@<TRIPOS>MOLECULE
BindingDB_13058
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.8723   30.0160   19.7454  C     
2    C        23.3780   28.6995   19.7493  C     
3    C        22.0247   28.4432   19.4720  C     
4    C        21.1982   29.5177   19.0797  C     
5    C        23.0487   31.1277   19.4063  C     
6    C        21.7063   30.8280   19.0539  C     
7    C        21.2133   33.1447   18.8581  C     
8    O        20.8540   31.8421   18.7471  O     
9    O        20.2619   34.0360   18.4969  O     
10   O        21.5933   27.1632   19.6695  O     
11   O        19.0097   27.8144   20.5324  O     
12   O        19.4757   26.1516   18.3437  O     
13   S        20.0026   26.6075   19.8712  S     
14   N        20.0401   25.2325   20.8211  N     
15   C        23.4359   32.5057   19.4576  C     
16   C        24.5895   34.7605   21.5260  C     
17   C        25.0268   33.3014   21.2375  C     
18   C        24.8362   32.8785   19.7563  C     
19   C        22.4995   33.4947   19.3066  C     
20   C        22.7611   34.9052   19.6610  C     
21   C        23.1182   35.0960   21.1646  C     
22   H        24.8398   30.1290   20.0441  H     
23   H        24.0023   27.9312   20.0093  H     
24   H        20.2188   29.3621   18.8408  H     
25   H        20.3424   24.3950   20.4251  H     
26   H        19.8838   25.3028   21.7833  H     
27   H        24.7296   34.9547   22.5906  H     
28   H        25.2508   35.4399   20.9838  H     
29   H        26.0866   33.2162   21.4888  H     
30   H        24.4846   32.6161   21.8944  H     
31   H        25.5400   32.0786   19.5296  H     
32   H        25.1641   33.6814   19.0929  H     
33   H        23.5541   35.3131   19.0324  H     
34   H        21.8916   35.5378   19.4693  H     
35   H        22.4478   34.4974   21.7880  H     
36   H        22.9468   36.1442   21.4277  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    3   10 1
     6    4    6 1
     7    5    6 2
     8    5   15 1
     9    6    8 1
    10    7    8 1
    11    7    9 2
    12    7   19 1
    13   10   13 1
    14   11   13 2
    15   12   13 2
    16   13   14 am
    17   15   18 1
    18   15   19 2
    19   16   17 1
    20   16   21 1
    21   17   18 1
    22   19   20 1
    23   20   21 1
    24    1   22 1
    25    2   23 1
    26    4   24 1
    27   14   25 1
    28   14   26 1
    29   16   27 1
    30   16   28 1
    31   17   29 1
    32   17   30 1
    33   18   31 1
    34   18   32 1
    35   20   33 1
    36   20   34 1
    37   21   35 1
    38   21   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9866
  Crash		| -0.6850
  Polar		| 3.3287
  FragIndex	| 1
  FragRMSD	| 0.984

@<TRIPOS>MOLECULE
BindingDB_13422
 42 44 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        24.0615   30.2296   19.8812  C     
2    C        23.6792   28.8770   19.9470  C     
3    C        22.3753   28.4728   19.6226  C     
4    C        21.4528   29.4432   19.1870  C     
5    C        23.1383   31.2386   19.4884  C     
6    C        21.8333   30.8080   19.1427  C     
7    C        21.1190   33.0713   18.9629  C     
8    O        20.8877   31.7370   18.8499  O     
9    O        20.0791   33.8765   18.6479  O     
10   O        22.0911   27.1501   19.8351  O     
11   O        20.5414   26.0420   17.8365  O     
12   O        20.8453   24.6969   20.1977  O     
13   S        20.7080   26.2427   19.5069  S     
14   C        23.4015   32.6373   19.4946  C     
15   C        24.4340   34.9208   21.5638  C     
16   C        24.9936   33.5157   21.2154  C     
17   C        24.7745   33.1266   19.7241  C     
18   C        22.3730   33.5321   19.3866  C     
19   C        22.5169   34.9577   19.7620  C     
20   C        22.9276   35.1500   21.2571  C     
21   N        19.2803   26.9376   20.0644  N     
22   C        18.0532   26.4761   19.4734  C     
