struct_043.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_050
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 20:22:29 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:23:30 1999

@<TRIPOS>MOLECULE
struct_050
   17    18     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 N1          1.5244    2.9250   -2.1071 N.pl3     1 <1>         0.0000 
      2 C2          0.9557    1.8014   -2.3642 C.2       1 <1>         0.0000 
      3 C3          1.8531    0.8174   -2.3753 C.2       1 <1>         0.0000 
      4 C4          3.1076    1.5388   -2.0720 C.2       1 <1>         0.0000 
      5 C5          2.8060    2.8355   -1.9168 C.2       1 <1>         0.0000 
      6 C6          0.6637    4.0842   -2.0307 C.3       1 <1>         0.0000 
      7 C7         -0.6919    3.3337   -1.8620 C.3       1 <1>         0.0000 
      8 C8         -0.5193    1.9517   -2.5624 C.3       1 <1>         0.0000 
      9 H1          1.6994   -0.2448   -2.5592 H         1 <1>         0.0000 
     10 H2          4.0974    1.0918   -1.9873 H         1 <1>         0.0000 
     11 H3          3.4938    3.6464   -1.6790 H         1 <1>         0.0000 
     12 H4          0.7093    4.6303   -2.9862 H         1 <1>         0.0000 
     13 H5          0.9012    4.7581   -1.1919 H         1 <1>         0.0000 
     14 H6         -1.5490    3.9069   -2.2505 H         1 <1>         0.0000 
     15 H7         -0.8522    3.1529   -0.7852 H         1 <1>         0.0000 
     16 H8         -0.7289    2.0312   -3.6405 H         1 <1>         0.0000 
     17 H9         -1.1132    1.1387   -2.1160 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 2    
     3    3    4 1    
     4    4    5 2    
     5    1    5 1    
     6    1    6 1    
     7    6    7 1    
     8    7    8 1    
     9    2    8 1    
    10    3    9 1    
    11    4   10 1    
    12    5   11 1    
    13    6   12 1    
    14    6   13 1    
    15    7   14 1    
    16    7   15 1    
    17    8   16 1    
    18    8   17 1    
@<TRIPOS>SUBSTRUCTURE
     1 ****        2 TEMP              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