@<TRIPOS>MOLECULE
BindingDB_16499
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6907   18.9482   -8.2129  C     
2    C         7.4374   20.4093   -7.7743  C     
3    O         8.9618   18.4652   -7.7509  O     
4    C        10.1962   18.8481   -8.1849  C     
5    O        10.3530   19.7676   -9.1653  O     
6    C        11.3650   18.3035   -7.5046  C     
7    C        12.7147   18.2246   -8.2052  C     
8    C        13.9376   18.0818   -7.4671  C     
9    O        14.9407   18.5788   -7.9591  O     
10   N        13.9795   17.5206   -6.2651  N     
11   C        15.1249   17.2928   -5.4239  C     
12   C        15.0645   15.9033   -4.9799  C     
13   O        13.9979   15.4537   -4.5683  O     
14   C        15.1310   18.3545   -4.2591  C     
15   C        15.8612   17.8520   -2.9637  C     
16   C        15.7527   19.7127   -4.7315  C     
17   C        15.0774   21.0082   -4.2055  C     
18   O        11.8196   17.1013   -8.1495  O     
19   N        16.1745   15.1581   -4.9448  N     
20   C        16.2840   13.8087   -4.4695  C     
21   C        17.7136   13.2612   -4.7584  C     
22   C        15.9700   13.7039   -3.0219  C     
23   O        14.8988   12.9829   -2.6026  O     
24   O        16.6613   14.4401   -2.1106  O     
25   H         6.9130   18.3116   -7.7823  H     
26   H         7.6371   18.8629   -9.3056  H     
27   H         7.6103   20.5085   -6.7009  H     
28   H         6.4075   20.6885   -7.9992  H     
29   H         8.1033   21.0833   -8.3049  H     
30   H        11.3357   18.2215   -6.4196  H     
31   H        12.7581   18.6833   -9.2023  H     
32   H        13.1307   17.2128   -5.9101  H     
33   H        16.0441   17.4309   -5.9918  H     
34   H        14.0865   18.5450   -3.9600  H     
35   H        15.4026   16.9490   -2.5734  H     
36   H        15.8126   18.5888   -2.1588  H     
37   H        16.9173   17.6349   -3.1715  H     
38   H        16.8164   19.7489   -4.4559  H     
39   H        15.7012   19.7836   -5.8224  H     
40   H        14.0218   21.0258   -4.5026  H     
41   H        15.5633   21.8906   -4.6304  H     
42   H        15.1411   21.0776   -3.1166  H     
43   H        16.9933   15.5773   -5.2558  H     
44   H        15.5827   13.1869   -5.0342  H     
45   H        17.9320   13.3079   -5.8347  H     
46   H        17.7942   12.2117   -4.4407  H     
47   H        18.4625   13.8594   -4.2261  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   22 1
    23   22   23 2
    24   22   24 1
    25    1   25 1
    26    1   26 1
    27    2   27 1
    28    2   28 1
    29    2   29 1
    30    6   30 1
    31    7   31 1
    32   10   32 1
    33   11   33 1
    34   14   34 1
    35   15   35 1
    36   15   36 1
    37   15   37 1
    38   16   38 1
    39   16   39 1
    40   17   40 1
    41   17   41 1
    42   17   42 1
    43   19   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.5900
  Crash		| -1.5291
  Polar		| 2.6548
  FragIndex	| 1
  FragRMSD	| 0.566

@<TRIPOS>MOLECULE
BindingDB_16500
 56 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6521   18.9491   -8.2649  C     
2    C         7.3901   20.4142   -7.8586  C     
3    O         8.9294   18.4872   -7.8048  O     
4    C        10.1608   18.8566   -8.2246  C     
5    O        10.3410   19.7494   -9.2261  O     
6    C        11.3223   18.2779   -7.5336  C     
7    C        12.6933   18.2904   -8.1939  C     
8    C        13.9258   18.1038   -7.4620  C     
9    O        14.9463   18.5713   -7.9679  O     
10   N        13.9591   17.5294   -6.2786  N     
11   C        15.1000   17.2913   -5.4240  C     
12   C        15.0537   15.8964   -5.0016  C     
13   O        14.0714   15.4651   -4.3944  O     
14   C        15.0842   18.3479   -4.2486  C     
15   C        15.7540   17.8419   -2.9375  C     
16   C        15.7294   19.7133   -4.6968  C     
17   C        15.0625   20.9834   -4.1144  C     
18   O        11.8514   17.1255   -8.2033  O     
19   N        16.1187   15.1207   -5.1923  N     
20   C        16.3212   13.7648   -4.7739  C     
21   C        16.3325   13.7263   -3.2931  C     
22   O        15.4438   12.9604   -2.6192  O     
23   O        17.0961   14.5834   -2.5802  O     
24   C        17.6121   13.1243   -5.4199  C     
25   C        17.2769   12.3437   -6.7191  C     
26   C        18.8264   14.1121   -5.6380  C     
27   C        18.8501   14.9338   -6.9511  C     
28   H         6.8917   18.3186   -7.8113  H     
29   H         7.5835   18.8414   -9.3530  H     
30   H         7.5139   20.5315   -6.7784  H     
31   H         6.3673   20.6972   -8.1283  H     
32   H         8.0828   21.0846   -8.3671  H     
33   H        11.2729   18.1762   -6.4518  H     
34   H        12.7477   18.7586   -9.1746  H     
35   H        13.1130   17.2378   -5.9125  H     
36   H        16.0322   17.4429   -5.9838  H     
37   H        14.0342   18.5348   -3.9903  H     
38   H        15.1888   17.0155   -2.5097  H     
39   H        15.7747   18.6318   -2.1679  H     
40   H        16.7767   17.5103   -3.1249  H     
41   H        16.7934   19.7263   -4.4343  H     
42   H        15.6871   19.8188   -5.7870  H     
43   H        14.0764   21.1166   -4.5575  H     
44   H        15.6649   21.8660   -4.3580  H     
45   H        14.9642   20.9156   -3.0309  H     
46   H        16.8863   15.5672   -5.5653  H     
47   H        15.4625   13.1669   -5.1028  H     
48   H        17.9677   12.3662   -4.7173  H     
49   H        16.5712   11.5244   -6.5060  H     
50   H        18.1778   11.8986   -7.1433  H     
51   H        16.8159   12.9925   -7.4519  H     
52   H        18.9020   14.7951   -4.7930  H     
53   H        19.7520   13.5162   -5.6208  H     
54   H        19.0431   14.2912   -7.8042  H     
55   H        19.6583   15.6772   -6.9134  H     
56   H        17.9177   15.4698   -7.1284  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   19 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   20   21 1
    22   20   24 1
    23   21   22 2
    24   21   23 1
    25   24   25 1
    26   24   26 1
    27   26   27 1
    28    1   28 1
    29    1   29 1
    30    2   30 1
    31    2   31 1
    32    2   32 1
    33    6   33 1
    34    7   34 1
    35   10   35 1
    36   11   36 1
    37   14   37 1
    38   15   38 1
    39   15   39 1
    40   15   40 1
    41   16   41 1
    42   16   42 1
    43   17   43 1
    44   17   44 1
    45   17   45 1
    46   19   46 1
