
    61   32   56 1
    62   33   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.7205
  Crash		| -2.3915
  Polar		| 4.9978
  FragIndex	| 1
  FragRMSD	| 1.282

@<TRIPOS>MOLECULE
BindingDB_14285
 57 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.6306   21.4484   78.0308  C     
2    C        18.1634   20.6769   76.9429  C     
3    C        16.9204   20.0178   77.0145  C     
4    C        17.8594   21.5729   79.2050  C     
5    C        16.6267   20.9061   79.2616  C     
6    C        16.1637   20.1436   78.1921  C     
7    C        14.7648   19.9819   79.8402  C     
8    N        14.9997   19.6015   78.5688  N     
9    N        15.7472   20.8045   80.2635  N     
10   C        13.6601   19.5642   80.7169  C     
11   C        14.0996   18.5093   81.7959  C     
12   C        15.4994   17.9830   81.8019  C     
13   C        15.8777   16.9175   80.9552  C     
14   C        16.4544   18.4566   82.7378  C     
15   C        17.7463   17.8899   82.8077  C     
16   C        18.1485   16.8739   81.9128  C     
17   C        17.1863   16.3956   80.9873  C     
18   C        19.5477   16.3314   81.9148  C     
19   C        20.6941   17.3639   82.1488  C     
20   S        19.9091   15.0245   83.1124  S     
21   O        19.8795   13.6026   82.3953  O     
22   O        19.2459   15.1489   84.5615  O     
23   N        21.5143   15.4810   83.2833  N     
24   C        21.7895   16.6555   82.7748  C     
25   O        22.9270   17.1168   82.8400  O     
26   N        12.5089   19.1200   79.9750  N     
27   C        11.2279   19.3789   80.3422  C     
28   C         8.7143   19.5871   80.5539  C     
29   C         9.4678   20.1843   81.5747  C     
30   C         7.3130   19.6295   80.5397  C     
31   C         6.6508   20.3033   81.5860  C     
32   C         7.3894   20.9031   82.6341  C     
33   C         8.8034   20.8414   82.6269  C     
34   N        10.8117   20.0599   81.4381  N     
35   S         9.8325   18.8817   79.4634  S     
36   C         6.7547   21.5133   83.5941  C     
37   N         6.1792   22.0481   84.4347  N     
38   H        19.5481   21.9009   77.9779  H     
39   H        18.7426   20.5781   76.1056  H     
40   H        16.5939   19.4212   76.2510  H     
41   H        18.2088   22.0919   80.0109  H     
42   H        14.4622   18.9876   78.0441  H     
43   H        13.3784   20.4846   81.2377  H     
44   H        13.8817   18.9479   82.7732  H     
45   H        13.4524   17.6374   81.7220  H     
46   H        15.1984   16.5133   80.2917  H     
47   H        16.2105   19.2117   83.3834  H     
48   H        18.3934   18.2421   83.5173  H     
49   H        17.4297   15.6470   80.3362  H     
50   H        19.7458   15.8716   80.9393  H     
51   H        21.0191   17.7862   81.1931  H     
52   H        20.3873   18.1845   82.8020  H     
53   H        22.1848   14.9233   83.7067  H     
54   H        12.6464   18.6053   79.1678  H     
55   H         6.7802   19.1865   79.7850  H     
56   H         5.6259   20.3514   81.5695  H     
57   H         9.3566   21.2703   83.3755  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   32   33 2
    41   32   36 1
    42   36   37 3
    43    1   38 1
    44    2   39 1
    45    3   40 1
    46    4   41 1
    47    8   42 1
    48   10   43 1
    49   11   44 1
    50   11   45 1
    51   13   46 1
    52   14   47 1
    53   15   48 1
    54   17   49 1
    55   18   50 1
    56   19   51 1
    57   19   52 1
    58   23   53 1
    59   26   54 1
    60   30   55 1
    61   31   56 1
    62   33   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3002
  Crash		| -2.4607
  Polar		| 5.4819
  FragIndex	| 1
  FragRMSD	| 1.405

@<TRIPOS>MOLECULE
BindingDB_14286
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.4975   21.6194   78.0451  C     
2    C        18.0110   20.8980   76.9304  C     
3    C        16.7790   20.2103   77.0034  C     
4    C        17.7671   21.6496   79.2496  C     
5    C        16.5645   20.9295   79.3195  C     
6    C        16.0710   20.2324   78.2186  C     