23   C        19.3055   27.8502   21.1742  C     
24   H        25.0108   30.4449   20.1800  H     
25   H        24.3711   28.1836   20.2584  H     
26   H        20.4983   29.1874   18.9581  H     
27   H        24.5998   35.0953   22.6372  H     
28   H        25.0170   35.6725   21.0250  H     
29   H        26.0651   33.5198   21.4249  H     
30   H        24.5363   32.7648   21.8692  H     
31   H        25.5344   32.4029   19.4384  H     
32   H        25.0005   33.9830   19.0843  H     
33   H        23.2406   35.4505   19.1113  H     
34   H        21.5860   35.5081   19.6255  H     
35   H        22.3225   34.4940   21.8960  H     
36   H        22.6909   36.1808   21.5497  H     
37   H        18.0336   26.7248   18.4110  H     
38   H        17.1761   26.9264   19.9344  H     
39   H        17.9676   25.3900   19.5710  H     
40   H        19.7297   27.3360   22.0375  H     
41   H        18.3155   28.2191   21.4358  H     
42   H        19.9233   28.7210   20.9290  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    5 1
     3    2    3 1
     4    3    4 2
     5    3   10 1
     6    4    6 1
     7    5    6 2
     8    5   14 1
     9    6    8 1
    10    7    8 1
    11    7    9 2
    12    7   18 1
    13   10   13 1
    14   11   13 2
    15   12   13 2
    16   13   21 1
    17   14   17 1
    18   14   18 2
    19   15   16 1
    20   15   20 1
    21   16   17 1
    22   18   19 1
    23   19   20 1
    24   21   22 1
    25   21   23 1
    26    1   24 1
    27    2   25 1
    28    4   26 1
    29   15   27 1
    30   15   28 1
    31   16   29 1
    32   16   30 1
    33   17   31 1
    34   17   32 1
    35   19   33 1
    36   19   34 1
    37   20   35 1
    38   20   36 1
    39   22   37 1
    40   22   38 1
    41   22   39 1
    42   23   40 1
    43   23   41 1
    44   23   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.0243
  Crash		| -2.4092
  Polar		| 2.8850
  FragIndex	| 1
  FragRMSD	| 1.196

@<TRIPOS>MOLECULE
BindingDB_13423
 48 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.3733   29.5907   19.3804  C     
2    C        22.6703   28.3987   19.1247  C     
3    C        21.3591   28.4455   18.6236  C     
4    C        20.7572   29.6901   18.3750  C     
5    O        20.6478   27.3053   18.4268  O     
6    S        19.7825   26.5921   19.6949  S     
7    O        18.4968   25.6467   19.1445  O     
8    O        20.8709   25.5936   20.5211  O     
9    C        22.7979   30.8699   19.1297  C     
10   C        21.4648   30.8738   18.6469  C     
11   C        23.4483   32.1274   19.3386  C     
12   C        21.4069   33.2419   18.7795  C     
13   C        22.7385   33.3003   19.2539  C     
14   O        20.6017   34.3184   18.6008  O     
15   O        20.8243   32.0558   18.4788  O     
16   C        24.8996   32.0693   19.5783  C     
17   N        19.2682   27.7569   20.7909  N     
18   C        23.2402   34.6377   19.6617  C     
19   C        23.1780   34.8997   21.2045  C     
20   C        24.2643   34.2125   22.0962  C     
21   C        26.3043   34.5662   23.6546  C     
22   C        25.2493   35.2444   22.7430  C     
23   C        23.6115   33.3389   23.2208  C     
24   C        24.6722   32.6444   24.1192  C     
25   C        25.6411   33.6837   24.7474  C     
26   H        24.3132   29.5002   19.7633  H     
27   H        23.1113   27.4952   19.3243  H     
28   H        19.7930   29.7372   18.0375  H     
29   H        25.1102   31.5700   20.5259  H     
30   H        25.4104   33.0260   19.6159  H     
31   H        25.3829   31.5053   18.7790  H     
32   H        18.3775   27.6907   21.1715  H     
33   H        19.7623   28.5886   20.8797  H     
34   H        24.2287   34.8467   19.2644  H     
35   H        22.6382   35.4227   19.1946  H     
36   H        23.2555   35.9802   21.3725  H     
37   H        22.1861   34.6035   21.5566  H     
