@<TRIPOS>MOLECULE
BindingDB_16654
 33 34 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.7316    4.2054   16.1849  C     
2    C        17.1302    4.1439   16.0210  C     
3    C        17.8152    5.1837   15.3694  C     
4    C        17.1044    6.2984   14.8656  C     
5    C        15.7059    6.3507   15.0077  C     
6    C        15.0194    5.3009   15.6453  C     
7    S        14.9324    2.9639   17.0927  S     
8    O        15.2454    1.5841   16.3654  O     
9    O        15.5007    2.8431   18.5778  O     
10   N        13.2582    3.0230   17.0825  N     
11   N        17.7431    7.3539   14.3076  N     
12   O        18.6584    6.3265   12.5655  O     
13   C        18.5026    7.3442   13.2213  C     
14   N        19.0771    8.4323   12.7396  N     
15   C        19.2081    9.6491   13.3494  C     
16   C        19.6569    9.7697   14.6872  C     
17   C        18.9814   10.8268   12.6022  C     
18   C        19.1464   12.0936   13.1887  C     
19   C        19.5941   12.2019   14.5164  C     
20   C        19.8418   11.0397   15.2712  C     
21   H        17.6667    3.3624   16.4066  H     
22   H        18.8355    5.1466   15.2963  H     
23   H        15.1762    7.1463   14.6493  H     
24   H        13.9974    5.3593   15.7434  H     
25   H        12.7810    2.2794   16.6964  H     
26   H        12.8224    3.8812   17.1679  H     
27   H        17.5312    8.2240   14.6808  H     
28   H        19.4453    8.3683   11.8430  H     
29   H        19.8874    8.9379   15.2364  H     
30   H        18.6760   10.7600   11.6282  H     
31   H        18.9502   12.9316   12.6486  H     
32   H        19.7201   13.1244   14.9410  H     
33   H        20.1696   11.1156   16.2372  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    7    9 2
    11    7   10 am
    12   11   13 am
    13   12   13 2
    14   13   14 am
    15   14   15 1
    16   15   16 1
    17   15   17 2
    18   16   20 2
    19   17   18 1
    20   18   19 2
    21   19   20 1
    22    2   21 1
    23    3   22 1
    24    5   23 1
    25    6   24 1
    26   10   25 1
    27   10   26 1
    28   11   27 1
    29   14   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   19   32 1
    34   20   33 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7409
  Crash		| -1.3207
  Polar		| 2.0847
  FragIndex	| 1
  FragRMSD	| 1.167

@<TRIPOS>MOLECULE
BindingDB_16656
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.5864    9.8560   12.5977  C     
2    C        19.9379   10.9185   13.2590  C     
3    C        20.6583   11.7576   14.1269  C     
4    C        22.0427   11.5662   14.3427  C     
5    C        22.6875   10.4999   13.6724  C     
6    C        21.9659    9.6524   12.8090  C     
7    S        19.6881    8.7991   11.5463  S     
8    O        20.1546    7.3122   11.8639  O     
9    O        18.1091    8.8788   11.7173  O     
10   N        20.0682    9.0396    9.9304  N     
11   C        22.7869   12.4777   15.2565  C     
12   N        22.7813   14.9712   15.4440  N     
13   C        23.1134   13.8593   14.6075  C     
14   C        21.5645   15.3087   15.8492  C     
15   N        21.3178   16.3298   16.6525  N     
16   O        20.5804   14.6703   15.4966  O     
17   C        22.2332   17.1989   17.1583  C     
18   C        22.9033   16.8942   18.3613  C     
19   C        22.4678   18.4409   16.5285  C     
20   C        23.3552   19.3716   17.1024  C     
21   C        24.0084   19.0674   18.3113  C     
22   C        23.7843   17.8290   18.9392  C     
23   H        18.9399   11.0869   13.1202  H     
24   H        20.1587   12.5049   14.6098  H     
25   H        23.6879   10.3312   13.8052  H     
26   H        22.4517    8.8850   12.3381  H     
27   H        20.2705    8.2812    9.3608  H     
28   H        20.0965    9.9382    9.5682  H     
29   H        22.1903   12.6115   16.1653  H     
30   H        23.7242   12.0128   15.5792  H     
31   H        23.5147   15.5392   15.7273  H     
32   H        24.1877   13.9065   14.4065  H     
33   H        22.6071   13.9864   13.6474  H     
34   H        20.3899   16.4770   16.9004  H     
35   H        22.7386   16.0040   18.8338  H     
36   H        21.9881   18.6750   15.6556  H     
37   H        23.5148   20.2735   16.6482  H     
38   H        24.6400   19.7523   18.7360  H     
39   H        24.2523   17.6157   19.8232  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    7    9 2
    11    7   10 am
    12   11   13 1
    13   12   13 1
    14   12   14 am
    15   14   15 am
    16   14   16 2