    47   20   47 1
    48   24   48 1
    49   25   49 1
    50   25   50 1
    51   25   51 1
    52   26   52 1
    53   26   53 1
    54   27   54 1
    55   27   55 1
    56   27   56 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5821
  Crash		| -2.1322
  Polar		| 2.7049
  FragIndex	| 1
  FragRMSD	| 0.650

@<TRIPOS>MOLECULE
BindingDB_16501
 51 51 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.7652   20.0124   -7.6760  C     
2    C         6.8992   19.1727   -8.6414  C     
3    O         8.9680   19.3396   -7.2909  O     
4    C        10.1270   19.2453   -7.9922  C     
5    O        10.2834   19.8560   -9.1921  O     
6    C        11.2386   18.4865   -7.4013  C     
7    C        12.5204   18.2366   -8.1784  C     
8    C        13.7483   18.0143   -7.4506  C     
9    O        14.7775   18.4502   -7.9516  O     
10   N        13.7466   17.3949   -6.2783  N     
11   C        14.8869   17.0411   -5.4762  C     
12   C        14.9367   15.6071   -5.2348  C     
13   O        13.9226   14.9197   -5.2738  O     
14   C        14.8573   17.8246   -4.1284  C     
15   C        14.8424   19.3645   -4.3022  C     
16   O        11.4827   17.2507   -8.0959  O     
17   N        16.1051   15.0600   -4.9320  N     
18   C        16.3885   13.6907   -4.6097  C     
19   C        16.4747   13.6408   -3.1268  C     
20   O        15.5811   12.9779   -2.3558  O     
21   O        17.4551   14.3332   -2.4941  O     
22   C        17.6447   13.1778   -5.4141  C     
23   C        17.2088   12.5300   -6.7632  C     
24   O        13.7507   17.4098   -3.3222  O     
25   C        18.7931   14.2311   -5.6084  C     
26   C        18.7127   15.1557   -6.8491  C     
27   H         8.0032   20.9788   -8.1276  H     
28   H         7.1909   20.1883   -6.7674  H     
29   H         7.4240   18.9793   -9.5806  H     
30   H         5.9747   19.7121   -8.8635  H     
31   H         6.6469   18.2151   -8.1771  H     
32   H        11.2402   18.3332   -6.3193  H     
33   H        12.5811   18.7242   -9.1550  H     
34   H        12.8880   17.1530   -5.9152  H     
35   H        15.8164   17.3048   -5.9994  H     
36   H        15.7560   17.5879   -3.5500  H     
37   H        15.6933   19.6872   -4.9106  H     
38   H        14.9048   19.8593   -3.3292  H     
39   H        13.9189   19.6906   -4.7966  H     
40   H        16.8680   15.6591   -4.8972  H     
41   H        15.5397   13.0367   -4.8556  H     
42   H        18.0597   12.3530   -4.8264  H     
43   H        16.5223   11.6989   -6.5956  H     
44   H        18.0802   12.1431   -7.2997  H     
45   H        16.7056   13.2588   -7.4075  H     
46   H        12.9630   17.9241   -3.6352  H     
47   H        18.8443   14.8646   -4.7152  H     
48   H        19.7416   13.6880   -5.6600  H     
49   H        18.9387   14.5940   -7.7554  H     
50   H        19.4322   15.9650   -6.7654  H     
51   H        17.7268   15.5991   -6.9560  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   16 1
     8    7    8 1
     9    7   16 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   17 am
    17   14   15 1
    18   14   24 1
    19   17   18 1
    20   18   19 1
    21   18   22 1
    22   19   20 2
    23   19   21 1
    24   22   23 1
    25   22   25 1
    26   25   26 1
    27    1   27 1
    28    1   28 1
    29    2   29 1
    30    2   30 1
    31    2   31 1
    32    6   32 1
    33    7   33 1
    34   10   34 1
    35   11   35 1
    36   14   36 1
    37   15   37 1
    38   15   38 1
    39   15   39 1
    40   17   40 1
    41   18   41 1
    42   22   42 1
    43   23   43 1
    44   23   44 1
    45   23   45 1
    46   24   46 1
    47   25   47 1
    48   25   48 1
    49   26   49 1
    50   26   50 1
    51   26   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5599
  Crash		| -1.6899
  Polar		| 3.6701
  FragIndex	| 1
  FragRMSD	| 0.702

@<TRIPOS>MOLECULE
BindingDB_16502
 59 61 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.9495   19.8323   -7.7703  C     
2    C        10.2368   19.0460   -8.1652  C     
3    O        10.3651   19.7259   -9.1764  O     
4    C        11.3702   18.3746   -7.5630  C     
5    C        12.7443   18.4084   -8.2214  C     
6    C        13.9777   18.1789   -7.4954  C     
7    O        15.0028   18.5517   -8.0532  O     
8    N        14.0239   17.6818   -6.2647  N     
9    C        15.1842   17.5029   -5.4236  C     
10   C        15.2208   16.0959   -4.9819  C     
11   O        14.1713   15.6545   -4.5235  O     
12   C        15.1388   18.5411   -4.2392  C     
13   C        16.3248   18.3633   -3.2462  C     
14   O        11.8888   17.2575   -8.2989  O     
15   N         9.0929   19.0140   -7.4984  N     
16   C         7.0191   19.8572   -6.6134  C     
17   C         5.6392   19.5870   -6.7746  C     
18   C         7.4990   20.1899   -5.3217  C     
19   C         6.6237   20.2443   -4.2221  C     
20   C         5.2514   19.9978   -4.4043  C     
21   C         4.7587   19.6648   -5.6796  C     
22   C        15.0349   20.0076   -4.7912  C     
23   C        15.5978   21.1421   -3.8991  C     
24   C        18.5915   14.5952   -4.9382  C     
25   C        17.6153   15.6835   -5.4161  C     
26   C        16.3136   13.9564   -4.4088  C     
27   C        17.6956   13.3639   -4.7778  C     
28   N        16.3137   15.3065   -4.9367  N     
29   C        16.0638   13.9368   -2.9446  C     
30   O        15.0421   13.2154   -2.4312  O     
31   O        16.7651   14.7340   -2.1067  O     
32   H         8.2694   20.8632   -7.9531  H     
33   H         7.4508   19.4670   -8.6730  H     
34   H        11.3505   18.2041   -6.4841  H     
35   H        12.8132   18.9056   -9.1930  H     
36   H        13.1690   17.4502   -5.8643  H     
37   H        16.0860   17.7282   -6.0019  H     
38   H        14.2237   18.3492   -3.6644  H     
39   H        16.4158   17.3336   -2.9180  H     
40   H        16.1630   18.9679   -2.3573  H     
41   H        17.2656   18.6640   -3.7073  H     
42   H         9.0606   18.4689   -6.6935  H     
43   H         5.2569   19.3506   -7.6944  H     
44   H         8.4941   20.3798   -5.1721  H     
45   H         6.9876   20.4731   -3.2940  H     
46   H         4.6161   20.0566   -3.6102  H     
47   H         3.7604   19.4773   -5.8081  H     
48   H        15.5430   20.0790   -5.7626  H     
49   H        13.9736   20.2368   -4.9523  H     
50   H        15.1969   21.0745   -2.8838  H     