7    C        14.7576   19.9163   79.9290  C     
8    N        14.9368   19.6383   78.6187  N     
9    N        15.7467   20.7262   80.3565  N     
10   C        13.6783   19.4466   80.8245  C     
11   C        14.0706   18.2494   81.7682  C     
12   C        15.4910   17.8036   81.7862  C     
13   C        15.9299   16.8322   80.8610  C     
14   C        16.4143   18.2748   82.7513  C     
15   C        17.7472   17.8233   82.7573  C     
16   C        18.1970   16.8754   81.8055  C     
17   C        17.2579   16.3744   80.8731  C     
18   C        19.6001   16.3509   81.8097  C     
19   C        20.7612   17.3446   82.1193  C     
20   S        19.8438   15.0041   82.9836  S     
21   O        18.8820   15.1153   84.2475  O     
22   O        19.8136   13.6419   82.1651  O     
23   N        21.4144   15.4598   83.3531  N     
24   C        21.7706   16.6133   82.8504  C     
25   O        22.8993   17.0528   83.0376  O     
26   N        12.4873   19.1493   80.0785  N     
27   C        11.2246   19.4239   80.4834  C     
28   C         8.7239   19.6870   80.7498  C     
29   C         9.5099   20.1787   81.8041  C     
30   C         7.3225   19.7678   80.7667  C     
31   C         6.6976   20.3664   81.8789  C     
32   C         7.4730   20.8650   82.9486  C     
33   C         8.8846   20.7708   82.9154  C     
34   N        10.8508   20.0265   81.6387  N     
35   S         9.8045   19.0403   79.5887  S     
36   Br        4.8407   20.4998   81.9256  Br    
37   H        19.3935   22.1100   77.9835  H     
38   H        18.5615   20.8650   76.0696  H     
39   H        16.4284   19.6806   76.2010  H     
40   H        18.1178   22.1529   80.0661  H     
41   H        14.3681   19.0762   78.0681  H     
42   H        13.4649   20.3097   81.4655  H     
43   H        13.7583   18.5019   82.7858  H     
44   H        13.4874   17.3692   81.4992  H     
45   H        15.2751   16.4367   80.1800  H     
46   H        16.1171   18.9494   83.4636  H     
47   H        18.3915   18.1926   83.4620  H     
48   H        17.5282   15.6540   80.2012  H     
49   H        19.8114   15.9191   80.8239  H     
50   H        21.1802   17.7333   81.1872  H     
51   H        20.4401   18.1899   82.7290  H     
52   H        22.0266   14.8895   83.8378  H     
53   H        12.5793   18.6856   79.2251  H     
54   H         6.7707   19.3987   79.9918  H     
55   H         7.0157   21.2951   83.7560  H     
56   H         9.4419   21.1319   83.6917  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    3    6 2
     5    4    5 2
     6    5    6 1
     7    5    9 1
     8    6    8 1
     9    7    8 1
    10    7    9 2
    11    7   10 1
    12   10   11 1
    13   10   26 1
    14   11   12 1
    15   12   13 1
    16   12   14 2
    17   13   17 2
    18   14   15 1
    19   15   16 2
    20   16   17 1
    21   16   18 1
    22   18   19 1
    23   18   20 1
    24   19   24 1
    25   20   21 2
    26   20   22 2
    27   20   23 1
    28   23   24 1
    29   24   25 2
    30   26   27 1
    31   27   34 2
    32   27   35 1
    33   28   29 2
    34   28   30 1
    35   28   35 1
    36   29   33 1
    37   29   34 1
    38   30   31 2
    39   31   32 1
    40   31   36 1
    41   32   33 2
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    4   40 1
    46    8   41 1
    47   10   42 1
    48   11   43 1
    49   11   44 1
    50   13   45 1
    51   14   46 1
    52   15   47 1
    53   17   48 1
    54   18   49 1
    55   19   50 1
    56   19   51 1
    57   23   52 1
    58   26   53 1
    59   30   54 1
    60   32   55 1
    61   33   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.1864
  Crash		| -2.7004
  Polar		| 4.8755
  FragIndex	| 1
  FragRMSD	| 1.319

@<TRIPOS>MOLECULE
BindingDB_14290
 56 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        18.0304   20.8142   76.9111  C     
2    C        16.7934   20.1390   77.0025  C     
3    C        17.8200   21.5863   79.2286  C     
4    C        16.5861   20.9198   79.2998  C     
