struct_071.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_082
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:46:59 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:49:22 1999

@<TRIPOS>MOLECULE
struct_082
   40    42     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.0935    0.6099    0.0001 C.ar      1 PHENYL      0.0000 
      2 N2          1.2303    0.7343    0.2240 N.ar      1 PHENYL      0.0000 
      3 C           1.9984    1.4921   -0.5852 C.ar      1 PHENYL      0.0000 
      4 N4          1.4637    2.1243   -1.6505 N.ar      1 PHENYL      0.0000 
      5 C           0.1452    2.0319   -1.9168 C.ar      1 PHENYL      0.0000 
      6 C          -0.6764    1.2648   -1.0874 C.ar      1 PHENYL      0.0000 
      7 N7          3.3748    1.6270   -0.3048 N.3       1 PHENYL      0.0000 
      8 C1          3.9114    2.9673    0.0152 C.3       2 CYCLOHEXYL    0.0000 
      9 C2          5.4014    2.8553    0.4267 C.3       2 CYCLOHEXYL    0.0000 
     10 C3          5.9550    4.2408    0.8414 C.3       2 CYCLOHEXYL    0.0000 
     11 N11         5.1477    4.8049    1.9507 N.3       2 CYCLOHEXYL    0.0000 
     12 C5          3.7167    4.9573    1.5942 C.3       2 CYCLOHEXYL    0.0000 
     13 C6          3.1127    3.5899    1.1885 C.3       2 CYCLOHEXYL    0.0000 
     14 C14         5.7432    6.0191    2.5606 C.3       2 CYCLOHEXYL    0.0000 
     15 C           7.0865    5.6814    3.2196 C.ar      3 PHENYL      0.0000 
     16 C           8.2310    6.4488    2.9741 C.ar      3 PHENYL      0.0000 
     17 C           9.4470    6.1117    3.5759 C.ar      3 PHENYL      0.0000 
     18 C           9.5238    5.0078    4.4297 C.ar      3 PHENYL      0.0000 
     19 C           8.3821    4.2420    4.6816 C.ar      3 PHENYL      0.0000 
     20 C           7.1672    4.5801    4.0788 C.ar      3 PHENYL      0.0000 
     21 H1         -0.6969    0.0023    0.6658 H         1 PHENYL      0.0000 
     22 H2         -0.2687    2.5536   -2.7729 H         1 PHENYL      0.0000 
     23 H3         -1.7406    1.1796   -1.2830 H         1 PHENYL      0.0000 
     24 H4          3.9477    1.1628   -1.0966 H         1 PHENYL      0.0000 
     25 H5          3.8209    3.6181   -0.8721 H         2 CYCLOHEXYL    0.0000 
     26 H6          5.9953    2.4541   -0.4112 H         2 CYCLOHEXYL    0.0000 
     27 H7          5.4902    2.1601    1.2774 H         2 CYCLOHEXYL    0.0000 
     28 H8          7.0040    4.1062    1.1504 H         2 CYCLOHEXYL    0.0000 
     29 H9          5.9398    4.9243   -0.0235 H         2 CYCLOHEXYL    0.0000 
     30 H10         3.1458    5.3365    2.4578 H         2 CYCLOHEXYL    0.0000 
     31 H11         3.6085    5.6786    0.7675 H         2 CYCLOHEXYL    0.0000 
     32 H12         3.1496    2.9051    2.0513 H         2 CYCLOHEXYL    0.0000 
     33 H13         2.0570    3.7269    0.9013 H         2 CYCLOHEXYL    0.0000 
     34 H14         5.1001    6.4085    3.3650 H         2 CYCLOHEXYL    0.0000 
     35 H15         5.8509    6.8045    1.7958 H         2 CYCLOHEXYL    0.0000 
     36 H16         8.1833    7.3098    2.3154 H         3 PHENYL      0.0000 
     37 H17        10.3330    6.7080    3.3802 H         3 PHENYL      0.0000 
     38 H18        10.4683    4.7458    4.8964 H         3 PHENYL      0.0000 
     39 H19         8.4390    3.3847    5.3453 H         3 PHENYL      0.0000 
     40 H20         6.2832    3.9829    4.2795 H         3 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    3    7 1    
     8    8    9 1    
     9    8   13 1    
    10   13   12 1    
    11   12   11 1    
    12   11   10 1    
    13   10    9 1    
    14    7    8 1    
    15   11   14 1    
    16   15   16 ar   
    17   15   20 ar   
    18   20   19 ar   
    19   19   18 ar   
    20   18   17 ar   
    21   17   16 ar   
    22   14   15 1    
    23    1   21 1    
    24    5   22 1    
    25    6   23 1    
    26    7   24 1    
    27    8   25 1    
    28    9   26 1    
    29    9   27 1    
    30   10   28 1    
    31   10   29 1    
    32   12   30 1    
    33   12   31 1    
    34   13   32 1    
    35   13   33 1    
    36   14   34 1    
    37   14   35 1    
    38   16   36 1    
    39   17   37 1    
    40   18   38 1    
    41   19   39 1    
    42   20   40 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 CYCLOHEXYL     8 PERM              0 ****  ****    2  
     3 PHENYL     15 PERM              0 ****  ****    1  
@<TRIPOS>NORMAL
@<TRIPOS>FF_PBC
FORCE_FIELD_SETUP_FEATURE Force Field Setup information
v1.0  0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 NONE 0 0 0 0 0 0 0 0 0 0 0 0 0