@<TRIPOS>MOLECULE
BindingDB_16497
 37 37 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C         5.8482   18.3072   -9.1262  C     
2    C         5.6438   18.9500  -10.5173  C     
3    O         7.2104   18.3504   -8.6648  O     
4    C         7.9607   19.4561   -8.4236  C     
5    O         7.4514   20.6927   -8.6330  O     
6    C         9.3543   19.3443   -7.9610  C     
7    C         9.9441   18.0617   -7.4024  C     
8    C        11.3848   17.9348   -7.4354  C     
9    O        11.9088   17.6829   -8.5164  O     
10   N        12.0896   18.0014   -6.3036  N     
11   C        13.5176   17.8328   -6.1623  C     
12   C        13.8295   16.4807   -5.6281  C     
13   O        14.9337   16.2995   -4.8690  O     
14   O        12.9653   15.4361   -5.7689  O     
15   C        14.1469   19.0051   -5.3001  C     
16   C        14.4579   18.6062   -3.8238  C     
17   C        15.3950   19.5941   -6.0436  C     
18   C        16.3384   20.4912   -5.2015  C     
19   O         9.3906   19.0643   -6.5475  O     
20   H         5.1957   18.7932   -8.3956  H     
21   H         5.5582   17.2572   -9.1866  H     
22   H         5.8142   20.0263  -10.4717  H     
23   H         4.6219   18.7733  -10.8595  H     
24   H         6.3353   18.5099  -11.2382  H     
25   H        10.0262   20.1730   -8.1914  H     
26   H         9.3404   17.1676   -7.5420  H     
27   H        11.5951   18.1687   -5.4819  H     
28   H        13.9706   17.8413   -7.1678  H     
29   H        13.4144   19.8190   -5.2581  H     
30   H        13.5734   18.1361   -3.3744  H     
31   H        14.7185   19.4953   -3.2362  H     
32   H        15.2879   17.8824   -3.7858  H     
33   H        15.9955   18.7797   -6.4856  H     
34   H        15.0242   20.2209   -6.8824  H     
35   H        15.7517   21.2035   -4.6121  H     
36   H        16.9970   21.0493   -5.8680  H     
37   H        16.9444   19.8782   -4.5378  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   19 1
     8    7    8 1
     9    7   19 1
    10    8    9 2
    11    8   10 am
    12   10   11 1
    13   11   12 1
    14   11   15 1
    15   12   13 2
    16   12   14 1
    17   15   16 1
    18   15   17 1
    19   17   18 1
    20    1   20 1
    21    1   21 1
    22    2   22 1
    23    2   23 1
    24    2   24 1
    25    6   25 1
    26    7   26 1
    27   10   27 1
    28   11   28 1
    29   15   29 1
    30   16   30 1
    31   16   31 1
    32   16   32 1
    33   17   33 1
    34   17   34 1
    35   18   35 1
    36   18   36 1
    37   18   37 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 3.0663
  Crash		| -1.4572
  Polar		| 2.2321
  FragIndex	| 1
  FragRMSD	| 1.130

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


@<TRIPOS>ATOM
1    C         5.9815   19.3071   -7.4514  C     
2    C         4.9167   19.1713   -6.3481  C     
3    O         7.2871   19.0680   -6.9132  O     
4    C         8.4521   19.1740   -7.6061  C     
5    O         8.4639   19.5316   -8.9150  O     
6    C         9.7303   18.8677   -6.9563  C     
7    C        10.5477   17.7087   -7.5165  C     
8    C        11.9640   17.5346   -7.2928  C     
9    O        12.5662   16.8270   -8.1058  O     
10   N        12.6058   18.0747   -6.2672  N     
11   C        14.0414   18.1152   -6.0834  C     
12   C        14.6030   16.7980   -5.7545  C     
13   O        13.8902   15.9605   -5.2113  O     
14   C        14.4098   19.2471   -5.0508  C     
15   C        14.6294   18.7212   -3.6043  C     
16   C        15.6165   20.1366   -5.5296  C     
17   C        15.9486   21.3386   -4.6090  C     
18   O         9.7497   17.5743   -6.3209  O     
19   N        15.8852   16.5347   -5.9819  N     
20   C        16.5607   15.2927   -5.7174  C     
21   C        18.0926   15.5239   -5.7385  C     
22   C        16.1592   14.7056   -4.4236  C     
23   O        16.2619   15.4213   -3.2750  O     
24   O        15.6585   13.4468   -4.3590  O     
25   H         5.7700   18.5977   -8.2533  H     
26   H         5.9458   20.3202   -7.8618  H     
27   H         4.9004   18.1533   -5.9556  H     
28   H         3.9302   19.4102   -6.7551  H     
29   H         5.1348   19.8651   -5.5295  H     
30   H        10.1974   19.6255   -6.3233  H     
31   H        10.0962   17.1539   -8.3553  H     
32   H        12.0607   18.5511   -5.6209  H     
33   H        14.4396   18.4131   -7.0596  H     
34   H        13.5549   19.9327   -5.0036  H     
35   H        13.8727   17.9886   -3.3499  H     
36   H        14.5730   19.5427   -2.8909  H     
37   H        15.6124   18.2534   -3.5030  H     
38   H        16.5138   19.5191   -5.6401  H     
39   H        15.3770   20.5458   -6.5140  H     
40   H        15.0456   21.9152   -4.3865  H     
41   H        16.6726   21.9955   -5.1056  H     
42   H        16.3961   20.9924   -3.6735  H     
43   H        16.4066   17.2317   -6.4256  H     
44   H        16.3203   14.5936   -6.5241  H     
45   H        18.3959   15.8969   -6.7146  H     
46   H        18.6230   14.5870   -5.5491  H     
47   H        18.3886   16.2516   -4.9777  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	| 4.4973
  Crash		| -1.3139
  Polar		| 2.3596
  FragIndex	| 1
  FragRMSD	| 0.985