    17   15   17 1
    18   17   18 1
    19   17   19 2
    20   18   22 2
    21   19   20 1
    22   20   21 2
    23   21   22 1
    24    2   23 1
    25    3   24 1
    26    5   25 1
    27    6   26 1
    28   10   27 1
    29   10   28 1
    30   11   29 1
    31   11   30 1
    32   12   31 1
    33   13   32 1
    34   13   33 1
    35   15   34 1
    36   18   35 1
    37   19   36 1
    38   20   37 1
    39   21   38 1
    40   22   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.1286
  Crash		| -0.6234
  Polar		| 1.1319
  FragIndex	| 1
  FragRMSD	| 1.156

@<TRIPOS>MOLECULE
BindingDB_16663
 45 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.8675    5.3709   10.7890  C     
2    C        18.8898    4.4200   10.9720  C     
3    C        18.7396    3.3927   11.9211  C     
4    C        17.5595    3.2680   12.6988  C     
5    C        16.5505    4.2459   12.5138  C     
6    C        16.7007    5.2802   11.5717  C     
7    S        18.0332    6.6353    9.6030  S     
8    O        17.4620    6.0168    8.2531  O     
9    O        17.1346    7.9145    9.8949  O     
10   N        19.6193    7.0897    9.2733  N     
11   C        17.4959    2.1385   13.6800  C     
12   C        16.1466    1.5435   14.1901  C     
13   N        16.0286    1.4539   15.6136  N     
14   C        15.8912    4.2386   15.9570  C     
15   C        17.2713    4.4903   15.8324  C     
16   C        17.7246    5.6436   15.1736  C     
17   C        16.8057    6.5752   14.6335  C     
18   C        15.4241    6.3513   14.8321  C     
19   C        14.9664    5.1876   15.4790  C     
20   S        15.3785    2.6930   16.5589  S     
21   O        13.8172    2.5357   16.8138  O     
22   O        16.0775    2.5346   17.9764  O     
23   N        17.1591    7.6995   13.9395  N     
24   C        18.3807    9.2581   12.6192  C     
25   C        18.2649    7.9638   13.2533  C     
26   O        19.1658    7.1492   13.0936  O     
27   H        19.7489    4.4672   10.4186  H     
28   H        19.5051    2.7206   12.0331  H     
29   H        15.7003    4.2426   13.0718  H     
30   H        15.9540    5.9703   11.4651  H     
31   H        19.9809    6.9782    8.3789  H     
32   H        20.1678    7.4811    9.9714  H     
33   H        18.0410    1.3039   13.2270  H     
34   H        18.0787    2.4559   14.5439  H     
35   H        15.2980    2.0791   13.7847  H     
36   H        16.0573    0.5244   13.8135  H     
37   H        16.4866    0.7281   16.0745  H     
38   H        17.9578    3.8194   16.1881  H     
39   H        18.7315    5.7896   15.0972  H     
40   H        14.7362    7.0146   14.4639  H     
41   H        13.9611    5.0225   15.5618  H     
42   H        16.4741    8.3859   13.8917  H     
43   H        17.5247    9.4341   11.9671  H     
44   H        19.2905    9.3350   12.0204  H     
45   H        18.4075   10.0361   13.3830  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 2
     3    1    7 1
     4    2    3 2
     5    3    4 1
     6    4    5 2
     7    4   11 1
     8    5    6 1
     9    7    8 2
    10    7    9 2
    11    7   10 am
    12   11   12 1
    13   12   13 1
    14   13   20 1
    15   14   15 2
    16   14   19 1
    17   14   20 1
    18   15   16 1
    19   16   17 2
    20   17   18 1
    21   17   23 1
    22   18   19 2
    23   20   21 2
    24   20   22 2
    25   23   25 am
    26   24   25 1
    27   25   26 2
    28    2   27 1
    29    3   28 1
    30    5   29 1
    31    6   30 1
    32   10   31 1
    33   10   32 1
    34   11   33 1
    35   11   34 1
    36   12   35 1
    37   12   36 1
    38   13   37 1
    39   15   38 1
    40   16   39 1
    41   18   40 1
    42   19   41 1
    43   23   42 1
    44   24   43 1
    45   24   44 1
    46   24   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 0.8880
  Crash		| -4.0423
  Polar		| 2.1383
  FragIndex	| 1
  FragRMSD	| 0.801

@<TRIPOS>MOLECULE
BindingDB_50211825
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.6459    5.8262   13.8273  C     
2    C        15.9802    6.2871   14.9925  C     
3    C        15.3103    5.3716   15.8475  C     
4    C        15.4158    3.9823   15.5987  C     
5    C        15.9464    3.5519   14.3683  C     
6    C        16.4881    4.4708   13.4449  C     
7    S        14.9996    2.7687   16.7915  S     
8    N        13.5183    2.9246   17.5610  N     
9    O        15.1278    1.2758   16.2649  O     
10   O        16.0883    2.8561   17.9480  O     
11   S        16.8219    3.9046   11.8263  S     