38   H        24.8359   33.5255   21.4699  H     
39   H        26.9658   33.9444   23.0471  H     
40   H        26.9136   35.3390   24.1386  H     
41   H        25.7812   35.8001   21.9681  H     
42   H        24.6815   35.9704   23.3331  H     
43   H        22.9694   33.9625   23.8526  H     
44   H        22.9828   32.5606   22.7718  H     
45   H        24.1737   32.0941   24.9248  H     
46   H        25.2457   31.9217   23.5233  H     
47   H        26.4164   33.1625   25.3150  H     
48   H        25.0842   34.3242   25.4357  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    9 2
     3    2    3 2
     4    3    4 1
     5    3    5 1
     6    4   10 2
     7    5    6 1
     8    6    7 2
     9    6    8 2
    10    6   17 am
    11    9   10 1
    12    9   11 1
    13   10   15 1
    14   11   13 2
    15   11   16 1
    16   12   13 1
    17   12   14 2
    18   12   15 1
    19   13   18 1
    20   18   19 1
    21   19   20 1
    22   20   22 1
    23   20   23 1
    24   21   22 1
    25   21   25 1
    26   23   24 1
    27   24   25 1
    28    1   26 1
    29    2   27 1
    30    4   28 1
    31   16   29 1
    32   16   30 1
    33   16   31 1
    34   17   32 1
    35   17   33 1
    36   18   34 1
    37   18   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   22   41 1
    44   22   42 1
    45   23   43 1
    46   23   44 1
    47   24   45 1
    48   24   46 1
    49   25   47 1
    50   25   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1067
  Crash		| -0.9901
  Polar		| 1.5351
  FragIndex	| 1
  FragRMSD	| 0.943

@<TRIPOS>MOLECULE
BindingDB_50022178
 21 22 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9709   28.4280   19.3505  C     
2    C        21.6936   28.3174   18.7706  C     
3    C        20.9530   29.4742   18.4903  C     
4    C        23.5054   29.7028   19.6442  C     
5    C        22.7805   30.8919   19.3486  C     
6    C        21.4909   30.7390   18.7623  C     
7    O        20.7639   31.8458   18.4404  O     
8    C        21.2322   33.1052   18.6638  C     
9    C        22.4813   33.2792   19.2427  C     
10   C        23.2517   32.2173   19.5850  C     
11   O        20.4495   34.1500   18.3045  O     
12   C        24.5554   32.4490   20.2008  C     
13   O        21.1518   27.1144   18.4616  O     
14   H        23.5174   27.5917   19.5576  H     
15   H        20.0266   29.3942   18.0758  H     
16   H        24.4383   29.7456   20.0609  H     
17   H        22.7935   34.2050   19.3974  H     
18   H        24.5854   31.9835   21.1887  H     
19   H        24.7898   33.5084   20.3336  H     
20   H        25.3450   32.0166   19.5795  H     
21   H        21.8992   26.5761   18.0964  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   13 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    8   11 2
    13    9   10 2
    14   10   12 1
    15    1   14 1
    16    3   15 1
    17    4   16 1
    18    9   17 1
    19   12   18 1
    20   12   19 1
    21   12   20 1
    22   13   21 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.6155
  Crash		| -0.1986
  Polar		| 1.0674
  FragIndex	| 1
  FragRMSD	| 0.144

@<TRIPOS>MOLECULE
BindingDB_50051829
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        20.1541   26.5819   19.8785  S     
2    C        21.6522   30.8526   18.8865  C     
3    C        23.3293   32.5592   19.3676  C     
4    O        20.7867   31.8572   18.5443  O     
5    C        21.1416   33.1705   18.6192  C     
6    C        22.9664   31.1902   19.3137  C     
7    C        22.4225   33.5114   19.0342  C     
8    C        21.2137   29.5138   18.8589  C     
9    O        21.6834   27.1716   19.4516  O     
10   O        19.4254   25.9678   18.4852  O     
11   O        20.2775   25.2918   20.9583  O     
12   C        23.8313   30.1263   19.6650  C     
13   C        22.0689   28.4751   19.2889  C     
