@<TRIPOS>MOLECULE
BindingDB_5544
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.5871  134.9327   30.1995  C     
2    C        36.8605  136.0587   31.4178  C     
3    N        36.9057  137.1037   30.5450  N     
4    N        37.7042  134.9995   31.2332  N     
5    C        38.6456  136.0193   29.3115  C     
6    C        37.7749  137.0871   29.5078  C     
7    C        38.9465  137.4468   27.7335  C     
8    N        39.3719  136.2594   28.2103  N     
9    N        37.9793  137.9554   28.5136  N     
10   O        39.3762  133.8260   30.0697  O     
11   N        35.9620  136.1579   32.4224  N     
12   C        38.9713  132.9126   29.0299  C     
13   C        39.7004  131.5406   29.1333  C     
14   C        41.7704  131.3398   31.3400  C     
15   C        42.0823  132.1308   30.0444  C     
16   C        41.2350  131.6157   28.8496  C     
17   C        39.4219  130.7838   30.4697  C     
18   C        40.2547  131.3104   31.6683  C     
19   C        35.5917  135.2488   33.3679  C     
20   C        35.1089  132.9904   34.1892  C     
21   C        34.5662  133.5224   35.3765  C     
22   C        34.5408  134.9193   35.5562  C     
23   C        35.0356  135.7719   34.5540  C     
24   C        35.6167  133.8452   33.1931  C     
25   N        34.9625  131.4256   37.3304  N     
26   S        33.8798  132.4638   36.5747  S     
27   O        32.9664  133.1876   37.6547  O     
28   O        32.8470  131.5352   35.8036  O     
29   H        39.3044  137.8853   26.8877  H     
30   H        37.5009  138.7871   28.3644  H     
31   H        35.4909  137.0038   32.4704  H     
32   H        37.8918  132.7294   29.0712  H     
33   H        39.1944  133.3479   28.0522  H     
34   H        39.2648  130.9189   28.3427  H     
35   H        42.1322  130.3142   31.2303  H     
36   H        42.3120  131.7980   32.1674  H     
37   H        41.9021  133.1957   30.2097  H     
38   H        43.1443  132.0168   29.8076  H     
39   H        41.5906  130.6109   28.6036  H     
40   H        41.4240  132.2471   27.9769  H     
41   H        38.3584  130.8368   30.7178  H     
42   H        39.6638  129.7254   30.3261  H     
43   H        40.0898  130.6577   32.5278  H     
44   H        39.9044  132.3095   31.9414  H     
45   H        35.1166  131.9794   34.0295  H     
46   H        34.1454  135.3284   36.4055  H     
47   H        34.9842  136.7853   34.6968  H     
48   H        35.9547  133.4327   32.3233  H     
49   H        34.9968  130.4895   37.0757  H     
50   H        35.5088  131.7478   38.0647  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1   10 1
     4    2    3 1
     5    2    4 2
     6    2   11 1
     7    3    6 2
     8    5    6 1
     9    5    8 1
    10    6    9 1
    11    7    8 2
    12    7    9 1
    13   10   12 1
    14   11   19 1
    15   12   13 1
    16   13   16 1
    17   13   17 1
    18   14   15 1
    19   14   18 1
    20   15   16 1
    21   17   18 1
    22   19   23 1
    23   19   24 2
    24   20   21 2
    25   20   24 1
    26   21   22 1
    27   21   26 1
    28   22   23 2
    29   25   26 am
    30   26   27 2
    31   26   28 2
    32    7   29 1
    33    9   30 1
    34   11   31 1
    35   12   32 1
    36   12   33 1
    37   13   34 1
    38   14   35 1
    39   14   36 1
    40   15   37 1
    41   15   38 1
    42   16   39 1
    43   16   40 1
    44   17   41 1
    45   17   42 1
    46   18   43 1
    47   18   44 1
    48   20   45 1
    49   22   46 1
    50   23   47 1
    51   24   48 1
    52   25   49 1
    53   25   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8909
  Crash		| -1.5378
  Polar		| 2.4335
  FragIndex	| 1
  FragRMSD	| 0.717

@<TRIPOS>MOLECULE
BindingDB_5590
 49 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        39.1553  135.0671   30.7134  C     
2    C        37.0500  136.0406   31.2558  C     
3    C        38.2868  136.9306   29.4316  C     
4    C        39.3138  135.9822   29.6480  C     
5    N        38.0385  135.1363   31.4809  N     
6    N        37.1970  136.9317   30.2422  N     
7    O        40.1354  134.2134   31.1471  O     
8    N        38.3587  137.8659   28.4639  N     
9    N        35.9548  136.1537   32.0335  N     
10   C        40.8088  133.3794   30.1833  C     
11   C        40.1239  132.0041   29.8282  C     
12   C        41.0847  130.7868   30.0262  C     
13   C        41.2936  130.4285   31.5227  C     
14   C        39.9469  130.1670   32.2474  C     
15   C        38.9223  131.3148   32.0348  C     
16   C        38.7665  131.6933   30.5387  C     
17   C        35.5634  135.3598   33.0638  C     
18   C        34.8153  133.1998   33.9446  C     
19   C        34.4463  133.8087   35.1668  C     
20   C        34.6581  135.1921   35.3271  C     
21   C        35.1946  135.9611   34.2809  C     
22   C        35.3813  133.9653   32.9056  C     
23   N        32.4533  133.7066   37.1963  N     
24   S        33.7230  132.8959   36.4636  S     
25   O        33.2936  131.4142   36.0691  O     
26   O        34.8393  132.8043   37.5946  O     
27   H        40.1606  135.9797   29.0758  H     
28   H        37.6439  138.5201   28.3667  H     
29   H        39.1319  137.9141   27.8779  H     
30   H        35.4073  136.9458   31.8798  H     
31   H        41.0202  133.9489   29.2666  H     
32   H        41.7878  133.1953   30.6332  H     
33   H        39.8975  132.0523   28.7562  H     
34   H        40.6701  129.9139   29.5136  H     
35   H        42.0528  130.9961   29.5657  H     
36   H        41.9182  129.5351   31.5947  H     
37   H        41.8222  131.2393   32.0285  H     
38   H        39.5211  129.2297   31.8753  H     
39   H        40.1321  130.0463   33.3186  H     
40   H        37.9515  130.9967   32.4238  H     
41   H        39.2334  132.1955   32.5997  H     
42   H        38.0862  132.5396   30.4459  H     
43   H        38.2846  130.8556   30.0235  H     
44   H        34.6689  132.1949   33.8029  H     
45   H        34.4172  135.6524   36.2080  H     
46   H        35.3244  136.9685   34.4165  H     
47   H        35.6176  133.5108   32.0220  H     
48   H        32.4276  133.7764   38.1642  H     
49   H        31.9330  134.3388   36.6720  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1    7 1
     4    2    5 1
     5    2    6 2
     6    2    9 1
     7    3    4 2
     8    3    6 1
     9    3    8 1
    10    7   10 1
    11    9   17 1
    12   10   11 1
    13   11   12 1
    14   11   16 1
    15   12   13 1
    16   13   14 1
    17   14   15 1
    18   15   16 1
    19   17   21 2
    20   17   22 1
    21   18   19 1
    22   18   22 2
    23   19   20 2
    24   19   24 1
    25   20   21 1
    26   23   24 am
    27   24   25 2
    28   24   26 2
    29    4   27 1
    30    8   28 1
    31    8   29 1
    32    9   30 1
    33   10   31 1
    34   10   32 1
    35   11   33 1
    36   12   34 1