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


@<TRIPOS>ATOM
1    C         5.6592   19.6480   -8.8912  C     
2    C         5.5735   19.8217  -10.4250  C     
3    O         7.0016   19.7459   -8.3862  O     
4    C         7.9952   18.8320   -8.5434  C     
5    O         7.8149   17.6956   -9.2556  O     
6    C         9.3322   19.1332   -8.0299  C     
7    C        10.1155   18.0408   -7.3180  C     
8    C        11.5546   18.0930   -7.3922  C     
9    O        12.0746   17.9070   -8.4842  O     
10   N        12.2595   18.1762   -6.2717  N     
11   C        13.7051   18.1063   -6.1495  C     
12   C        14.0928   16.7502   -5.7523  C     
13   O        13.2508   15.9557   -5.3400  O     
14   C        14.2148   19.2643   -5.2008  C     
15   C        14.4400   18.7936   -3.7340  C     
16   C        15.4700   19.9994   -5.7857  C     
17   C        16.0846   21.0822   -4.8612  C     
18   O         9.4331   19.0845   -6.6046  O     
19   N        15.3653   16.3575   -5.8435  N     
20   C        15.8503   15.0251   -5.5820  C     
21   C        15.9450   14.7703   -4.1151  C     
22   O        15.8731   13.5013   -3.6425  O     
23   O        16.4750   15.7172   -3.3000  O     
24   C        17.1862   14.7644   -6.3692  C     
25   C        18.4706   15.1524   -5.5679  C     
26   C        17.2381   13.3163   -6.9766  C     
27   C        18.5229   12.9596   -7.7589  C     
28   H         5.0630   20.4327   -8.4187  H     
29   H         5.2337   18.6812   -8.6044  H     
30   H         5.9157   20.8120  -10.7178  H     
31   H         4.5419   19.6969  -10.7517  H     
32   H         6.1809   19.0752  -10.9318  H     
33   H         9.8603   20.0036   -8.4353  H     
34   H         9.6305   17.0621   -7.2599  H     
35   H        11.7605   18.2550   -5.4400  H     
36   H        14.1323   18.2666   -7.1471  H     
37   H        13.4218   20.0264   -5.1633  H     
38   H        13.6281   18.1359   -3.4167  H     
39   H        14.4738   19.6537   -3.0580  H     
40   H        15.3819   18.2455   -3.6495  H     
41   H        16.2526   19.2695   -6.0202  H     
42   H        15.1843   20.5003   -6.7201  H     
43   H        15.3123   21.7564   -4.4862  H     
44   H        16.8187   21.6607   -5.4237  H     
45   H        16.5971   20.6110   -4.0130  H     
46   H        16.0070   16.9947   -6.1869  H     
47   H        15.0888   14.3309   -5.9739  H     
48   H        17.1646   15.4251   -7.2388  H     
49   H        18.3371   16.1314   -5.0939  H     
50   H        19.3386   15.2183   -6.2283  H     
51   H        18.6784   14.4128   -4.7885  H     
52   H        17.0905   12.5744   -6.1895  H     
53   H        16.4017   13.2231   -7.6880  H     
54   H        18.8114   13.7828   -8.4178  H     
55   H        18.3382   12.0675   -8.3692  H     
56   H        19.3475   12.7422   -7.0696  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	| 5.0615
  Crash		| -1.7956
  Polar		| 1.1108
  FragIndex	| 1
  FragRMSD	| 0.817

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


@<TRIPOS>ATOM
1    C         6.2900   19.0179   -7.0891  C     
2    C         6.2632   19.9793   -8.2956  C     
3    O         7.6176   18.5662   -6.7982  O     
4    C         8.7067   18.6953   -7.5919  C     
5    O         8.6289   19.3297   -8.7881  O     
6    C         9.9664   18.0793   -7.1497  C     
7    C        11.1362   17.8218   -8.0788  C     
8    C        12.4060   17.4299   -7.5357  C     
9    O        12.8337   16.3272   -7.8393  O     
10   N        13.1012   18.2747   -6.7812  N     
11   C        14.4301   18.0484   -6.2756  C     
12   C        14.4443   16.9602   -5.3010  C     
13   O        13.8588   17.1035   -4.2316  O     
14   C        15.0940   19.3690   -5.7627  C     
15   C        14.3059   20.1597   -4.6916  C     
16   O        10.1051   16.8525   -7.8777  O     
17   N        15.0497   15.8120   -5.5932  N     
18   C        15.0930   14.5991   -4.8319  C     
19   C        14.9961   14.8244   -3.3592  C     
20   O        13.8285   14.5640   -2.7081  O     
21   O        15.9275   15.5558   -2.6922  O     
22   C        16.3373   13.7163   -5.2330  C     
23   C        16.0829   12.9328   -6.5571  C     
24   O        16.4046   19.1131   -5.2402  O     
25   C        17.7434   14.4193   -5.2430  C     
26   C        18.1515   15.2890   -6.4588  C     
27   H         5.8962   19.5356   -6.2136  H     
28   H         5.6443   18.1592   -7.2874  H     
29   H         6.9499   20.8081   -8.1247  H     
30   H         5.2548   20.3589   -8.4161  H     
31   H         6.5667   19.4673   -9.2079  H     
32   H        10.1022   17.8848   -6.0818  H     
33   H        11.1156   18.3165   -9.0532  H     
34   H        12.7113   19.1467   -6.6301  H     
35   H        15.0363   17.7572   -7.1397  H     
36   H        15.2140   20.0342   -6.6278  H     
37   H        13.2766   20.2989   -5.0129  H     
38   H        14.7527   21.1468   -4.5586  H     
39   H        14.3180   19.6430   -3.7295  H     
40   H        15.4532   15.7729   -6.4694  H     
41   H        14.1945   14.0485   -5.1159  H     
42   H        16.4062   12.9412   -4.4612  H     
43   H        15.1917   12.3062   -6.4788  H     
44   H        16.9304   12.2799   -6.7761  H     
45   H        15.9421   13.6214   -7.3882  H     
46   H        16.9802   18.9741   -6.0205  H     
47   H        17.8369   15.0412   -4.3483  H     
48   H        18.5069   13.6363   -5.1495  H     
49   H        18.2216   14.6759   -7.3654  H     
50   H        19.1384   15.7275   -6.2854  H     
51   H        17.4507   16.1079   -6.6330  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	| 3.0352
  Crash		| -2.0852
  Polar		| 2.5251
  FragIndex	| 1
  FragRMSD	| 1.075