12   N        15.8785    2.5935   11.3329  N     
13   O        16.5203    4.9960   10.6985  O     
14   O        18.3029    3.4356   11.4957  O     
15   Cl       14.3519    5.9348   17.1339  Cl    
16   Cl       16.0789    7.9319   15.4086  Cl    
17   N        17.4232    6.7015   13.1064  N     
18   C        18.6575    6.4618   12.6646  C     
19   N        19.4028    7.3411   12.0091  N     
20   O        19.1914    5.3780   12.8455  O     
21   S        19.0924    8.9765   11.7313  S     
22   C        20.1033   10.0253   12.6889  C     
23   O        19.4467    9.2237   10.2047  O     
24   O        17.5422    9.3173   11.8348  O     
25   C        19.6372   11.2714   13.1672  C     
26   C        20.4852   12.1044   13.9221  C     
27   C        21.8110   11.7095   14.2142  C     
28   C        22.2808   10.4768   13.7059  C     
29   C        21.4324    9.6399   12.9608  C     
30   C        22.6755   12.5821   15.0395  C     
31   H        15.9368    2.5556   14.1341  H     
32   H        13.4845    2.9358   18.5295  H     
33   H        12.6965    2.8545   17.0549  H     
34   H        16.1456    1.6939   11.5761  H     
35   H        15.1330    2.7312   10.7242  H     
36   H        17.0969    7.6112   13.0469  H     
37   H        20.2676    7.0253   11.7008  H     
38   H        18.6876   11.5885   12.9524  H     
39   H        20.1280   13.0047   14.2562  H     
40   H        23.2442   10.1768   13.8771  H     
41   H        21.7980    8.7535   12.6036  H     
42   H        22.8025   13.5489   14.5518  H     
43   H        23.6681   12.1533   15.1897  H     
44   H        22.2137   12.7338   16.0145  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1   17 1
     4    2    3 1
     5    2   16 1
     6    3    4 2
     7    3   15 1
     8    4    5 1
     9    4    7 1
    10    5    6 2
    11    6   11 1
    12    7    8 am
    13    7    9 2
    14    7   10 2
    15   11   12 am
    16   11   13 2
    17   11   14 2
    18   17   18 am
    19   18   19 am
    20   18   20 2
    21   19   21 1
    22   21   22 1
    23   21   23 2
    24   21   24 2
    25   22   25 2
    26   22   29 1
    27   25   26 1
    28   26   27 2
    29   27   28 1
    30   27   30 1
    31   28   29 2
    32    5   31 1
    33    8   32 1
    34    8   33 1
    35   12   34 1
    36   12   35 1
    37   17   36 1
    38   19   37 1
    39   25   38 1
    40   26   39 1
    41   28   40 1
    42   29   41 1
    43   30   42 1
    44   30   43 1
    45   30   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 1.7870
  Crash		| -3.7444
  Polar		| 3.5305
  FragIndex	| 1
  FragRMSD	| 1.367

@<TRIPOS>MOLECULE
BindingDB_50334343
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0378    4.2036   15.9346  C     
2    C        17.6024    5.2588   15.1954  C     
3    C        16.7954    6.3080   14.6891  C     
4    C        15.4073    6.2624   14.9472  C     
5    C        14.8376    5.2199   15.6969  C     
6    C        15.6510    4.1804   16.1893  C     
7    S        14.9623    2.8726   17.1146  S     
8    N        13.2863    2.7957   17.1019  N     
9    O        15.3687    1.5329   16.3694  O     
10   O        15.4991    2.8262   18.6081  O     
11   N        17.2131    7.3761   13.9445  N     
12   C        18.4235    7.7592   13.5621  C     
13   N        18.4788    8.8651   12.8354  N     
14   O        19.4497    7.1745   13.8715  O     
15   C        19.6389    9.4802   12.2639  C     
16   C        20.0341   10.6629   13.0677  C     
17   C        20.6050   10.4744   14.3506  C     
18   C        21.0225   11.5764   15.1165  C     
19   C        20.8635   12.8796   14.6135  C     
20   C        20.2883   13.0775   13.3460  C     
21   C        19.8738   11.9761   12.5763  C     
22   H        17.6410    3.4547   16.2830  H     
23   H        18.6071    5.2346   15.0340  H     
24   H        14.7885    6.9940   14.5907  H     
25   H        13.8329    5.2206   15.8769  H     
26   H        12.8550    1.9274   17.1459  H     
27   H        12.7539    3.6077   17.0555  H     
28   H        16.4962    7.9582   13.6430  H     
29   H        17.6393    9.3324   12.6912  H     
30   H        20.4854    8.7912   12.1807  H     
31   H        19.3640    9.7696   11.2447  H     
32   H        20.7445    9.5309   14.7285  H     
33   H        21.4524   11.4320   16.0364  H     
34   H        21.1764   13.6822   15.1656  H     
35   H        20.1796   14.0225   12.9778  H     
36   H        19.4646   12.1328   11.6553  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 1
    17   16   17 2
