struct_036.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_042
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 19:59:43 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 20:01:12 1999

@<TRIPOS>MOLECULE
struct_042
   17    18     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          1.1823    7.2603   -2.6908 C.2       1 NO2         0.0000 
      2 C2          2.1221    7.8615   -1.9537 C.2       1 NO2         0.0000 
      3 C3          2.8361    6.7453   -1.3400 C.2       1 NO2         0.0000 
      4 C4          2.1987    5.6739   -1.8173 C.2       1 NO2         0.0000 
      5 O5          1.1803    5.9214   -2.6467 O.3       1 NO2         0.0000 
      6 N           0.3056    7.9022   -3.4195 N.pl3     1 NO2         0.0000 
      7 O           0.3701    9.1134   -3.4090 O.2       1 NO2         0.0000 
      8 O          -0.4759    7.2017   -4.0257 O.2       1 NO2         0.0000 
      9 C9          2.5467    4.2804   -1.4894 C.2       1 NO2         0.0000 
     10 N10         1.8204    3.1633   -2.0362 N.2       1 NO2         0.0000 
     11 C11         2.1927    2.0034   -1.6967 C.2       1 NO2         0.0000 
     12 S12         3.5766    2.0277   -0.5828 S.3       1 NO2         0.0000 
     13 C13         3.5185    3.8218   -0.6909 C.2       1 NO2         0.0000 
     14 H1          2.3319    8.9225   -1.8207 H         1 NO2         0.0000 
     15 H2          3.6835    6.8054   -0.6589 H         1 NO2         0.0000 
     16 H3          1.7168    1.0897   -2.0488 H         1 NO2         0.0000 
     17 H4          4.2216    4.4492   -0.1460 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    6    7 2    
     7    6    8 2    
     8    6    1 1    
     9    4    9 1    
    10    9   10 1    
    11   10   11 2    
    12   11   12 1    
    13   12   13 1    
    14    9   13 2    
    15    2   14 1    
    16    3   15 1    
    17   11   16 1    
    18   13   17 1    
@<TRIPOS>SUBSTRUCTURE
     1 NO2         6 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