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


@<TRIPOS>ATOM
1    C         6.6042   19.4518   -8.6971  C     
2    C         8.9647   18.9507   -8.2653  C     
3    O         9.3819   19.9304   -8.8608  O     
4    C         9.9264   18.0945   -7.6391  C     
5    C        11.2521   17.8463   -8.3432  C     
6    C        12.3791   17.3801   -7.5901  C     
7    O        12.7195   16.2134   -7.7251  O     
8    N        13.0044   18.2220   -6.7722  N     
9    C        14.1395   17.9254   -5.9233  C     
10   C        13.9617   16.6255   -5.2412  C     
11   O        12.8383   16.4076   -4.8084  O     
12   C        14.4342   19.1474   -4.9500  C     
13   C        14.7480   18.7781   -3.4666  C     
14   O        10.1688   16.9022   -8.3944  O     
15   N         7.6708   18.6739   -8.1515  N     
16   C         5.8031   18.7123   -9.7091  C     
17   C         4.4074   18.9300   -9.8008  C     
18   C         6.4154   17.8515  -10.6579  C     
19   C         5.6430   17.1889  -11.6295  C     
20   C         4.2488   17.3998  -11.6856  C     
21   C         3.6381   18.2838  -10.7847  C     
22   C        15.5638   20.0581   -5.5466  C     
23   C        16.0294   21.2490   -4.6781  C     
24   C        16.6814   14.2583   -5.6647  C     
25   C        16.1958   15.7128   -5.6974  C     
26   C        14.7706   14.5384   -4.1768  C     
27   C        16.0994   13.7385   -4.3533  C     
28   N        14.9170   15.6970   -5.0367  N     
29   C        14.4672   14.8446   -2.7445  C     
30   O        14.9472   14.0880   -1.7231  O     
31   O        13.4965   15.7318   -2.4090  O     
32   H         5.9696   19.7407   -7.8535  H     
33   H         6.9508   20.3723   -9.1750  H     
34   H         9.8533   17.8914   -6.5724  H     
35   H        11.4296   18.3514   -9.2961  H     
36   H        12.6854   19.1405   -6.7790  H     
37   H        14.9755   17.8390   -6.6139  H     
38   H        13.5345   19.7689   -4.8963  H     
39   H        13.9550   18.1539   -3.0484  H     
40   H        14.8173   19.6716   -2.8449  H     
41   H        15.6972   18.2399   -3.3856  H     
42   H         7.4289   17.8790   -7.6540  H     
43   H         3.9447   19.5788   -9.1557  H     
44   H         7.4290   17.7038  -10.6530  H     
45   H         6.0877   16.5534  -12.2917  H     
46   H         3.6873   16.9174  -12.3887  H     
47   H         2.6316   18.4619  -10.8434  H     
48   H        16.4371   19.4390   -5.7664  H     
49   H        15.2071   20.4691   -6.4954  H     
50   H        15.1755   21.8649   -4.3815  H     
51   H        16.7256   21.8661   -5.2472  H     
52   H        16.5499   20.9138   -3.7830  H     
53   H        16.2558   13.6951   -6.5071  H     
54   H        17.7727   14.1920   -5.6982  H     
55   H        16.8867   16.3727   -5.1571  H     
56   H        16.1474   16.0169   -6.7436  H     
57   H        13.9607   13.9185   -4.5753  H     
58   H        15.9251   12.6550   -4.3960  H     
59   H        16.8204   13.9508   -3.5622  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	| 5.2630
  Crash		| -1.6255
  Polar		| 1.9439
  FragIndex	| 1
  FragRMSD	| 1.067

