@<TRIPOS>MOLECULE
BindingDB_14695
 78 81 0 0 0
SMALL
NO_CHARGES


@<TRIPOS>ATOM
1    C        20.3848   14.4312   22.6528  C     
2    C        21.1511   13.4094   22.0352  C     
3    C        20.5610   12.2004   21.6321  C     
4    C        19.1842   11.9845   21.8405  C     
5    C        18.4058   12.9859   22.4495  C     
6    C        18.9982   14.1961   22.8510  C     
7    C        20.9856   15.6680   23.0224  C     
8    C        22.3386   18.1238   23.6168  C     
9    C        22.6175   16.9475   24.3478  C     
10   C        21.9429   15.7420   24.0666  C     
11   C        20.6856   16.8575   22.3151  C     
12   C        21.3500   18.0610   22.6054  C     
13   C        23.0507   19.4010   23.8819  C     
14   C        20.5248   19.7233   26.3146  C     
15   C        21.9498   20.2133   25.9495  C     
16   C        21.5188   21.3235   23.8079  C     
17   C        19.2635   21.5255   24.9011  C     
18   C        19.4512   20.8365   26.2784  C     
19   N        22.1543   20.3642   24.5153  N     
20   O        21.7332   21.4118   22.6015  O     
21   C        20.5255   22.2718   24.3608  C     
22   N        20.0692   23.2658   23.4156  N     
23   C        20.6980   24.3797   23.0490  C     
24   O        21.7742   24.6781   23.5642  O     
25   C        20.0904   25.2358   22.0314  C     
26   N        20.8550   26.4434   21.8136  N     
27   C        20.3897   27.6813   21.7332  C     
28   C        21.3072   28.7533   21.4264  C     
29   O        19.2013   27.9400   21.8588  O     
30   C        19.9555   24.4738   20.6776  C     
31   C        19.3407   25.3200   19.6145  C     
32   C        17.3551   26.2203   18.5126  C     
33   C        17.9384   25.4121   19.4986  C     
34   C        20.1432   26.1112   18.7590  C     
35   C        19.5724   26.9612   17.7803  C     
36   C        18.1586   26.9921   17.6436  C     
37   C        16.9985   28.9811   17.0129  C     
38   O        17.5462   27.7005   16.6341  O     
39   C        15.5812   28.8739   17.3788  C     
40   O        15.1881   28.9642   18.6680  O     
41   O        14.6528   28.6062   16.4344  O     
42   P        20.5178   27.8795   16.8587  P     
43   O        21.9047   27.9210   17.2578  O     
44   O        20.4623   27.3746   15.4082  O     
45   O        20.0393   29.3416   16.8688  O     
46   H        22.1491   13.5481   21.8584  H     
47   H        21.1268   11.4734   21.1890  H     
48   H        18.7565   11.1034   21.5489  H     
49   H        17.4059   12.8289   22.5994  H     
50   H        18.4110   14.9049   23.2949  H     
51   H        23.3124   16.9586   25.0995  H     
52   H        22.1629   14.9120   24.6225  H     
53   H        20.0042   16.8443   21.5507  H     
54   H        21.1207   18.8915   22.0569  H     
55   H        23.9224   19.2364   24.5199  H     
56   H        23.4740   19.7619   22.9404  H     
57   H        20.2338   18.9047   25.6498  H     
58   H        20.5472   19.3198   27.3338  H     
59   H        22.1743   21.1511   26.4659  H     
60   H        22.6379   19.4809   26.3818  H     
61   H        18.9190   20.7897   24.1672  H     
62   H        18.4502   22.2480   25.0370  H     
63   H        18.4938   20.3985   26.5776  H     
64   H        19.7055   21.5925   27.0258  H     
65   H        20.9753   22.8153   25.1968  H     
66   H        19.2078   23.0988   23.0000  H     
67   H        19.0827   25.4852   22.3839  H     
68   H        21.8042   26.3274   21.6356  H     
69   H        22.0947   28.7891   22.1839  H     
70   H        20.8039   29.7252   21.4066  H     
71   H        21.7576   28.5841   20.4464  H     
72   H        20.9388   24.1219   20.3561  H     
73   H        19.3400   23.5774   20.8094  H     
74   H        16.3356   26.2560   18.4362  H     
75   H        17.3301   24.8813   20.1305  H     
76   H        21.1600   26.0738   18.8763  H     
77   H        17.5624   29.4495   17.8262  H     
78   H        17.0700   29.6383   16.1462  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   42 1
    41   36   38 1
    42   37   38 1
    43   37   39 1
    44   39   40 2
    45   39   41 1
    46   42   43 2
    47   42   44 1
    48   42   45 1
    49    2   46 1
    50    3   47 1
    51    4   48 1
    52    5   49 1
    53    6   50 1
    54    9   51 1
    55   10   52 1
    56   11   53 1
    57   12   54 1
    58   13   55 1
    59   13   56 1
    60   14   57 1
    61   14   58 1
    62   15   59 1
    63   15   60 1
    64   17   61 1
    65   17   62 1
    66   18   63 1
    67   18   64 1
    68   21   65 1
    69   22   66 1
    70   25   67 1
    71   26   68 1
    72   28   69 1
    73   28   70 1
    74   28   71 1
    75   30   72 1
    76   30   73 1
    77   32   74 1
    78   33   75 1
    79   34   76 1
    80   37   77 1
    81   37   78 1
@<TRIPOS>PROPERTY_DATA
  Total_Score	| 12.7183
  Crash		| -1.5931
  Polar		| 11.0753
  FragIndex	| 1
  FragRMSD	| 0.586

