struct_026.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_028
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:47:27 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:48:21 1999

@<TRIPOS>MOLECULE
struct_028
   23    24     2     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C           0.9503    0.4272   -1.2202 C.ar      1 PHENYL      0.0000 
      2 C           1.4493    0.2118    0.0707 C.ar      1 PHENYL      0.0000 
      3 N3          1.6839    1.2648    0.8829 N.ar      1 PHENYL      0.0000 
      4 C           1.3876    2.5288    0.5161 C.ar      1 PHENYL      0.0000 
      5 C           0.8469    2.7902   -0.7455 C.ar      1 PHENYL      0.0000 
      6 C           0.6312    1.7261   -1.6241 C.ar      1 PHENYL      0.0000 
      7 N7          1.7217   -1.0320    0.5363 N.pl3     1 PHENYL      0.0000 
      8 C           1.0420   -2.1313    0.1240 C.ar      2 PHENYL      0.0000 
      9 C           1.7213   -3.3422   -0.0536 C.ar      2 PHENYL      0.0000 
     10 C           1.0401   -4.4791   -0.4981 C.ar      2 PHENYL      0.0000 
     11 C          -0.3293   -4.4122   -0.7686 C.ar      2 PHENYL      0.0000 
     12 C          -1.0173   -3.2111   -0.5768 C.ar      2 PHENYL      0.0000 
     13 C          -0.3369   -2.0799   -0.1167 C.ar      2 PHENYL      0.0000 
     14 H1          0.8146   -0.3973   -1.9125 H         1 PHENYL      0.0000 
     15 H2          1.5729    3.3416    1.2101 H         1 PHENYL      0.0000 
     16 H3          0.5994    3.8056   -1.0390 H         1 PHENYL      0.0000 
     17 H4          0.2206    1.9072   -2.6126 H         1 PHENYL      0.0000 
     18 H5          2.4698   -1.1417    1.2387 H         1 PHENYL      0.0000 
     19 H6          2.7857   -3.4022    0.1505 H         2 PHENYL      0.0000 
     20 H7          1.5749   -5.4140   -0.6345 H         2 PHENYL      0.0000 
     21 H8         -0.8573   -5.2911   -1.1257 H         2 PHENYL      0.0000 
     22 H9         -2.0818   -3.1574   -0.7835 H         2 PHENYL      0.0000 
     23 H10        -0.8910   -1.1632    0.0581 H         2 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 ar   
     2    1    6 ar   
     3    6    5 ar   
     4    5    4 ar   
     5    4    3 ar   
     6    3    2 ar   
     7    2    7 1    
     8    8    9 ar   
     9    8   13 ar   
    10   13   12 ar   
    11   12   11 ar   
    12   11   10 ar   
    13   10    9 ar   
    14    7    8 1    
    15    1   14 1    
    16    4   15 1    
    17    5   16 1    
    18    6   17 1    
    19    7   18 1    
    20    9   19 1    
    21   10   20 1    
    22   11   21 1    
    23   12   22 1    
    24   13   23 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      1 PERM              0 ****  ****    1 ROOT 
     2 PHENYL      8 PERM              0 ****  ****    1  
@<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