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


@<TRIPOS>ATOM
1    C         7.1473   18.5853   -5.8037  C     
2    C         8.6843   19.0489   -7.6862  C     
3    O         8.7719   19.6038   -8.7717  O     
4    C         9.7782   18.2114   -7.2438  C     
5    C        11.0365   17.9986   -8.0645  C     
6    C        12.1970   17.3370   -7.5267  C     
7    O        12.4278   16.2132   -7.9419  O     
8    N        13.0135   17.9813   -6.7036  N     
9    C        14.2704   17.5195   -6.1511  C     
10   C        14.1690   16.4372   -5.1537  C     
11   O        13.1802   16.4514   -4.4316  O     
12   C        15.0765   18.7421   -5.5536  C     
13   C        15.7649   19.5555   -6.6837  C     
14   O         9.9329   17.0828   -8.1099  O     
15   N         7.5406   19.2062   -7.0312  N     
16   C        14.2267   19.6619   -4.6104  C     
17   C        14.9675   20.8810   -4.0095  C     
18   C        16.6032   14.2990   -3.4303  C     
19   C        15.1849   14.8862   -3.5683  C     
20   C        16.3462   15.2948   -5.6085  C     
21   C        17.3966   15.0595   -4.5006  C     
22   N        15.1528   15.5683   -4.8419  N     
23   C        16.2359   14.0812   -6.4638  C     
24   O        15.2455   13.1743   -6.2767  O     
25   O        17.2022   13.8414   -7.3913  O     
26   C        17.2788   12.6934   -8.2406  C     
27   C         7.8033   19.2113   -4.5464  C     
28   C         7.7359   18.2714   -3.3234  C     
29   H         6.0661   18.7082   -5.7151  H     
30   H         7.3453   17.5133   -5.8526  H     
31   H         9.8681   17.9625   -6.1872  H     
32   H        11.1400   18.5494   -9.0017  H     
33   H        12.7682   18.8998   -6.5157  H     
34   H        14.8234   17.1162   -7.0016  H     
35   H        15.8963   18.3446   -4.9457  H     
36   H        16.3623   18.8923   -7.3088  H     
37   H        16.4386   20.3108   -6.2744  H     
38   H        15.0250   20.0484   -7.3125  H     
39   H         6.8745   19.7675   -7.4575  H     
40   H        13.3512   20.0396   -5.1436  H     
41   H        13.8645   19.0635   -3.7715  H     
42   H        15.9022   20.5679   -3.5395  H     
43   H        14.3379   21.3538   -3.2512  H     
44   H        15.1826   21.6236   -4.7798  H     
45   H        17.0204   14.4573   -2.4339  H     
46   H        16.5978   13.2282   -3.6509  H     
47   H        14.4243   14.1010   -3.5260  H     
48   H        15.0158   15.5942   -2.7500  H     
49   H        16.6712   16.1309   -6.2311  H     
50   H        17.7332   16.0209   -4.0996  H     
51   H        18.2749   14.4972   -4.8312  H     
52   H        17.3617   11.7859   -7.6398  H     
53   H        18.1616   12.7792   -8.8769  H     
54   H        16.3871   12.6340   -8.8687  H     
55   H         8.8515   19.4453   -4.7359  H     
56   H         7.2948   20.1475   -4.3024  H     
57   H         6.6943   18.0579   -3.0750  H     
58   H         8.2151   18.7418   -2.4631  H     
59   H         8.2509   17.3320   -3.5332  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	| 4.7398
  Crash		| -1.9611
  Polar		| 1.4376
  FragIndex	| 1
  FragRMSD	| 1.302

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


@<TRIPOS>ATOM
1    C         6.4737   19.4371   -8.1030  C     
2    C         8.8130   18.7378   -8.1452  C     
3    O         9.1504   19.5924   -8.9537  O     
4    C         9.8262   17.8757   -7.6166  C     
5    C        11.1570   17.7641   -8.3308  C     
6    C        12.3073   17.2655   -7.6332  C     
7    O        12.7462   16.1701   -7.9640  O     
8    N        12.8831   18.0246   -6.7056  N     
9    C        14.0902   17.7325   -5.9737  C     
10   C        14.0205   16.4332   -5.2834  C     
11   O        12.9752   16.1900   -4.6913  O     
12   C        14.4872   18.9525   -5.0329  C     
13   C        14.8818   18.5821   -3.5738  C     
14   O        10.1292   16.7791   -8.4988  O     
15   N         7.5670   18.6150   -7.7122  N     
16   C        15.5990   19.8244   -5.7082  C     
17   C        16.3024   20.8674   -4.8060  C     
18   C        17.1816   14.5069   -5.4043  C     
19   C        16.3109   15.6990   -5.8362  C     
20   C        14.9338   14.2815   -4.5032  C     
21   C        16.1540   13.4560   -4.9632  C     
22   N        15.0242   15.5358   -5.2114  N     
23   C        14.8781   14.5158   -3.0380  C     
24   O        15.9977   14.8819   -2.3576  O     
25   O        13.6771   14.4256   -2.4114  O     
26   C         5.8397   18.9191   -9.4159  C     
27   C         5.1473   20.0504  -10.2031  C     
28   C        13.4049   14.6811   -1.0289  C     
29   C        12.0332   14.3142   -0.6112  C     
30   C         9.4263   13.6498    0.2918  C     
31   C        10.4174   14.0214    1.2146  C     
32   C        11.7099   14.3539    0.7663  C     
33   C        11.0242   13.9374   -1.5325  C     
34   C         9.7310   13.6060   -1.0843  C     
35   H         5.7272   19.4133   -7.3082  H     
36   H         6.7887   20.4769   -8.2290  H     
37   H         9.7652   17.5591   -6.5715  H     
38   H        11.3148   18.3513   -9.2367  H     
39   H        12.4787   18.8996   -6.5679  H     
40   H        14.8405   17.6423   -6.7579  H     
41   H        13.6076   19.6008   -4.9316  H     
42   H        14.1038   17.9735   -3.1120  H     
43   H        14.9867   19.4785   -2.9612  H     
44   H        15.8198   18.0284   -3.5464  H     
45   H         7.3787   17.8915   -7.0966  H     
46   H        16.3693   19.1662   -6.1151  H     
47   H        15.1551   20.3729   -6.5464  H     
48   H        15.5687   21.4931   -4.2898  H     
49   H        16.9354   21.5110   -5.4208  H     
50   H        16.9405   20.3821   -4.0656  H     
51   H        17.8136   14.1457   -6.2175  H     
52   H        17.8118   14.7869   -4.5594  H     
53   H        16.7889   16.6299   -5.5274  H     
54   H        16.2004   15.6977   -6.9238  H     
55   H        14.0327   13.7441   -4.8130  H     
56   H        15.8861   12.8353   -5.8242  H     
57   H        16.5580   12.8029   -4.1800  H     
58   H         6.6080   18.4646  -10.0516  H     
59   H         5.1045   18.1411   -9.1762  H     
60   H         4.4648   20.5951   -9.5484  H     
61   H         4.5795   19.6318  -11.0348  H     
62   H         5.8915   20.7443  -10.5966  H     
63   H        14.1227   14.1137   -0.4358  H     
64   H        13.5604   15.7479   -0.8308  H     
65   H         8.4820   13.4180    0.6144  H     
66   H        10.1994   14.0510    2.2145  H     
67   H        12.4175   14.6218    1.4551  H     
68   H        11.2181   13.8978   -2.5330  H     
69   H         9.0084   13.3349   -1.7544  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	| 4.6022
  Crash		| -1.6269
  Polar		| 1.2021
  FragIndex	| 1
  FragRMSD	| 1.102