    37   12   35 1
    38   13   36 1
    39   13   37 1
    40   14   38 1
    41   14   39 1
    42   15   40 1
    43   15   41 1
    44   16   42 1
    45   16   43 1
    46   18   44 1
    47   20   45 1
    48   21   46 1
    49   22   47 1
    50   23   48 1
    51   23   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.6046
  Crash		| -0.7735
  Polar		| 2.1236
  FragIndex	| 1
  FragRMSD	| 1.025

@<TRIPOS>MOLECULE
BindingDB_5595
 50 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        38.8594  135.1811   30.2900  C     
2    C        36.9952  136.2693   31.2883  C     
3    C        37.9323  137.1678   29.2948  C     
4    C        38.8956  136.1290   29.2478  C     
5    N        37.9207  135.2807   31.2674  N     
6    N        37.0261  137.2032   30.3051  N     
7    O        39.7200  134.1253   30.2797  O     
8    N        37.8420  138.1313   28.3620  N     
9    N        36.0417  136.3796   32.2394  N     
10   C        39.0732  132.8267   30.2316  C     
11   C        39.8938  131.8386   29.3453  C     
12   C        41.3927  131.7240   29.7558  C     
13   C        41.5949  130.9087   31.0674  C     
14   C        40.9720  129.4969   30.9450  C     
15   C        39.4624  129.5732   30.5718  C     
16   C        39.2238  130.4216   29.2925  C     
17   C        35.6897  135.5185   33.2405  C     
18   C        35.1924  133.2948   34.1607  C     
19   C        34.5667  133.8827   35.2821  C     
20   C        34.5364  135.2897   35.3938  C     
21   C        35.0707  136.0972   34.3728  C     
22   C        35.7496  134.1046   33.1509  C     
23   N        32.6147  133.7843   37.3069  N     
24   S        33.7265  132.8835   36.4324  S     
25   O        32.9274  131.7380   35.6684  O     
26   O        34.7753  132.2763   37.4579  O     
27   N        39.8211  135.9600   28.2715  N     
28   O        40.1241  136.7398   27.4060  O     
29   H        37.1708  138.8375   28.4183  H     
30   H        38.4723  138.1333   27.6347  H     
31   H        35.5065  137.1866   32.1980  H     
32   H        38.9981  132.4449   31.2548  H     
33   H        38.0622  132.8697   29.8095  H     
34   H        39.8688  132.2520   28.3265  H     
35   H        41.9381  131.2201   28.9476  H     
36   H        41.8366  132.7191   29.8724  H     
37   H        42.6653  130.8191   31.2602  H     
38   H        41.1460  131.4445   31.9121  H     
39   H        41.5105  128.9233   30.1775  H     
40   H        41.0823  128.9734   31.9019  H     
41   H        39.0889  128.5605   30.4056  H     
42   H        38.8970  129.9978   31.4104  H     
43   H        38.1463  130.5310   29.1373  H     
44   H        39.6264  129.8813   28.4270  H     
45   H        35.2152  132.2749   34.0489  H     
46   H        34.0927  135.7457   36.1941  H     
47   H        34.9967  137.1135   34.4515  H     
48   H        36.1395  133.6484   32.3278  H     
49   H        32.2828  133.4526   38.1523  H     
50   H        32.2087  134.5620   36.8867  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    5 2
     3    1    7 1
     4    2    5 1
     5    2    6 2
     6    2    9 1
     7    3    4 2
     8    3    6 1
     9    3    8 1
    10    4   27 1
    11    7   10 1
    12    9   17 1
    13   10   11 1
    14   11   12 1
    15   11   16 1
    16   12   13 1
    17   13   14 1
    18   14   15 1
    19   15   16 1
    20   17   21 2
    21   17   22 1
    22   18   19 1
    23   18   22 2
    24   19   20 2
    25   19   24 1
    26   20   21 1
    27   23   24 am
    28   24   25 2
    29   24   26 2
    30   27   28 2
    31    8   29 1
    32    8   30 1
    33    9   31 1
    34   10   32 1
    35   10   33 1
    36   11   34 1
    37   12   35 1
    38   12   36 1
    39   13   37 1
    40   13   38 1
    41   14   39 1
    42   14   40 1
    43   15   41 1
    44   15   42 1
    45   16   43 1
    46   16   44 1
    47   18   45 1
    48   20   46 1
    49   21   47 1
    50   22   48 1
    51   23   49 1
    52   23   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3632
  Crash		| -1.5309
  Polar		| 3.5536
  FragIndex	| 1
  FragRMSD	| 1.117

@<TRIPOS>MOLECULE
BindingDB_11435
 66 69 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.4253  135.5992   31.7395  C     
2    C        38.3843  134.6777   32.0455  C     
3    C        39.3844  134.3789   31.1530  C     
4    C        38.5888  136.0561   29.7507  C     
5    C        38.5078  136.9158   28.6728  C     
6    C        37.3840  137.6914   28.9534  C     
7    N        36.4091  135.9167   32.5668  N     
8    C        35.7342  135.1138   33.4320  C     
9    C        34.9933  135.7493   34.4668  C     
10   C        35.7002  133.6952   33.3462  C     
11   C        35.0498  132.9296   34.3274  C     
12   C        34.4136  133.5731   35.4191  C     
13   C        34.3699  134.9819   35.4697  C     
14   S        33.6742  132.5883   36.6449  S     
15   O        32.7257  133.4169   37.6199  O     
16   O        32.6451  131.6448   35.8738  O     
17   N        34.7273  131.5973   37.5479  N     
18   C        35.6115  132.2423   38.4856  C     
19   C        35.0893  130.2990   37.0541  C     
20   N        37.5677  136.3186   30.6019  N     
21   N        39.4877  135.0802   30.0311  N     
22   N        36.8501  137.2948   30.1227  N     
23   C        41.0238  132.7454   30.4191  C     
24   C        40.1543  132.0296   29.3376  C     
25   C        41.9884  131.7283   31.0924  C     
26   C        41.2308  130.5060   31.6726  C     
27   C        40.3060  129.8039   30.6435  C     
28   C        39.3762  130.8159   29.9171  C     
29   C        39.4335  136.9655   27.5040  C     
30   C        40.9207  136.9560   27.9572  C     
31   C        39.1398  135.8004   26.5212  C     
32   N        41.0958  128.9934   29.6965  N     
33   O        40.2516  133.3882   31.4649  O     
34   H        38.3886  134.2239   32.9279  H     
35   H        37.0218  138.4396   28.3608  H     
36   H        36.1106  136.8452   32.5281  H     
37   H        34.9737  136.7745   34.5389  H     
38   H        36.1318  133.2072   32.5570  H     
39   H        35.0326  131.9042   34.2356  H     
40   H        33.8843  135.4561   36.2427  H     
41   H        36.4357  132.7172   37.9533  H     
42   H        36.0262  131.5302   39.2031  H     
43   H        35.0975  133.0066   39.0656  H     
44   H        34.2449  129.8281   36.5344  H     
45   H        35.3948  129.6380   37.8772  H     
46   H        35.9265  130.4027   36.3527  H     
47   H        41.6396  133.4981   29.9232  H     
48   H        39.4365  132.7374   28.9119  H     
49   H        40.7970  131.6844   28.5210  H     
50   H        42.7194  131.3797   30.3572  H     
51   H        42.5403  132.2315   31.8958  H     
52   H        41.9522  129.7809   32.0627  H     
53   H        40.6153  130.8449   32.5126  H     
54   H        39.6734  129.0911   31.1893  H     