51   H        15.3191   22.1111   -4.3182  H     
52   H        16.6880   21.0956   -3.8564  H     
53   H        19.4001   14.4289   -5.6537  H     
54   H        19.0185   14.8743   -3.9697  H     
55   H        17.9381   16.6470   -5.0135  H     
56   H        17.6042   15.7392   -6.5106  H     
57   H        15.5422   13.3607   -4.9098  H     
58   H        17.6314   12.8376   -5.7338  H     
59   H        18.0910   12.6731   -4.0282  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   16 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   28 am
    17   12   13 1
    18   12   22 1
    19   16   17 2
    20   16   18 1
    21   17   21 1
    22   18   19 2
    23   19   20 1
    24   20   21 2
    25   22   23 1
    26   24   25 1
    27   24   27 1
    28   25   28 1
    29   26   27 1
    30   26   28 1
    31   26   29 1
    32   29   30 2
    33   29   31 1
    34    1   32 1
    35    1   33 1
    36    4   34 1
    37    5   35 1
    38    8   36 1
    39    9   37 1
    40   12   38 1
    41   13   39 1
    42   13   40 1
    43   13   41 1
    44   15   42 1
    45   17   43 1
    46   18   44 1
    47   19   45 1
    48   20   46 1
    49   21   47 1
    50   22   48 1
    51   22   49 1
    52   23   50 1
    53   23   51 1
    54   23   52 1
    55   24   53 1
    56   24   54 1
    57   25   55 1
    58   25   56 1
    59   26   57 1
    60   27   58 1
    61   27   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.6762
  Crash		| -2.0539
  Polar		| 2.7547
  FragIndex	| 1
  FragRMSD	| 0.691

@<TRIPOS>MOLECULE
BindingDB_16503
 59 60 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         8.9694   19.5361   -5.2716  C     
2    C         9.8921   19.3095   -7.5392  C     
3    O         9.6417   19.4770   -8.7247  O     
4    C        11.1508   18.6909   -7.1478  C     
5    C        12.2494   18.2567   -8.1182  C     
6    C        13.5979   18.1475   -7.5910  C     
7    O        14.4991   18.7078   -8.2009  O     
8    N        13.8321   17.5074   -6.4472  N     
9    C        15.0721   17.3959   -5.7170  C     
10   C        15.1302   16.0424   -5.1480  C     
11   O        14.1037   15.6369   -4.6023  O     
12   C        15.2178   18.6034   -4.6910  C     
13   C        15.5437   18.2044   -3.2188  C     
14   O        11.2419   17.3501   -7.6565  O     
15   N         8.9640   19.7288   -6.6933  N     
16   C        16.2649   19.6422   -5.2360  C     
17   C        16.1859   21.0701   -4.6320  C     
18   C        18.4833   14.5310   -5.0982  C     
19   C        17.5215   15.6256   -5.5906  C     
20   C        16.1934   13.8861   -4.6338  C     
21   C        17.5780   13.2984   -5.0019  C     
22   N        16.2141   15.2477   -5.1200  N     
23   C        15.9156   13.8219   -3.1780  C     
24   O        14.9060   13.0389   -2.7283  O     
25   O        16.6053   14.6277   -2.3267  O     
26   C        16.3973   14.7124   -0.9151  C     
27   C         7.6098   19.9544   -4.6501  C     
28   C         7.2271   19.0797   -3.4275  C     
29   H         9.1596   18.4709   -5.0551  H     
30   H         9.7628   20.1490   -4.8186  H     
31   H        11.4274   18.7347   -6.0898  H     
32   H        12.1117   18.6306   -9.1337  H     
33   H        13.0478   17.1488   -6.0031  H     
34   H        15.8824   17.4574   -6.4510  H     
35   H        14.2545   19.1302   -4.6514  H     
36   H        14.7492   17.5695   -2.8194  H     
37   H        15.6102   19.0916   -2.5848  H     
38   H        16.4961   17.6704   -3.1738  H     
39   H         8.1841   20.1701   -7.0744  H     
40   H        17.2772   19.2521   -5.0679  H     
41   H        16.1306   19.7671   -6.3209  H     
42   H        15.1780   21.4799   -4.7626  H     
43   H        16.8997   21.7208   -5.1509  H     
44   H        16.4437   21.0652   -3.5690  H     
45   H        19.3183   14.3742   -5.7861  H     
46   H        18.8732   14.7877   -4.1077  H     
47   H        17.8380   16.5885   -5.1825  H     
48   H        17.5322   15.6745   -6.6860  H     
49   H        15.4283   13.3133   -5.1730  H     
50   H        17.5271   12.8132   -5.9843  H     
51   H        17.9559   12.5713   -4.2738  H     
52   H        15.3559   14.9634   -0.6999  H     
53   H        17.0384   15.4950   -0.5095  H     
54   H        16.6496   13.7626   -0.4388  H     
55   H         7.6624   21.0031   -4.3302  H     
56   H         6.8071   19.8576   -5.3913  H     
57   H         7.0102   18.0546   -3.7483  H     
58   H         6.3318   19.4830   -2.9443  H     
59   H         8.0408   19.0519   -2.6952  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   27 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   27   28 1
    30    1   29 1
    31    1   30 1
    32    4   31 1
    33    5   32 1
    34    8   33 1
    35    9   34 1
    36   12   35 1
    37   13   36 1
    38   13   37 1
    39   13   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   19   48 1
    50   20   49 1
    51   21   50 1
    52   21   51 1
    53   26   52 1
    54   26   53 1
    55   26   54 1
    56   27   55 1
    57   27   56 1
    58   28   57 1
    59   28   58 1
    60   28   59 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.6117
  Crash		| -1.5443
  Polar		| 1.8969
  FragIndex	| 1
  FragRMSD	| 0.594

@<TRIPOS>MOLECULE
BindingDB_16504
 69 71 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.4627   19.7776   -6.7894  C     
2    C         9.6834   18.9957   -7.5618  C     
3    O         9.7520   19.7089   -8.5590  O     
4    C        10.7740   18.1293   -7.2083  C     
5    C        12.0402   17.9094   -8.0365  C     
6    C        13.2110   17.3985   -7.3462  C     
7    O        13.2733   16.1881   -7.1615  O     
8    N        14.1025   18.2313   -6.8062  N     
9    C        15.1688   17.9329   -5.8599  C     
10   C        15.1528   16.5634   -5.2975  C     
11   O        14.0821   16.2106   -4.7756  O     
12   C        15.2452   19.0552   -4.7533  C     
13   C        15.6822   18.5024   -3.3570  C     
14   O        10.9097   17.0237   -8.1091  O     
15   N         8.6473   18.9886   -6.7406  N     
16   C        16.2177   20.2092   -5.1824  C     
17   C        16.2269   21.4467   -4.2487  C     
18   C        18.3790   14.8042   -5.1902  C     
19   C        17.4940   15.9519   -5.7090  C     
20   C        16.0450   14.3356   -4.7234  C     
21   C        17.4047   13.6484   -4.9792  C     