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


@<TRIPOS>ATOM
1    C         6.8079   19.6132   -8.3512  C     
2    C         9.2004   19.2271   -7.9881  C     
3    O         9.5350   19.8419   -8.9926  O     
4    C        10.2208   18.5921   -7.2091  C     
5    C        11.3146   17.7796   -7.8901  C     
6    C        12.5193   17.3549   -7.2254  C     
7    O        12.9908   16.2620   -7.5279  O     
8    N        13.0951   18.1297   -6.3136  N     
9    C        14.3120   17.8937   -5.5792  C     
10   C        14.3179   16.5513   -4.9786  C     
11   O        13.3666   16.2911   -4.2496  O     
12   C        14.5098   19.0798   -4.5559  C     
13   C        15.2813   18.7430   -3.2460  C     
14   O        10.1515   17.1671   -7.3160  O     
15   N         7.9331   19.1314   -7.6124  N     
16   C        15.0949   20.3543   -5.2522  C     
17   C        16.6028   20.3112   -5.6021  C     
18   C        17.2205   14.4695   -5.9605  C     
19   C        16.4436   15.7969   -5.9802  C     
20   C        15.1448   14.2541   -4.7169  C     
21   C        16.1594   13.4370   -5.5554  C     
22   N        15.2525   15.6075   -5.2009  N     
23   C        15.4038   14.1801   -3.2568  C     
24   O        16.6621   14.3816   -2.7837  O     
25   O        14.3643   13.9595   -2.4041  O     
26   C        14.4169   13.8252   -0.9781  C     
27   C        13.9248   15.0474   -0.2968  C     
28   C        13.1191   17.3740    1.1037  C     
29   C        14.2268   17.4204    0.2440  C     
30   C        14.6309   16.2615   -0.4484  C     
31   C        12.7941   15.0201    0.5531  C     
32   C        12.4017   16.1765    1.2566  C     
33   C         6.4751   18.8274   -9.5752  C     
34   C         5.3836   19.2485  -10.3782  C     
35   C         4.9971   18.4980  -11.5055  C     
36   C         5.6980   17.3321  -11.8475  C     
37   C         6.8001   16.9197  -11.0833  C     
38   C         7.1836   17.6588   -9.9530  C     
39   H         5.9409   19.5879   -7.6845  H     
40   H         6.9831   20.6629   -8.6167  H     
41   H        10.3801   18.9262   -6.1868  H     
42   H        11.3069   17.7533   -8.9808  H     
43   H        12.6516   18.9785   -6.1408  H     
44   H        15.1064   17.9634   -6.3199  H     
45   H        13.5117   19.3637   -4.2055  H     
46   H        14.7358   17.9808   -2.6888  H     
47   H        15.3500   19.6323   -2.6133  H     
48   H        16.2897   18.3857   -3.4652  H     
49   H         7.7499   18.6511   -6.7866  H     
50   H        14.5432   20.5403   -6.1814  H     
51   H        14.9247   21.2205   -4.6047  H     
52   H        17.2050   20.1849   -4.7011  H     
53   H        16.8921   21.2420   -6.0899  H     
54   H        16.8229   19.4955   -6.2880  H     
55   H        17.6611   14.2425   -6.9389  H     
56   H        18.0200   14.5052   -5.2110  H     
57   H        17.0572   16.5917   -5.5612  H     
58   H        16.1823   16.0424   -7.0046  H     
59   H        14.1444   13.8522   -4.9283  H     
60   H        15.6754   13.0495   -6.4583  H     
61   H        16.6045   12.5936   -5.0132  H     
62   H        13.8206   12.9482   -0.7217  H     
63   H        15.4384   13.6208   -0.6458  H     
64   H        12.8370   18.2070    1.6157  H     
65   H        14.7558   18.2868    0.1339  H     
66   H        15.4561   16.3103   -1.0520  H     
67   H        12.2643   14.1552    0.6835  H     
68   H        11.6016   16.1367    1.8922  H     
69   H         4.8669   20.0971  -10.1369  H     
70   H         4.2001   18.8005  -12.0606  H     
71   H         5.4020   16.7781  -12.6530  H     
72   H         7.3105   16.0721  -11.3374  H     
73   H         7.9743   17.3176   -9.4054  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	| 5.0694
  Crash		| -2.3321
  Polar		| 1.1031
  FragIndex	| 1
  FragRMSD	| 1.027