55   H        38.6226  131.1724   30.6248  H     
56   H        38.8484  130.3128   29.1009  H     
57   H        39.2570  137.9003   26.9651  H     
58   H        41.1429  137.8426   28.5571  H     
59   H        41.5734  136.9490   27.0838  H     
60   H        41.1626  136.0688   28.5429  H     
61   H        39.3604  134.8340   26.9801  H     
62   H        39.7453  135.9059   25.6171  H     
63   H        38.0909  135.8143   26.2237  H     
64   H        41.6956  129.5654   29.0956  H     
65   H        40.4524  128.4609   29.1066  H     
66   H        41.6732  128.3309   30.2216  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   20 1
     4    2    3 1
     5    3   21 2
     6    3   33 1
     7    4    5 2
     8    4   20 1
     9    4   21 1
    10    5    6 1
    11    5   29 1
    12    6   22 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   12   13 1
    20   12   14 1
    21   14   15 2
    22   14   16 2
    23   14   17 1
    24   17   18 1
    25   17   19 1
    26   20   22 1
    27   23   24 1
    28   23   25 1
    29   23   33 1
    30   24   28 1
    31   25   26 1
    32   26   27 1
    33   27   28 1
    34   27   32 1
    35   29   30 1
    36   29   31 1
    37    2   34 1
    38    6   35 1
    39    7   36 1
    40    9   37 1
    41   10   38 1
    42   11   39 1
    43   13   40 1
    44   18   41 1
    45   18   42 1
    46   18   43 1
    47   19   44 1
    48   19   45 1
    49   19   46 1
    50   23   47 1
    51   24   48 1
    52   24   49 1
    53   25   50 1
    54   25   51 1
    55   26   52 1
    56   26   53 1
    57   27   54 1
    58   28   55 1
    59   28   56 1
    60   29   57 1
    61   30   58 1
    62   30   59 1
    63   30   60 1
    64   31   61 1
    65   31   62 1
    66   31   63 1
    67   32   64 1
    68   32   65 1
    69   32   66 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 10.8429
  Crash		| -2.5182
  Polar		| 3.1172
  FragIndex	| 1
  FragRMSD	| 0.406

@<TRIPOS>MOLECULE
BindingDB_11437
 59 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.2766  135.7592   31.8333  C     
2    C        38.2699  134.9521   32.2719  C     
3    C        39.2879  134.5741   31.4349  C     
4    C        38.4861  136.0790   29.8422  C     
5    C        38.3894  136.7976   28.6600  C     
6    C        37.2083  137.5177   28.8121  C     
7    N        36.1909  136.0116   32.5842  N     
8    C        35.5580  135.1525   33.4346  C     
9    C        34.7599  135.7015   34.4581  C     
10   C        35.6973  133.7364   33.3675  C     
11   C        35.1123  132.9080   34.3441  C     
12   C        34.3880  133.4803   35.4130  C     
13   C        34.2080  134.8748   35.4588  C     
14   S        33.7112  132.4651   36.6559  S     
15   O        32.8082  133.2759   37.6907  O     
16   O        32.6568  131.5652   35.8806  O     
17   N        34.8513  131.5129   37.4719  N     
18   C        35.6980  132.1676   38.4298  C     
19   C        34.6541  130.0945   37.5419  C     
20   N        37.4235  136.3631   30.6270  N     
21   N        39.4020  135.1718   30.2536  N     
22   N        36.6629  137.2201   30.0112  N     
23   C        41.2965  133.2512   31.0963  C     
24   C        41.2219  131.8710   30.3802  C     
25   C        42.2545  131.8013   29.2181  C     
26   C        39.2911  136.8140   27.4739  C     
27   C        40.8065  136.8233   27.8170  C     
28   C        38.9698  135.6403   26.5015  C     
29   O        40.1084  133.5928   31.8577  O     
30   C        41.4212  130.6925   31.3712  C     
31   H        38.1982  134.5388   33.1834  H     
32   H        36.8038  138.1541   28.1154  H     
33   H        35.8514  136.9278   32.5721  H     
34   H        34.6371  136.7209   34.5409  H     
35   H        36.2982  133.3119   32.6385  H     
36   H        35.2635  131.8987   34.2823  H     
37   H        33.6881  135.2920   36.2250  H     
38   H        36.0534  133.1278   38.0484  H     
39   H        36.5785  131.5590   38.6517  H     
40   H        35.1506  132.3282   39.3587  H     
41   H        33.8617  129.8660   38.2552  H     
42   H        35.5654  129.5850   37.8713  H     
43   H        34.3901  129.6893   36.5602  H     
44   H        42.1397  133.2500   31.7878  H     
45   H        41.5068  134.0347   30.3649  H     
46   H        40.2283  131.7713   29.9395  H     
47   H        42.0426  132.5851   28.4847  H     
48   H        42.1966  130.8256   28.7246  H     
49   H        43.2658  131.9450   29.5987  H     
50   H        39.0876  137.7505   26.9465  H     
51   H        41.0352  137.6552   28.4882  H     
52   H        41.4002  136.9408   26.9103  H     
53   H        41.1043  135.8808   28.2844  H     
54   H        39.2107  134.6788   26.9558  H     
55   H        39.5505  135.7500   25.5848  H     
56   H        37.9096  135.6228   26.2277  H     
57   H        42.4126  130.7398   31.8258  H     
58   H        41.3251  129.7371   30.8508  H     
59   H        40.6649  130.7286   32.1687  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   20 1
     4    2    3 1
     5    3   21 2
     6    3   29 1
     7    4    5 2
     8    4   20 1
     9    4   21 1
    10    5    6 1
    11    5   26 1
    12    6   22 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   12   13 1
    20   12   14 1
    21   14   15 2
    22   14   16 2
    23   14   17 1
    24   17   18 1
    25   17   19 1
    26   20   22 1
    27   23   24 1
    28   23   29 1
    29   24   25 1
    30   24   30 1
    31   26   27 1
    32   26   28 1
    33    2   31 1
    34    6   32 1
    35    7   33 1
    36    9   34 1
    37   10   35 1
    38   11   36 1
    39   13   37 1
    40   18   38 1
    41   18   39 1
    42   18   40 1
    43   19   41 1
    44   19   42 1
    45   19   43 1
    46   23   44 1
    47   23   45 1
    48   24   46 1
    49   25   47 1
    50   25   48 1
    51   25   49 1
    52   26   50 1
    53   27   51 1
    54   27   52 1
    55   27   53 1
    56   28   54 1
    57   28   55 1
    58   28   56 1
    59   30   57 1
    60   30   58 1
    61   30   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.9330
  Crash		| -3.2902
  Polar		| 1.7228
  FragIndex	| 1
  FragRMSD	| 0.518

@<TRIPOS>MOLECULE
BindingDB_11438
 54 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        37.3004  135.8323   31.9301  C     
2    C        38.2415  134.9162   32.2916  C     
3    C        39.2504  134.5778   31.4188  C     
4    C        38.5076  136.1864   29.9314  C     
5    C        38.4252  136.9995   28.8175  C     
6    C        37.3058  137.7933   29.0520  C     
7    N        36.3000  136.1821   32.7599  N     
8    C        35.6858  135.4866   33.7606  C     
9    C        34.9918  136.2392   34.7363  C     
10   C        35.6629  134.0765   33.8543  C     
11   C        34.9296  133.4382   34.8782  C     
12   C        34.2233  134.1937   35.8368  C     
13   C        34.3107  135.6039   35.7888  C     
