@<TRIPOS>MOLECULE
BindingDB_14693
 75 78 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.2534   13.8919   23.1825  C     
2    C        18.8735   13.6255   23.3917  C     
3    C        18.2972   12.4205   22.9461  C     
4    C        19.0847   11.4632   22.2897  C     
5    C        20.4476   11.7136   22.0623  C     
6    C        21.0208   12.9198   22.4903  C     
7    C        20.8647   15.0965   23.6528  C     
8    C        22.1674   17.5519   24.3715  C     
9    C        22.8616   16.3182   24.4326  C     
10   C        22.2176   15.1158   24.0901  C     
11   C        20.1670   16.3305   23.6449  C     
12   C        20.8088   17.5325   23.9835  C     
13   C        22.9104   18.8310   24.5741  C     
14   C        20.6236   19.5198   27.2022  C     
15   C        22.0358   19.8739   26.6621  C     
16   C        21.4767   20.8243   24.4706  C     
17   C        19.3376   21.2429   25.7107  C     
18   C        19.6038   20.6797   27.1272  C     
19   N        22.1214   19.8922   25.2096  N     
20   O        21.5843   20.7888   23.2499  O     
21   C        20.5806   21.8722   25.0080  C     
22   N        20.0606   22.7708   24.0059  N     
23   C        20.6406   23.8327   23.4775  C     
24   O        21.7601   24.1964   23.8543  O     
25   C        19.9419   24.5539   22.4217  C     
26   N        20.3628   25.9308   22.3575  N     
27   C        19.5840   27.0042   22.4650  C     
28   C        20.1636   28.3234   22.3510  C     
29   O        18.3764   26.9079   22.6660  O     
30   C        20.1337   23.8207   21.0602  C     
31   C        19.3979   24.4696   19.9457  C     
32   C        17.9994   25.7584   17.8045  C     
33   C        17.3903   24.7291   18.5678  C     
34   C        18.0721   24.1033   19.6262  C     
35   C        20.0190   25.4805   19.1793  C     
36   C        19.3355   26.1129   18.1331  C     
37   P        16.0731   27.4963   17.3169  P     
38   O        14.8231   26.8126   17.5392  O     
39   O        16.4575   28.1438   18.6613  O     
40   O        15.7781   28.6402   16.3306  O     
41   C        17.2403   26.4580   16.7187  C     
42   F        18.0557   27.1988   15.8892  F     
43   F        16.6431   25.5338   15.8912  F     
44   H        18.2846   14.2927   23.8941  H     
45   H        17.3125   12.2307   23.1310  H     
46   H        18.6757   10.5763   21.9899  H     
47   H        21.0240   11.0156   21.5976  H     
48   H        22.0090   13.0901   22.2881  H     
49   H        23.8523   16.2887   24.6965  H     
50   H        22.7513   14.2446   24.1378  H     
51   H        19.1886   16.3723   23.3460  H     
52   H        20.2834   18.4060   23.9271  H     
53   H        23.8216   18.6665   25.1581  H     
54   H        23.2852   19.1365   23.5932  H     
55   H        20.2319   18.6545   26.6619  H     
56   H        20.7152   19.2292   28.2549  H     
57   H        22.3560   20.8392   27.0600  H     
58   H        22.7212   19.1403   27.0966  H     
59   H        18.9062   20.4590   25.0791  H     
60   H        18.5617   22.0106   25.8331  H     
61   H        18.6540   20.3096   27.5219  H     
62   H        19.9333   21.4953   27.7801  H     
63   H        21.1272   22.4824   25.7345  H     
64   H        19.1789   22.5558   23.6533  H     
65   H        18.8681   24.5104   22.6434  H     
66   H        21.3108   26.0981   22.2194  H     
67   H        20.9788   28.4381   23.0727  H     
68   H        19.4220   29.1085   22.5441  H     
69   H        20.5617   28.4699   21.3419  H     
70   H        21.1985   23.7617   20.8182  H     
71   H        19.7812   22.7893   21.1570  H     
72   H        16.4343   24.4321   18.3599  H     
73   H        17.5944   23.3753   20.1652  H     
74   H        20.9789   25.7699   19.3900  H     
75   H        19.8158   26.8533   17.6142  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    7   10 1
     9    7   11 2
    10    8    9 1
    11    8   12 2
    12    8   13 1
    13    9   10 2
    14   11   12 1
