@<TRIPOS>MOLECULE
BindingDB_50198309
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.1378   14.0606  108.8988  C     
2    N        19.3331   13.2281  109.4784  N     
3    C        18.0998   13.6309  110.0319  C     
4    C        17.7373   15.0539  109.7680  C     
5    C        18.6801   15.8361  109.1635  C     
6    N        19.8360   15.3206  108.8114  N     
7    C        16.4374   15.4862  110.1203  C     
8    O        15.5599   14.6101  110.6720  O     
9    O        15.9626   16.7353  109.8637  O     
10   S        21.6494   13.5276  108.3277  S     
11   C        18.5310   17.2537  108.8438  C     
12   C        18.1299   13.3083  111.4976  C     
13   C        17.1624   12.4524  112.0810  C     
14   C        17.1379   12.2137  113.4727  C     
15   C        18.1408   12.7677  114.2880  C     
16   C        19.1236   13.5957  113.7247  C     
17   C        19.1072   13.8830  112.3473  C     
18   O        16.1737   11.4517  114.0574  O     
19   C        14.6581   17.2515  110.1668  C     
20   C        14.5754   18.7237  109.7366  C     
21   H        19.5641   12.3224  109.5052  H     
22   H        17.3573   13.0138  109.5189  H     
23   H        20.4598   15.8815  108.4013  H     
24   H        17.7157   17.3798  108.1306  H     
25   H        19.4265   17.6884  108.3888  H     
26   H        18.3206   17.8254  109.7493  H     
27   H        16.4260   12.0364  111.4998  H     
28   H        18.1507   12.5745  115.2943  H     
29   H        19.8536   13.9941  114.3212  H     
30   H        19.8240   14.5014  111.9659  H     
31   H        15.5380   11.1934  113.3562  H     
32   H        13.8916   16.6773  109.6444  H     
33   H        14.4867   17.1756  111.2463  H     
34   H        15.3487   19.3001  110.2418  H     
35   H        13.5980   19.1329  110.0065  H     
36   H        14.7130   18.8191  108.6554  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    6 1
     3    1   10 2
     4    2    3 1
     5    3    4 1
     6    3   12 1
     7    4    5 2
     8    4    7 1
     9    5    6 1
    10    5   11 1
    11    7    8 2
    12    7    9 1
    13    9   19 1
    14   12   13 1
    15   12   17 2
    16   13   14 2
    17   14   15 1
    18   14   18 1
    19   15   16 2
    20   16   17 1
    21   19   20 1
    22    2   21 1
    23    3   22 1
    24    6   23 1
    25   11   24 1
    26   11   25 1
    27   11   26 1
    28   13   27 1
    29   15   28 1
    30   16   29 1
    31   17   30 1
    32   18   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0694
  Crash		| -0.5091
  Polar		| 1.5696
  FragIndex	| 1
  FragRMSD	| 0.091

@<TRIPOS>MOLECULE
BindingDB_50216498
 36 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.1176   13.6817  113.7431  C     
2    C        19.0954   13.9810  112.3696  C     
3    C        18.1210   13.4078  111.5163  C     
4    C        17.1739   12.5154  112.0908  C     
5    C        17.1756   12.2411  113.4789  C     
6    C        18.1575   12.8240  114.2938  C     
7    C        18.1050   13.7146  110.0481  C     
8    N        19.3150   13.2616  109.4926  N     
9    C        20.1501   14.0519  108.8950  C     
10   N        19.8703   15.3041  108.7357  N     
11   C        18.7435   15.8754  109.1100  C     
12   C        17.7821   15.1412  109.7525  C     
13   S        21.6348   13.4646  108.3061  S     
14   C        16.4941   15.5961  110.0842  C     
15   O        15.6124   14.7603  110.6999  O     
16   O        16.2393   11.4400  114.0561  O     
17   C        18.6389   17.2866  108.7538  C     
18   O        16.0722   16.8672  109.8388  O     
19   C        14.7650   17.4195  110.0659  C     
20   C        14.7858   18.9117  109.7001  C     
21   H        19.8149   14.1186  114.3567  H     
22   H        19.8082   14.6166  111.9978  H     
23   H        16.4830   12.0522  111.5010  H     
24   H        18.1551   12.6472  115.3052  H     
25   H        17.3342   13.1153  109.5435  H     
26   H        19.5069   12.3481  109.5368  H     
27   H        20.5050   15.8297  108.2879  H     
28   H        15.5967   11.1794  113.3608  H     
29   H        18.4065   17.8806  109.6358  H     
30   H        17.8553   17.4182  108.0060  H     
31   H        19.5726   17.6859  108.3442  H     
32   H        14.4981   17.2840  111.1051  H     