14   O        32.6720  132.0567   36.2702  O     
15   O        33.9651  132.9268   38.2929  O     
16   N        37.4803  136.4936   30.7607  N     
17   N        39.3867  135.2312   30.2743  N     
18   N        36.7662  137.4474   30.2371  N     
19   C        39.8267  132.3480   31.1064  C     
20   C        41.0664  131.4102   31.0241  C     
21   C        40.7944  130.2137   30.0647  C     
22   C        39.2668  136.9649   27.5918  C     
23   C        40.7804  136.9765   27.9300  C     
24   C        38.8949  135.7384   26.7178  C     
25   O        40.1584  133.6373   31.7045  O     
26   C        42.3277  132.2016   30.5893  C     
27   S        33.1947  133.3792   36.9810  S     
28   C        31.7327  134.2997   37.4902  C     
29   H        38.2560  134.4893   33.1881  H     
30   H        36.9438  138.5072   28.4062  H     
31   H        35.9326  137.0642   32.5992  H     
32   H        35.0300  137.2671   34.7086  H     
33   H        36.1269  133.4899   33.1554  H     
34   H        34.8929  132.4176   34.8852  H     
35   H        33.8584  136.1742   36.4961  H     
36   H        39.4253  132.4731   30.0777  H     
37   H        39.0477  131.8510   31.7133  H     
38   H        41.2543  131.0015   32.0159  H     
39   H        39.8861  129.6884   30.3641  H     
40   H        41.6250  129.5028   30.0895  H     
41   H        40.6683  130.5637   29.0336  H     
42   H        39.0652  137.8631   27.0003  H     
43   H        41.0382  137.8778   28.4886  H     
44   H        41.3724  136.9629   27.0090  H     
45   H        41.0669  136.1100   28.5197  H     
46   H        39.2002  134.8095   27.2000  H     
47   H        39.3861  135.8008   25.7401  H     
48   H        37.8164  135.7074   26.5519  H     
49   H        42.1055  132.8995   29.7757  H     
50   H        43.1244  131.5356   30.2471  H     
51   H        42.7192  132.7766   31.4337  H     
52   H        32.0115  135.2809   37.8579  H     
53   H        31.2226  133.7656   38.2862  H     
54   H        31.0516  134.4068   36.6527  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    7 1
     3    1   16 1
     4    2    3 1
     5    3   17 2
     6    3   25 1
     7    4    5 2
     8    4   16 1
     9    4   17 1
    10    5    6 1
    11    5   22 1
    12    6   18 2
    13    7    8 1
    14    8    9 1
    15    8   10 2
    16    9   13 2
    17   10   11 1
    18   11   12 2
    19   12   13 1
    20   12   27 1
    21   14   27 2
    22   15   27 2
    23   16   18 1
    24   19   20 1
    25   19   25 1
    26   20   21 1
    27   20   26 1
    28   22   23 1
    29   22   24 1
    30   27   28 1
    31    2   29 1
    32    6   30 1
    33    7   31 1
    34    9   32 1
    35   10   33 1
    36   11   34 1
    37   13   35 1
    38   19   36 1
    39   19   37 1
    40   20   38 1
    41   21   39 1
    42   21   40 1
    43   21   41 1
    44   22   42 1
    45   23   43 1
    46   23   44 1
    47   23   45 1
    48   24   46 1
    49   24   47 1
    50   24   48 1
    51   26   49 1
    52   26   50 1
    53   26   51 1
    54   28   52 1
    55   28   53 1
    56   28   54 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7107
  Crash		| -2.7777
  Polar		| 2.0021
  FragIndex	| 1
  FragRMSD	| 0.887

@<TRIPOS>MOLECULE
BindingDB_11447
 50 53 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.4189  135.3956   35.3612  C     
2    C        35.0510  136.1795   34.3785  C     
3    C        35.8579  135.5835   33.3865  C     
4    C        36.0095  134.1760   33.4014  C     
5    C        35.3309  133.3872   34.3511  C     
6    C        34.5205  133.9905   35.3368  C     
7    N        36.4204  136.4061   32.4618  N     
8    C        37.4139  136.1651   31.5981  C     
9    C        38.5202  135.4602   31.9410  C     
10   C        39.5208  135.2583   31.0211  C     
11   C        38.3804  136.5573   29.4794  C     
12   C        36.9296  137.8099   28.5897  C     
13   N        39.4562  135.8073   29.8112  N     
14   N        37.3860  136.7460   30.3744  N     
15   N        36.4929  137.5128   29.8272  N     
16   N        38.1099  137.2206   28.3528  N     
17   N        32.4063  133.8672   37.2640  N     
18   S        33.6343  133.0191   36.4866  S     
19   O        32.9833  131.7566   35.7682  O     
20   O        34.6563  132.5384   37.6039  O     
21   C        40.8795  133.3371   30.7148  C     
22   C        39.9925  132.1394   31.1926  C     
23   C        38.5797  132.0644   30.5223  C     
24   C        38.6231  131.5670   29.0543  C     
25   C        39.3683  130.2153   28.9531  C     
26   C        40.7888  130.2856   29.5673  C     
27   C        40.7259  130.7670   31.0401  C     
28   O        40.6051  134.5750   31.3958  O     
29   H        33.8729  135.8672   36.0852  H     
30   H        34.9419  137.1973   34.4070  H     
31   H        36.5658  133.7069   32.6829  H     
32   H        35.4178  132.3694   34.3035  H     
33   H        36.0182  137.2899   32.4111  H     
34   H        38.6333  135.1098   32.8641  H     
35   H        36.4403  138.4060   27.9226  H     
36   H        32.0798  133.5652   38.1277  H     
37   H        31.9266  134.5603   36.7826  H     
38   H        41.9208  133.1259   30.9581  H     
39   H        40.8307  133.4558   29.6300  H     
40   H        39.8274  132.2885   32.2647  H     
41   H        37.9558  131.3695   31.0962  H     
42   H        38.0799  133.0333   30.5506  H     
43   H        37.6030  131.4448   28.6813  H     
44   H        39.1159  132.3078   28.4206  H     
45   H        38.7909  129.4491   29.4762  H     
46   H        39.4350  129.9259   27.9043  H     
47   H        41.2527  129.2962   29.5255  H     
48   H        41.4130  130.9681   28.9844  H     
49   H        41.7414  130.8277   31.4443  H     
50   H        40.1967  130.0108   31.6289  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   28 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   21   22 1
    25   21   28 1
    26   22   23 1
    27   22   27 1
    28   23   24 1
    29   24   25 1
    30   25   26 1
    31   26   27 1
    32    1   29 1
    33    2   30 1
    34    4   31 1
    35    5   32 1
    36    7   33 1
    37    9   34 1
    38   12   35 1
    39   17   36 1
    40   17   37 1
    41   21   38 1
    42   21   39 1
    43   22   40 1
    44   23   41 1
    45   23   42 1
    46   24   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   27   50 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.3875
  Crash		| -2.4613
  Polar		| 2.9184
  FragIndex	| 1
  FragRMSD	| 1.119

@<TRIPOS>MOLECULE
BindingDB_11448
 47 50 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.4631  132.8188   34.1222  C     
2    C        35.9921  133.6924   33.1438  C     
3    C        35.7704  135.0994   33.2380  C     
4    C        34.9887  135.5808   34.3001  C     
5    C        34.4797  134.7085   35.2831  C     