22   N        16.1740   15.6806   -5.2335  N     
23   C        15.6395   14.2774   -3.2978  C     
24   O        14.4653   13.6716   -2.9827  O     
25   O        16.4137   14.8246   -2.3229  O     
26   C         6.7256   19.7642   -5.4280  C     
27   C         7.4375   20.5833   -4.3256  C     
28   C        16.1234   14.8761   -0.9171  C     
29   C        15.9687   16.2873   -0.4901  C     
30   C        15.7089   18.9894    0.3339  C     
31   C        14.6386   18.0965    0.5036  C     
32   C        14.7663   16.7513    0.1030  C     
33   C        17.0404   17.2002   -0.6489  C     
34   C        16.9148   18.5358   -0.2379  C     
35   H         7.7518   20.7982   -7.0301  H     
36   H         6.7916   19.4405   -7.5775  H     
37   H        10.7903   17.7562   -6.1773  H     
38   H        12.1588   18.5447   -8.9189  H     
39   H        13.9201   19.1749   -6.9727  H     
40   H        16.0719   18.0457   -6.4599  H     
41   H        14.2539   19.4959   -4.6235  H     
42   H        15.0081   17.7234   -3.0102  H     
43   H        15.6857   19.2660   -2.5780  H     
44   H        16.6837   18.0754   -3.4121  H     
45   H         8.7008   18.3660   -5.9972  H     
46   H        17.2392   19.8205   -5.2433  H     
47   H        15.9515   20.5715   -6.1784  H     
48   H        15.2433   21.9346   -4.2663  H     
49   H        16.9801   22.1680   -4.5922  H     
50   H        16.4707   21.1737   -3.2141  H     
51   H        19.1779   14.5492   -5.8925  H     
52   H        18.8284   15.0810   -4.2342  H     
53   H        17.8761   16.8982   -5.3164  H     
54   H        17.5086   15.9830   -6.8065  H     
55   H        15.2911   13.8101   -5.3289  H     
56   H        17.3717   13.0307   -5.8834  H     
57   H        17.7451   13.0123   -4.1564  H     
58   H         5.7229   20.1781   -5.5754  H     
59   H         6.6243   18.7225   -5.1029  H     
60   H         8.4207   20.1630   -4.0991  H     
61   H         6.8372   20.5584   -3.4141  H     
62   H         7.5568   21.6258   -4.6310  H     
63   H        15.2206   14.3063   -0.6718  H     
64   H        16.9437   14.4067   -0.3709  H     
65   H        15.6333   19.9585    0.6515  H     
66   H        13.7570   18.4336    0.8994  H     
67   H        13.9675   16.1222    0.2212  H     
68   H        17.9288   16.8807   -1.0467  H     
69   H        17.7007   19.1806   -0.3550  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   28 1
    29   26   27 1
    30   28   29 1
    31   29   32 2
    32   29   33 1
    33   30   31 2
    34   30   34 1
    35   31   32 1
    36   33   34 2
    37    1   35 1
    38    1   36 1
    39    4   37 1
    40    5   38 1
    41    8   39 1
    42    9   40 1
    43   12   41 1
    44   13   42 1
    45   13   43 1
    46   13   44 1
    47   15   45 1
    48   16   46 1
    49   16   47 1
    50   17   48 1
    51   17   49 1
    52   17   50 1
    53   18   51 1
    54   18   52 1
    55   19   53 1
    56   19   54 1
    57   20   55 1
    58   21   56 1
    59   21   57 1
    60   26   58 1
    61   26   59 1
    62   27   60 1
    63   27   61 1
    64   27   62 1
    65   28   63 1
    66   28   64 1
    67   30   65 1
    68   31   66 1
    69   32   67 1
    70   33   68 1
    71   34   69 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.9970
  Crash		| -1.3121
  Polar		| 1.6116
  FragIndex	| 1
  FragRMSD	| 0.724

@<TRIPOS>MOLECULE
BindingDB_16505
 73 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.9426   19.8940   -7.7731  C     
2    C        10.2076   18.9778   -8.0495  C     
3    O        10.4762   19.6586   -9.0453  O     
4    C        11.2015   18.0703   -7.4949  C     
5    C        12.6196   17.9548   -8.0008  C     
6    C        13.6264   17.4039   -7.1137  C     
7    O        13.5525   16.2085   -6.8370  O     
8    N        14.5038   18.1967   -6.5498  N     
9    C        15.7091   17.8219   -5.8295  C     
10   C        15.5925   16.5648   -5.0742  C     
11   O        14.5391   16.3844   -4.4819  O     
12   C        16.2241   19.0142   -4.9482  C     
13   C        16.4348   20.3052   -5.7946  C     
14   O        11.5977   17.0628   -8.4289  O     
15   N         9.0580   19.0577   -7.4337  N     
16   C        15.3059   19.3292   -3.7143  C     
17   C        15.1731   20.8243   -3.3482  C     
18   C        18.4812   14.2485   -5.3744  C     
19   C        17.7702   15.5586   -5.7651  C     
20   C        16.2178   14.2548   -4.5048  C     
21   C        17.3075   13.3080   -5.0589  C     
22   N        16.4876   15.5384   -5.0970  N     
23   C        16.2656   14.3144   -3.0297  C     
24   O        17.1489   13.5054   -2.3950  O     
25   O        15.4347   15.1311   -2.3300  O     
26   C        15.3212   15.2272   -0.8969  C     
27   C        15.6173   16.5971   -0.4109  C     
28   C        16.0635   19.3127    0.2863  C     
29   C        17.0539   18.5875   -0.3914  C     
30   C        16.8398   17.2315   -0.7250  C     
31   C        14.6474   17.3285    0.3189  C     
32   C        14.8714   18.6657    0.6761  C     
33   C         7.0072   19.9509   -6.6190  C     
34   C         7.5073   20.2475   -5.3336  C     
35   C         6.6387   20.2860   -4.2201  C     
36   C         5.2739   20.0088   -4.3891  C     
37   C         4.7639   19.7092   -5.6598  C     
38   C         5.6313   19.6769   -6.7775  C     
39   H         8.2511   20.9124   -8.0281  H     
40   H         7.4637   19.4620   -8.6578  H     
41   H        10.9920   17.6185   -6.5175  H     
42   H        12.9493   18.6215   -8.8011  H     
43   H        14.4384   19.1486   -6.8051  H     
44   H        16.4464   17.6815   -6.6186  H     
45   H        17.2095   18.7308   -4.5610  H     
46   H        17.0262   20.0892   -6.6805  H     
47   H        16.9773   21.0712   -5.2349  H     
48   H        15.4778   20.7263   -6.1110  H     
49   H         8.9132   18.4548   -6.6827  H     
50   H        14.2970   18.9231   -3.8926  H     
51   H        15.7095   18.8244   -2.8292  H     
52   H        16.1597   21.2894   -3.2963  H     
53   H        14.6842   20.9310   -2.3776  H     
54   H        14.5641   21.3521   -4.0779  H     
55   H        19.1071   13.8657   -6.1774  H     
56   H        19.0989   14.3999   -4.4861  H     
57   H        18.3790   16.4098   -5.4584  H     
58   H        17.6274   15.5808   -6.8454  H     
59   H        15.2448   13.8786   -4.8247  H     
60   H        16.9589   12.8337   -5.9819  H     
