struct_009.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_009
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:10:53 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:13:11 1999

@<TRIPOS>MOLECULE
struct_009
   24    25     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.1704    0.2595   -0.1698 C.ar      1 PHENYL      0.0000 
      2 N2          1.1470    0.2906    0.1208 N.ar      1 PHENYL      0.0000 
      3 C           1.8380    1.4496    0.1396 C.ar      1 PHENYL      0.0000 
      4 C           1.1614    2.6512   -0.1029 C.ar      1 PHENYL      0.0000 
      5 C          -0.2009    2.5921   -0.4071 C.ar      1 PHENYL      0.0000 
      6 N6         -0.8334    1.4025   -0.4414 N.ar      1 PHENYL      0.0000 
      7 C           1.8391    3.9693   -0.0453 C.ar      2 PHENYL      0.0000 
      8 C           2.3067    4.4639    1.1762 C.ar      2 PHENYL      0.0000 
      9 C           2.9484    5.7047    1.2291 C.ar      2 PHENYL      0.0000 
     10 C           3.1191    6.4537    0.0611 C.ar      2 PHENYL      0.0000 
     11 C           2.6481    5.9615   -1.1597 C.ar      2 PHENYL      0.0000 
     12 C           2.0084    4.7196   -1.2128 C.ar      2 PHENYL      0.0000 
     13 N13         3.1687    1.4069    0.3899 N.pl3     1 PHENYL      0.0000 
     14 N14        -0.8279   -0.9217   -0.1891 N.pl3     1 PHENYL      0.0000 
     15 H1         -0.7582    3.4989   -0.6154 H         1 PHENYL      0.0000 
     16 H2          2.1717    3.8844    2.0840 H         2 PHENYL      0.0000 
     17 H3          3.3139    6.0867    2.1773 H         2 PHENYL      0.0000 
     18 H4          3.6173    7.4174    0.1021 H         2 PHENYL      0.0000 
     19 H5          2.7792    6.5436   -2.0666 H         2 PHENYL      0.0000 
     20 H6          1.6440    4.3379   -2.1614 H         2 PHENYL      0.0000 
     21 H7          3.6188    0.5064    0.6114 H         1 PHENYL      0.0000 
     22 H8          3.7485    2.2572    0.3458 H         1 PHENYL      0.0000 
     23 H9         -0.3258   -1.7980    0.0170 H         1 PHENYL      0.0000 
     24 H10        -1.8343   -0.9514   -0.4100 H         1 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 ar   
     8    7   12 ar   
     9   12   11 ar   
    10   11   10 ar   
    11   10    9 ar   
    12    9    8 ar   
    13    4    7 1    
    14    3   13 1    
    15    1   14 1    
    16    5   15 1    
    17    8   16 1    
    18    9   17 1    
    19   10   18 1    
    20   11   19 1    
    21   12   20 1    
    22   13   21 1    
    23   13   22 1    
    24   14   23 1    
    25   14   24 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      7 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