    15   13   19 1
    16   14   15 1
    17   14   18 1
    18   15   19 1
    19   16   19 1
    20   16   20 2
    21   16   21 1
    22   17   18 1
    23   17   21 1
    24   21   22 1
    25   22   23 am
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   25   30 1
    30   26   27 am
    31   27   28 1
    32   27   29 2
    33   30   31 1
    34   31   34 1
    35   31   35 2
    36   32   33 1
    37   32   36 2
    38   32   41 1
    39   33   34 2
    40   35   36 1
    41   37   38 2
    42   37   39 1
    43   37   40 1
    44   37   41 1
    45   41   42 1
    46   41   43 1
    47    2   44 1
    48    3   45 1
    49    4   46 1
    50    5   47 1
    51    6   48 1
    52    9   49 1
    53   10   50 1
    54   11   51 1
    55   12   52 1
    56   13   53 1
    57   13   54 1
    58   14   55 1
    59   14   56 1
    60   15   57 1
    61   15   58 1
    62   17   59 1
    63   17   60 1
    64   18   61 1
    65   18   62 1
    66   21   63 1
    67   22   64 1
    68   25   65 1
    69   26   66 1
    70   28   67 1
    71   28   68 1
    72   28   69 1
    73   30   70 1
    74   30   71 1
    75   33   72 1
    76   34   73 1
    77   35   74 1
    78   36   75 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 9.9784
  Crash		| -1.8308
  Polar		| 5.5603
  FragIndex	| 1
  FragRMSD	| 0.689

@<TRIPOS>MOLECULE
BindingDB_14696
 73 76 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.3771   13.9878   23.1634  C     
2    C        21.1434   12.8852   22.6828  C     
3    C        20.5113   11.6984   22.2455  C     
4    C        19.1020   11.5846   22.2783  C     
5    C        18.3301   12.6722   22.7514  C     
6    C        18.9561   13.8566   23.1985  C     
7    C        21.0044   15.1968   23.5861  C     
8    C        22.3086   17.6548   24.3624  C     
9    C        21.0454   17.6654   23.7048  C     
10   C        20.4068   16.4635   23.3244  C     
11   C        22.2581   15.1904   24.2615  C     
12   C        22.8985   16.3891   24.6414  C     
13   C        23.0197   18.9318   24.6520  C     
14   C        20.5445   19.3533   27.1194  C     
15   C        21.9647   19.8330   26.7186  C     
16   C        21.5811   20.9142   24.5517  C     
17   C        19.2888   21.0518   25.5702  C     
18   C        19.4498   20.4331   26.9827  C     
19   N        22.1635   19.9362   25.2751  N     
20   O        21.8721   21.0367   23.3655  O     
21   C        20.5345   21.8405   25.0435  C     
22   N        20.0305   22.7421   24.0285  N     
23   C        20.6164   23.8248   23.5269  C     
24   O        21.7024   24.1953   23.9649  O     
25   C        19.9609   24.5233   22.4206  C     
26   N        20.3771   25.9050   22.3558  N     
27   C        19.6046   26.9736   22.4809  C     
28   C        20.2110   28.2814   22.4216  C     
29   O        18.4030   26.8768   22.6918  O     
30   C        20.2656   23.8129   21.0692  C     
31   C        19.5045   24.3818   19.9235  C     
32   C        17.4466   24.5488   18.6042  C     
33   C        18.1584   24.0215   19.6942  C     
34   C        20.1127   25.2983   19.0324  C     
35   C        19.3998   25.8559   17.9464  C     
36   C        18.0513   25.4664   17.7157  C     
37   C        17.2971   25.9359   16.6166  C     
38   O        17.6704   25.6525   15.3402  O     
39   O        16.1269   26.6058   16.7944  O     
40   C        20.0376   26.8172   17.2049  C     
41   O        20.2452   26.6272   16.0206  O     
42   H        22.1747   12.9495   22.6273  H     
43   H        21.0766   10.9121   21.8950  H     
44   H        18.6496   10.7255   21.9647  H     
45   H        17.3039   12.5936   22.7804  H     
46   H        18.3776   14.6337   23.5558  H     
47   H        20.5909   18.5603   23.4720  H     
48   H        19.4904   16.5174   22.8370  H     
49   H        22.7106   14.2861   24.4796  H     
50   H        23.8153   16.3344   25.1096  H     
51   H        23.8929   18.7388   25.2851  H     
52   H        23.4390   19.2717   23.6949  H     