    18   16   21 1
    19   17   18 1
    20   18   19 2
    21   19   20 1
    22   20   21 2
    23    1   22 1
    24    2   23 1
    25    4   24 1
    26    5   25 1
    27    8   26 1
    28    8   27 1
    29   11   28 1
    30   13   29 1
    31   15   30 1
    32   15   31 1
    33   17   32 1
    34   18   33 1
    35   19   34 1
    36   20   35 1
    37   21   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.6419
  Crash		| -0.8533
  Polar		| 1.8426
  FragIndex	| 1
  FragRMSD	| 1.046

@<TRIPOS>MOLECULE
BindingDB_50334345
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.1622    4.1936   15.8881  C     
2    C        17.6914    5.2636   15.1426  C     
3    C        16.8559    6.2835   14.6164  C     
4    C        15.4669    6.1810   14.8696  C     
5    C        14.9310    5.1151   15.6267  C     
6    C        15.7796    4.1174   16.1381  C     
7    S        15.1635    2.7870   17.0700  S     
8    N        13.5605    2.7588   17.5638  N     
9    O        15.3062    1.5016   16.1498  O     
10   O        16.1246    2.4330   18.2843  O     
11   N        17.2709    7.3773   13.8819  N     
12   C        18.4861    7.7826   13.5388  C     
13   N        18.5757    8.8966   12.8183  N     
14   O        19.4972    7.1597   13.8327  O     
15   C        19.7346    9.5205   12.4426  C     
16   C        20.8667    9.5791   13.2915  C     
17   C        22.0712   10.1457   12.8478  C     
18   C        22.1596   10.6862   11.5456  C     
19   C        21.0244   10.6608   10.7074  C     
20   C        19.8152   10.1001   11.1603  C     
21   C        23.2761   11.2108   11.1272  C     
22   N        24.2573   11.6796   10.7566  N     
23   H        17.7988    3.4771   16.2506  H     
24   H        18.6986    5.2658   14.9975  H     
25   H        14.8239    6.8875   14.5054  H     
26   H        13.9264    5.0794   15.8044  H     
27   H        12.9116    2.2491   17.0495  H     
28   H        13.3259    3.1050   18.4395  H     
29   H        16.5558    7.9689   13.5994  H     
30   H        17.7429    9.2586   12.4630  H     
31   H        20.8183    9.2091   14.2450  H     
32   H        22.8791   10.1526   13.4797  H     
33   H        21.0708   11.0369    9.7560  H     
34   H        19.0075   10.0813   10.5346  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   18   21 1
    22   19   20 2
    23   21   22 3
    24    1   23 1
    25    2   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    8   28 1
    30   11   29 1
    31   13   30 1
    32   16   31 1
    33   17   32 1
    34   19   33 1
    35   20   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.2608
  Crash		| -1.2243
  Polar		| 2.3785
  FragIndex	| 1
  FragRMSD	| 1.082

@<TRIPOS>MOLECULE
BindingDB_50334346
 34 35 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.1253    4.1189   15.9483  C     
2    C        17.6872    5.1442   15.1669  C     
3    C        16.8784    6.1643   14.6076  C     
4    C        15.4844    6.1118   14.8486  C     
5    C        14.9183    5.0931   15.6350  C     
6    C        15.7367    4.0835   16.1828  C     
7    S        15.0802    2.8027   17.1504  S     
8    N        13.4054    2.7459   17.2685  N     
9    O        15.3854    1.4920   16.3136  O     
10   O        15.8368    2.6055   18.5349  O     
11   N        17.3310    7.1944   13.8166  N     
12   C        18.5573    7.6285   13.5682  C     
13   N        18.6622    8.6652   12.7454  N     
14   O        19.5540    7.1224   14.0566  O     
15   C        19.8223    9.2863   12.3613  C     
16   C        20.0675    9.3915   10.9763  C     
17   C        21.2618    9.9568   10.4972  C     
18   C        22.2157   10.4542   11.3988  C     
19   C        21.9681   10.4076   12.7804  C     
20   C        20.7784    9.8235   13.2754  C     
21   C        20.5794    9.8543   14.5655  C     
22   N        20.4024    9.8759   15.6989  N     
23   H        17.7402    3.4018   16.3408  H     
24   H        18.6939    5.1226   15.0158  H     
25   H        14.8644    6.8289   14.4648  H     
26   H        13.9101    5.0915   15.8068  H     
27   H        12.9454    1.9391   16.9908  H     
28   H        12.9070    3.5743   17.3330  H     
29   H        16.6294    7.7164   13.3916  H     
30   H        17.8464    8.9467   12.2893  H     
31   H        19.3847    9.0265   10.3061  H     
32   H        21.4403    9.9973    9.4942  H     
33   H        23.0856   10.8629   11.0499  H     
34   H        22.6749   10.7881   13.4171  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   19   20 2
    22   20   21 1