6    C        34.7250  133.3199   35.2071  C     
7    N        36.2784  136.0108   32.3569  N     
8    C        37.3037  135.9148   31.5031  C     
9    C        38.4095  135.1664   31.7559  C     
10   C        39.4485  135.1123   30.8263  C     
11   C        38.3490  136.6747   29.5134  C     
12   C        36.9119  138.0248   28.7689  C     
13   N        39.4165  135.8666   29.7318  N     
14   N        37.3208  136.6954   30.3824  N     
15   N        36.4372  137.5191   29.9231  N     
16   N        38.1113  137.5079   28.4942  N     
17   N        35.0021  130.8406   36.6620  N     
18   S        34.1057  132.2380   36.4211  S     
19   O        33.6854  132.8621   37.8220  O     
20   O        32.7425  131.7067   35.7878  O     
21   O        40.5002  134.3007   30.9812  O     
22   C        40.2350  132.8757   30.8905  C     
23   C        41.3202  130.5950   31.1696  C     
24   C        40.6939  130.0917   29.8428  C     
25   C        39.4148  130.8801   29.4615  C     
26   C        39.6180  132.4221   29.5249  C     
27   C        41.5673  132.1219   31.1339  C     
28   H        35.6281  131.8181   34.0171  H     
29   H        36.4890  133.2921   32.3500  H     
30   H        34.7892  136.5926   34.3811  H     
31   H        33.9335  135.0933   36.0603  H     
32   H        35.8273  136.8884   32.3819  H     
33   H        38.5056  134.6752   32.6108  H     
34   H        36.4236  138.6951   28.1833  H     
35   H        34.6138  129.9777   36.4380  H     
36   H        35.9476  130.9094   36.9036  H     
37   H        39.5432  132.5860   31.6921  H     
38   H        40.6550  130.3491   32.0053  H     
39   H        42.2688  130.0713   31.3425  H     
40   H        41.4285  130.1829   29.0389  H     
41   H        40.4372  129.0329   29.9445  H     
42   H        39.1043  130.6026   28.4458  H     
43   H        38.6059  130.6052   30.1408  H     
44   H        38.6429  132.8934   29.3844  H     
45   H        40.2637  132.7434   28.6981  H     
46   H        42.2931  132.3656   30.3486  H     
47   H        42.0001  132.4356   32.0833  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   21 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   21   22 1
    25   22   26 1
    26   22   27 1
    27   23   24 1
    28   23   27 1
    29   24   25 1
    30   25   26 1
    31    1   28 1
    32    2   29 1
    33    4   30 1
    34    5   31 1
    35    7   32 1
    36    9   33 1
    37   12   34 1
    38   17   35 1
    39   17   36 1
    40   22   37 1
    41   23   38 1
    42   23   39 1
    43   24   40 1
    44   24   41 1
    45   25   42 1
    46   25   43 1
    47   26   44 1
    48   26   45 1
    49   27   46 1
    50   27   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.9104
  Crash		| -0.9817
  Polar		| 2.7447
  FragIndex	| 1
  FragRMSD	| 0.648

@<TRIPOS>MOLECULE
BindingDB_11449
 48 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.4163  135.2407   35.3464  C     
2    C        35.0558  135.9753   34.3299  C     
3    C        35.7762  135.3299   33.3114  C     
4    C        35.8033  133.9065   33.3131  C     
5    C        35.1417  133.1665   34.3102  C     
6    C        34.4559  133.8299   35.3446  C     
7    N        36.3784  136.1265   32.3827  N     
8    C        37.3501  135.8405   31.5036  C     
9    C        38.3322  134.9415   31.7546  C     
10   C        39.2988  134.6468   30.7796  C     
11   C        38.4000  136.3467   29.4397  C     
12   C        37.1374  137.8854   28.7132  C     
13   N        39.3325  135.3816   29.6324  N     
14   N        37.4304  136.5652   30.3558  N     
15   N        36.6553  137.5091   29.9115  N     
16   N        38.2252  137.1703   28.4025  N     
17   N        32.4725  133.8243   37.3792  N     
18   S        33.6226  132.9072   36.5622  S     
19   O        32.8962  131.6420   35.9301  O     
20   O        34.7082  132.4570   37.6299  O     
21   C        41.0890  133.0614   30.0910  C     
22   C        41.4617  130.8027   31.3148  C     
23   C        40.8137  130.0453   30.1277  C     
24   C        39.7864  130.9314   29.3739  C     
25   C        40.4181  132.2760   28.9205  C     
26   C        42.0962  132.1454   30.8563  C     
27   N        40.1406  133.6121   31.0084  N     
28   H        33.9233  135.7420   36.0938  H     
29   H        35.0037  137.0031   34.3590  H     
30   H        36.2358  133.3793   32.5591  H     
31   H        35.1668  132.1462   34.2673  H     
32   H        36.0496  137.0449   32.3518  H     
33   H        38.3865  134.4812   32.6339  H     
34   H        36.7177  138.5976   28.1167  H     
35   H        32.1932  133.5814   38.2781  H     
36   H        32.0409  134.5680   36.9270  H     
37   H        41.6625  133.8875   29.6638  H     
38   H        40.7044  130.9915   32.0768  H     
39   H        42.2378  130.1715   31.7593  H     
40   H        41.5999  129.7222   29.4281  H     
41   H        40.3105  129.1448   30.4973  H     
42   H        39.4269  130.3896   28.4943  H     
43   H        38.9335  131.1268   30.0229  H     
44   H        39.6425  132.8835   28.4496  H     
45   H        41.1731  132.0745   28.1585  H     
46   H        42.9472  131.9264   30.2079  H     
47   H        42.4823  132.6745   31.7344  H     
48   H        40.0579  133.1705   31.8654  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   27 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   21   25 1
    25   21   26 1
    26   21   27 1
    27   22   23 1
    28   22   26 1
    29   23   24 1
    30   24   25 1
    31    1   28 1
    32    2   29 1
    33    4   30 1
    34    5   31 1
    35    7   32 1
    36    9   33 1
    37   12   34 1
    38   17   35 1
    39   17   36 1
    40   21   37 1
    41   22   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   24   42 1
    46   24   43 1
    47   25   44 1
    48   25   45 1
    49   26   46 1
    50   26   47 1
    51   27   48 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.7723
  Crash		| -1.6003
  Polar		| 2.5464
  FragIndex	| 1
  FragRMSD	| 0.913

@<TRIPOS>MOLECULE
BindingDB_11450
 49 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.4724  135.3226   35.3808  C     
2    C        35.0385  136.0053   34.2887  C     
3    C        35.7491  135.3003   33.2947  C     
4    C        35.8268  133.8873   33.3658  C     
5    C        35.1728  133.1915   34.4143  C     
6    C        34.4754  133.9133   35.4276  C     
7    N        36.3519  136.0482   32.3609  N     
8    C        37.3951  135.7850   31.5608  C     
9    C        38.3965  134.8934   31.8373  C     
10   C        39.3551  134.5881   30.8525  C     
11   C        38.4845  136.3316   29.5412  C     
12   C        37.1837  137.8411   28.7961  C     
13   N        39.4128  135.3483   29.7207  N     
14   N        37.4811  136.5078   30.4299  N     
15   N        36.6732  137.4107   29.9664  N     
16   N        38.3239  137.1705   28.5088  N     