14   N        19.1509   27.7831   20.5012  N     
15   O        20.2477   34.1300   18.2914  O     
16   C        23.3948   28.7890   19.6429  C     
17   C        24.6748   32.9758   19.7690  C     
18   H        22.6613   34.4747   19.0602  H     
19   H        20.2673   29.3025   18.5490  H     
20   H        24.7880   30.3116   19.9702  H     
21   H        18.3211   27.5471   20.9377  H     
22   H        19.4360   28.7115   20.4728  H     
23   H        24.0446   28.0511   19.9272  H     
24   H        24.8820   32.6499   20.7901  H     
25   H        24.8287   34.0582   19.7377  H     
26   H        25.4113   32.5288   19.0994  H     
@<TRIPOS>BOND
     1    1    9 1
     2    1   10 2
     3    1   11 2
     4    1   14 am
     5    2    4 1
     6    2    6 2
     7    2    8 1
     8    3    6 1
     9    3    7 2
    10    3   17 1
    11    4    5 1
    12    5    7 1
    13    5   15 2
    14    6   12 1
    15    8   13 2
    16    9   13 1
    17   12   16 2
    18   13   16 1
    19    7   18 1
    20    8   19 1
    21   12   20 1
    22   14   21 1
    23   14   22 1
    24   16   23 1
    25   17   24 1
    26   17   25 1
    27   17   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.0560
  Crash		| -0.3076
  Polar		| 3.2664
  FragIndex	| 1
  FragRMSD	| 1.073

@<TRIPOS>MOLECULE
BindingDB_50300203
 37 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.3180   32.9522   19.5458  C     
2    C        20.9209   32.9236   19.2587  C     
3    C        20.2889   31.7071   18.9229  C     
4    C        23.0387   31.7332   19.5049  C     
5    C        22.3963   30.5102   19.2250  C     
6    C        21.0182   30.5078   18.9027  C     
7    O        20.4231   29.3262   18.5306  O     
8    C        21.1192   28.1479   18.4999  C     
9    C        22.4551   28.1432   18.8660  C     
10   C        23.0642   29.2887   19.2308  C     
11   O        20.5037   27.0160   18.0802  O     
12   O        20.1969   34.0878   19.1758  O     
13   C        19.0433   34.1789   20.0304  C     
14   C        23.0778   34.2219   19.8261  C     
15   O        22.5353   35.3325   19.1098  O     
16   C        23.1922   34.5979   21.3429  C     
17   C        24.1547   33.7798   22.2762  C     
18   C        23.5850   32.4304   22.7973  C     
19   C        25.5822   33.5927   21.6666  C     
20   H        19.3024   31.6934   18.6613  H     
21   H        24.0482   31.7358   19.6866  H     
22   H        22.9592   27.2817   18.8854  H     
23   H        24.0120   29.2479   19.5189  H     
24   H        18.2734   33.4539   19.7459  H     
25   H        18.6265   35.1840   19.9175  H     
26   H        19.3135   34.0358   21.0799  H     
27   H        24.0935   34.1438   19.4198  H     
28   H        21.6509   35.4900   19.4973  H     
29   H        23.5399   35.6361   21.3785  H     
30   H        22.1861   34.5980   21.7874  H     
31   H        24.2894   34.4011   23.1766  H     
32   H        22.6031   32.5823   23.2605  H     
33   H        24.2626   32.0173   23.5540  H     
34   H        23.4863   31.6988   21.9899  H     
35   H        25.5495   32.8953   20.8173  H     
36   H        26.2684   33.1936   22.4306  H     
37   H        25.9730   34.5614   21.3289  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1   14 1
     4    2    3 1
     5    2   12 1
     6    3    6 2
     7    4    5 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    8   11 2
    14    9   10 2
    15   12   13 1
    16   14   15 1
    17   14   16 1
    18   16   17 1
    19   17   18 1
    20   17   19 1
    21    3   20 1
    22    4   21 1
    23    9   22 1
    24   10   23 1
    25   13   24 1
    26   13   25 1
    27   13   26 1
    28   14   27 1
    29   15   28 1
    30   16   29 1
    31   16   30 1
    32   17   31 1
    33   18   32 1
    34   18   33 1
    35   18   34 1
    36   19   35 1
