struct_072.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_083
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:49:35 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:51:12 1999

@<TRIPOS>MOLECULE
struct_083
   21    22     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1          4.2200    6.2277    1.2108 N.am      1 PHENYL      0.0000 
      2 C2          4.6583    7.3006    2.0759 C.3       1 PHENYL      0.0000 
      3 C3          6.1454    6.8931    2.1364 C.3       1 PHENYL      0.0000 
      4 O4          6.1492    5.4770    1.8849 O.3       1 PHENYL      0.0000 
      5 C5          5.0628    5.1808    1.1661 C.2       1 PHENYL      0.0000 
      6 O6          4.8930    4.1165    0.5940 O.2       1 PHENYL      0.0000 
      7 C           6.8010    7.2751    3.4687 C.ar      1 PHENYL      0.0000 
      8 C           7.4547    8.5043    3.6096 C.ar      1 PHENYL      0.0000 
      9 C           8.0644    8.8440    4.8209 C.ar      1 PHENYL      0.0000 
     10 C           8.0177    7.9572    5.9002 C.ar      1 PHENYL      0.0000 
     11 C           7.3574    6.7327    5.7668 C.ar      1 PHENYL      0.0000 
     12 C           6.7477    6.3948    4.5550 C.ar      1 PHENYL      0.0000 
     13 H1          3.3307    6.2552    0.7507 H         1 PHENYL      0.0000 
     14 H2          4.1659    7.2118    3.0574 H         1 PHENYL      0.0000 
     15 H3          4.4960    8.3051    1.6525 H         1 PHENYL      0.0000 
     16 H4          6.6829    7.3546    1.2904 H         1 PHENYL      0.0000 
     17 H5          7.4905    9.2013    2.7784 H         1 PHENYL      0.0000 
     18 H6          8.5742    9.7970    4.9236 H         1 PHENYL      0.0000 
     19 H7          8.4931    8.2193    6.8404 H         1 PHENYL      0.0000 
     20 H8          7.3176    6.0439    6.6051 H         1 PHENYL      0.0000 
     21 H9          6.2308    5.4451    4.4633 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    3    2 1    
     3    3    4 1    
     4    4    5 1    
     5    5    1 am   
     6    5    6 2    
     7    7    8 ar   
     8    7   12 ar   
     9   12   11 ar   
    10   11   10 ar   
    11   10    9 ar   
    12    9    8 ar   
    13    7    3 1    
    14    1   13 1    
    15    2   14 1    
    16    2   15 1    
    17    3   16 1    
    18    8   17 1    
    19    9   18 1    
    20   10   19 1    
    21   11   20 1    
    22   12   21 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      7 PERM              0 ****  ****    0 ROOT 
@<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