61   H        17.6065   12.5155   -4.3635  H     
62   H        14.3065   14.9408   -0.6134  H     
63   H        15.9940   14.4909   -0.4486  H     
64   H        16.2157   20.2935    0.5197  H     
65   H        17.9386   19.0412   -0.6466  H     
66   H        17.5696   16.7294   -1.2298  H     
67   H        13.7695   16.8779    0.5954  H     
68   H        14.1785   19.1788    1.2221  H     
69   H         8.4975   20.4469   -5.1898  H     
70   H         7.0125   20.5024   -3.2987  H     
71   H         4.6423   20.0229   -3.5773  H     
72   H         3.7707   19.5024   -5.7789  H     
73   H         5.2443   19.4434   -7.6896  H     
@<TRIPOS>BOND
     1    1   15 1
     2    1   33 1
     3    2    3 2
     4    4    2 1
     5    2   15 am
     6    4    5 1
     7    4   14 1
     8    5    6 1
     9    5   14 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   22 am
    17   12   13 1
    18   12   16 1
    19   16   17 1
    20   18   19 1
    21   18   21 1
    22   19   22 1
    23   20   21 1
    24   20   22 1
    25   20   23 1
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   26   27 1
    30   27   30 2
    31   27   31 1
    32   28   29 2
    33   28   32 1
    34   29   30 1
    35   31   32 2
    36   33   34 2
    37   33   38 1
    38   34   35 1
    39   35   36 2
    40   36   37 1
    41   37   38 2
    42    1   39 1
    43    1   40 1
    44    4   41 1
    45    5   42 1
    46    8   43 1
    47    9   44 1
    48   12   45 1
    49   13   46 1
    50   13   47 1
    51   13   48 1
    52   15   49 1
    53   16   50 1
    54   16   51 1
    55   17   52 1
    56   17   53 1
    57   17   54 1
    58   18   55 1
    59   18   56 1
    60   19   57 1
    61   19   58 1
    62   20   59 1
    63   21   60 1
    64   21   61 1
    65   26   62 1
    66   26   63 1
    67   28   64 1
    68   29   65 1
    69   30   66 1
    70   31   67 1
    71   32   68 1
    72   34   69 1
    73   35   70 1
    74   36   71 1
    75   37   72 1
    76   38   73 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.5342
  Crash		| -2.8327
  Polar		| 2.0162
  FragIndex	| 1
  FragRMSD	| 1.232

@<TRIPOS>MOLECULE
BindingDB_16506
 39 40 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6737   18.9401   -8.3227  C     
2    C        10.1763   18.9073   -8.1916  C     
3    O        10.3728   19.8774   -9.1170  O     
4    C        11.3220   18.3694   -7.4498  C     
5    C        12.6492   18.0822   -8.1294  C     
6    C        13.8559   18.0397   -7.3318  C     
7    O        14.8744   18.4981   -7.8339  O     
8    N        13.8661   17.4907   -6.1263  N     
9    C        14.9734   17.3540   -5.2308  C     
10   C        15.1268   15.9565   -4.8384  C     
11   O        14.1364   15.4613   -4.3058  O     
12   O        11.6726   17.0497   -7.9018  O     
13   C        18.2461   14.3453   -5.8902  C     
14   C        17.4196   15.6210   -5.6636  C     
15   C        16.3608   13.8551   -4.4549  C     
16   C        17.8238   13.4357   -4.7331  C     
17   N        16.2383   15.2037   -4.9664  N     
18   C        16.0427   13.7120   -3.0118  C     
19   O        15.0905   12.8452   -2.6012  O     
20   O        16.6033   14.5378   -2.0979  O     
21   C         7.3786   20.3582   -7.7998  C     
22   O         8.9339   18.4710   -7.8433  O     
23   H         6.9073   18.2659   -7.9411  H     
24   H         7.6378   18.9173   -9.4143  H     
25   H        11.2915   18.4281   -6.3565  H     
26   H        12.7067   18.4406   -9.1568  H     
27   H        13.0188   17.1540   -5.7977  H     
28   H        15.8931   17.7748   -5.6436  H     
29   H        14.7444   17.9374   -4.3349  H     
30   H        17.9689   13.8826   -6.8439  H     
31   H        19.3196   14.5473   -5.8862  H     
32   H        17.9743   16.3372   -5.0516  H     
33   H        17.1865   16.0662   -6.6341  H     
34   H        15.6940   13.2069   -5.0357  H     
35   H        17.9013   12.3785   -5.0076  H     
36   H        18.4818   13.6278   -3.8767  H     
37   H         7.5048   20.3950   -6.7144  H     
38   H         6.3512   20.6464   -8.0428  H     
39   H         8.0612   21.0834   -8.2565  H     
@<TRIPOS>BOND
     1    1   21 1
     2    1   22 1
     3    2    3 2
     4    4    2 1
     5    2   22 1
     6    4    5 1
     7    4   12 1
     8    5    6 1
     9    5   12 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14   10   11 2
    15   10   17 am
    16   13   14 1
    17   13   16 1
    18   14   17 1
    19   15   16 1
    20   15   17 1
    21   15   18 1
    22   18   19 2
    23   18   20 1
    24    1   23 1
    25    1   24 1
    26    4   25 1
    27    5   26 1
    28    8   27 1
    29    9   28 1
    30    9   29 1
    31   13   30 1
    32   13   31 1
    33   14   32 1
    34   14   33 1
    35   15   34 1
    36   16   35 1
    37   16   36 1
    38   21   37 1
    39   21   38 1
    40   21   39 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 2.8427
  Crash		| -0.9469
  Polar		| 2.7984
  FragIndex	| 1
  FragRMSD	| 0.519

@<TRIPOS>MOLECULE
BindingDB_16508
 51 52 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6976   18.8783   -8.3277  C     
2    C         7.3313   20.3007   -7.8537  C     
3    O         8.9607   18.4457   -7.8134  O     
4    C        10.1935   18.8469   -8.2184  C     
5    O        10.3671   19.7403   -9.2223  O     
6    C        11.3686   18.3346   -7.5107  C     
7    C        12.7066   18.2414   -8.2288  C     
8    C        13.9456   18.2169   -7.4748  C     
9    O        14.9540   18.6073   -8.0395  O     
10   N        13.9911   17.7419   -6.2389  N     
11   C        15.1554   17.5618   -5.4074  C     
12   C        15.1564   16.1530   -4.9812  C     
13   O        14.0877   15.7323   -4.5470  O     
14   C        15.1579   18.5954   -4.2201  C     
15   C        16.3919   18.3960   -3.2831  C     
16   C        15.0794   20.0667   -4.7681  C     
17   C        15.5073   21.2070   -3.8067  C     
18   O        11.8430   17.1047   -8.0945  O     
19   C        18.4504   14.4886   -5.1466  C     
20   C        17.5401   15.6952   -5.4227  C     
21   C        16.1485   13.9341   -4.6059  C     
22   C        17.4756   13.3085   -5.1023  C     
23   N        16.2181   15.3237   -4.9944  N     
24   C        15.9420   13.7764   -3.1463  C     
25   O        14.9400   12.9981   -2.6766  O     
26   O        16.6898   14.4708   -2.2626  O     
