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📄 1poe.mol2

📁 药物开发中的基于结构的从头设计代码
💻 MOL2
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#	Name:			PHOSPHOLIPASE A2 (E.C.3.1.1.4) COMPLEX WITH THE
#	Creating user name:	arthur
#	Creation time:		Tue Aug  5 16:34:41 1997

#	Modifying user name:	arthur
#	Modification time:	Tue Aug  5 16:36:45 1997

@<TRIPOS>MOLECULE
PHOSPHOLIPASE A2 (E.C.3.1.1.4) COMPLEX WITH THE
   75    74     1     0     1
SMALL
NO_CHARGES


@<TRIPOS>DICT
PROTEIN PROTEIN
@<TRIPOS>ATOM
      1 H1         26.0023    7.0174   67.1049 H         1 GEL930      0.0000 
      2 H2         25.3965    8.4415   68.0168 H         1 GEL930      0.0000 
      3 H3         24.1092    7.0717   69.4533 H         1 GEL930      0.0000 
      4 H4         26.7871    5.5634   69.1404 H         1 GEL930      0.0000 
      5 H5         25.8058    5.7464   70.6338 H         1 GEL930      0.0000 
      6 H6         22.7733    8.7720   67.8284 H         1 GEL930      0.0000 
      7 H7         24.0321    9.5961   66.8471 H         1 GEL930      0.0000 
      8 H8         21.9191    7.8865   65.5497 H         1 GEL930      0.0000 
      9 H9         22.9138    9.2076   64.8482 H         1 GEL930      0.0000 
     10 H10        21.6568   10.8564   65.9139 H         1 GEL930      0.0000 
     11 H11        20.8292    9.6544   66.9612 H         1 GEL930      0.0000 
     12 H12        19.1854   10.3288   65.5585 H         1 GEL930      0.0000 
     13 H13        19.7740    8.8233   64.7751 H         1 GEL930      0.0000 
     14 H14        21.0867   11.3203   63.9221 H         1 GEL930      0.0000 
     15 H15        19.3398   11.1817   63.5275 H         1 GEL930      0.0000 
     16 H16        19.6866    9.6307   61.9170 H         1 GEL930      0.0000 
     17 H17        21.0046    8.8159   62.8256 H         1 GEL930      0.0000 
     18 H18        22.6422   10.0718   61.8633 H         1 GEL930      0.0000 
     19 H19        21.6230   11.5494   61.7963 H         1 GEL930      0.0000 
     20 H20        22.2653   10.7976   59.5235 H         1 GEL930      0.0000 
     21 H21        20.4887   10.6746   59.7579 H         1 GEL930      0.0000 
     22 H22        21.5079    9.1970   59.8249 H         1 GEL930      0.0000 
     23 H23        21.9660    3.2752   67.4966 H         1 GEL930      0.0000 
     24 H24        20.8171    4.0731   68.6236 H         1 GEL930      0.0000 
     25 H25        22.3178    5.4871   66.4063 H         1 GEL930      0.0000 
     26 H26        21.0101    6.1462   67.4465 H         1 GEL930      0.0000 
     27 H27        19.3993    4.6597   66.5230 H         1 GEL930      0.0000 
     28 H28        20.6669    3.6963   65.6912 H         1 GEL930      0.0000 
     29 H29        19.8074    6.5066   65.0141 H         1 GEL930      0.0000 
     30 H30        19.3260    5.0002   64.1622 H         1 GEL930      0.0000 
     31 H31        21.8634    4.6637   63.8201 H         1 GEL930      0.0000 
     32 H32        21.9822    6.4092   64.2272 H         1 GEL930      0.0000 
     33 H33        20.8474    7.0696   62.3206 H         1 GEL930      0.0000 
     34 H34        20.0557    5.4711   62.1090 H         1 GEL930      0.0000 
     35 H35        21.7821    5.8510   60.4051 H         1 GEL930      0.0000 
     36 H36        22.2201    4.4821   61.4825 H         1 GEL930      0.0000 
     37 H37        23.0118    6.0806   61.6941 H         1 GEL930      0.0000 
     38 H38        29.1802    7.3403   71.2736 H         1 GEL930      0.0000 
     39 H39        28.9899    8.9562   72.0346 H         1 GEL930      0.0000 
     40 H40        30.6385    7.4073   73.2199 H         1 GEL930      0.0000 
     41 H41        29.2420    6.3535   73.6271 H         1 GEL930      0.0000 
     42 H42        29.6865    7.9602   75.3475 H         1 GEL930      0.0000 
     43 H43        28.2142    8.2465   74.6694 H         1 GEL930      0.0000 
     44 H44        29.4939    9.2121   74.2962 H         1 GEL930      0.0000 
     45 C1         25.1450    7.4340   67.6540 C.3       1 GEL930     17.2000 
     46 C2         24.8560    6.5580   68.8300 C.3       1 GEL930     16.4100 
     47 C3         26.0980    6.2240   69.6870 C.3       1 GEL930     16.2600 