17   N        32.3044  133.9524   37.4383  N     
18   S        33.5248  133.0974   36.6451  S     
19   O        32.8373  131.7796   36.0818  O     
20   O        34.4723  132.6731   37.8395  O     
21   N        40.1322  133.4805   31.0313  N     
22   C        41.1115  132.9327   30.1310  C     
23   C        42.0723  131.9752   30.8983  C     
24   C        41.3496  130.6790   31.3660  C     
25   C        40.6636  129.9147   30.2035  C     
26   C        39.7349  130.8596   29.3845  C     
27   C        40.4379  132.1738   28.9481  C     
28   O        41.6626  129.2802   29.4182  O     
29   H        34.0183  135.8948   36.1051  H     
30   H        34.9853  137.0398   34.2647  H     
31   H        36.3794  133.4066   32.6233  H     
32   H        35.1846  132.1750   34.4266  H     
33   H        35.9779  136.9266   32.2800  H     
34   H        38.3671  134.3890   32.7484  H     
35   H        36.7460  138.5535   28.1977  H     
36   H        31.9183  133.5862   38.2671  H     
37   H        31.8480  134.6882   36.9782  H     
38   H        39.9629  132.9788   31.8421  H     
39   H        41.7125  133.7428   29.7212  H     
40   H        42.9068  131.7002   30.2386  H     
41   H        42.5126  132.4904   31.7556  H     
42   H        42.0652  130.0195   31.8536  H     
43   H        40.5845  130.9435   32.1047  H     
44   H        40.0549  129.1192   30.6314  H     
45   H        39.3668  130.3376   28.5010  H     
46   H        38.8645  131.1271   29.9951  H     
47   H        39.7207  132.8306   28.4422  H     
48   H        41.2193  131.9196   28.2234  H     
49   H        41.1769  128.8810   28.6403  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   21 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   22   21 1
    25   22   23 1
    26   22   27 1
    27   23   24 1
    28   24   25 1
    29   25   26 1
    30   25   28 1
    31   26   27 1
    32    1   29 1
    33    2   30 1
    34    4   31 1
    35    5   32 1
    36    7   33 1
    37    9   34 1
    38   12   35 1
    39   17   36 1
    40   17   37 1
    41   21   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   24   42 1
    46   24   43 1
    47   25   44 1
    48   26   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
    52   28   49 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.2453
  Crash		| -1.7380
  Polar		| 3.1420
  FragIndex	| 1
  FragRMSD	| 0.912

@<TRIPOS>MOLECULE
BindingDB_11451
 44 46 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.6230  135.1732   35.2576  C     
2    C        35.2791  135.8757   34.2310  C     
3    C        35.9553  135.2056   33.1923  C     
4    C        35.8757  133.7872   33.1630  C     
5    C        35.1934  133.0773   34.1766  C     
6    C        34.5593  133.7657   35.2326  C     
7    N        36.5577  136.0027   32.2670  N     
8    C        37.4115  135.7727   31.2576  C     
9    C        38.4249  134.8735   31.2852  C     
10   C        39.3499  134.7602   30.2150  C     
11   C        38.1954  136.5424   29.1658  C     
12   C        36.8355  138.1172   28.7788  C     
13   N        39.1825  135.6300   29.1717  N     
14   N        37.3405  136.6145   30.1986  N     
15   N        36.5011  137.5821   29.9641  N     
16   N        37.8933  137.4839   28.2590  N     
17   N        32.5611  133.8266   37.2854  N     
18   S        33.7090  132.8956   36.4799  S     
19   O        32.9750  131.6193   35.8663  O     
20   O        34.7663  132.4433   37.5756  O     
21   N        40.4029  133.8688   30.1369  N     
22   C        41.2321  133.8154   28.9276  C     
23   C        40.4952  133.1431   27.7425  C     
24   C        40.7219  132.9780   31.2530  C     
25   C        41.7454  131.8210   31.0906  C     
26   H        34.1753  135.7044   36.0060  H     
27   H        35.2941  136.8989   34.2696  H     
28   H        36.2833  133.2460   32.3935  H     
29   H        35.1387  132.0548   34.1232  H     
30   H        36.2939  136.9311   32.3569  H     
31   H        38.5501  134.3284   32.1011  H     
32   H        36.3516  138.8996   28.3398  H     
33   H        32.2357  133.5491   38.1637  H     
34   H        32.0736  134.5219   36.7954  H     
35   H        41.5460  134.8181   28.6314  H     
36   H        42.1805  133.2763   29.0951  H     
37   H        40.1431  132.1546   28.0521  H     
38   H        41.1802  133.0281   26.8962  H     
39   H        39.6415  133.7398   27.4260  H     
40   H        41.0494  133.6091   32.0864  H     
41   H        39.8102  132.4599   31.5654  H     
42   H        41.4435  131.1407   30.2882  H     
43   H        41.7872  131.2281   32.0405  H     
44   H        42.7612  132.1740   30.9115  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   21 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   21   22 1
    25   21   24 1
    26   22   23 1
    27   24   25 1
    28    1   26 1
    29    2   27 1
    30    4   28 1
    31    5   29 1
    32    7   30 1
    33    9   31 1
    34   12   32 1
    35   17   33 1
    36   17   34 1
    37   22   35 1
    38   22   36 1
    39   23   37 1
    40   23   38 1
    41   23   39 1
    42   24   40 1
    43   24   41 1
    44   25   42 1
    45   25   43 1
    46   25   44 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.5910
  Crash		| -1.7120
  Polar		| 2.4772
  FragIndex	| 1
  FragRMSD	| 0.978

@<TRIPOS>MOLECULE
BindingDB_11452
 51 54 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.4263  135.3532   35.5826  C     
2    C        35.1021  136.0724   34.5835  C     
3    C        35.7918  135.4219   33.5568  C     
4    C        35.7614  133.9978   33.5181  C     
5    C        35.0373  133.2690   34.5004  C     
6    C        34.3729  133.9417   35.5347  C     
7    N        36.4255  136.1899   32.6254  N     
8    C        37.3452  135.8755   31.7144  C     
9    C        38.3133  134.9685   31.9240  C     
10   C        39.2436  134.6564   30.9202  C     
11   C        38.2885  136.3534   29.5894  C     
12   C        36.9884  137.8680   28.9005  C     
13   N        39.2253  135.3775   29.7505  N     
14   N        37.3762  136.5849   30.5477  N     
15   N        36.5758  137.5120   30.1305  N     
16   N        38.0654  137.1525   28.5468  N     
17   N        32.1928  133.9436   37.3643  N     
18   S        33.4481  133.0467   36.7092  S     
19   O        32.8441  131.7128   36.0818  O     
20   O        34.4325  132.6995   37.9083  O     
21   N        40.0682  133.6046   31.0959  N     
22   C        40.9474  133.0169   30.1399  C     
23   C        40.1573  132.3151   28.9870  C     
24   C        39.4473  131.0184   29.4601  C     
25   C        40.4312  130.0189   30.1299  C     
26   C        41.2473  130.6958   31.2672  C     
27   C        41.9262  132.0201   30.8232  C     
28   N        41.3099  129.4142   29.1173  N     
29   H        33.9633  135.8592   36.3398  H     
