struct_001.mol2

药物开发中的基于结构的从头设计代码

#	Name:			struct_001
#	Creating user name:	arthur
#	Creation time:		Fri Jan 15 10:56:36 1999

#	Modifying user name:	arthur
#	Modification time:	Fri Jan 15 10:59:26 1999

@<TRIPOS>MOLECULE
struct_001
   42    45     1     1     0
SMALL
USER_CHARGES


@<TRIPOS>ATOM
      1 C1         -8.6439    1.2031   -0.5053 C.3       1 GONATRIENE    0.0000 
      2 C2         -9.9821    0.4711   -0.7566 C.3       1 GONATRIENE    0.0000 
      3 C3         -9.6630   -0.8706   -1.3461 C.2       1 GONATRIENE    0.0000 
      4 C4         -8.5539   -1.6434   -0.7726 C.2       1 GONATRIENE    0.0000 
      5 C5         -7.6651   -1.0892    0.0643 C.2       1 GONATRIENE    0.0000 
      6 C6         -6.6114   -1.9393    0.7385 C.3       1 GONATRIENE    0.0000 
      7 C7         -5.2065   -1.3085    0.6258 C.3       1 GONATRIENE    0.0000 
      8 C8         -5.2359    0.1335    1.1912 C.3       1 GONATRIENE    0.0000 
      9 C9         -6.2367    1.0041    0.3716 C.3       1 GONATRIENE    0.0000 
     10 C10        -7.6776    0.3914    0.4141 C.3       1 GONATRIENE    0.0000 
     11 C11        -6.2028    2.4855    0.8674 C.3       1 GONATRIENE    0.0000 
     12 C12        -4.7702    3.0871    0.8594 C.3       1 GONATRIENE    0.0000 
     13 C13        -3.8493    2.1899    1.7158 C.3       1 GONATRIENE    0.0000 
     14 C14        -3.8193    0.7665    1.1306 C.3       1 GONATRIENE    0.0000 
     15 C15        -2.7106    0.1058    1.9848 C.3       1 GONATRIENE    0.0000 
     16 C16        -1.6665    1.2427    2.2004 C.3       1 GONATRIENE    0.0000 
     17 C17        -2.3499    2.5595    1.7310 C.3       1 GONATRIENE    0.0000 
     18 O18       -10.3181   -1.3206   -2.2728 O.2       1 GONATRIENE    0.0000 
     19 H1         -8.8880    2.1800   -0.0585 H         1 GONATRIENE    0.0000 
     20 H2         -8.1668    1.3752   -1.4843 H         1 GONATRIENE    0.0000 
     21 H3        -10.6083    1.0584   -1.4488 H         1 GONATRIENE    0.0000 
     22 H4        -10.5344    0.3286    0.1857 H         1 GONATRIENE    0.0000 
     23 H5         -8.4990   -2.6989   -1.0397 H         1 GONATRIENE    0.0000 
     24 H6         -6.8875   -2.0226    1.8019 H         1 GONATRIENE    0.0000 
     25 H7         -6.5716   -2.9608    0.3260 H         1 GONATRIENE    0.0000 
     26 H8         -4.4928   -1.9278    1.1931 H         1 GONATRIENE    0.0000 
     27 H9         -4.8915   -1.2983   -0.4304 H         1 GONATRIENE    0.0000 
     28 H10        -5.5677    0.1017    2.2425 H         1 GONATRIENE    0.0000 
     29 H11        -5.8962    0.9973   -0.6775 H         1 GONATRIENE    0.0000 
     30 H12        -8.0557    0.4489    1.4480 H         1 GONATRIENE    0.0000 
     31 H13        -6.6131    2.5334    1.8890 H         1 GONATRIENE    0.0000 
     32 H14        -6.8126    3.1353    0.2214 H         1 GONATRIENE    0.0000 
     33 H15        -4.7775    4.1085    1.2748 H         1 GONATRIENE    0.0000 
     34 H16        -4.3950    3.1389   -0.1758 H         1 GONATRIENE    0.0000 
     35 H17        -4.2195    2.1688    2.7565 H         1 GONATRIENE    0.0000 
     36 H18        -3.4775    0.8000    0.0809 H         1 GONATRIENE    0.0000 
     37 H19        -3.1393   -0.2038    2.9526 H         1 GONATRIENE    0.0000 
     38 H20        -2.2730   -0.7802    1.4965 H         1 GONATRIENE    0.0000 
     39 H21        -1.3917    1.3067    3.2668 H         1 GONATRIENE    0.0000 
     40 H22        -0.7460    1.0614    1.6204 H         1 GONATRIENE    0.0000 
     41 H23        -2.1338    3.4203    2.3847 H         1 GONATRIENE    0.0000 
     42 H24        -2.0272    2.8085    0.7061 H         1 GONATRIENE    0.0000 
@<TRIPOS>BOND
     1    1    2 1    
     2    1   10 1    
     3    3   18 2    
     4   10    5 1    
     5   10    9 1    
     6    9    8 1    
     7    9   11 1    
     8    1   19 1    
     9   11   12 1    
    10    1   20 1    
    11    2   21 1    
    12   12   13 1    
    13    2   22 1    
    14    4   23 1    
    15   13   14 1    
    16   13   17 1    
    17    6   24 1    
    18   17   16 1    
    19    6   25 1    
    20    7   26 1    
    21   16   15 1    
    22    7   27 1    
    23    8   28 1    
    24   15   14 1    
    25    9   29 1    
    26   10   30 1    
    27   14    8 1    
    28   11   31 1    
    29    8    7 1    
    30   11   32 1    
    31    7    6 1    
    32   12   33 1    
    33   12   34 1    
    34    6    5 1    
    35   13   35 1    
    36   14   36 1    
    37    5    4 2    
    38    4    3 1    
    39   15   37 1    
    40    3    2 1    
    41   15   38 1    
    42   16   39 1    
    43   16   40 1    
    44   17   41 1    
    45   17   42 1    
@<TRIPOS>SUBSTRUCTURE
     1 GONATRIENE     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