    23   21   22 3
    24    1   23 1
    25    2   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    8   28 1
    30   11   29 1
    31   13   30 1
    32   16   31 1
    33   17   32 1
    34   18   33 1
    35   19   34 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.4781
  Crash		| -0.9079
  Polar		| 2.0219
  FragIndex	| 1
  FragRMSD	| 1.040

@<TRIPOS>MOLECULE
BindingDB_50334353
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.1055    4.1078   15.8610  C     
2    C        17.6834    5.1278   15.0814  C     
3    C        16.8998    6.1939   14.5690  C     
4    C        15.5147    6.2009   14.8746  C     
5    C        14.9339    5.1845   15.6544  C     
6    C        15.7257    4.1295   16.1500  C     
7    S        15.0337    2.8597   17.1116  S     
8    N        13.3668    2.8551   17.2866  N     
9    O        15.2828    1.5450   16.2533  O     
10   O        15.7979    2.6445   18.4913  O     
11   N        17.3571    7.2551   13.8324  N     
12   C        18.5245    7.4902   13.2418  C     
13   N        18.8176    8.6170   12.6099  N     
14   O        19.4510    6.6946   13.2846  O     
15   C        18.0543    9.7166   12.3305  C     
16   C        16.6905    9.6628   11.9526  C     
17   C        15.9854   10.8291   11.5852  C     
18   C        16.6590   12.0692   11.6020  C     
19   C        18.0193   12.1552   11.9726  C     
20   C        18.7081   10.9689   12.3135  C     
21   C        14.5615   10.7425   11.1813  C     
22   C        18.6815   13.4808   12.0000  C     
23   H        17.6979    3.3566   16.2196  H     
24   H        18.6894    5.0774   14.9159  H     
25   H        14.9183    6.9560   14.5247  H     
26   H        13.9306    5.2278   15.8599  H     
27   H        12.8792    2.0229   17.1733  H     
28   H        12.8784    3.6947   17.3190  H     
29   H        16.7090    7.9655   13.7363  H     
30   H        19.7513    8.7000   12.3513  H     
31   H        16.2163    8.7606   11.9012  H     
32   H        16.1574   12.9260   11.3450  H     
33   H        19.6976   11.0211   12.5645  H     
34   H        14.4621   10.0953   10.3067  H     
35   H        14.1464   11.7210   10.9260  H     
36   H        13.9706   10.3282   12.0008  H     
37   H        18.6386   13.9396   11.0087  H     
38   H        19.7303   13.4100   12.2986  H     
39   H        18.1668   14.1320   12.7119  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   17   21 1
    21   18   19 1
    22   19   20 2
    23   19   22 1
    24    1   23 1
    25    2   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    8   28 1
    30   11   29 1
    31   13   30 1
    32   16   31 1
    33   18   32 1
    34   20   33 1
    35   21   34 1
    36   21   35 1
    37   21   36 1
    38   22   37 1
    39   22   38 1
    40   22   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.1912
  Crash		| -1.1407
  Polar		| 2.1291
  FragIndex	| 1
  FragRMSD	| 1.046

@<TRIPOS>MOLECULE
BindingDB_50334360
 38 39 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0926    4.1315   15.7992  C     
2    C        17.6177    5.1537   14.9897  C     
3    C        16.7895    6.1978   14.5018  C     
4    C        15.4067    6.1403   14.7976  C     
5    C        14.8798    5.1126   15.6048  C     
6    C        15.7238    4.1056   16.1195  C     
7    S        15.1223    2.8139   17.1075  S     
8    N        13.4708    2.7440   17.3729  N     
9    O        15.3701    1.5198   16.2222  O     
10   O        15.9630    2.5970   18.4402  O     
11   N        17.2173    7.2644   13.7453  N     
12   C        18.4316    7.7734   13.5975  C     
13   N        18.5453    8.8365   12.8072  N     
14   O        19.3877    7.2975   14.1840  O     
15   C        19.6444    9.5867   12.4576  C     
16   C        20.9466    9.4765   12.9994  C     
17   C        21.9996   10.2930   12.5490  C     
18   C        21.7965   11.2698   11.5440  C     
19   C        20.4848   11.3945   11.0196  C     
20   C        19.4384   10.5661   11.4646  C     
21   C        22.8612   12.0748   11.1046  C     
22   O        24.0169   11.6826   11.2314  O     
23   C        22.6818   13.3974   10.5268  C     
24   H        17.7220    3.3981   16.1429  H     
25   H        18.6067    5.1011   14.7497  H     
26   H        14.7764    6.8574   14.4339  H     
27   H        13.8806    5.1102   15.8138  H     
28   H        12.9938    1.9272   17.1555  H     
29   H        12.9722    3.5646   17.4947  H     
30   H        16.5058    7.7601   13.2971  H     
31   H        17.7181    9.1207   12.3919  H     
