struct_034.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_036
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:58:27 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:59:33 1999

@<TRIPOS>MOLECULE
struct_036
   20    21     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -0.7394    1.1082   -3.1647 C.3       1 <1>         0.0000 
      2 C2          0.8121    1.1215   -3.0460 C.3       1 <1>         0.0000 
      3 C3          1.2845   -0.2239   -2.4338 C.3       1 <1>         0.0000 
      4 C4          0.9924   -1.3813   -3.4267 C.3       1 <1>         0.0000 
      5 C5         -0.5004   -1.3082   -3.8609 C.3       1 <1>         0.0000 
      6 C6         -1.2448   -0.3362   -2.9054 C.3       1 <1>         0.0000 
      7 C7         -0.8488   -0.7132   -1.4523 C.3       1 <1>         0.0000 
      8 O8          0.5482   -0.4398   -1.2127 O.3       1 <1>         0.0000 
      9 H1         -1.0574    1.4562   -4.1617 H         1 <1>         0.0000 
     10 H2         -1.1939    1.7801   -2.4173 H         1 <1>         0.0000 
     11 H3          1.1392    1.9578   -2.4059 H         1 <1>         0.0000 
     12 H4          1.2830    1.2476   -4.0352 H         1 <1>         0.0000 
     13 H5          2.3604   -0.1818   -2.1952 H         1 <1>         0.0000 
     14 H6          1.2034   -2.3313   -2.9076 H         1 <1>         0.0000 
     15 H7          1.6562   -1.3193   -4.3050 H         1 <1>         0.0000 
     16 H8         -0.9583   -2.3109   -3.8233 H         1 <1>         0.0000 
     17 H9         -0.5944   -0.9373   -4.8951 H         1 <1>         0.0000 
     18 H10        -2.3371   -0.4023   -3.0511 H         1 <1>         0.0000 
     19 H11        -1.0361   -1.7848   -1.2796 H         1 <1>         0.0000 
     20 H12        -1.4370   -0.1407   -0.7185 H         1 <1>         0.0000 
@<TRIPOS>BOND
     1    2    1 1    
     2    2    3 1    
     3    3    4 1    
     4    4    5 1    
     5    5    6 1    
     6    1    6 1    
     7    6    7 1    
     8    7    8 1    
     9    3    8 1    
    10    1    9 1    
    11    1   10 1    
    12    2   11 1    
    13    2   12 1    
    14    3   13 1    
    15    4   14 1    
    16    4   15 1    
    17    5   16 1    
    18    5   17 1    
    19    6   18 1    
    20    7   19 1    
    21    7   20 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