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


@<TRIPOS>ATOM
1    C         6.6918   19.9898   -8.2365  C     
2    C         8.9108   18.9123   -8.0838  C     
3    O         9.4449   19.7202   -9.0251  O     
4    C         9.7494   17.9282   -7.3928  C     
5    C        11.1828   17.6883   -7.8365  C     
6    C        12.1238   17.0140   -6.9814  C     
7    O        12.8961   16.2098   -7.4923  O     
8    N        12.1509   17.2844   -5.6817  N     
9    C        12.9956   16.6610   -4.7070  C     
10   C        14.4110   16.8345   -4.9917  C     
11   O        14.7865   18.0033   -5.0251  O     
12   O        10.1030   16.8305   -8.2328  O     
13   C        17.1345   14.7914   -6.3086  C     
14   C        16.6137   16.1288   -5.7520  C     
15   C        15.0675   14.4366   -5.0866  C     
16   C        16.4086   13.7513   -5.4582  C     
17   N        15.3038   15.8564   -5.2353  N     
18   C        14.6351   14.0174   -3.7405  C     
19   O        13.5379   13.2376   -3.5709  O     
20   O        15.2875   14.4592   -2.6308  O     
21   C         5.2406   19.5767   -7.9331  C     
22   O         7.6106   19.0264   -7.7087  O     
23   H         6.8260   20.0796   -9.3215  H     
24   H         6.9006   20.9574   -7.7727  H     
25   H         9.4569   17.5932   -6.3986  H     
26   H        11.5733   18.2257   -8.7047  H     
27   H        11.5161   17.9431   -5.3471  H     
28   H        12.7784   17.1117   -3.7339  H     
29   H        12.7148   15.6095   -4.6371  H     
30   H        16.8470   14.6813   -7.3567  H     
31   H        18.2231   14.7150   -6.2220  H     
32   H        17.2637   16.5019   -4.9523  H     
33   H        16.5838   16.8676   -6.5636  H     
34   H        14.3117   14.1348   -5.8244  H     
35   H        16.2492   12.8240   -6.0159  H     
36   H        17.0229   13.5309   -4.5786  H     
37   H         5.0069   18.6336   -8.4254  H     
38   H         4.5587   20.3451   -8.2963  H     
39   H         5.1036   19.4608   -6.8571  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	| 1.3402
  Crash		| -0.9501
  Polar		| 1.6750
  FragIndex	| 1
  FragRMSD	| 1.233

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


@<TRIPOS>ATOM
1    C         6.9320   19.8954   -7.0455  C     
2    C         6.1294   19.6629   -8.3408  C     
3    O         8.0849   19.0545   -6.9199  O     
4    C         9.1609   18.9931   -7.7406  C     
5    O         9.2774   19.8086   -8.8196  O     
6    C        10.2306   18.0410   -7.4078  C     
7    C        11.4474   17.8057   -8.2867  C     
8    C        12.5954   17.2104   -7.6492  C     
9    O        12.6955   15.9959   -7.7062  O     
10   N        13.4454   17.9765   -6.9779  N     
11   C        14.6001   17.5555   -6.1897  C     
12   C        14.3320   16.4479   -5.2382  C     
13   O        13.1585   16.2909   -4.8717  O     
14   C        15.2221   18.8236   -5.4927  C     
15   C        15.9120   19.7548   -6.5297  C     
16   C        14.2276   19.5989   -4.5694  C     
17   C        14.8176   20.8348   -3.8543  C     
18   O        10.2705   16.9990   -8.3874  O     
19   C        16.0759   13.6292   -3.6450  C     
20   C        14.8220   14.4610   -3.9295  C     
21   C        16.6623   15.5488   -4.9873  C     
22   C        17.1984   14.6400   -3.8657  C     
23   N        15.2359   15.5506   -4.7815  N     
24   C        17.1250   15.0628   -6.3061  C     
25   O        18.2511   15.5717   -6.8552  O     
26   O        16.5696   13.9767   -6.9066  O     
27   H         7.2427   20.9418   -6.9706  H     
28   H         6.2843   19.6688   -6.1939  H     
29   H         6.7446   19.8732   -9.2144  H     
30   H         5.2632   20.3256   -8.3572  H     
31   H         5.7872   18.6281   -8.3844  H     
32   H        10.2055   17.5999   -6.4052  H     
33   H        11.6218   18.5147   -9.0940  H     
34   H        13.2676   18.9286   -7.0134  H     
35   H        15.3175   17.1727   -6.9125  H     
36   H        16.0232   18.5110   -4.8389  H     
37   H        16.6231   19.1905   -7.1422  H     
38   H        16.4824   20.5467   -6.0356  H     
39   H        15.1750   20.2193   -7.1935  H     
40   H        13.3628   19.9309   -5.1493  H     
41   H        13.8789   18.9097   -3.8010  H     
42   H        15.7751   20.5920   -3.3817  H     
43   H        14.1269   21.1687   -3.0748  H     
44   H        14.9589   21.6643   -4.5541  H     
45   H        16.0763   13.2407   -2.6258  H     
46   H        16.1547   12.8077   -4.3584  H     
47   H        14.0595   13.8479   -4.4243  H     
48   H        14.4043   14.8587   -2.9950  H     
49   H        17.1026   16.5181   -4.8363  H     
50   H        17.3426   15.2308   -2.9567  H     
51   H        18.1445   14.1398   -4.1008  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	| 3.4177
  Crash		| -1.8261
  Polar		| 1.5435
  FragIndex	| 1
  FragRMSD	| 1.492