32   H        21.1660    8.8148   13.7373  H     
33   H        22.9185   10.1766   12.9853  H     
34   H        20.2720   12.0793   10.2916  H     
35   H        18.5094   10.6808   11.0437  H     
36   H        22.1455   13.3233    9.5808  H     
37   H        23.6432   13.8912   10.3297  H     
38   H        22.1166   14.0242   11.2175  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   18   21 1
    22   19   20 2
    23   21   22 2
    24   21   23 1
    25    1   24 1
    26    2   25 1
    27    4   26 1
    28    5   27 1
    29    8   28 1
    30    8   29 1
    31   11   30 1
    32   13   31 1
    33   16   32 1
    34   17   33 1
    35   19   34 1
    36   20   35 1
    37   23   36 1
    38   23   37 1
    39   23   38 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.5622
  Crash		| -0.7932
  Polar		| 2.1753
  FragIndex	| 1
  FragRMSD	| 1.060

@<TRIPOS>MOLECULE
BindingDB_50334362
 42 43 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0020    4.1122   15.8720  C     
2    C        17.5984    5.1374   15.1162  C     
3    C        16.8458    6.2569   14.6844  C     
4    C        15.4701    6.2976   15.0130  C     
5    C        14.8681    5.2741   15.7695  C     
6    C        15.6325    4.1675   16.1955  C     
7    S        14.9238    2.8703   17.1222  S     
8    N        13.2493    2.8276   17.1185  N     
9    O        15.3344    1.5130   16.3975  O     
10   O        15.4763    2.8724   18.6142  O     
11   N        17.3109    7.2970   13.9214  N     
12   C        18.5489    7.6476   13.5767  C     
13   N        18.8195    8.6725   12.7807  N     
14   O        19.5422    7.1101   14.0405  O     
15   C        17.9618    9.4840   12.1091  C     
16   C        16.8685    9.0123   11.3465  C     
17   C        16.0050    9.9042   10.6765  C     
18   C        16.2305   11.3055   10.7238  C     
19   C        17.3696   11.7709   11.4332  C     
20   C        18.2231   10.8720   12.1023  C     
21   C        15.3406   12.3166   10.0465  C     
22   C        14.2152   11.7180    9.1429  C     
23   C        14.7250   13.3071   11.0911  C     
24   H        17.5730    3.3171   16.1746  H     
25   H        18.5842    5.0433   14.8785  H     
26   H        14.8877    7.0859   14.7141  H     
27   H        13.8734    5.3384   16.0015  H     
28   H        12.7989    2.0496   17.5102  H     
29   H        12.7506    3.6521   16.9595  H     
30   H        16.6186    7.8867   13.5913  H     
31   H        19.7493    8.9379   12.7216  H     
32   H        16.6760    8.0135   11.2544  H     
33   H        15.2130    9.5250   10.1385  H     
34   H        17.5894   12.7792   11.4749  H     
35   H        19.0299   11.2396   12.6137  H     
36   H        15.9696   12.9115    9.3698  H     
37   H        14.6434   11.0001    8.4349  H     
38   H        13.6999   12.5146    8.5780  H     
39   H        13.4670   11.1999    9.7533  H     
40   H        14.1798   12.7505   11.8696  H     
41   H        14.0362   14.0109   10.5993  H     
42   H        15.5180   13.8962   11.5751  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   18   21 1
    22   19   20 2
    23   21   22 1
    24   21   23 1
    25    1   24 1
    26    2   25 1
    27    4   26 1
    28    5   27 1
    29    8   28 1
    30    8   29 1
    31   11   30 1
    32   13   31 1
    33   16   32 1
    34   17   33 1
    35   19   34 1
    36   20   35 1
    37   21   36 1
    38   22   37 1
    39   22   38 1
    40   22   39 1
    41   23   40 1
    42   23   41 1
    43   23   42 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5804
  Crash		| -1.3585
  Polar		| 1.8330
  FragIndex	| 1
  FragRMSD	| 1.043

@<TRIPOS>MOLECULE
BindingDB_50334363
 45 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.1766    4.3118   15.6975  C     
2    C        17.7617    5.3581   14.9661  C     
3    C        16.9818    6.4208   14.4432  C     
4    C        15.5915    6.4138   14.7346  C     
5    C        15.0084    5.3787   15.4917  C     
6    C        15.7969    4.3150   15.9775  C     
7    S        15.1008    3.0120   16.9016  S     
8    N        13.4847    3.1782   17.3093  N     
9    O        15.1808    1.7192   15.9866  O     
10   O        15.9696    2.7495   18.2081  O     
11   N        17.4504    7.4917   13.7143  N     
12   C        18.6079    7.6562   13.0681  C     
13   N        18.9728    8.7799   12.4660  N     
14   O        19.4646    6.7896   13.0077  O     
15   C        18.2888    9.9370   12.2406  C     
16   C        18.9504   11.1445   12.5444  C     