30   H        35.0996  137.1018   34.6340  H     
31   H        36.1905  133.4819   32.7616  H     
32   H        35.0072  132.2529   34.4195  H     
33   H        36.1353  137.1270   32.6255  H     
34   H        38.3976  134.4911   32.7947  H     
35   H        36.5318  138.5650   28.3160  H     
36   H        31.9005  133.7815   38.2785  H     
37   H        31.7723  134.6354   36.8296  H     
38   H        40.0247  133.1670   31.9801  H     
39   H        41.5497  133.8213   29.6985  H     
40   H        39.4093  132.9908   28.5671  H     
41   H        40.8534  132.0756   28.1796  H     
42   H        38.6617  131.2807   30.1769  H     
43   H        38.9634  130.5381   28.6045  H     
44   H        39.8443  129.1986   30.5602  H     
45   H        40.5759  130.9010   32.1051  H     
46   H        42.0085  129.9984   31.6231  H     
47   H        42.7362  131.7822   30.1308  H     
48   H        42.3783  132.4931   31.6996  H     
49   H        40.7321  128.9601   28.4112  H     
50   H        41.9042  128.7114   29.5559  H     
51   H        41.8880  130.1309   28.6771  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    6   18 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   21 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 am
    22   18   19 2
    23   18   20 2
    24   22   21 1
    25   22   23 1
    26   22   27 1
    27   23   24 1
    28   24   25 1
    29   25   26 1
    30   25   28 1
    31   26   27 1
    32    1   29 1
    33    2   30 1
    34    4   31 1
    35    5   32 1
    36    7   33 1
    37    9   34 1
    38   12   35 1
    39   17   36 1
    40   17   37 1
    41   21   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   24   42 1
    46   24   43 1
    47   25   44 1
    48   26   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
    52   28   49 1
    53   28   50 1
    54   28   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.3095
  Crash		| -1.8556
  Polar		| 3.3109
  FragIndex	| 1
  FragRMSD	| 0.958

@<TRIPOS>MOLECULE
BindingDB_11453
 57 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        35.0420  133.0578   34.2359  C     
2    C        35.6345  133.8746   33.2380  C     
3    C        35.6061  135.2870   33.3563  C     
4    C        34.9285  135.8677   34.4482  C     
5    C        34.3673  135.0568   35.4506  C     
6    C        34.4271  133.6474   35.3557  C     
7    N        36.2171  136.1300   32.4777  N     
8    C        37.2079  135.8786   31.6124  C     
9    C        38.1828  134.9842   31.8799  C     
10   C        39.1844  134.7326   30.9173  C     
11   C        38.2818  136.4275   29.5704  C     
12   C        37.0355  137.9776   28.8595  C     
13   N        39.2176  135.4649   29.7773  N     
14   N        37.3011  136.6257   30.4835  N     
15   N        36.5323  137.5714   30.0395  N     
16   N        38.1296  137.2617   28.5491  N     
17   S        33.7727  132.6143   36.5965  S     
18   O        32.7700  133.3637   37.5810  O     
19   O        32.8457  131.5837   35.8159  O     
20   N        40.0728  133.7326   31.1646  N     
21   C        40.9863  133.1725   30.2169  C     
22   C        40.2113  132.4827   29.0458  C     
23   C        39.4443  131.2188   29.5189  C     
24   C        40.3583  130.2000   30.2533  C     
25   C        41.1910  130.8691   31.3826  C     
26   C        41.9352  132.1435   30.9017  C     
27   N        41.2348  129.4906   29.3071  N     
28   N        34.9745  131.7988   37.4699  N     
29   C        35.6977  132.5669   38.4414  C     
30   C        34.9304  130.3686   37.5735  C     
31   H        35.0967  132.0443   34.1361  H     
32   H        36.0686  133.4234   32.4358  H     
33   H        34.8976  136.8871   34.5494  H     
34   H        33.9296  135.5036   36.2625  H     
35   H        35.9032  137.0563   32.5101  H     
36   H        38.2026  134.4816   32.7310  H     
37   H        36.6320  138.7038   28.2691  H     
38   H        40.0136  133.3037   32.0335  H     
39   H        41.6063  133.9753   29.8097  H     
40   H        39.5021  133.1837   28.5988  H     
41   H        40.9247  132.2066   28.2671  H     
42   H        38.6408  131.5252   30.1931  H     
43   H        38.9776  130.7388   28.6540  H     
44   H        39.7180  129.4368   30.7085  H     
45   H        40.5223  131.1340   32.2028  H     
46   H        41.9159  130.1525   31.7728  H     
47   H        42.7170  131.8511   30.1931  H     
48   H        42.4321  132.6148   31.7549  H     
49   H        40.6613  129.0200   28.6119  H     
50   H        41.7802  128.7920   29.8118  H     
51   H        41.8685  130.1328   28.8275  H     
52   H        35.9791  133.5441   38.0391  H     
53   H        36.6173  132.0630   38.7408  H     
54   H        35.0802  132.7195   39.3302  H     
55   H        34.2015  130.0721   38.3315  H     
56   H        35.9055  129.9675   37.8577  H     
57   H        34.6591  129.9062   36.6208  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    6   17 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   20 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 2
    22   17   19 2
    23   17   28 1
    24   21   20 1
    25   21   22 1
    26   21   26 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   24   27 1
    31   25   26 1
    32   28   29 1
    33   28   30 1
    34    1   31 1
    35    2   32 1
    36    4   33 1
    37    5   34 1
    38    7   35 1
    39    9   36 1
    40   12   37 1
    41   20   38 1
    42   21   39 1
    43   22   40 1
    44   22   41 1
    45   23   42 1
    46   23   43 1
    47   24   44 1
    48   25   45 1
    49   25   46 1
    50   26   47 1
    51   26   48 1
    52   27   49 1
    53   27   50 1
    54   27   51 1
    55   29   52 1
    56   29   53 1
    57   29   54 1
    58   30   55 1
    59   30   56 1
    60   30   57 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6219
  Crash		| -1.6849
  Polar		| 3.2465
  FragIndex	| 1
  FragRMSD	| 0.295

@<TRIPOS>MOLECULE
BindingDB_11454
 52 55 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.3779  135.1005   35.4459  C     
2    C        34.9484  135.8947   34.4332  C     
3    C        35.6806  135.3105   33.3756  C     
4    C        35.7410  133.8953   33.3177  C     
5    C        35.1361  133.0957   34.3036  C     
6    C        34.4703  133.6920   35.3907  C     
7    N        36.2789  136.1509   32.4930  N     
8    C        37.2757  135.9042   31.6264  C     
9    C        38.2755  135.0245   31.8832  C     
10   C        39.2332  134.7325   30.9077  C     
11   C        38.2931  136.3994   29.5500  C     
12   C        37.0185  137.9255   28.8273  C     
13   N        39.2331  135.4420   29.7439  N     
14   N        37.3295  136.6130   30.4738  N     
15   N        36.5530  137.5599   30.0339  N     
16   N        38.1041  137.2031   28.5009  N     
17   S        33.7447  132.6886   36.6161  S     
18   O        32.8225  133.5001   37.6224  O     
