struct_033.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_035
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 11:56:53 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 11:58:02 1999

@<TRIPOS>MOLECULE
struct_035
   28    30     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C          -0.1501   -0.4377   -1.1793 C.ar      1 PHENYL      0.0000 
      2 C           1.1367   -0.0422   -0.7870 C.ar      1 PHENYL      0.0000 
      3 C           1.5728    1.2613   -1.0603 C.ar      1 PHENYL      0.0000 
      4 C           0.6575    2.2189   -1.5103 C.ar      1 PHENYL      0.0000 
      5 C          -0.6672    1.8588   -1.7656 C.ar      1 PHENYL      0.0000 
      6 C          -1.0615    0.5267   -1.6237 C.ar      1 PHENYL      0.0000 
      7 C7          2.0691   -1.0194   -0.0591 C.3       1 PHENYL      0.0000 
      8 C8          1.7863   -2.4782   -0.4938 C.3       1 PHENYL      0.0000 
      9 C9          0.2920   -2.7965   -0.2475 C.3       1 PHENYL      0.0000 
     10 C10        -0.5915   -1.9085   -1.1570 C.3       1 PHENYL      0.0000 
     11 C11         3.0445    1.6583   -0.8906 C.3       1 PHENYL      0.0000 
     12 C12         3.7854    0.7229    0.0913 C.3       1 PHENYL      0.0000 
     13 N13         3.4902   -0.6753   -0.2817 N.3       1 PHENYL      0.0000 
     14 H1          0.9715    3.2459   -1.6676 H         1 PHENYL      0.0000 
     15 H2         -1.3857    2.6098   -2.0796 H         1 PHENYL      0.0000 
     16 H3         -2.0813    0.2448   -1.8663 H         1 PHENYL      0.0000 
     17 H4          1.8416   -0.9259    1.0169 H         1 PHENYL      0.0000 
     18 H5          2.4111   -3.1713    0.0936 H         1 PHENYL      0.0000 
     19 H6          2.0359   -2.6028   -1.5598 H         1 PHENYL      0.0000 
     20 H7          0.0434   -2.6081    0.8101 H         1 PHENYL      0.0000 
     21 H8          0.0895   -3.8599   -0.4595 H         1 PHENYL      0.0000 
     22 H9         -1.6426   -1.9945   -0.8361 H         1 PHENYL      0.0000 
     23 H10        -0.5179   -2.2688   -2.1957 H         1 PHENYL      0.0000 
     24 H11         3.1357    2.7008   -0.5443 H         1 PHENYL      0.0000 
     25 H12         3.5091    1.5777   -1.8862 H         1 PHENYL      0.0000 
     26 H13         3.4629    0.9285    1.1260 H         1 PHENYL      0.0000 
     27 H14         4.8699    0.9143    0.0257 H         1 PHENYL      0.0000 
     28 H15         4.1336   -1.3527    0.2679 H         1 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    7    8 1    
     9    8    9 1    
    10    9   10 1    
    11    1   10 1    
    12    3   11 1    
    13   11   12 1    
    14   12   13 1    
    15    7   13 1    
    16    4   14 1    
    17    5   15 1    
    18    6   16 1    
    19    7   17 1    
    20    8   18 1    
    21    8   19 1    
    22    9   20 1    
    23    9   21 1    
    24   10   22 1    
    25   10   23 1    
    26   11   24 1    
    27   11   25 1    
    28   12   26 1    
    29   12   27 1    
    30   13   28 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL      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