27   H         6.9389   18.1862   -7.9595  H     
28   H         7.6962   18.8358   -9.4178  H     
29   H         7.3496   20.3377   -6.7633  H     
30   H         6.3276   20.5602   -8.1963  H     
31   H         8.0427   21.0334   -8.2402  H     
32   H        11.3448   18.2772   -6.4174  H     
33   H        12.7151   18.6702   -9.2301  H     
34   H        13.1444   17.4882   -5.8429  H     
35   H        16.0522   17.7649   -5.9925  H     
36   H        14.2638   18.4211   -3.6081  H     
37   H        16.4472   17.3706   -2.9098  H     
38   H        16.3238   19.0448   -2.4065  H     
39   H        17.3161   18.6195   -3.8215  H     
40   H        15.6948   20.1555   -5.6708  H     
41   H        14.0445   20.2732   -5.0604  H     
42   H        14.9738   21.1343   -2.8555  H     
43   H        15.2868   22.1794   -4.2588  H     
44   H        16.5829   21.1576   -3.6143  H     
45   H        19.2095   14.3631   -5.9231  H     
46   H        18.9495   14.6012   -4.1800  H     
47   H        17.9116   16.5592   -4.8669  H     
48   H        17.5311   15.9279   -6.4912  H     
49   H        15.3282   13.4398   -5.1340  H     
50   H        17.3477   12.9153   -6.1166  H     
51   H        17.8504   12.5021   -4.4639  H     
@<TRIPOS>BOND
     1    1    2 1
     2    1    3 1
     3    3    4 1
     4    4    5 2
     5    6    4 1
     6    6    7 1
     7    6   18 1
     8    7    8 1
     9    7   18 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   14 1
    15   12   13 2
    16   12   23 am
    17   14   15 1
    18   14   16 1
    19   16   17 1
    20   19   20 1
    21   19   22 1
    22   20   23 1
    23   21   22 1
    24   21   23 1
    25   21   24 1
    26   24   25 2
    27   24   26 1
    28    1   27 1
    29    1   28 1
    30    2   29 1
    31    2   30 1
    32    2   31 1
    33    6   32 1
    34    7   33 1
    35   10   34 1
    36   11   35 1
    37   14   36 1
    38   15   37 1
    39   15   38 1
    40   15   39 1
    41   16   40 1
    42   16   41 1
    43   17   42 1
    44   17   43 1
    45   17   44 1
    46   19   45 1
    47   19   46 1
    48   20   47 1
    49   20   48 1
    50   21   49 1
    51   22   50 1
    52   22   51 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 5.1646
  Crash		| -1.3700
  Polar		| 2.7953
  FragIndex	| 1
  FragRMSD	| 0.631

@<TRIPOS>MOLECULE
BindingDB_16509
 55 56 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         7.6043   19.6869   -6.8098  C     
2    C         9.8696   19.0567   -7.5363  C     
3    O         9.7023   19.5276   -8.6561  O     
4    C        11.1424   18.4688   -7.1558  C     
5    C        12.3352   18.2928   -8.0947  C     
6    C        13.6685   18.0973   -7.5661  C     
7    O        14.5953   18.6575   -8.1439  O     
8    N        13.8826   17.4109   -6.4574  N     
9    C        15.0874   17.2396   -5.6850  C     
10   C        15.1524   15.8167   -5.2892  C     
11   O        14.1150   15.3530   -4.8180  O     
12   C        15.0578   18.3140   -4.5179  C     
13   C        15.7415   17.8960   -3.1682  C     
14   C        15.6489   19.6941   -5.0022  C     
15   C        15.0497   20.9407   -4.3016  C     
16   O        11.3859   17.2416   -7.8860  O     
17   C        18.5751   14.4291   -5.1584  C     
18   C        17.5848   15.5144   -5.6177  C     
19   C        16.3093   13.7319   -4.6739  C     
20   C        17.7039   13.1765   -5.0375  C     
21   N        16.2814   15.0801   -5.1894  N     
22   C        16.0581   13.6981   -3.2128  C     
23   O        14.9850   13.0232   -2.7183  O     
24   O        16.7408   14.4996   -2.3657  O     
25   N         8.9149   19.1233   -6.6218  N     
26   C         6.7968   19.6915   -5.4901  C     
27   C         7.4444   20.5458   -4.3720  C     
28   H         7.7018   20.7106   -7.1884  H     
29   H         7.0673   19.0884   -7.5498  H     
30   H        11.3250   18.3278   -6.0852  H     
31   H        12.2272   18.7664   -9.0732  H     
32   H        13.0817   17.0235   -6.0496  H     
33   H        15.9336   17.4448   -6.3220  H     
34   H        14.0104   18.4969   -4.2384  H     
35   H        15.1249   17.1830   -2.6196  H     
36   H        15.8807   18.7585   -2.4978  H     
37   H        16.7217   17.4535   -3.3517  H     
38   H        16.7435   19.7100   -4.8548  H     
39   H        15.4915   19.8414   -6.0800  H     
40   H        14.0031   21.0554   -4.5915  H     
41   H        15.5930   21.8455   -4.6003  H     
42   H        15.1079   20.8392   -3.2119  H     
43   H        19.3933   14.2883   -5.8696  H     
44   H        18.9946   14.6877   -4.1812  H     
45   H        17.8803   16.4754   -5.1848  H     
46   H        17.5957   15.5939   -6.7092  H     
47   H        15.5545   13.1286   -5.1870  H     
48   H        17.6620   12.6641   -6.0012  H     
49   H        18.1068   12.4775   -4.2977  H     
50   H         9.1053   18.7448   -5.7488  H     
51   H         5.8004   20.0895   -5.6920  H     
52   H         6.6789   18.6670   -5.1370  H     
53   H         8.4311   20.1504   -4.1073  H     
54   H         6.8173   20.5274   -3.4777  H     
55   H         7.5597   21.5837   -4.6968  H     
@<TRIPOS>BOND
     1    1   25 1
     2    1   26 1
     3    2    3 2
     4    4    2 1
     5    2   25 am
     6    4    5 1
     7    4   16 1
     8    5    6 1
     9    5   16 1
    10    6    7 2
    11    6    8 am
    12    8    9 1
    13    9   10 1
    14    9   12 1
    15   10   11 2
    16   10   21 am
    17   12   13 1
    18   12   14 1
    19   14   15 1
    20   17   18 1
    21   17   20 1
    22   18   21 1
    23   19   20 1
    24   19   21 1
    25   19   22 1
    26   22   23 2
    27   22   24 1
    28   26   27 1
    29    1   28 1
    30    1   29 1
    31    4   30 1
    32    5   31 1
    33    8   32 1
    34    9   33 1
    35   12   34 1
    36   13   35 1
    37   13   36 1
    38   13   37 1
    39   14   38 1
    40   14   39 1
    41   15   40 1
    42   15   41 1
    43   15   42 1
    44   17   43 1
    45   17   44 1
    46   18   45 1
    47   18   46 1
    48   19   47 1
    49   20   48 1
    50   20   49 1
    51   25   50 1
    52   26   51 1
    53   26   52 1
    54   27   53 1
    55   27   54 1
    56   27   55 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.4916
  Crash		| -1.4279
  Polar		| 2.0849
  FragIndex	| 1
  FragRMSD	| 0.367

@<TRIPOS>MOLECULE
BindingDB_16510