33   H        14.0211   16.9128  109.4353  H     
34   H        13.8238   19.3783  109.9252  H     
35   H        14.9940   19.0228  108.6350  H     
36   H        15.5675   19.4185  110.2701  H     
@<TRIPOS>BOND
     1    2    3 1
     2   10   11 1
     3    5    6 2
     4   11   12 2
     5   12    7 1
     6    7    3 1
     7    6    1 1
     8    9   13 2
     9    1    2 2
    10   12   14 1
    11    3    4 2
    12   14   15 2
    13    7    8 1
    14    5   16 1
    15   11   17 1
    16    8    9 1
    17   14   18 1
    18    4    5 1
    19   18   19 1
    20    9   10 1
    21   19   20 1
    22    1   21 1
    23    2   22 1
    24    4   23 1
    25    6   24 1
    26    7   25 1
    27    8   26 1
    28   10   27 1
    29   16   28 1
    30   17   29 1
    31   17   30 1
    32   17   31 1
    33   19   32 1
    34   19   33 1
    35   20   34 1
    36   20   35 1
    37   20   36 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.0439
  Crash		| -0.5333
  Polar		| 1.5928
  FragIndex	| 1
  FragRMSD	| 0.083

@<TRIPOS>MOLECULE
BindingDB_50216500
 44 45 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.2148   13.4985  114.0603  C     
2    C        19.2815   14.2594  112.8816  C     
3    C        18.3296   14.0980  111.8482  C     
4    C        17.3296   13.1031  112.0144  C     
5    C        17.2282   12.3797  113.2182  C     
6    C        18.1778   12.5719  114.2394  C     
7    C        18.4696   14.9506  110.6167  C     
8    N        19.6955   14.5926  110.0287  N     
9    C        19.8247   14.2366  108.7925  C     
10   N        18.8055   14.2792  107.9869  N     
11   C        17.5969   14.6371  108.3555  C     
12   C        17.3470   14.9641  109.6511  C     
13   S        21.3609   13.8068  108.2062  S     
14   C        16.1018   15.4186  110.0615  C     
15   O        15.2305   14.5455  110.6236  O     
16   O        15.6898   16.6682  109.6931  O     
17   O        16.2187   11.4934  113.3702  O     
18   C        16.6050   14.7310  107.2938  C     
19   C        14.4035   17.2680  109.9016  C     
20   C        14.1455   18.4065  108.8855  C     
21   O        15.3198   18.8699  108.1842  O     
22   C        16.2949   19.6444  108.9181  C     
23   C        16.1017   21.1604  108.7006  C     
24   S        14.9118   21.8918  109.8474  S     
25   H        19.9163   13.6371  114.7902  H     
26   H        20.0357   14.9395  112.7779  H     
27   H        16.6722   12.8878  111.2625  H     
28   H        18.1245   12.0342  115.1113  H     
29   H        18.5831   15.9920  110.9441  H     
30   H        20.4620   14.6054  110.5667  H     
31   H        18.9336   14.0609  107.0873  H     
32   H        15.4498   12.0025  113.7130  H     
33   H        17.0166   14.4927  106.3120  H     
34   H        16.2013   15.7449  107.2392  H     
35   H        15.7781   14.0313  107.4827  H     
36   H        13.5938   16.5443  109.8193  H     
37   H        14.3741   17.6701  110.9131  H     
38   H        13.4618   18.0294  108.1129  H     
39   H        13.6397   19.2510  109.3836  H     
40   H        16.3265   19.4187  109.9910  H     
41   H        17.2662   19.3603  108.5035  H     
42   H        17.0617   21.6677  108.8270  H     
43   H        15.7509   21.3368  107.6855  H     
44   H        15.8306   22.0138  110.8442  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    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    6   28 1
    30    7   29 1
    31    8   30 1
    32   10   31 1
    33   17   32 1
    34   18   33 1
    35   18   34 1
    36   18   35 1
    37   19   36 1
    38   19   37 1
    39   20   38 1
    40   20   39 1
    41   22   40 1
    42   22   41 1
    43   23   42 1
    44   23   43 1
    45   24   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.1659
  Crash		| -1.9251
  Polar		| 1.6925
  FragIndex	| 1
  FragRMSD	| 1.192

@<TRIPOS>MOLECULE
BindingDB_50216505
 71 74 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        13.8745   23.4480  114.7716  C     
2    C        14.0385   22.0536  114.7151  C     
3    C        13.1240   21.1901  115.3636  C     
4    C        12.0361   21.7680  116.0641  C     
5    C        11.8635   23.1681  116.1157  C     
6    C        12.7874   24.0040  115.4615  C     