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


@<TRIPOS>ATOM
1    C        20.3986   14.3127   22.5193  C     
2    C        19.0087   14.1090   22.7151  C     
3    C        18.3989   12.8885   22.3629  C     
4    C        19.1705   11.8459   21.8164  C     
5    C        20.5520   12.0277   21.6238  C     
6    C        21.1567   13.2527   21.9630  C     
7    C        21.0202   15.5511   22.8523  C     
8    C        22.3076   18.0386   23.4450  C     
9    C        21.1416   17.9944   22.6483  C     
10   C        20.5060   16.7738   22.3591  C     
11   C        22.1759   15.5980   23.6634  C     
12   C        22.8157   16.8196   23.9510  C     
13   C        22.9950   19.3376   23.6977  C     
14   C        20.5671   19.5603   26.2569  C     
15   C        21.9851   20.0332   25.8619  C     
16   C        21.4971   21.2902   23.8104  C     
17   C        19.2853   21.4459   24.9748  C     
18   C        19.5069   20.6885   26.3089  C     
19   N        22.1345   20.2706   24.4339  N     
20   O        21.6620   21.4426   22.6021  O     
21   C        20.5346   22.2139   24.4440  C     
22   N        20.0695   23.2555   23.5597  N     
23   C        20.7689   24.2996   23.1270  C     
24   O        21.9204   24.4756   23.5095  O     
25   C        20.1582   25.2070   22.1562  C     
26   N        20.9148   26.4265   22.0196  N     
27   C        20.4494   27.6679   21.9517  C     
28   C        21.3792   28.7573   21.7948  C     
29   O        19.2480   27.9070   21.9565  O     
30   C        20.0183   24.5280   20.7571  C     
31   C        19.2695   25.3838   19.7957  C     
32   C        17.1499   26.3065   19.0281  C     
33   C        17.8658   25.4113   19.8318  C     
34   C        19.9361   26.2347   18.8850  C     
35   C        19.2424   27.1772   18.0793  C     
36   C        17.8037   27.2273   18.1678  C     
37   P        20.1558   28.0896   17.0879  P     
38   O        19.7420   29.4746   17.0016  O     
39   O        21.6397   28.2494   17.4891  O     
40   O        20.1767   27.4928   15.6642  O     
41   P        16.8341   28.2095   17.3185  P     
42   O        16.8370   27.7174   15.9640  O     
43   O        15.3544   28.2653   17.7733  O     
44   O        17.2871   29.6830   17.3304  O     
45   H        18.4277   14.8408   23.1282  H     
46   H        17.3969   12.7512   22.5165  H     
47   H        18.7323   10.9545   21.5669  H     
48   H        21.1109   11.2702   21.2251  H     
49   H        22.1576   13.3607   21.7908  H     
50   H        20.7574   18.8592   22.2537  H     
51   H        19.6760   16.7892   21.7645  H     
52   H        22.5785   14.7363   24.0421  H     
53   H        23.6526   16.8141   24.5428  H     
54   H        23.9255   19.2003   24.2518  H     
55   H        23.3099   19.7213   22.7225  H     
56   H        20.2402   18.7781   25.5705  H     
57   H        20.6195   19.1106   27.2545  H     
58   H        22.2562   20.9346   26.4198  H     
59   H        22.6762   19.2600   26.2075  H     
60   H        18.9278   20.7459   24.2115  H     
61   H        18.4748   22.1581   25.1618  H     
62   H        18.5553   20.2421   26.6099  H     
63   H        19.7878   21.4021   27.0864  H     
64   H        21.0211   22.7079   25.2965  H     
65   H        19.1585   23.1707   23.2261  H     
66   H        19.1551   25.4397   22.5304  H     
67   H        21.8779   26.3344   21.9305  H     
68   H        22.0536   28.7889   22.6524  H     
69   H        20.8688   29.7195   21.7250  H     
70   H        21.9669   28.6128   20.8867  H     
71   H        21.0177   24.2935   20.3704  H     
72   H        19.4851   23.5736   20.8416  H     
73   H        16.1313   26.2775   19.1125  H     
74   H        17.3497   24.7871   20.4649  H     
75   H        20.9535   26.1847   18.8575  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	| 9.4329
  Crash		| -1.6849
  Polar		| 7.6891
  FragIndex	| 1
  FragRMSD	| 1.127