frag_44.mol2

药物开发中的基于结构的从头设计代码

#	Name:			Xanthine
#	Creating user name:	arthur
#	Creation time:		Mon Jan  4 16:42:11 1999

#	Modifying user name:	arthur
#	Modification time:	Mon Jan  4 16:42:29 1999

@<TRIPOS>MOLECULE
Xanthine
   15    16     1     1     0
SMALL
USER_CHARGES
INVALID_CHARGES

@<TRIPOS>ATOM
      1 C1         -5.7008    1.9670   -0.3709 C.2       1 PURINE      0.0000 
      2 N2         -6.2668    0.7897   -0.7591 N.am      1 PURINE      0.0000 
      3 C3         -5.5670   -0.3656   -0.8470 C.2       1 PURINE      0.0000 
      4 C2         -4.1552   -0.2474   -0.4917 C.2       1 PURINE      0.0000 
      5 C3         -3.6137    0.9147   -0.1125 C.2       1 PURINE      0.0000 
      6 N6         -4.3796    2.0223   -0.0504 N.am      1 PURINE      0.0000 
      7 N3         -2.3379    0.7388    0.1472 N.pl3     1 PURINE      0.0000 
      8 C5         -2.0213   -0.5074   -0.0499 C.2       1 PURINE      0.0000 
      9 N4         -3.0375   -1.1459   -0.4261 N.2       1 PURINE      0.0000 
     10 O10        -6.0363   -1.4388   -1.1901 O.2       1 PURINE      0.0000 
     11 O11        -6.3820    2.9793   -0.3098 O.2       1 PURINE      0.0000 
     12 H1         -7.2421    0.7715   -0.9908 H.spc     1 PURINE      0.0000 
     13 H2         -3.9620    2.8870    0.2352 H.spc     1 PURINE      0.0000 
     14 H3         -1.6881    1.4760    0.4592 H.spc     1 PURINE      0.0000 
     15 H4         -1.0319   -0.9433    0.0863 H.spc     1 PURINE      0.0000 
@<TRIPOS>BOND
     1    1    2 am   
     2    1    6 am   
     3    6    5 am   
     4    3   10 2    
     5    5    4 2    
     6    5    7 1    
     7    7    8 1    
     8    1   11 2    
     9    8    9 2    
    10    2   12 1    
    11    9    4 1    
    12    4    3 1    
    13    3    2 am   
    14    6   13 1    
    15    7   14 1    
    16    8   15 1    
@<TRIPOS>SUBSTRUCTURE
     1 PURINE      1 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