struct_063.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_074
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:24:38 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:26:17 1999

@<TRIPOS>MOLECULE
struct_074
   24    25     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.0400    0.1434   -0.4789 C.ar      1 PHENYL      0.0000 
      2 C           1.4310    0.1152   -0.3428 C.ar      1 PHENYL      0.0000 
      3 C           2.1237    1.2667    0.0421 C.ar      1 PHENYL      0.0000 
      4 C           1.4150    2.4466    0.2867 C.ar      1 PHENYL      0.0000 
      5 C           0.0248    2.4747    0.1436 C.ar      1 PHENYL      0.0000 
      6 C          -0.6752    1.3235   -0.2389 C.ar      1 PHENYL      0.0000 
      7 C           3.6002    1.2369    0.1900 C.ar      2 PHENYL      0.0000 
      8 C           4.2028    0.2961    1.0316 C.ar      2 PHENYL      0.0000 
      9 C           5.5937    0.2653    1.1681 C.ar      2 PHENYL      0.0000 
     10 C           6.3855    1.1803    0.4683 C.ar      2 PHENYL      0.0000 
     11 C           5.7852    2.1237   -0.3705 C.ar      2 PHENYL      0.0000 
     12 C           4.3947    2.1496   -0.5117 C.ar      2 PHENYL      0.0000 
     13 N13        -2.0248    1.3510   -0.3747 N.pl3     1 PHENYL      0.0000 
     14 H1         -0.4807   -0.7620   -0.7742 H         1 PHENYL      0.0000 
     15 H2          1.9728   -0.8048   -0.5393 H         1 PHENYL      0.0000 
     16 H3          1.9435    3.3447    0.5909 H         1 PHENYL      0.0000 
     17 H4         -0.5075    3.4015    0.3335 H         1 PHENYL      0.0000 
     18 H5          3.5918   -0.4117    1.5829 H         2 PHENYL      0.0000 
     19 H6          6.0591   -0.4689    1.8184 H         2 PHENYL      0.0000 
     20 H7          7.4656    1.1582    0.5760 H         2 PHENYL      0.0000 
     21 H8          6.3993    2.8360   -0.9130 H         2 PHENYL      0.0000 
     22 H9          3.9338    2.8795   -1.1697 H         2 PHENYL      0.0000 
     23 H10        -2.5417    0.5042   -0.6563 H         1 PHENYL      0.0000 
     24 H11        -2.5529    2.2189   -0.1984 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    3    7 1    
    14    6   13 1    
    15    1   14 1    
    16    2   15 1    
    17    4   16 1    
    18    5   17 1    
    19    8   18 1    
    20    9   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
    25   13   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