struct_025.mol2

来自「药物开发中的基于结构的从头设计代码」· MOL2 代码 · 共 74 行

#	Name:			struct_027
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:43:32 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:46:43 1999

@<TRIPOS>MOLECULE
struct_027
   24    26     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.6425    0.5898    0.2290 C.ar      1 PHENYL      0.0000 
      2 C           1.8044    0.2886   -0.4638 C.ar      1 PHENYL      0.0000 
      3 C           2.5864    1.2565   -1.0900 C.ar      1 PHENYL      0.0000 
      4 C           2.1404    2.5772   -0.9721 C.ar      1 PHENYL      0.0000 
      5 C           0.9705    2.8574   -0.2508 C.ar      1 PHENYL      0.0000 
      6 N6          0.2498    1.8752    0.3374 N.ar      1 PHENYL      0.0000 
      7 C7          1.8987   -1.2033   -0.3127 C.2       1 PHENYL      0.0000 
      8 N8          0.8927   -1.5799    0.3693 N.2       1 PHENYL      0.0000 
      9 N9          0.0820   -0.5450    0.7150 N.pl3     1 PHENYL      0.0000 
     10 C          -1.0543   -0.6242    1.4497 C.ar      2 PHENYL      0.0000 
     11 C          -2.0930    0.3048    1.3076 C.ar      2 PHENYL      0.0000 
     12 C          -3.2260    0.2284    2.1232 C.ar      2 PHENYL      0.0000 
     13 C          -3.3507   -0.8039    3.0567 C.ar      2 PHENYL      0.0000 
     14 C          -2.3391   -1.7608    3.1710 C.ar      2 PHENYL      0.0000 
     15 C          -1.1973   -1.6688    2.3699 C.ar      2 PHENYL      0.0000 
     16 H1          3.4873    0.9955   -1.6347 H         1 PHENYL      0.0000 
     17 H2          2.6999    3.3823   -1.4379 H         1 PHENYL      0.0000 
     18 H3          0.6289    3.8827   -0.1578 H         1 PHENYL      0.0000 
     19 H4          2.6840   -1.8437   -0.7109 H         1 PHENYL      0.0000 
     20 H5         -2.0418    1.0874    0.5599 H         2 PHENYL      0.0000 
     21 H6         -4.0129    0.9706    2.0297 H         2 PHENYL      0.0000 
     22 H7         -4.2309   -0.8631    3.6895 H         2 PHENYL      0.0000 
     23 H8         -2.4396   -2.5743    3.8830 H         2 PHENYL      0.0000 
     24 H9         -0.4154   -2.4149    2.4696 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    2    7 1    
     8    7    8 2    
     9    8    9 1    
    10    1    9 1    
    11   10   11 ar   
    12   10   15 ar   
    13   15   14 ar   
    14   14   13 ar   
    15   13   12 ar   
    16   12   11 ar   
    17    9   10 1    
    18    3   16 1    
    19    4   17 1    
    20    5   18 1    
    21    7   19 1    
    22   11   20 1    
    23   12   21 1    
    24   13   22 1    
    25   14   23 1    
    26   15   24 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL     10 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