17   C        18.3727   12.3846   12.2205  C     
18   C        17.1303   12.4508   11.5459  C     
19   C        16.4834   11.2355   11.2162  C     
20   C        17.0436    9.9927   11.5761  C     
21   C        16.5419   13.7703   11.1660  C     
22   C        15.0105   13.7238   10.8882  C     
23   C        14.4135   15.1159   10.5399  C     
24   C        12.8770   15.1756   10.6795  C     
25   H        17.7711    3.5510   16.0362  H     
26   H        18.7706    5.3285   14.8550  H     
27   H        14.9926    7.1668   14.3886  H     
28   H        14.0050    5.4010   15.6756  H     
29   H        13.0506    2.4704   17.8098  H     
30   H        13.0360    4.0291   17.1727  H     
31   H        16.8475    8.2427   13.6605  H     
32   H        19.9030    8.8047   12.1808  H     
33   H        19.8644   11.1266   13.0027  H     
34   H        18.8835   13.2379   12.4561  H     
35   H        15.6046   11.2445   10.6952  H     
36   H        16.5677    9.1313   11.2989  H     
37   H        16.7350   14.5066   11.9522  H     
38   H        17.0477   14.1326   10.2650  H     
39   H        14.8329   13.0316   10.0578  H     
40   H        14.4849   13.3367   11.7641  H     
41   H        14.8548   15.8611   11.2082  H     
42   H        14.6761   15.3859    9.5135  H     
43   H        12.4078   14.5260    9.9384  H     
44   H        12.5308   16.1964   10.5144  H     
45   H        12.5672   14.8600   11.6752  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   18   21 1
    22   19   20 2
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26    1   25 1
    27    2   26 1
    28    4   27 1
    29    5   28 1
    30    8   29 1
    31    8   30 1
    32   11   31 1
    33   13   32 1
    34   16   33 1
    35   17   34 1
    36   19   35 1
    37   20   36 1
    38   21   37 1
    39   21   38 1
    40   22   39 1
    41   22   40 1
    42   23   41 1
    43   23   42 1
    44   24   43 1
    45   24   44 1
    46   24   45 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6156
  Crash		| -1.5035
  Polar		| 2.6479
  FragIndex	| 1
  FragRMSD	| 1.145

@<TRIPOS>MOLECULE
BindingDB_50334365
 57 58 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        17.0278    4.1931   15.9916  C     
2    C        17.5736    5.2396   15.2257  C     
3    C        16.7420    6.2160   14.6331  C     
4    C        15.3467    6.1501   14.8903  C     
5    C        14.8028    5.1083   15.6679  C     
6    C        15.6355    4.1022   16.2051  C     
7    S        14.9579    2.7773   17.1271  S     
8    N        15.6897    1.3412   16.6780  N     
9    O        15.3493    3.0694   18.6423  O     
10   O        13.3744    2.6837   16.9913  O     
11   N        17.1556    7.2564   13.8451  N     
12   C        18.2972    7.4740   13.1969  C     
13   N        18.5155    8.5505   12.4488  N     
14   O        19.2491    6.7165   13.2873  O     
15   C        17.6616    9.5730   12.1265  C     
16   C        18.1981   10.8770   12.0796  C     
17   C        17.3794   11.9793   11.7682  C     
18   C        16.0084   11.8094   11.4450  C     
19   C        15.4818   10.4942   11.4697  C     
20   C        16.3011    9.3924   11.7809  C     
21   C        15.1267   12.9857   11.1890  C     
22   C        14.7424   13.2232    9.6994  C     
23   C        13.8393   14.4795    9.5460  C     
24   C        12.6800   14.3079    8.5202  C     
25   C        11.3461   15.0766    8.8154  C     
26   C        11.4210   16.5681    9.2673  C     
27   C        11.0323   16.8203   10.7594  C     
28   C        11.7854   18.0093   11.3968  C     
29   H        17.6462    3.4821   16.4019  H     
30   H        18.5889    5.2696   15.1256  H     
31   H        14.7191    6.8566   14.4979  H     
32   H        13.7859    5.0909   15.8280  H     
33   H        15.9994    0.7382   17.3793  H     
34   H        16.0751    1.2837   15.7820  H     
35   H        16.4769    7.9323   13.7003  H     
36   H        19.4258    8.6609   12.1275  H     
37   H        19.1847   11.0431   12.3060  H     
38   H        17.7922   12.9168   11.7836  H     
39   H        14.4928   10.3287   11.2625  H     
40   H        15.8956    8.4529   11.7405  H     
41   H        14.2138   12.8299   11.7741  H     
42   H        15.6085   13.8928   11.5777  H     
43   H        15.6546   13.3494    9.1051  H     
44   H        14.2039   12.3498    9.3351  H     
45   H        13.4171   14.7183   10.5208  H     
46   H        14.4735   15.3195    9.2296  H     
47   H        13.0603   14.6097    7.5311  H     