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


@<TRIPOS>ATOM
1    C         6.8945   19.5410   -8.2793  C     
2    C         9.2509   18.8800   -8.1934  C     
3    O         9.6268   19.7945   -8.9095  O     
4    C        10.2334   18.0263   -7.5892  C     
5    C        11.5842   17.7830   -8.2359  C     
6    C        12.6418   17.2554   -7.4145  C     
7    O        12.6166   16.0697   -7.0675  O     
8    N        13.5603   18.0792   -6.9213  N     
9    C        14.7369   17.8100   -6.1177  C     
10   C        14.7003   16.6471   -5.1927  C     
11   O        13.7568   16.6212   -4.3910  O     
12   C        15.2978   19.1047   -5.4060  C     
13   C        15.9936   20.0747   -6.4083  C     
14   C        14.2367   19.8586   -4.5428  C     
15   C        14.7651   21.1328   -3.8446  C     
16   O        10.4837   16.8824   -8.4199  O     
17   C        17.5064   14.2740   -5.5857  C     
18   C        16.7539   15.5476   -6.0054  C     
19   C        15.4343   14.4693   -4.3365  C     
20   C        16.4207   13.4294   -4.9097  C     
21   N        15.5893   15.6325   -5.1780  N     
22   C        15.6820   14.7900   -2.9079  C     
23   O        16.8703   15.2832   -2.4973  O     
24   O        14.6705   14.7300   -2.0088  O     
25   N         7.9732   18.7027   -7.8690  N     
26   C         6.0407   18.9264   -9.4165  C     
27   C         5.2341   20.0019  -10.1735  C     
28   H         6.2625   19.6886   -7.4047  H     
29   H         7.2729   20.5189   -8.5861  H     
30   H        10.1293   17.7687   -6.5358  H     
31   H        11.8247   18.2843   -9.1715  H     
32   H        13.4783   19.0084   -7.2082  H     
33   H        15.4629   17.5699   -6.8976  H     
34   H        16.0933   18.7764   -4.7252  H     
35   H        16.7647   19.5423   -6.9644  H     
36   H        16.4840   20.8982   -5.8830  H     
37   H        15.2725   20.4886   -7.1116  H     
38   H        13.3702   20.1164   -5.1536  H     
39   H        13.8816   19.1983   -3.7528  H     
40   H        15.7023   20.9165   -3.3256  H     
41   H        14.0313   21.4783   -3.1139  H     
42   H        14.9296   21.9342   -4.5717  H     
43   H        17.9563   13.7587   -6.4396  H     
44   H        18.2925   14.5187   -4.8585  H     
45   H        17.3927   16.4209   -5.8736  H     
46   H        16.4618   15.4640   -7.0524  H     
47   H        14.4216   14.0554   -4.4373  H     
48   H        15.9249   12.8163   -5.6730  H     
49   H        16.8532   12.7598   -4.1553  H     
50   H         7.7636   18.0058   -7.2213  H     
51   H         6.6835   18.4003  -10.1269  H     
52   H         5.3435   18.1979   -8.9921  H     
53   H         4.5743   20.5368   -9.4809  H     
54   H         4.6164   19.5353  -10.9512  H     
55   H         5.9022   20.7287  -10.6521  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	| 4.6733
  Crash		| -2.1475
  Polar		| 1.4598
  FragIndex	| 1
  FragRMSD	| 1.291

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


@<TRIPOS>ATOM
1    C         8.6124   19.5347   -7.5434  C     
2    O         8.5268   19.6531   -8.8846  O     
3    C         9.8477   19.0381   -6.9349  C     
4    C        10.5815   17.8381   -7.5178  C     
5    C        11.9992   17.7252   -7.2485  C     
6    O        12.7098   17.4458   -8.2064  O     
7    N        12.4994   17.9400   -6.0359  N     
8    C        13.8912   17.9142   -5.6606  C     
9    O        13.6685   16.3993   -3.9126  O     
10   O         9.6723   17.7136   -6.4129  O     
11   C        14.2010   19.1702   -4.7757  C     
12   C        15.6561   19.7426   -4.8729  C     
13   C        16.0999   19.9486   -6.3481  C     
14   C        15.7783   21.0778   -4.0812  C     
15   C        14.1869   16.6402   -5.0021  C     
16   N        14.9479   15.7388   -5.6142  N     
17   C        15.2945   14.4319   -5.1346  C     
18   C        16.7921   14.2838   -4.7391  C     
19   C        17.8560   14.0042   -5.8537  C     
20   C        17.2788   13.1856   -7.0380  C     
21   C        18.5741   15.2829   -6.3682  C     
22   O         7.6334   20.0635   -6.7736  O     
23   H        10.3604   19.6727   -6.2109  H     
24   H        10.1882   17.4515   -8.4633  H     
25   H        11.8765   18.2179   -5.3459  H     
26   H        14.5111   17.9878   -6.5637  H     
27   H        13.5132   19.9788   -5.0530  H     
28   H        13.9820   18.9229   -3.7316  H     
29   H        16.3420   19.0287   -4.4053  H     
30   H        16.2607   18.9868   -6.8357  H     
31   H        17.0359   20.5080   -6.3976  H     
32   H        15.3396   20.5011   -6.9040  H     
33   H        15.0871   21.8286   -4.4706  H     
34   H        16.7942   21.4725   -4.1503  H     
35   H        15.5572   20.9162   -3.0236  H     
36   H        15.2539   15.9595   -6.5107  H     
37   H        14.6950   14.1696   -4.2569  H     
38   H        15.0564   13.7121   -5.9225  H     
39   H        17.0841   15.1734   -4.1767  H     
40   H        16.8331   13.4457   -4.0368  H     
41   H        18.6368   13.3918   -5.3941  H     
42   H        16.7743   12.2910   -6.6661  H     
43   H        18.0801   12.8663   -7.7168  H     
44   H        16.5646   13.7894   -7.6009  H     
45   H        17.8734   15.9563   -6.8647  H     
46   H        19.3597   15.0152   -7.0842  H     
47   H        19.0485   15.8158   -5.5391  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	| 4.7472
  Crash		| -1.1624
  Polar		| 1.9921
  FragIndex	| 1
  FragRMSD	| 0.794