    37   19   36 1
    38   19   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5200
  Crash		| -0.5945
  Polar		| 1.1371
  FragIndex	| 1
  FragRMSD	| 1.277

@<TRIPOS>MOLECULE
BindingDB_50303495
 30 31 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.0190   28.5027   19.3341  C     
2    C        21.7836   28.3542   18.6688  C     
3    C        21.0374   29.4995   18.3301  C     
4    C        23.4861   29.7834   19.6905  C     
5    C        22.7251   30.9319   19.3751  C     
6    C        21.4981   30.7762   18.6902  C     
7    O        20.7683   31.8896   18.3877  O     
8    C        21.1724   33.1461   18.7323  C     
9    C        22.3851   33.3322   19.4247  C     
10   C        23.1203   32.2294   19.7144  C     
11   O        20.3443   34.1459   18.3519  O     
12   C        22.8292   34.6057   19.8037  C     
13   O        22.0810   35.7208   19.5927  O     
14   O        24.0555   34.7757   20.3607  O     
15   C        22.4106   37.0779   19.9153  C     
16   C        22.3717   37.3623   21.4300  C     
17   O        21.3448   27.1082   18.3153  O     
18   C        20.3913   26.5570   19.2428  C     
19   H        23.5784   27.6779   19.5629  H     
20   H        20.1492   29.4046   17.8331  H     
21   H        24.3816   29.8680   20.1770  H     
22   H        23.9813   32.3216   20.2023  H     
23   H        23.3870   37.3356   19.5032  H     
24   H        21.6625   37.7147   19.4318  H     
25   H        21.3665   37.1872   21.8213  H     
26   H        22.6447   38.4040   21.6149  H     
27   H        23.0746   36.7211   21.9610  H     
28   H        20.8168   26.4659   20.2455  H     
29   H        20.1167   25.5602   18.8961  H     
30   H        19.4834   27.1627   19.2848  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   17 1
     5    3    6 2
     6    4    5 2
     7    5    6 1
     8    5   10 1
     9    6    7 1
    10    7    8 1
    11    8    9 1
    12    8   11 2
    13    9   10 2
    14    9   12 1
    15   12   13 1
    16   12   14 2
    17   13   15 1
    18   15   16 1
    19   17   18 1
    20    1   19 1
    21    3   20 1
    22    4   21 1
    23   10   22 1
    24   15   23 1
    25   15   24 1
    26   16   25 1
    27   16   26 1
    28   16   27 1
    29   18   28 1
    30   18   29 1
    31   18   30 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.9135
  Crash		| -0.1293
  Polar		| 1.0978
  FragIndex	| 1
  FragRMSD	| 0.194

@<TRIPOS>MOLECULE
BindingDB_50332024
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9742   28.5200   19.2185  C     
2    C        22.0228   28.4557   18.1697  C     
3    C        21.4155   29.6355   17.6662  C     
4    C        23.2489   29.7662   19.8181  C     
5    C        22.5744   30.9411   19.4313  C     
6    C        21.6377   30.8423   18.3629  C     
7    O        21.0084   32.0304   18.0103  O     
8    C        21.2549   33.2224   18.6241  C     
9    C        22.2027   33.3061   19.6240  C     
10   C        22.8370   32.1784   20.0122  C     
11   O        20.5805   34.3078   18.1602  O     
12   O        21.8115   27.2882   17.5088  O     
13   C        20.7231   29.6590   16.4506  C     
14   O        19.8004   30.4502   16.2714  O     
15   C        21.2641   28.9817   15.2813  C     
16   C        21.2560   26.1758   18.2707  C     
17   H        23.4722   27.6724   19.5201  H     
18   H        23.9760   29.8084   20.5478  H     
19   H        22.4007   34.1623   20.0636  H     
20   H        23.5066   32.2482   20.7357  H     
21   H        22.3292   29.1962   15.1828  H     
22   H        20.7759   29.2597   14.3512  H     
23   H        21.1384   27.9115   15.3953  H     
24   H        21.9420   25.9058   19.0819  H     
25   H        21.2051   25.3590   17.5579  H     
26   H        20.2515   26.4005   18.6832  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 2
     6    3   13 1
