struct_019.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_021
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:30:50 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:32:12 1999

@<TRIPOS>MOLECULE
struct_021
   24    25     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.2604   -0.3800   -0.1889 C.ar      1 PHENYL      0.0000 
      2 C           1.0455   -0.6851    0.2067 C.ar      1 PHENYL      0.0000 
      3 C           1.9147    0.3344    0.6051 C.ar      1 PHENYL      0.0000 
      4 C           1.4761    1.6613    0.6075 C.ar      1 PHENYL      0.0000 
      5 C           0.1703    1.9650    0.2117 C.ar      1 PHENYL      0.0000 
      6 C          -0.7029    0.9487   -0.1876 C.ar      1 PHENYL      0.0000 
      7 N7         -1.9563    1.2787   -0.5630 N.2       1 PHENYL      0.0000 
      8 N8         -2.8227    0.3244   -0.9553 N.2       1 PHENYL      0.0000 
      9 C          -4.0785    0.6536   -1.3231 C.ar      2 PHENYL      0.0000 
     10 C          -4.9523   -0.3627   -1.7211 C.ar      2 PHENYL      0.0000 
     11 C          -6.2611   -0.0600   -2.1075 C.ar      2 PHENYL      0.0000 
     12 C          -6.7020    1.2662   -2.0975 C.ar      2 PHENYL      0.0000 
     13 C          -5.8320    2.2859   -1.7014 C.ar      2 PHENYL      0.0000 
     14 C          -4.5231    1.9816   -1.3150 C.ar      2 PHENYL      0.0000 
     15 H1         -0.9212   -1.1844   -0.4950 H         1 PHENYL      0.0000 
     16 H2          1.3858   -1.7162    0.2047 H         1 PHENYL      0.0000 
     17 H3          2.9284    0.0961    0.9121 H         1 PHENYL      0.0000 
     18 H4          2.1490    2.4554    0.9166 H         1 PHENYL      0.0000 
     19 H5         -0.1688    2.9961    0.2141 H         1 PHENYL      0.0000 
     20 H6         -4.6113   -1.3932   -1.7296 H         2 PHENYL      0.0000 
     21 H7         -6.9345   -0.8541   -2.4150 H         2 PHENYL      0.0000 
     22 H8         -7.7181    1.5038   -2.3969 H         2 PHENYL      0.0000 
     23 H9         -6.1739    3.3163   -1.6940 H         2 PHENYL      0.0000 
     24 H10        -3.8617    2.7862   -1.0106 H         2 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    6    7 1    
     8    7    8 2    
     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    3   17 1    
    19    4   18 1    
    20    5   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 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