48   H        12.4352   13.2423    8.4435  H     
49   H        10.7614   15.0408    7.8874  H     
50   H        10.7750   14.5071    9.5524  H     
51   H        12.4166   16.9562    9.0556  H     
52   H        10.7234   17.1423    8.6520  H     
53   H         9.9528   17.0205   10.8157  H     
54   H        11.2223   15.9264   11.3630  H     
55   H        12.8600   17.8227   11.3815  H     
56   H        11.4655   18.1278   12.4349  H     
57   H        11.5697   18.9305   10.8543  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3   11 1
     6    4    5 1
     7    5    6 2
     8    6    7 1
     9    7    8 am
    10    7    9 2
    11    7   10 2
    12   11   12 am
    13   12   13 am
    14   12   14 2
    15   13   15 1
    16   15   16 2
    17   15   20 1
    18   16   17 1
    19   17   18 2
    20   18   19 1
    21   18   21 1
    22   19   20 2
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   26   27 1
    29   27   28 1
    30    1   29 1
    31    2   30 1
    32    4   31 1
    33    5   32 1
    34    8   33 1
    35    8   34 1
    36   11   35 1
    37   13   36 1
    38   16   37 1
    39   17   38 1
    40   19   39 1
    41   20   40 1
    42   21   41 1
    43   21   42 1
    44   22   43 1
    45   22   44 1
    46   23   45 1
    47   23   46 1
    48   24   47 1
    49   24   48 1
    50   25   49 1
    51   25   50 1
    52   26   51 1
    53   26   52 1
    54   27   53 1
    55   27   54 1
    56   28   55 1
    57   28   56 1
    58   28   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.7638
  Crash		| -1.5265
  Polar		| 0.8875
  FragIndex	| 1
  FragRMSD	| 0.289

@<TRIPOS>MOLECULE
BindingDB_50349858
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    S        15.1387    2.9049   16.9815  S     
2    N        13.4697    2.8929   17.1489  N     
3    O        15.4192    1.5453   16.2133  O     
4    O        15.8831    2.6844   18.3705  O     
5    C        15.8499    4.1482   16.0030  C     
6    C        17.2478    4.1613   15.8179  C     
7    C        17.8421    5.1680   15.0348  C     
8    C        17.0635    6.1686   14.4091  C     
9    N        17.7638    7.0838   13.6683  N     
10   C        17.3588    7.8665   12.6716  C     
11   O        16.1970    7.8771   12.2971  O     
12   N        18.1697    8.6336   11.9609  N     
13   S        19.8437    8.7914   12.1046  S     
14   O        20.5368    7.4225   12.5224  O     
15   O        20.3613    9.0076   10.6205  O     
16   C        20.3591   10.1069   13.1189  C     
17   C        20.5786   11.3959   12.5883  C     
18   C        21.0215   12.4452   13.4148  C     
19   C        21.2379   12.2317   14.7969  C     
20   C        21.6951   13.3514   15.6489  C     
21   C        20.9864   10.9443   15.3275  C     
22   C        20.5459    9.8947   14.4986  C     
23   C        15.6557    6.1449   14.6108  C     
24   C        15.0573    5.1499   15.4035  C     
25   H        13.0273    3.6389   17.5860  H     
26   H        12.9393    2.2754   16.6145  H     
27   H        17.8388    3.4482   16.2400  H     
28   H        18.8599    5.1525   14.9036  H     
29   H        18.7160    7.1100   13.8577  H     
30   H        17.7670    9.1565   11.2538  H     
31   H        20.4265   11.5822   11.5939  H     
32   H        21.1859   13.3658   13.0070  H     
33   H        22.6582   13.7101   15.2913  H     
34   H        21.8080   13.0560   16.6943  H     
35   H        20.9762   14.1697   15.6076  H     
36   H        21.1084   10.7643   16.3298  H     
37   H        20.3614    8.9789   14.9144  H     
38   H        15.0544    6.8567   14.2002  H     
39   H        14.0481    5.1610   15.5446  H     
@<TRIPOS>BOND
     1    1    2 am
     2    1    3 2
     3    1    4 2
     4    1    5 1
     5    5    6 1
     6    5   24 2
     7    6    7 2
     8    7    8 1
     9    8    9 1
    10    8   23 2
    11    9   10 am
    12   10   11 2
    13   10   12 am
    14   12   13 1
    15   13   14 2
    16   13   15 2
    17   13   16 1
    18   16   17 1
    19   16   22 2
    20   17   18 2
    21   18   19 1
    22   19   20 1
    23   19   21 2
    24   21   22 1
    25   23   24 1
    26    2   25 1
    27    2   26 1
    28    6   27 1
    29    7   28 1
    30    9   29 1
    31   12   30 1
    32   17   31 1
    33   18   32 1
    34   20   33 1
    35   20   34 1
    36   20   35 1
    37   21   36 1
    38   22   37 1
    39   23   38 1
    40   24   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.7721
  Crash		| -1.3273
  Polar		| 2.3177
  FragIndex	| 1
  FragRMSD	| 1.441