     7    4    5 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    8   11 2
    14    9   10 2
    15   12   16 1
    16   13   14 2
    17   13   15 1
    18    1   17 1
    19    4   18 1
    20    9   19 1
    21   10   20 1
    22   15   21 1
    23   15   22 1
    24   15   23 1
    25   16   24 1
    26   16   25 1
    27   16   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.0923
  Crash		| -0.9396
  Polar		| 1.8516
  FragIndex	| 1
  FragRMSD	| 0.587

@<TRIPOS>MOLECULE
BindingDB_50332028
 36 38 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        23.6007   29.2838   19.5246  C     
2    C        22.6912   28.9556   18.4947  C     
3    C        21.8438   29.9536   17.9301  C     
4    C        23.6211   30.5656   20.0867  C     
5    C        22.7335   31.5508   19.6134  C     
6    C        21.8559   31.2388   18.5417  C     
7    O        21.0389   32.2577   18.1059  O     
8    C        21.0223   33.5065   18.6523  C     
9    C        21.8738   33.7906   19.7009  C     
10   C        22.7067   32.8385   20.1631  C     
11   O        20.1582   34.4280   18.1707  O     
12   O        22.6558   27.6537   18.0560  O     
13   C        21.0339   29.6979   16.7992  C     
14   O        20.0486   30.3959   16.5730  O     
15   C        21.3733   28.7524   15.7469  C     
16   C        22.2768   26.6289   19.0074  C     
17   C        20.8374   26.6587   19.3879  C     
18   C        19.9680   25.6053   19.0253  C     
19   C        18.6050   25.6611   19.3549  C     
20   C        18.0977   26.7600   20.0670  C     
21   C        18.9530   27.7927   20.4745  C     
22   C        20.3108   27.7460   20.1277  C     
23   H        24.2392   28.5725   19.8891  H     
24   H        24.2890   30.7672   20.8331  H     
25   H        21.8661   34.6981   20.1134  H     
26   H        23.3036   33.0677   20.9284  H     
27   H        22.4280   28.8465   15.4745  H     
28   H        20.7825   28.9166   14.8424  H     
29   H        21.1798   27.7294   16.0777  H     
30   H        22.5212   25.6771   18.5280  H     
31   H        22.8931   26.6756   19.9131  H     
32   H        20.3183   24.7973   18.5088  H     
33   H        17.9841   24.9055   19.0840  H     
34   H        17.1094   26.8030   20.2931  H     
35   H        18.5900   28.5760   21.0173  H     
36   H        20.9143   28.5159   20.4170  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 2
     6    3   13 1
     7    4    5 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    8   11 2
    14    9   10 2
    15   12   16 1
    16   13   14 2
    17   13   15 1
    18   16   17 1
    19   17   18 2
    20   17   22 1
    21   18   19 1
    22   19   20 2
    23   20   21 1
    24   21   22 2
    25    1   23 1
    26    4   24 1
    27    9   25 1
    28   10   26 1
    29   15   27 1
    30   15   28 1
    31   15   29 1
    32   16   30 1
    33   16   31 1
    34   18   32 1
    35   19   33 1
    36   20   34 1
    37   21   35 1
    38   22   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.9673
  Crash		| -3.3745
  Polar		| 2.0152
  FragIndex	| 1
  FragRMSD	| 0.946

@<TRIPOS>MOLECULE
BindingDB_50332032
 35 36 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        22.9794   28.5408   19.1452  C     
2    C        22.0848   28.5358   18.0558  C     
3    C        21.4636   29.7342   17.6174  C     
4    C        23.2111   29.7204   19.8619  C     
5    C        22.5217   30.9047   19.5184  C     
6    C        21.6484   30.8991   18.3986  C     
7    O        21.0327   32.1053   18.0749  O     
8    C        21.2088   33.2569   18.7878  C     
9    C        22.0851   33.2486   19.8606  C     
10   C        22.7004   32.0971   20.2175  C     
11   O        20.5557   34.3777   18.3763  O     
12   O        21.8462   27.3677   17.3815  O     
13   C        20.7953   29.8141   16.4014  C     
14   O        19.7896   30.5032   16.3070  O     
