struct_060.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_071
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:18:17 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:19:51 1999

@<TRIPOS>MOLECULE
struct_071
   27    28     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1         -0.8608    2.3356   -1.4354 N.am      1 PHENYL      0.0000 
      2 C2          0.0365    2.8425   -0.5641 C.2       1 PHENYL      0.0000 
      3 C3          1.4783    2.6827   -0.8325 C.2       1 PHENYL      0.0000 
      4 N4          1.8982    1.7655   -1.7379 N.am      1 PHENYL      0.0000 
      5 C5          0.9004    0.9095   -2.3763 C.3       1 PHENYL      0.0000 
      6 C6         -0.3898    1.7129   -2.6650 C.3       1 PHENYL      0.0000 
      7 O7         -0.3075    3.4372    0.4453 O.2       1 PHENYL      0.0000 
      8 O8          2.2530    3.3953   -0.2136 O.2       1 PHENYL      0.0000 
      9 C9          3.3340    1.6281   -1.9793 C.3       1 PHENYL      0.0000 
     10 C           4.0445    1.2769   -0.6655 C.ar      1 PHENYL      0.0000 
     11 C           5.0530    2.0952   -0.1430 C.ar      1 PHENYL      0.0000 
     12 C           5.6751    1.7629    1.0641 C.ar      1 PHENYL      0.0000 
     13 C           5.2936    0.6091    1.7543 C.ar      1 PHENYL      0.0000 
     14 C           4.2903   -0.2131    1.2341 C.ar      1 PHENYL      0.0000 
     15 C           3.6714    0.1194    0.0258 C.ar      1 PHENYL      0.0000 
     16 H1         -1.8469    2.4337   -1.2803 H         1 PHENYL      0.0000 
     17 H2          0.6646    0.0751   -1.6969 H         1 PHENYL      0.0000 
     18 H3          1.2755    0.4908   -3.3241 H         1 PHENYL      0.0000 
     19 H4         -1.1592    1.0442   -3.0871 H         1 PHENYL      0.0000 
     20 H5         -0.1711    2.5030   -3.4014 H         1 PHENYL      0.0000 
     21 H6          3.7159    2.5666   -2.4106 H         1 PHENYL      0.0000 
     22 H7          3.5528    0.8195   -2.6934 H         1 PHENYL      0.0000 
     23 H8          5.3585    2.9936   -0.6692 H         1 PHENYL      0.0000 
     24 H9          6.4552    2.4019    1.4664 H         1 PHENYL      0.0000 
     25 H10         5.7758    0.3521    2.6925 H         1 PHENYL      0.0000 
     26 H11         3.9917   -1.1097    1.7686 H         1 PHENYL      0.0000 
     27 H12         2.8969   -0.5262   -0.3754 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    2    1 am   
     2    3    2 1    
     3    4    3 am   
     4    4    5 1    
     5    5    6 1    
     6    6    1 1    
     7    2    7 2    
     8    3    8 2    
     9    9    4 1    
    10   10   11 ar   
    11   10   15 ar   
    12   15   14 ar   
    13   14   13 ar   
    14   13   12 ar   
    15   12   11 ar   
    16   10    9 1    
    17    1   16 1    
    18    5   17 1    
    19    5   18 1    
    20    6   19 1    
    21    6   20 1    
    22    9   21 1    
    23    9   22 1    
    24   11   23 1    
    25   12   24 1    
    26   13   25 1    
    27   14   26 1    
    28   15   27 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL     10 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