 47 47 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        10.0242   19.1738   -8.2578  C     
2    O        10.4915   19.7896   -9.3634  O     
3    C        10.9051   18.3338   -7.4488  C     
4    C        12.2386   17.8838   -8.0154  C     
5    C        13.2891   17.4984   -7.1054  C     
6    O        13.4685   16.3056   -6.9039  O     
7    N        14.0671   18.4283   -6.5813  N     
8    C        15.2099   18.3370   -5.7161  C     
9    O        14.8402   16.2827   -4.7100  O     
10   O        11.0786   17.0261   -8.0289  O     
11   C        14.9616   19.2571   -4.4748  C     
12   C        16.2444   19.9547   -3.9201  C     
13   C        16.5908   21.2682   -4.6852  C     
14   C        16.1103   20.2387   -2.3958  C     
15   C        15.6363   16.9892   -5.3206  C     
16   N        16.8697   16.5552   -5.5808  N     
17   C        17.4191   15.2629   -5.3029  C     
18   C        18.0197   14.6432   -6.5923  C     
19   C        18.8917   13.3641   -6.3858  C     
20   C        18.0498   12.1450   -5.9113  C     
21   C        19.6589   12.9999   -7.6842  C     
22   O         8.7178   19.3215   -7.9418  O     
23   H        10.7291   18.2729   -6.3724  H     
24   H        12.5113   18.2539   -9.0026  H     
25   H        13.8366   19.3379   -6.8358  H     
26   H        16.0139   18.7912   -6.2945  H     
27   H        14.2327   20.0377   -4.7292  H     
28   H        14.4935   18.6450   -3.6956  H     
29   H        17.1030   19.2800   -4.0332  H     
30   H        16.6563   21.0800   -5.7606  H     
31   H        17.5541   21.6635   -4.3478  H     
32   H        15.8220   22.0282   -4.5071  H     
33   H        15.2006   20.8199   -2.1907  H     
34   H        16.9774   20.7891   -2.0191  H     
35   H        16.0504   19.2906   -1.8488  H     
36   H        17.4599   17.1697   -6.0544  H     
37   H        18.2105   15.3681   -4.5404  H     
38   H        16.6585   14.5846   -4.8895  H     
39   H        17.1991   14.4079   -7.2703  H     
40   H        18.6221   15.4285   -7.0707  H     
41   H        19.6409   13.5849   -5.6120  H     
42   H        17.5807   12.3422   -4.9467  H     
43   H        18.6892   11.2670   -5.7936  H     
44   H        17.2666   11.9102   -6.6417  H     
45   H        18.9637   12.8180   -8.5120  H     
46   H        20.2580   12.0992   -7.5322  H     
47   H        20.3355   13.8096   -7.9710  H     
@<TRIPOS>BOND
     1    1    2 2
     2    3    1 1
     3    1   22 1
     4    3    4 1
     5    3   10 1
     6    4    5 1
     7    4   10 1
     8    5    6 2
     9    5    7 am
    10    7    8 1
    11    8   11 1
    12    8   15 1
    13    9   15 2
    14   11   12 1
    15   12   13 1
    16   12   14 1
    17   15   16 am
    18   16   17 1
    19   17   18 1
    20   18   19 1
    21   19   20 1
    22   19   21 1
    23    3   23 1
    24    4   24 1
    25    7   25 1
    26    8   26 1
    27   11   27 1
    28   11   28 1
    29   12   29 1
    30   13   30 1
    31   13   31 1
    32   13   32 1
    33   14   33 1
    34   14   34 1
    35   14   35 1
    36   16   36 1
    37   17   37 1
    38   17   38 1
    39   18   39 1
    40   18   40 1
    41   19   41 1
    42   20   42 1
    43   20   43 1
    44   20   44 1
    45   21   45 1
    46   21   46 1
    47   21   47 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.4261
  Crash		| -0.9454
  Polar		| 4.1372
  FragIndex	| 1
  FragRMSD	| 1.303

@<TRIPOS>MOLECULE
BindingDB_50042402
 66 67 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.3412   13.7937   -3.1679  C     
2    C        15.4597   16.3958   -4.9282  C     
3    N        16.3188   15.4351   -4.5922  N     
4    C        14.1718   13.1226   -3.0992  C     
5    C        14.4970   18.1589   -7.1519  C     
6    C        15.9401   17.7489   -5.1562  C     
7    C        16.0315   14.0389   -4.4406  C     
8    N        15.6811   18.1353   -6.5108  N     
9    O        13.0363   13.8033   -2.7809  O     
10   O        15.8672   14.1594   -2.1108  O     
11   O        14.2812   16.1447   -5.1216  O     
12   O        14.4838   18.7004   -8.3896  O     
13   O        14.1939   11.7468   -3.1047  O     
14   O        13.3472   17.7631   -6.5441  O     
15   C        15.4051   18.8356   -4.1594  C     
16   C        11.7293   13.2686   -2.5346  C     
17   C        12.0226   17.7791   -7.1135  C     
18   C        11.2924   13.5522   -1.1474  C     
19   C        11.0328   17.8325   -6.0068  C     
20   C        17.2992   13.1378   -4.5459  C     
21   C        15.8710   20.2949   -4.4783  C     
22   C        10.8589   16.6996   -5.1746  C     
23   C        10.3073   19.0143   -5.7176  C     
24   C        12.2292   13.5330   -0.0883  C     
25   C         9.9234   13.7479   -0.8394  C     
26   C        14.8468   21.3389   -3.9593  C     
27   C        17.2827   20.6385   -3.9144  C     
28   C        18.5052   13.7841   -5.2878  C     
29   C         9.4704   19.0797   -4.5901  C     
30   C        11.8132   13.7116    1.2403  C     
31   C         9.5078   13.9119    0.4937  C     
32   C        10.0143   16.7624   -4.0511  C     
33   C         9.3401   17.9617   -3.7450  C     
34   C        10.4542   13.8844    1.5340  C     
35   H        17.2464   15.6939   -4.4913  H     
36   H        17.0277   17.7414   -5.0480  H     
37   H        15.3813   13.7502   -5.2757  H     
38   H        16.4551   18.4789   -7.0104  H     
39   H        14.3111   18.8083   -4.1652  H     
40   H        15.7214   18.5770   -3.1466  H     
41   H        11.0520   13.7110   -3.2690  H     
42   H        11.7131   12.1817   -2.6787  H     
43   H        11.9159   18.6570   -7.7651  H     
44   H        11.8660   16.8755   -7.7220  H     
45   H        17.6571   12.8234   -3.5527  H     
46   H        17.0342   12.2170   -5.0902  H     
47   H        15.9179   20.4362   -5.5624  H     
48   H        11.3506   15.8250   -5.3815  H     
49   H        10.3963   19.8354   -6.3123  H     
50   H        13.2245   13.3811   -0.2842  H     
51   H         9.2261   13.7453   -1.5812  H     
52   H        13.8798   21.1612   -4.4331  H     
53   H        15.1645   22.3572   -4.2036  H     
54   H        14.7267   21.2586   -2.8737  H     
55   H        17.2901   20.5391   -2.8241  H     
56   H        17.5688   21.6637   -4.1654  H     
57   H        18.0395   19.9700   -4.3299  H     
58   H        18.1733   14.2809   -6.1994  H     
59   H        19.2295   13.0080   -5.5574  H     
60   H        18.9986   14.5100   -4.6393  H     
