struct_020.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_022
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:32:23 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:34:01 1999

@<TRIPOS>MOLECULE
struct_022
   17    18     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          4.4116    0.8319   -4.3135 C.2       1 NO2         0.0000 
      2 C2          4.6316   -0.4806   -4.1825 C.2       1 NO2         0.0000 
      3 C3          3.2866   -1.0487   -4.1630 C.2       1 NO2         0.0000 
      4 C4          2.4994    0.0224   -4.2857 C.2       1 NO2         0.0000 
      5 O5          3.1252    1.1994   -4.3818 O.3       1 NO2         0.0000 
      6 C6          1.0272   -0.0228   -4.3195 C.2       1 NO2         0.0000 
      7 C7          0.2164   -1.0851   -4.2395 C.2       1 NO2         0.0000 
      8 S8         -1.5305   -0.6671   -4.3244 S.3       1 NO2         0.0000 
      9 C9         -1.0272    1.0302   -4.4726 C.2       1 NO2         0.0000 
     10 N10         0.2296    1.1690   -4.4533 N.2       1 NO2         0.0000 
     11 N           5.3627    1.7281   -4.3745 N.pl3     1 NO2         0.0000 
     12 O           4.9870    2.8743   -4.4936 O.2       1 NO2         0.0000 
     13 O           6.5025    1.3190   -4.3059 O.2       1 NO2         0.0000 
     14 H1          5.5718   -1.0263   -4.1061 H         1 NO2         0.0000 
     15 H2          3.0216   -2.1007   -4.0695 H         1 NO2         0.0000 
     16 H3          0.5520   -2.1151   -4.1330 H         1 NO2         0.0000 
     17 H4         -1.7247    1.8607   -4.5695 H         1 NO2         0.0000 
@<TRIPOS>BOND
     1    1    2 2    
     2    2    3 1    
     3    4    3 2    
     4    5    4 1    
     5    1    5 1    
     6    4    6 1    
     7    6    7 2    
     8    7    8 1    
     9    9    8 1    
    10   10    9 2    
    11    6   10 1    
    12   11   12 2    
    13   11   13 2    
    14   11    1 1    
    15    2   14 1    
    16    3   15 1    
    17    7   16 1    
    18    9   17 1    
@<TRIPOS>SUBSTRUCTURE
     1 NO2        11 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