@<TRIPOS>MOLECULE
BindingDB_50042436
 65 65 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        16.5697   14.9088   -5.1084  C     
2    C        14.3756   16.8926   -5.7590  C     
3    C        11.8011   17.7366   -6.9902  C     
4    N        12.2237   17.9134   -5.7423  N     
5    N        14.3319   15.6868   -5.2131  N     
6    C        17.6686   14.8065   -5.9171  C     
7    C        13.5630   17.9760   -5.2200  C     
8    C        15.1927   14.5751   -5.5012  C     
9    C        10.3635   17.7627   -7.2916  C     
10   O         9.9900   16.7927   -8.2862  O     
11   O        16.7587   15.3241   -3.9661  O     
12   O        15.0821   17.1084   -6.7362  O     
13   O        12.5920   17.5393   -7.8999  O     
14   O        18.4910   15.8838   -6.0890  O     
15   C        14.2010   19.4139   -5.3325  C     
16   O        17.9792   13.6188   -6.5174  O     
17   C        10.0402   15.4704   -7.9265  C     
18   C        14.7120   13.2962   -4.7728  C     
19   C        15.4140   19.7311   -4.3946  C     
20   C         9.9273   19.1422   -7.8599  C     
21   C        19.1597   13.3431   -7.2667  C     
22   C        11.1144   14.6860   -8.3918  C     
23   C         8.9745   14.8534   -7.2408  C     
24   C        16.5710   18.7067   -4.5110  C     
25   C        15.9839   21.1626   -4.6628  C     
26   C        13.3719   12.7157   -5.2938  C     
27   C         8.3982   19.2575   -8.1014  C     
28   C        18.8552   12.2899   -8.3523  C     
29   C         8.9843   13.4573   -7.0237  C     
30   C        11.1311   13.2980   -8.1689  C     
31   C        10.0580   12.6778   -7.4979  C     
32   H        11.5159   18.0741   -5.0952  H     
33   H        13.6737   15.5354   -4.5189  H     
34   H        13.4601   17.8009   -4.1485  H     
35   H        15.1491   14.3607   -6.5786  H     
36   H         9.7877   17.6039   -6.3727  H     
37   H        14.5001   19.6066   -6.3670  H     
38   H        13.4202   20.1327   -5.0879  H     
39   H        15.4688   12.5033   -4.8871  H     
40   H        14.6029   13.4811   -3.6907  H     
41   H        15.0641   19.7324   -3.3576  H     
42   H        10.2121   19.9432   -7.1641  H     
43   H        10.4364   19.3404   -8.8203  H     
44   H        19.5160   14.2590   -7.7471  H     
45   H        19.9429   12.9672   -6.6016  H     
46   H        11.8864   15.1260   -8.9149  H     
47   H         8.1807   15.4193   -6.9134  H     
48   H        16.2705   17.7695   -4.0615  H     
49   H        17.4685   19.0542   -3.9937  H     
50   H        16.8203   18.5400   -5.5572  H     
51   H        16.4345   21.2111   -5.6647  H     
52   H        16.7590   21.4283   -3.9264  H     
53   H        15.1954   21.9238   -4.5962  H     
54   H        12.5481   13.3756   -5.0057  H     
55   H        13.1863   11.7295   -4.8634  H     
56   H        13.3690   12.6281   -6.3927  H     
57   H         8.0707   18.5870   -8.9160  H     
58   H         8.1325   20.2903   -8.3798  H     
59   H         7.8457   18.9889   -7.1874  H     
60   H        18.5569   11.3447   -7.8921  H     
61   H        19.7425   12.1228   -8.9597  H     
62   H        18.0426   12.6476   -8.9868  H     
63   H         8.1963   13.0140   -6.5591  H     
64   H        11.9022   12.7373   -8.5254  H     
65   H        10.0544   11.6753   -7.3733  H     
@<TRIPOS>BOND
     1    1    6 1
     2    1    8 1
     3    1   11 2
     4    2    5 am
     5    2    7 1
     6    2   12 2
     7    3    4 am
     8    3    9 1
     9    3   13 2
    10    4    7 1
    11    5    8 1
    12    6   14 2
    13    6   16 1
    14    7   15 1
    15    8   18 1
    16    9   10 1
    17    9   20 1
    18   10   17 1
    19   15   19 1
    20   16   21 1
    21   17   22 2
    22   17   23 1
    23   18   26 1
    24   19   24 1
    25   19   25 1
    26   20   27 1
    27   21   28 1
    28   22   30 1
    29   23   29 2
    30   29   31 1
    31   30   31 2
    32    4   32 1
    33    5   33 1
    34    7   34 1
    35    8   35 1
    36    9   36 1
    37   15   37 1
    38   15   38 1
    39   18   39 1
    40   18   40 1
    41   19   41 1
    42   20   42 1
    43   20   43 1
    44   21   44 1
    45   21   45 1
    46   22   46 1
    47   23   47 1
    48   24   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	| 4.2941
  Crash		| -1.3963
  Polar		| 0.9082
  FragIndex	| 1
  FragRMSD	| 1.106