7    C        13.2725   19.6990  115.2680  C     
8    N        13.0595   19.1740  116.5557  N     
9    C        12.1362   18.3024  116.8098  C     
10   N        11.3680   17.8579  115.8653  N     
11   C        11.4675   18.2137  114.5965  C     
12   C        12.4062   19.1284  114.2039  C     
13   S        11.8557   17.8566  118.4311  S     
14   C        12.6188   19.5650  112.8882  C     
15   O        11.6608   19.5121  111.9300  O     
16   O        13.7996   20.1579  112.5681  O     
17   O        10.8196   23.7330  116.7744  O     
18   C        10.5341   17.5556  113.6891  C     
19   C        14.1892   20.8090  111.3482  C     
20   C        14.0333   19.9759  110.0542  C     
21   O        14.7977   18.7581  110.1313  O     
22   C        14.1042   17.5526  110.4840  C     
23   C        14.2894   16.5368  109.3186  C     
24   O        15.6276   16.1310  109.0449  O     
25   C        16.5084   15.5297  109.8982  C     
26   C        17.7860   15.0594  109.5081  C     
27   O        16.1309   15.4437  111.2059  O     
28   C        18.1774   14.9110  108.2008  C     
29   N        19.3685   14.4117  107.9171  N     
30   C        20.2491   14.0386  108.7880  C     
31   N        20.0104   14.1755  110.0538  N     
32   C        18.8228   14.7432  110.5466  C     
33   C        17.3718   15.2575  107.0368  C     
34   S        21.8178   13.6373  108.2750  S     
35   C        18.4248   13.8849  111.7087  C     
36   C        19.1580   13.9986  112.9192  C     
37   C        18.7553   13.3029  114.0727  C     
38   C        17.6101   12.4902  114.0413  C     
39   C        16.8976   12.3246  112.8397  C     
40   C        17.3277   12.9953  111.6728  C     
41   O        15.7800   11.5480  112.7813  O     
42   H        14.5450   24.0597  114.2970  H     
43   H        14.8289   21.6713  114.1948  H     
44   H        11.3542   21.1670  116.5403  H     
45   H        12.6725   25.0187  115.4967  H     
46   H        14.3045   19.4239  115.0244  H     
47   H        13.6104   19.4609  117.2562  H     
48   H        10.6841   17.2629  116.1067  H     
49   H        10.3639   23.0075  117.2605  H     
50   H        11.0751   17.0541  112.8824  H     
51   H         9.8507   18.2953  113.2650  H     
52   H         9.9211   16.7978  114.1891  H     
53   H        13.6255   21.7397  111.2436  H     
54   H        15.2474   21.0749  111.4625  H     
55   H        12.9827   19.7825  109.8366  H     
56   H        14.4429   20.5535  109.2215  H     
57   H        14.5160   17.2028  111.4185  H     
58   H        13.0316   17.6866  110.6448  H     
59   H        13.6648   15.6545  109.4964  H     
60   H        13.9109   17.0174  108.4064  H     
61   H        19.6045   14.3485  107.0166  H     
62   H        20.6692   13.9083  110.6615  H     
63   H        19.1069   15.7266  110.9395  H     
64   H        16.4270   14.7072  107.0594  H     
65   H        17.8648   15.0063  106.0941  H     
66   H        17.1849   16.3332  107.0341  H     
67   H        19.9791   14.6071  112.9796  H     
68   H        19.2853   13.4030  114.9395  H     
69   H        17.3006   12.0145  114.8938  H     
70   H        16.7991   12.8672  110.8053  H     
71   H        15.6883   11.1313  113.6658  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    23   21   22 1
    24   22   23 1
    25   23   24 1
    26   24   25 1
    27   25   26 1
    28   25   27 2
    29   26   28 2
    30   26   32 1
    31   28   29 1
    32   28   33 1
    33   29   30 1
    34   30   31 1
    35   30   34 2
    36   31   32 1
    37   32   35 1
    38   35   36 1
    39   35   40 2
    40   36   37 2
    41   37   38 1
    42   38   39 2
    43   39   40 1
    44   39   41 1
    45    1   42 1
    46    2   43 1
    47    4   44 1
    48    6   45 1
    49    7   46 1
    50    8   47 1
    51   10   48 1
    52   17   49 1
    53   18   50 1
    54   18   51 1
    55   18   52 1
    56   19   53 1
    57   19   54 1
    58   20   55 1
    59   20   56 1
    60   22   57 1
    61   22   58 1
    62   23   59 1
    63   23   60 1
    64   29   61 1
    65   31   62 1
    66   32   63 1
    67   33   64 1
    68   33   65 1
    69   33   66 1
    70   36   67 1
    71   37   68 1
    72   38   69 1
    73   40   70 1