     48 C11        23.3250    8.7540   66.8770 C.3       1 GEL930     18.8200 
     49 C12        22.3530    8.8800   65.7360 C.3       1 GEL930     19.5900 
     50 C13        21.2190    9.8480   65.9510 C.3       1 GEL930     20.5900 
     51 C14        20.0290    9.8630   65.0280 C.3       1 GEL930     21.2000 
     52 C15        20.2580   10.6180   63.7490 C.3       1 GEL930     22.0300 
     53 C16        20.6060    9.7880   62.5000 C.3       1 GEL930     22.4100 
     54 C17        21.6530   10.4690   61.5920 C.3       1 GEL930     22.8000 
     55 C18        21.4650   10.2700   60.0630 C.3       1 GEL930     22.6900 
     56 C22        21.7210    4.2150   68.0130 C.3       1 GEL930     14.9500 
     57 C23        21.4000    5.2400   66.9600 C.3       1 GEL930     15.0900 
     58 C24        20.3580    4.7100   65.9860 C.3       1 GEL930     15.1600 
     59 C25        20.1290    5.4940   64.7290 C.3       1 GEL930     15.4100 
     60 C26        21.3270    5.6240   63.8220 C.3       1 GEL930     15.3200 
     61 C27        20.9890    5.9810   62.3900 C.3       1 GEL930     15.3400 
     62 C28        22.0740    5.5710   61.4280 C.3       1 GEL930     15.2600 
     63 C31        28.8210    7.8770   72.1640 C.3       1 GEL930     16.4900 
     64 C32        29.5530    7.3830   73.3960 C.3       1 GEL930     16.6200 
     65 N3         29.2100    8.2700   74.5150 N.4       1 GEL930     16.8700 
     66 O1         24.0460    7.5300   66.7740 O.3       1 GEL930     18.1900 
     67 O2         24.3650    5.2800   68.4480 O.3       1 GEL930     15.7200 
     68 O3         26.6970    7.5100   69.9230 O.3       1 GEL930     16.2700 
     69 O21        23.6200    3.3610   69.7570 O.co2     1 GEL930     14.6200 
     70 O22        22.7490    5.4790   70.2920 O.co2     1 GEL930     14.9200 
     71 O31        26.7510    9.7030   71.1190 O.co2     1 GEL930     15.9700 
     72 O32        25.0090    7.9640   71.7990 O.co2     1 GEL930     16.0800 
     73 O33        27.4270    7.6210   72.3590 O.3       1 GEL930     16.4700 
     74 P2         23.1180    4.5980   69.1660 P.3       1 GEL930     14.8300 
     75 P3         26.3740    8.2930   71.3040 P.3       1 GEL930     16.3400 
@<TRIPOS>BOND
     1   45   46 1    
     2   45   66 1    
     3   46   47 1    
     4   46   67 1    
     5   47   68 1    
     6   48   49 1    
     7   66   48 1    
     8   49   50 1    
     9   50   51 1    
    10   51   52 1    
    11   52   53 1    
    12   53   54 1    
    13   54   55 1    
    14   56   57 1    
    15   74   56 1    
    16   57   58 1    
    17   58   59 1    
    18   59   60 1    
    19   60   61 1    
    20   61   62 1    
    21   63   64 1    
    22   73   63 1    
    23   64   65 1    
    24   67   74 1    
    25   68   75 1    
    26   74   69 1    
    27   74   70 1    
    28   75   71 1    
    29   75   72 1    
    30   75   73 1    
    31   45    1 1    
    32   45    2 1    
    33   46    3 1    
    34   47    4 1    
    35   47    5 1    
    36   48    6 1    
    37   48    7 1    
    38   49    8 1    
    39   49    9 1    
    40   50   10 1    
    41   50   11 1    
    42   51   12 1    
    43   51   13 1    
    44   52   14 1    
    45   52   15 1    
    46   53   16 1    
    47   53   17 1    
    48   54   18 1    
    49   54   19 1    
    50   55   20 1    
    51   55   21 1    
    52   55   22 1    
    53   56   23 1    
    54   56   24 1    
    55   57   25 1    
    56   57   26 1    
    57   58   27 1    
    58   58   28 1    
    59   59   29 1    
    60   59   30 1    
    61   60   31 1    
    62   60   32 1    
    63   61   33 1    
    64   61   34 1    
    65   62   35 1    
    66   62   36 1    
    67   62   37 1    
    68   63   38 1    
    69   63   39 1    
    70   64   40 1    
    71   64   41 1    
    72   65   42 1    
    73   65   43 1    
    74   65   44 1    
@<TRIPOS>SUBSTRUCTURE
     1 GEL930     45 GROUP             0 A     ****    0 ROOT 
@<TRIPOS>SET
UNK_ATOMS       STATIC     ATOMS    AMSOM    **** Atom types guessed for these atoms
31 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 \
 64 65 66 67 68 69 70 71 72 73 74 75

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