53   H        20.2756   18.4739   26.5295  H     
54   H        20.5703   19.0445   28.1667  H     
55   H        22.1849   20.7891   27.2004  H     
56   H        22.6610   19.1109   27.1651  H     
57   H        19.0245   20.2620   24.8561  H     
58   H        18.4246   21.7236   25.6328  H     
59   H        18.4963   19.9721   27.2578  H     
60   H        19.6447   21.2350   27.6997  H     
61   H        20.9286   22.4492   25.8640  H     
62   H        19.1713   22.5134   23.6328  H     
63   H        18.8828   24.4683   22.5958  H     
64   H        21.3302   26.0587   22.2347  H     
65   H        20.9912   28.3713   23.1744  H     
66   H        19.4749   29.0712   22.6014  H     
67   H        20.6482   28.4391   21.4335  H     
68   H        21.3361   23.8612   20.8726  H     
69   H        20.0170   22.7442   21.1415  H     
70   H        16.4861   24.2305   18.4565  H     
71   H        17.6871   23.3567   20.3095  H     
72   H        21.0770   25.5863   19.2200  H     
73   H        19.9092   27.7800   17.4687  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    7   10 1
     9    7   11 2
    10    8    9 1
    11    8   12 2
    12    8   13 1
    13    9   10 2
    14   11   12 1
    15   13   19 1
    16   14   15 1
    17   14   18 1
    18   15   19 1
    19   16   19 1
    20   16   20 2
    21   16   21 1
    22   17   18 1
    23   17   21 1
    24   21   22 1
    25   22   23 am
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   25   30 1
    30   26   27 am
    31   27   28 1
    32   27   29 2
    33   30   31 1
    34   31   33 1
    35   31   34 2
    36   32   33 2
    37   32   36 1
    38   34   35 1
    39   35   36 2
    40   35   40 1
    41   36   37 1
    42   37   38 2
    43   37   39 1
    44   40   41 2
    45    2   42 1
    46    3   43 1
    47    4   44 1
    48    5   45 1
    49    6   46 1
    50    9   47 1
    51   10   48 1
    52   11   49 1
    53   12   50 1
    54   13   51 1
    55   13   52 1
    56   14   53 1
    57   14   54 1
    58   15   55 1
    59   15   56 1
    60   17   57 1
    61   17   58 1
    62   18   59 1
    63   18   60 1
    64   21   61 1
    65   22   62 1
    66   25   63 1
    67   26   64 1
    68   28   65 1
    69   28   66 1
    70   28   67 1
    71   30   68 1
    72   30   69 1
    73   32   70 1
    74   33   71 1
    75   34   72 1
    76   40   73 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 8.8025
  Crash		| -1.6388
  Polar		| 5.3199
  FragIndex	| 1
  FragRMSD	| 0.410

@<TRIPOS>MOLECULE
BindingDB_14697
 75 78 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.2719   13.9572   23.2270  C     
2    C        18.8833   13.7243   23.4194  C     
3    C        18.2751   12.5385   22.9696  C     
4    C        19.0419   11.5598   22.3064  C     
5    C        20.4160   11.7789   22.0900  C     
6    C        21.0148   12.9702   22.5347  C     
7    C        20.8998   15.1596   23.6945  C     
8    C        22.2072   17.5842   24.5026  C     
9    C        20.8649   17.5883   24.0507  C     
10   C        20.2137   16.3957   23.6884  C     
11   C        22.2462   15.1510   24.1469  C     
12   C        22.8884   16.3368   24.5521  C     
13   C        22.9398   18.8550   24.7887  C     
14   C        20.4626   19.3628   27.2275  C     
15   C        21.8935   19.8077   26.8471  C     
16   C        21.5145   20.8515   24.6471  C     
17   C        19.2543   21.1041   25.6931  C     
18   C        19.3989   20.4717   27.1033  C     
19   N        22.1033   19.8953   25.4030  N     
20   O        21.7454   20.8781   23.4415  O     
21   C        20.5271   21.8304   25.1500  C     
22   N        20.0674   22.7643   24.1464  N     
23   C        20.7053   23.8369   23.6915  C     
24   O        21.7939   24.1675   24.1705  O     
25   C        20.1106   24.5665   22.5798  C     
26   N        20.4975   25.9484   22.6266  N     
27   C        19.6962   26.9937   22.6836  C     
28   C        20.2726   28.3149   22.6738  C     