    74   41   71 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5261
  Crash		| -2.6722
  Polar		| 1.4411
  FragIndex	| 1
  FragRMSD	| 1.183

@<TRIPOS>MOLECULE
BindingDB_50216508
 58 59 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        19.1354   13.4248  114.2133  C     
2    C        19.1838   14.1309  113.0024  C     
3    C        18.1955   13.9486  111.9990  C     
4    C        17.1548   13.0198  112.2581  C     
5    C        17.0955   12.3243  113.4887  C     
6    C        18.0887   12.5282  114.4614  C     
7    C        18.3389   14.7262  110.7211  C     
8    N        19.5854   14.3569  110.1732  N     
9    C        19.7460   13.9709  108.9473  C     
10   N        18.7357   13.9705  108.1341  N     
11   C        17.5002   14.2564  108.4728  C     
12   C        17.2178   14.6602  109.7447  C     
13   S        21.3138   13.6904  108.3515  S     
14   C        15.9680   15.1591  110.1106  C     
15   O        14.8897   14.3446  110.2247  O     
16   O        15.7973   16.5052  110.2203  O     
17   O        16.0984   11.4470  113.7744  O     
18   C        16.5338   14.1882  107.3778  C     
19   C        14.5799   17.2535  110.3377  C     
20   C        14.7384   18.6687  109.7288  C     
21   O        15.0115   18.7288  108.3125  O     
22   C        15.9205   17.7802  107.7238  C     
23   C        17.3566   17.7658  108.3026  C     
24   O        18.1992   16.9195  107.4930  O     
25   C        19.6040   16.9731  107.8204  C     
26   C        20.4506   16.6238  106.5797  C     
27   O        21.8365   16.4982  106.9658  O     
28   C        22.7868   16.2778  105.9094  C     
29   C        22.8299   14.8139  105.4121  C     
30   O        23.2072   14.7723  104.0404  O     
31   H        19.8564   13.5712  114.9184  H     
32   H        19.9610   14.7790  112.8502  H     
33   H        16.4300   12.8425  111.5569  H     
34   H        18.0493   12.0330  115.3562  H     
35   H        18.4423   15.7802  110.9896  H     
36   H        20.3467   14.4264  110.7173  H     
37   H        18.9111   13.8502  107.2196  H     
38   H        15.4535   11.5201  113.0353  H     
39   H        16.9798   13.8565  106.4366  H     
40   H        16.0897   15.1640  107.1953  H     
41   H        15.7417   13.4711  107.6168  H     
42   H        13.7390   16.7532  109.8586  H     
43   H        14.3521   17.3488  111.3977  H     
44   H        13.8053   19.2130  109.8861  H     
45   H        15.5150   19.2147  110.2658  H     
46   H        15.4824   16.7868  107.7818  H     
47   H        15.9849   18.0372  106.6674  H     
48   H        17.7401   18.7940  108.3184  H     
49   H        17.3440   17.3835  109.3218  H     
50   H        19.8808   17.9735  108.1564  H     
51   H        19.8167   16.2659  108.6217  H     
52   H        20.0834   15.6894  106.1514  H     
53   H        20.3232   17.4191  105.8413  H     
54   H        22.5942   16.9550  105.0707  H     
55   H        23.7714   16.5240  106.3044  H     
56   H        23.5493   14.2321  105.9950  H     
57   H        21.8481   14.3526  105.5044  H     
58   H        24.1801   14.8229  104.0270  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    2    3 1
     4    3    4 2
     5    3    7 1
     6    4    5 1
     7    5    6 2
     8    5   17 1
     9    7    8 1
    10    7   12 1
    11    8    9 1
    12    9   10 1
    13    9   13 2
    14   10   11 1
    15   11   12 2
    16   11   18 1
    17   12   14 1
    18   14   15 2
    19   14   16 1
    20   16   19 1
    21   19   20 1
    22   20   21 1
    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   28   29 1
    31   29   30 1
    32    1   31 1
    33    2   32 1
    34    4   33 1
    35    6   34 1
    36    7   35 1
    37    8   36 1
    38   10   37 1
    39   17   38 1
    40   18   39 1
    41   18   40 1
    42   18   41 1
    43   19   42 1
    44   19   43 1
    45   20   44 1
    46   20   45 1
    47   22   46 1
    48   22   47 1
    49   23   48 1
    50   23   49 1
    51   25   50 1
    52   25   51 1
    53   26   52 1
    54   26   53 1
    55   28   54 1
    56   28   55 1
    57   29   56 1
    58   29   57 1
    59   30   58 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6905
  Crash		| -3.7697
  Polar		| 1.7195
  FragIndex	| 1
  FragRMSD	| 1.260