struct_042.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_049
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:21:23 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:22:07 1999

@<TRIPOS>MOLECULE
struct_049
   24    25     3     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.0611    0.1406    0.0027 C.ar      1 PHENYL      0.0000 
      2 C           1.3354    0.0702    0.0067 C.ar      1 PHENYL      0.0000 
      3 C           2.0984    1.2446    0.0041 C.ar      1 PHENYL      0.0000 
      4 C           1.4532    2.4850   -0.0018 C.ar      1 PHENYL      0.0000 
      5 C           0.0572    2.5568   -0.0061 C.ar      1 PHENYL      0.0000 
      6 C          -0.7014    1.3830   -0.0039 C.ar      1 PHENYL      0.0000 
      7 ****        3.4474    1.2132    0.0069 N.2       2 AZO         0.0000 
      8 ****        4.1005    0.0348    0.0054 N.2       2 AZO         0.0000 
      9 C           5.4495    0.0032    0.0027 C.ar      3 PHENYL      0.0000 
     10 C           6.0942   -1.2375   -0.0029 C.ar      3 PHENYL      0.0000 
     11 C           7.4902   -1.3097   -0.0062 C.ar      3 PHENYL      0.0000 
     12 C           8.2491   -0.1362   -0.0033 C.ar      3 PHENYL      0.0000 
     13 C           7.6093    1.1064    0.0025 C.ar      3 PHENYL      0.0000 
     14 C           6.2128    1.1773    0.0054 C.ar      3 PHENYL      0.0000 
     15 H1         -0.6500   -0.7715    0.0047 H         1 PHENYL      0.0000 
     16 H2          1.8151   -0.9030    0.0119 H         1 PHENYL      0.0000 
     17 H3          2.0410    3.3976   -0.0031 H         1 PHENYL      0.0000 
     18 H4         -0.4373    3.5233   -0.0111 H         1 PHENYL      0.0000 
     19 H5         -1.7857    1.4362   -0.0074 H         1 PHENYL      0.0000 
     20 H6          5.5062   -2.1498   -0.0048 H         3 PHENYL      0.0000 
     21 H7          7.9844   -2.2764   -0.0108 H         3 PHENYL      0.0000 
     22 H8          9.3335   -0.1897   -0.0057 H         3 PHENYL      0.0000 
     23 H9          8.1985    2.0184    0.0048 H         3 PHENYL      0.0000 
     24 H10         5.7333    2.1507    0.0098 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    7    8 2    
     8    3    7 1    
     9    9   10 ar   
    10    9   14 ar   
    11   14   13 ar   
    12   13   12 ar   
    13   12   11 ar   
    14   11   10 ar   
    15    8    9 1    
    16    1   15 1    
    17    2   16 1    
    18    4   17 1    
    19    5   18 1    
    20    6   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
    25   14   24 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 AZO         7 PERM              0 ****  ****    2  
     3 PHENYL      9 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