29   O        18.4724   26.8775   22.7136  O     
30   C        20.5250   23.9527   21.2137  C     
31   C        19.7322   24.5228   20.0858  C     
32   C        17.6810   24.5499   18.7626  C     
33   C        18.4225   24.0685   19.8463  C     
34   C        20.2430   25.5344   19.2490  C     
35   C        19.5015   26.0689   18.1567  C     
36   C        18.2024   25.5182   17.8620  C     
37   P        20.1783   27.2866   17.3417  P     
38   O        19.3308   28.4572   17.4063  O     
39   O        21.5590   27.7439   17.8382  O     
40   O        20.3806   26.9074   15.8573  O     
41   P        17.2397   25.8620   16.6049  P     
42   O        17.7918   26.1796   15.3165  O     
43   O        16.3587   24.6339   16.2906  O     
44   O        16.2660   26.9914   16.9922  O     
45   H        18.3019   14.3998   23.9189  H     
46   H        17.2798   12.3756   23.1227  H     
47   H        18.6119   10.6947   21.9828  H     
48   H        20.9726   11.0759   21.5994  H     
49   H        22.0107   13.1125   22.3315  H     
50   H        20.3527   18.4702   23.9790  H     
51   H        19.2398   16.4568   23.3727  H     
52   H        22.7719   14.2736   24.1879  H     
53   H        23.8655   16.2865   24.8549  H     
54   H        23.8154   18.6698   25.4289  H     
55   H        23.3835   19.1720   23.8365  H     
56   H        20.1766   18.4997   26.6251  H     
57   H        20.4730   19.0340   28.2697  H     
58   H        22.1412   20.7576   27.3252  H     
59   H        22.5752   19.0717   27.3008  H     
60   H        18.9198   20.3357   24.9865  H     
61   H        18.4325   21.8249   25.7762  H     
62   H        18.4399   20.0323   27.3742  H     
63   H        19.6178   21.2669   27.8255  H     
64   H        20.9758   22.4074   25.9580  H     
65   H        19.2079   22.5641   23.7322  H     
66   H        19.0216   24.4721   22.6757  H     
67   H        21.4532   26.1349   22.5993  H     
68   H        20.9483   28.4210   23.5269  H     
69   H        19.5106   29.0929   22.7397  H     
70   H        20.8461   28.4694   21.7532  H     
71   H        21.5955   24.1091   21.0588  H     
72   H        20.3700   22.8704   21.2194  H     
73   H        16.7492   24.1392   18.6283  H     
74   H        18.0106   23.3478   20.4486  H     
75   H        21.1880   25.8892   19.4560  H     
@<TRIPOS>BOND
     1    1    2 2
     2    1    6 1
     3    1    7 1
     4    2    3 1
     5    3    4 2
     6    4    5 1
     7    5    6 2
     8    7   10 1
     9    7   11 2
    10    8    9 1
    11    8   12 2
    12    8   13 1
    13    9   10 2
    14   11   12 1
    15   13   19 1
    16   14   15 1
    17   14   18 1
    18   15   19 1
    19   16   19 1
    20   16   20 2
    21   16   21 1
    22   17   18 1
    23   17   21 1
    24   21   22 1
    25   22   23 am
    26   23   24 2
    27   23   25 1
    28   25   26 1
    29   25   30 1
    30   26   27 am
    31   27   28 1
    32   27   29 2
    33   30   31 1
    34   31   33 1
    35   31   34 2
    36   32   33 2
    37   32   36 1
    38   34   35 1
    39   35   36 2
    40   35   37 1
    41   36   41 1
    42   37   38 2
    43   37   39 1
    44   37   40 1
    45   41   42 2
    46   41   43 1
    47   41   44 1
    48    2   45 1
    49    3   46 1
    50    4   47 1
    51    5   48 1
    52    6   49 1
    53    9   50 1
    54   10   51 1
    55   11   52 1
    56   12   53 1
    57   13   54 1
    58   13   55 1
    59   14   56 1
    60   14   57 1
    61   15   58 1
    62   15   59 1
    63   17   60 1
    64   17   61 1
    65   18   62 1
    66   18   63 1
    67   21   64 1
    68   22   65 1
    69   25   66 1
    70   26   67 1
    71   28   68 1
    72   28   69 1
    73   28   70 1
    74   30   71 1
    75   30   72 1
    76   32   73 1
    77   33   74 1
    78   34   75 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 7.8241
  Crash		| -2.5092
  Polar		| 5.2901
  FragIndex	| 1
  FragRMSD	| 0.401