15   C        21.3871   29.3196   15.1650  C     
16   C        21.5723   26.2184   18.2130  C     
17   C        20.3476   26.3688   19.1514  C     
18   C        19.9712   25.0713   19.9043  C     
19   C        21.1716   30.2489   13.9368  C     
20   H        23.4900   27.6879   19.3759  H     
21   H        23.8841   29.7113   20.6254  H     
22   H        22.2402   34.0832   20.3857  H     
23   H        23.3191   32.1310   20.9969  H     
24   H        22.4786   29.1987   15.2704  H     
25   H        20.9780   28.3262   14.9348  H     
26   H        21.3638   25.3912   17.5309  H     
27   H        22.4579   25.9553   18.7797  H     
28   H        20.5317   27.1603   19.8797  H     
29   H        19.4923   26.6593   18.5424  H     
30   H        19.7970   24.2512   19.1980  H     
31   H        19.0490   25.2367   20.4735  H     
32   H        20.7722   24.7926   20.5998  H     
33   H        20.0992   30.2845   13.6845  H     
34   H        21.7255   29.8639   13.0846  H     
35   H        21.5273   31.2656   14.1568  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    2    3 1
     4    2   12 1
     5    3    6 2
     6    3   13 1
     7    4    5 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    8   11 2
    14    9   10 2
    15   12   16 1
    16   13   14 2
    17   13   15 1
    18   15   19 1
    19   16   17 1
    20   17   18 1
    21    1   20 1
    22    4   21 1
    23    9   22 1
    24   10   23 1
    25   15   24 1
    26   15   25 1
    27   16   26 1
    28   16   27 1
    29   17   28 1
    30   17   29 1
    31   18   30 1
    32   18   31 1
    33   18   32 1
    34   19   33 1
    35   19   34 1
    36   19   35 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7465
  Crash		| -1.3629
  Polar		| 1.6033
  FragIndex	| 1
  FragRMSD	| 0.677

@<TRIPOS>MOLECULE
BindingDB_50332034
 26 27 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        21.8766   28.3852   19.2952  C     
2    C        21.1314   28.5529   18.1037  C     
3    C        20.8714   29.8459   17.6112  C     
4    C        22.4250   29.5147   19.9437  C     
5    C        22.1817   30.8131   19.4453  C     
6    C        21.3756   30.9744   18.2869  C     
7    O        21.1053   32.2485   17.8406  O     
8    C        21.6141   33.3497   18.4701  C     
9    C        22.4245   33.1931   19.5838  C     
10   C        22.6896   31.9594   20.0527  C     
11   O        21.3224   34.5831   18.0036  O     
12   O        20.6927   27.4640   17.4165  O     
13   C        22.0058   27.1303   19.8598  C     
14   O        23.1274   26.6295   19.9263  O     
15   C        20.8863   26.4600   20.5100  C     
16   C        20.1000   25.5262   19.5533  C     
17   H        20.3214   29.9654   16.7590  H     
18   H        22.9740   29.4023   20.8017  H     
19   H        22.8126   33.9861   20.0318  H     
20   H        23.2636   31.8674   20.8584  H     
21   H        21.4353   27.2550   16.8094  H     
22   H        21.2525   25.8769   21.3582  H     
23   H        20.1835   27.1986   20.9206  H     
24   H        19.4820   26.1329   18.8765  H     
25   H        19.4442   24.8706   20.1414  H     
26   H        20.7804   24.9026   18.9596  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    4 1
     3    1   13 1
     4    2    3 1
     5    2   12 1
     6    3    6 2
     7    4    5 2
     8    5    6 1
     9    5   10 1
    10    6    7 1
    11    7    8 1
    12    8    9 1
    13    8   11 2
    14    9   10 2
    15   13   14 2
    16   13   15 1
    17   15   16 1
    18    3   17 1
    19    4   18 1
    20    9   19 1
    21   10   20 1
    22   12   21 1
    23   15   22 1
    24   15   23 1
    25   16   24 1
    26   16   25 1
    27   16   26 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.9436
  Crash		| -1.7141
  Polar		| 1.5232
  FragIndex	| 1
  FragRMSD	| 0.832