19   O        32.8137  131.6488   35.8603  O     
20   N        40.0808  133.7041   31.1342  N     
21   C        40.9756  133.1076   30.1865  C     
22   C        40.2216  132.4145   29.0051  C     
23   C        39.4442  131.1521   29.4624  C     
24   C        40.3470  130.1377   30.2161  C     
25   C        41.1534  130.8119   31.3689  C     
26   C        41.9106  132.0863   30.8984  C     
27   N        41.2608  129.4538   29.2844  N     
28   C        35.0089  131.7826   37.5207  C     
29   H        33.9024  135.5552   36.2325  H     
30   H        34.8597  136.9157   34.5056  H     
31   H        36.1879  133.4274   32.5280  H     
32   H        35.1849  132.0738   34.2197  H     
33   H        35.9128  137.0526   32.4921  H     
34   H        38.3348  134.5690   32.7620  H     
35   H        36.6125  138.6516   28.2416  H     
36   H        40.0264  133.2775   32.0050  H     
37   H        41.6068  133.8947   29.7698  H     
38   H        39.5127  133.1055   28.5431  H     
39   H        40.9463  132.1389   28.2323  H     
40   H        38.6122  131.4535   30.1149  H     
41   H        39.0062  130.6697   28.5767  H     
42   H        39.7043  129.3608   30.6462  H     
43   H        40.4561  131.0801   32.1677  H     
44   H        41.8692  130.0945   31.7797  H     
45   H        42.7183  131.7880   30.2185  H     
46   H        42.3807  132.5578   31.7742  H     
47   H        40.7096  129.0210   28.5313  H     
48   H        41.7802  128.7284   29.7862  H     
49   H        41.9139  130.1260   28.8713  H     
50   H        35.6128  131.2052   36.8279  H     
51   H        34.5416  131.1059   38.2295  H     
52   H        35.6445  132.4805   38.0604  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    6   17 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   20 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 2
    22   17   19 2
    23   17   28 1
    24   21   20 1
    25   21   22 1
    26   21   26 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   24   27 1
    31   25   26 1
    32    1   29 1
    33    2   30 1
    34    4   31 1
    35    5   32 1
    36    7   33 1
    37    9   34 1
    38   12   35 1
    39   20   36 1
    40   21   37 1
    41   22   38 1
    42   22   39 1
    43   23   40 1
    44   23   41 1
    45   24   42 1
    46   25   43 1
    47   25   44 1
    48   26   45 1
    49   26   46 1
    50   27   47 1
    51   27   48 1
    52   27   49 1
    53   28   50 1
    54   28   51 1
    55   28   52 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.6109
  Crash		| -1.4600
  Polar		| 3.1635
  FragIndex	| 1
  FragRMSD	| 0.315

@<TRIPOS>MOLECULE
BindingDB_11455
 59 63 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        34.9729  133.3866   34.4919  C     
2    C        35.6384  134.1054   33.4831  C     
3    C        35.7374  135.5183   33.5287  C     
4    C        35.1036  136.1945   34.5969  C     
5    C        34.4649  135.4795   35.6278  C     
6    C        34.4026  134.0692   35.5851  C     
7    N        36.3623  136.2956   32.6028  N     
8    C        37.2920  135.9733   31.6803  C     
9    C        38.2880  135.0793   31.9055  C     
10   C        39.2018  134.7675   30.8941  C     
11   C        38.2390  136.4321   29.5543  C     
12   C        36.9380  137.9500   28.8631  C     
13   N        39.1738  135.4718   29.7266  N     
14   N        37.3198  136.6716   30.5188  N     
15   N        36.5251  137.6055   30.0920  N     
16   N        38.0101  137.2274   28.5079  N     
17   S        33.6063  133.1605   36.8463  S     
18   O        32.7028  132.0455   36.1599  O     
19   O        34.7235  132.3764   37.6615  O     
20   N        40.0422  133.7284   31.1050  N     
21   C        40.9046  133.1301   30.1236  C     
22   C        40.1075  132.4043   28.9975  C     
23   C        39.4187  131.1025   29.4925  C     
24   C        40.4224  130.1237   30.1590  C     
25   C        41.2438  130.8229   31.2820  C     
26   C        41.9043  132.1488   30.8103  C     
27   N        41.3025  129.5206   29.1438  N     
28   C        32.6441  134.1263   37.9372  C     
29   C        31.0797  135.7430   39.6593  C     
30   C        30.5194  135.2251   38.4746  C     
31   C        31.3002  134.4285   37.6198  C     
32   C        33.1951  134.6516   39.1278  C     
33   C        32.4187  135.4557   39.9849  C     
34   H        34.9171  132.3656   34.4184  H     
35   H        35.9825  133.5726   32.6840  H     
36   H        35.1220  137.2172   34.6460  H     
37   H        34.0560  135.9999   36.4081  H     
38   H        36.1011  137.2276   32.6137  H     
39   H        38.3817  134.6413   32.7985  H     
40   H        36.4818  138.6455   28.2716  H     
41   H        40.0096  133.3065   31.9775  H     
42   H        41.4906  133.9303   29.6666  H     
43   H        39.3438  133.0664   28.5841  H     
44   H        40.7909  132.1659   28.1778  H     
45   H        38.6416  131.3598   30.2170  H     
46   H        38.9337  130.6039   28.6505  H     
47   H        39.8585  129.2996   30.6056  H     
48   H        40.5779  131.0341   32.1220  H     
49   H        42.0197  130.1408   31.6374  H     
50   H        42.7057  131.9098   30.1047  H     
51   H        42.3663  132.6367   31.6760  H     
52   H        40.7256  129.0361   28.4564  H     
53   H        41.9209  128.8414   29.5865  H     
54   H        41.8559  130.2404   28.6824  H     
55   H        30.5186  136.3393   40.2717  H     
56   H        29.5423  135.4333   38.2370  H     
57   H        30.8822  134.0701   36.7595  H     
58   H        34.1677  134.4587   39.3801  H     
59   H        32.8258  135.8354   40.8474  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    6   17 1
     9    7    8 1
    10    8    9 2
    11    8   14 1
    12    9   10 1
    13   10   13 2
    14   10   20 1
    15   11   13 1
    16   11   14 1
    17   11   16 2
    18   12   15 2
    19   12   16 1
    20   14   15 1
    21   17   18 2
    22   17   19 2
    23   17   28 1
    24   21   20 1
    25   21   22 1
    26   21   26 1
    27   22   23 1
    28   23   24 1
    29   24   25 1
    30   24   27 1
    31   25   26 1
    32   28   31 2
    33   28   32 1
    34   29   30 2
    35   29   33 1
    36   30   31 1
    37   32   33 2
    38    1   34 1
    39    2   35 1
    40    4   36 1
    41    5   37 1
    42    7   38 1
    43    9   39 1
    44   12   40 1
    45   20   41 1
    46   21   42 1
    47   22   43 1
    48   22   44 1
    49   23   45 1
    50   23   46 1
    51   24   47 1
    52   25   48 1
    53   25   49 1
    54   26   50 1
    55   26   51 1
    56   27   52 1
    57   27   53 1
    58   27   54 1
    59   29   55 1
    60   30   56 1
    61   31   57 1
    62   32   58 1
    63   33   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.8940
  Crash		| -1.9607
  Polar		| 2.6111
  FragIndex	| 1
  FragRMSD	| 0.699