struct_016.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_018
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:26:03 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:27:26 1999

@<TRIPOS>MOLECULE
struct_018
   19    20     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -1.2640    1.7500   -2.1060 C.ar      1 PHENYL      0.0000 
      2 C           0.0037    1.2040   -1.8871 C.ar      1 PHENYL      0.0000 
      3 C           1.0783    2.0357   -1.5581 C.ar      1 PHENYL      0.0000 
      4 C           0.8917    3.4183   -1.4461 C.ar      1 PHENYL      0.0000 
      5 C          -0.3793    3.9600   -1.6663 C.ar      1 PHENYL      0.0000 
      6 C          -1.4549    3.1299   -1.9952 C.ar      1 PHENYL      0.0000 
      7 C7          2.0343    4.3449   -1.0914 C.2       1 PHENYL      0.0000 
      8 N8          1.9470    5.7717   -0.9503 N.2       1 PHENYL      0.0000 
      9 C9          3.0756    6.2294   -0.6512 C.2       1 PHENYL      0.0000 
     10 N10         3.9266    5.2527   -0.5741 N.pl3     1 PHENYL      0.0000 
     11 C11         3.3353    4.1063   -0.8326 C.2       1 PHENYL      0.0000 
     12 H1         -2.0983    1.1038   -2.3614 H         1 PHENYL      0.0000 
     13 H2          0.1537    0.1321   -1.9729 H         1 PHENYL      0.0000 
     14 H3          2.0549    1.5956   -1.3916 H         1 PHENYL      0.0000 
     15 H4         -0.5367    5.0306   -1.5825 H         1 PHENYL      0.0000 
     16 H5         -2.4387    3.5568   -2.1646 H         1 PHENYL      0.0000 
     17 H6          3.2935    7.2841   -0.4849 H         1 PHENYL      0.0000 
     18 H7          4.9262    5.3602   -0.3426 H         1 PHENYL      0.0000 
     19 H8          3.8331    3.1375   -0.8322 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    4    7 1    
     8    7    8 1    
     9    8    9 2    
    10    9   10 1    
    11   10   11 1    
    12    7   11 2    
    13    1   12 1    
    14    2   13 1    
    15    3   14 1    
    16    5   15 1    
    17    6   16 1    
    18    9   17 1    
    19   10   18 1    
    20   11   19 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 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