5    C        16.0849   20.2098   78.2101  C     
6    C        14.7386   19.9792   79.8888  C     
7    N        14.9330   19.6551   78.5957  N     
8    N        15.7406   20.7786   80.3213  N     
9    C        13.6369   19.5615   80.7630  C     
10   C        14.0702   18.5248   81.8636  C     
11   C        15.4637   17.9830   81.8641  C     
12   C        16.4424   18.4695   82.7664  C     
13   C        15.8217   16.9025   81.0288  C     
14   C        17.1335   16.3828   81.0364  C     
15   C        18.1217   16.8863   81.9220  C     
16   C        17.7409   17.9207   82.8069  C     
17   C        19.5135   16.3338   81.9108  C     
18   C        20.6741   17.3395   82.1804  C     
19   S        19.8421   14.9835   83.0681  S     
20   O        19.7871   13.5901   82.3025  O     
21   O        19.1260   15.0624   84.4960  O     
22   N        21.4509   15.4098   83.2706  N     
23   C        21.7511   16.5941   82.7959  C     
24   O        22.8852   17.0457   82.9256  O     
25   N        12.4936   19.0929   80.0222  N     
26   C        11.2139   19.3442   80.3836  C     
27   C         8.6986   19.5441   80.6152  C     
28   C         9.4621   20.1572   81.6195  C     
29   C         7.2980   19.5822   80.6165  C     
30   C         6.6501   20.2755   81.6620  C     
31   C         7.4049   20.8974   82.6845  C     
32   N        10.8048   20.0349   81.4759  N     
33   S         9.8144   18.8275   79.5205  S     
34   C         8.8143   20.8366   82.6666  C     
35   C        18.5414   21.5316   78.0182  C     
36   Cl       20.0581   22.2833   77.9117  Cl    
37   H        18.5688   20.7521   76.0447  H     
38   H        16.4310   19.5941   76.2200  H     
39   H        18.1817   22.0863   80.0431  H     
40   H        14.3728   19.0785   78.0536  H     
41   H        13.3448   20.4811   81.2781  H     
42   H        13.8790   18.9916   82.8364  H     
43   H        13.4102   17.6603   81.8184  H     
44   H        16.2194   19.2319   83.4106  H     
45   H        15.1290   16.4947   80.3959  H     
46   H        17.3555   15.6170   80.3960  H     
47   H        18.4076   18.2761   83.4958  H     
48   H        19.7088   15.8992   80.9219  H     
49   H        21.0043   17.7824   81.2369  H     
50   H        20.3761   18.1457   82.8557  H     
51   H        22.1097   14.8229   83.6810  H     
52   H        12.6386   18.5581   79.2242  H     
53   H         6.7583   19.1234   79.8830  H     
54   H         5.6268   20.3282   81.6818  H     
55   H         6.9245   21.3937   83.4386  H     
56   H         9.3571   21.2865   83.4063  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   35 2
     3    2    5 2
     4    3    4 2
     5    3   35 1
     6    4    5 1
     7    4    8 1
     8    5    7 1
     9    6    7 1
    10    6    8 2
    11    6    9 1
    12    9   10 1
    13    9   25 1
    14   10   11 1
    15   11   12 1
    16   11   13 2
    17   12   16 2
    18   13   14 1
    19   14   15 2
    20   15   16 1
    21   15   17 1
    22   17   18 1
    23   17   19 1
    24   18   23 1
    25   19   20 2
    26   19   21 2
    27   19   22 1
    28   22   23 1
    29   23   24 2
    30   25   26 1
    31   26   32 2
    32   26   33 1
    33   27   28 2
    34   27   29 1
    35   27   33 1
    36   28   32 1
    37   28   34 1
    38   29   30 2
    39   30   31 1
    40   31   34 2
    41   35   36 1
    42    1   37 1
    43    2   38 1
    44    3   39 1
    45    7   40 1
    46    9   41 1
    47   10   42 1
    48   10   43 1
    49   12   44 1
    50   13   45 1
    51   14   46 1
    52   16   47 1
    53   17   48 1
    54   18   49 1
    55   18   50 1
    56   22   51 1
    57   25   52 1
    58   29   53 1
    59   30   54 1
    60   31   55 1
    61   34   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0778
  Crash		| -2.5675
  Polar		| 5.5149
  FragIndex	| 1
  FragRMSD	| 1.373

@<TRIPOS>MOLECULE
BindingDB_14291
 57 62 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.5914   21.7332   76.8851  C     
2    C        16.4690   20.8787   76.9372  C     