61   H         8.9697   19.9370   -4.3708  H     
62   H        12.5056   13.7016    1.9995  H     
63   H         8.5197   14.0418    0.7093  H     
64   H         9.9055   15.9399   -3.4514  H     
65   H         8.7537   18.0118   -2.9024  H     
66   H        10.1483   13.9928    2.5024  H     
@<TRIPOS>BOND
     1    1    4 1
     2    1    7 1
     3    1   10 2
     4    2    3 am
     5    2    6 1
     6    2   11 2
     7    3    7 1
     8    4    9 1
     9    4   13 2
    10    5    8 am
    11    5   12 2
    12    5   14 1
    13    6    8 1
    14    6   15 1
    15    7   20 1
    16    9   16 1
    17   14   17 1
    18   15   21 1
    19   16   18 1
    20   17   19 1
    21   18   24 2
    22   18   25 1
    23   19   22 2
    24   19   23 1
    25   20   28 1
    26   21   26 1
    27   21   27 1
    28   22   32 1
    29   23   29 2
    30   24   30 1
    31   25   31 2
    32   29   33 1
    33   30   34 2
    34   31   34 1
    35   32   33 2
    36    3   35 1
    37    6   36 1
    38    7   37 1
    39    8   38 1
    40   15   39 1
    41   15   40 1
    42   16   41 1
    43   16   42 1
    44   17   43 1
    45   17   44 1
    46   20   45 1
    47   20   46 1
    48   21   47 1
    49   22   48 1
    50   23   49 1
    51   24   50 1
    52   25   51 1
    53   26   52 1
    54   26   53 1
    55   26   54 1
    56   27   55 1
    57   27   56 1
    58   27   57 1
    59   28   58 1
    60   28   59 1
    61   28   60 1
    62   29   61 1
    63   30   62 1
    64   31   63 1
    65   32   64 1
    66   33   65 1
    67   34   66 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 4.5181
  Crash		| -2.7235
  Polar		| 1.6467
  FragIndex	| 1
  FragRMSD	| 0.968

@<TRIPOS>MOLECULE
BindingDB_50042424
 65 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        15.9826   13.9044   -3.0403  C     
2    C        15.2526   16.3743   -4.7295  C     
3    N        16.4284   15.8053   -4.4744  N     
4    C        14.3193   18.2150   -7.2507  C     
5    C        14.6429   13.5768   -3.0471  C     
6    C        15.1298   17.8217   -4.9566  C     
7    C        16.7234   14.4124   -4.2048  C     
8    N        15.3154   18.1110   -6.3439  N     
9    O        16.5140   14.0163   -1.9355  O     
10   O        14.2362   15.6886   -4.8118  O     
11   O        14.6379   18.7627   -8.4439  O     
12   O        14.2071   12.4696   -3.6984  O     
13   O        13.0355   17.8579   -6.9723  O     
14   C        16.1037   18.7016   -4.1095  C     
15   O        13.7579   14.4254   -2.4521  O     
16   C        11.8802   17.8687   -7.8299  C     
17   C        10.7827   18.6570   -7.2137  C     
18   C        16.6432   13.5736   -5.5220  C     
19   C        16.2258   20.2204   -4.5126  C     
20   C        12.3311   14.3308   -2.4119  C     
21   C        10.4660   18.4881   -5.8460  C     
22   C         9.9827   19.5410   -7.9871  C     
23   C        17.6392   14.0036   -6.6391  C     
24   C        19.0243   13.2978   -6.5612  C     
25   C        15.0104   21.0951   -4.0867  C     
26   C        17.5337   20.8354   -3.9367  C     
27   C        11.8568   14.0395   -0.9773  C     
28   C        19.8822   13.5250   -7.8236  C     
29   C         8.9060   20.2332   -7.4059  C     
30   C         9.3900   19.1857   -5.2593  C     
31   C         8.6131   20.0597   -6.0416  C     
32   H        17.2007   16.3961   -4.4586  H     
33   H        14.1276   18.1391   -4.6559  H     
34   H        17.7691   14.3857   -3.9027  H     
35   H        16.1976   18.4007   -6.6359  H     
36   H        15.7879   18.6515   -3.0591  H     
37   H        17.1105   18.2655   -4.1767  H     
38   H        12.1368   18.2544   -8.8186  H     
39   H        11.5379   16.8403   -7.9546  H     
40   H        16.8303   12.5194   -5.3007  H     
41   H        15.6259   13.6555   -5.9193  H     
42   H        16.3032   20.2863   -5.6049  H     
43   H        11.9241   15.2920   -2.7281  H     
44   H        11.9530   13.5565   -3.0822  H     
45   H        11.0184   17.8573   -5.2606  H     
46   H        10.1917   19.6867   -8.9773  H     
47   H        17.1897   13.7435   -7.5996  H     
48   H        17.7839   15.0912   -6.6275  H     
49   H        19.5869   13.6601   -5.6937  H     
50   H        18.8772   12.2243   -6.4416  H     
51   H        14.0921   20.7571   -4.5717  H     
52   H        15.1742   22.1354   -4.3816  H     
53   H        14.8673   21.0634   -3.0039  H     
54   H        17.5029   20.8414   -2.8425  H     
55   H        17.6656   21.8643   -4.2896  H     
56   H        18.4029   20.2578   -4.2630  H     
57   H        12.2181   13.0623   -0.6478  H     
58   H        10.7649   14.0428   -0.9363  H     
59   H        12.2317   14.8066   -0.2958  H     
60   H        19.3550   13.1808   -8.7105  H     
61   H        20.8191   12.9740   -7.7479  H     
62   H        20.1134   14.5850   -7.9365  H     
63   H         8.3399   20.8671   -7.9747  H     
64   H         9.1818   19.0689   -4.2658  H     
65   H         7.8255   20.5638   -5.6193  H     
@<TRIPOS>BOND
     1    1    5 1
     2    1    7 1
     3    1    9 2
     4    2    3 am
     5    2    6 1
     6    2   10 2
     7    3    7 1
     8    4    8 am
     9    4   11 2
    10    4   13 1
    11    5   12 2
    12    5   15 1
    13    6    8 1
    14    6   14 1
    15    7   18 1
    16   13   16 1
    17   14   19 1
    18   15   20 1
    19   16   17 1
    20   17   21 2
    21   17   22 1
    22   18   23 1
    23   19   25 1
    24   19   26 1
    25   20   27 1
    26   21   30 1
    27   22   29 2
    28   23   24 1
    29   24   28 1
    30   29   31 1
    31   30   31 2
    32    3   32 1
    33    6   33 1
    34    7   34 1
    35    8   35 1
    36   14   36 1
    37   14   37 1
    38   16   38 1
    39   16   39 1
    40   18   40 1
    41   18   41 1
    42   19   42 1
    43   20   43 1
    44   20   44 1
    45   21   45 1
    46   22   46 1
    47   23   47 1
    48   23   48 1
    49   24   49 1
    50   24   50 1
    51   25   51 1
    52   25   52 1
    53   25   53 1
    54   26   54 1
    55   26   55 1
    56   26   56 1
    57   27   57 1
    58   27   58 1
    59   27   59 1
    60   28   60 1
    61   28   61 1
    62   28   62 1
    63   29   63 1
    64   30   64 1
    65   31   65 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 6.6098
  Crash		| -2.0553
  Polar		| 1.6232
  FragIndex	| 1
  FragRMSD	| 1.077