struct_066.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_077
#	Creating user name:	arthur
#	Creation time:		Fri Jan  1 21:39:07 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan  1 21:41:05 1999

@<TRIPOS>MOLECULE
struct_077
   32    34     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1          4.4198    3.7175    0.3437 C.3       1 PHENYL      0.0000 
      2 C2          3.7127    3.1286   -0.9086 C.3       1 PHENYL      0.0000 
      3 C3          3.7820    1.5739   -0.9333 C.3       1 PHENYL      0.0000 
      4 C4          5.2483    1.0763   -0.8004 C.3       1 PHENYL      0.0000 
      5 C5          5.8222    1.7049    0.4867 C.3       1 PHENYL      0.0000 
      6 N6          5.7888    3.1634    0.3422 N.3       1 PHENYL      0.0000 
      7 C7          6.6394    3.6183    1.2612 C.2       1 PHENYL      0.0000 
      8 O8          7.5489    2.6981    1.6111 O.3       1 PHENYL      0.0000 
      9 C9          7.3281    1.5509    0.7671 C.3       1 PHENYL      0.0000 
     10 N10         6.6017    4.7842    1.7675 N.2       1 PHENYL      0.0000 
     11 C           7.6613    0.2086    1.4273 C.ar      1 PHENYL      0.0000 
     12 C           7.9924   -0.8979    0.6375 C.ar      1 PHENYL      0.0000 
     13 C           8.3054   -2.1224    1.2349 C.ar      1 PHENYL      0.0000 
     14 C           8.2854   -2.2465    2.6269 C.ar      1 PHENYL      0.0000 
     15 C           7.9490   -1.1453    3.4191 C.ar      1 PHENYL      0.0000 
     16 C           7.6347    0.0782    2.8202 C.ar      1 PHENYL      0.0000 
     17 H1          3.8770    3.4443    1.2637 H         1 PHENYL      0.0000 
     18 H2          4.4458    4.8168    0.2637 H         1 PHENYL      0.0000 
     19 H3          4.2191    3.5149   -1.8088 H         1 PHENYL      0.0000 
     20 H4          2.6615    3.4606   -0.9371 H         1 PHENYL      0.0000 
     21 H5          3.3459    1.1944   -1.8725 H         1 PHENYL      0.0000 
     22 H6          3.1839    1.1760   -0.0967 H         1 PHENYL      0.0000 
     23 H7          5.8375    1.4050   -1.6715 H         1 PHENYL      0.0000 
     24 H8          5.2891   -0.0232   -0.7387 H         1 PHENYL      0.0000 
     25 H9          5.2531    1.3708    1.3734 H         1 PHENYL      0.0000 
     26 H10         7.9061    1.6956   -0.1609 H         1 PHENYL      0.0000 
     27 H11         7.2747    5.0643    2.4648 H         1 PHENYL      0.0000 
     28 H12         8.0064   -0.8106   -0.4443 H         1 PHENYL      0.0000 
     29 H13         8.5639   -2.9773    0.6177 H         1 PHENYL      0.0000 
     30 H14         8.5303   -3.1965    3.0918 H         1 PHENYL      0.0000 
     31 H15         7.9314   -1.2406    4.5004 H         1 PHENYL      0.0000 
     32 H16         7.3679    0.9249    3.4441 H         1 PHENYL      0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    3    2 1    
     3    4    3 1    
     4    5    4 1    
     5    5    6 1    
     6    6    1 1    
     7    6    7 1    
     8    8    7 1    
     9    9    8 1    
    10    9    5 1    
    11    7   10 2    
    12   11   12 ar   
    13   11   16 ar   
    14   16   15 ar   
    15   15   14 ar   
    16   14   13 ar   
    17   13   12 ar   
    18   11    9 1    
    19    1   17 1    
    20    1   18 1    
    21    2   19 1    
    22    2   20 1    
    23    3   21 1    
    24    3   22 1    
    25    4   23 1    
    26    4   24 1    
    27    5   25 1    
    28    9   26 1    
    29   10   27 1    
    30   12   28 1    
    31   13   29 1    
    32   14   30 1    
    33   15   31 1    
    34   16   32 1    
@<TRIPOS>SUBSTRUCTURE
     1 PHENYL     11 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