3    C        17.4956   22.0563   79.3211  C     
4    C        16.3841   21.1962   79.3511  C     
5    C        15.8670   20.6226   78.1904  C     
6    C        14.6955   19.9730   79.9009  C     
7    N        14.8424   19.8634   78.5566  N     
8    N        15.6486   20.7900   80.3912  N     
9    C        13.6660   19.3607   80.7530  C     
10   C        14.1073   18.1204   81.6094  C     
11   C        15.5441   17.7261   81.6193  C     
12   C        16.0665   16.8137   80.6701  C     
13   C        16.3997   18.1733   82.6634  C     
14   C        17.7277   17.7185   82.7526  C     
15   C        18.2552   16.8011   81.8135  C     
16   C        17.3947   16.3505   80.7775  C     
17   C        19.6474   16.2911   81.9192  C     
18   C        20.7573   17.3207   82.2673  C     
19   S        19.8733   14.9733   83.1321  S     
20   O        19.8189   13.5798   82.3647  O     
21   O        19.1048   15.1168   84.5214  O     
22   N        21.4601   15.4047   83.4307  N     
23   C        21.7933   16.5843   82.9589  C     
24   O        22.9487   16.9791   83.0556  O     
25   N        12.4754   19.0605   80.0075  N     
26   C        11.2169   19.4124   80.3697  C     
27   C         8.7273   19.6912   80.6870  C     
28   C         9.5417   20.3254   81.6346  C     
29   C         7.3318   19.7426   80.7551  C     
30   C         6.7335   20.4656   81.8072  C     
31   C         7.5365   21.1067   82.7744  C     
32   N        10.8739   20.1600   81.4455  N     
33   S         9.7724   18.9055   79.5777  S     
34   C         8.9461   21.0420   82.6907  C     
35   C        18.1140   22.3207   78.0657  C     
36   C        19.1677   23.0812   78.0058  C     
37   N        20.1140   23.7273   77.9470  N     
38   H        18.0234   21.9294   75.9734  H     
39   H        16.0938   20.4564   76.0840  H     
40   H        17.8560   22.4499   80.1912  H     
41   H        14.2847   19.3314   77.9762  H     
42   H        13.4282   20.1587   81.4647  H     
43   H        13.7664   18.2927   82.6490  H     
44   H        13.5503   17.2317   81.2929  H     
45   H        15.4659   16.4754   79.9105  H     
46   H        16.0583   18.8250   83.3813  H     
47   H        18.3173   18.0634   83.5157  H     
48   H        17.7140   15.6575   80.1016  H     
49   H        19.9331   15.8286   80.9726  H     
50   H        21.1543   17.7649   81.3475  H     
51   H        20.4042   18.1189   82.9292  H     
52   H        22.1051   14.8149   83.8530  H     
53   H        12.5647   18.4767   79.2277  H     
54   H         6.7601   19.2542   80.0617  H     
55   H         5.7139   20.5145   81.8742  H     
56   H         7.0906   21.6141   83.5454  H     
57   H         9.5175   21.5074   83.3970  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1   35 2
     3    2    5 2
     4    3    4 2
     5    3   35 1
     6    4    5 1
     7    4    8 1
     8    5    7 1
     9    6    7 1
    10    6    8 2
    11    6    9 1
    12    9   10 1
    13    9   25 1
    14   10   11 1
    15   11   12 1
    16   11   13 2
    17   12   16 2
    18   13   14 1
    19   14   15 2
    20   15   16 1
    21   15   17 1
    22   17   18 1
    23   17   19 1
    24   18   23 1
    25   19   20 2
    26   19   21 2
    27   19   22 1
    28   22   23 1
    29   23   24 2
    30   25   26 1
    31   26   32 2
    32   26   33 1
    33   27   28 2
    34   27   29 1
    35   27   33 1
    36   28   32 1
    37   28   34 1
    38   29   30 2
    39   30   31 1
    40   31   34 2
    41   35   36 1
    42   36   37 3
    43    1   38 1
    44    2   39 1
    45    3   40 1
    46    7   41 1
    47    9   42 1
    48   10   43 1
    49   10   44 1
    50   12   45 1
    51   13   46 1
    52   14   47 1
    53   16   48 1
    54   17   49 1
    55   18   50 1
    56   18   51 1
    57   22   52 1
    58   25   53 1
    59   29   54 1
    60   30   55 1
    61   31   56 1
    62   34   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.0673
  Crash		| -2.3727
  Polar		| 5.5268
  FragIndex	| 1
  FragRMSD	| 1.064