1b6l_ligand.mol2 8.27 KB
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### 
### Created by X-TOOL on Mon Sep 10 21:12:47 2018
### 

@<TRIPOS>MOLECULE
1b6l_ligand
   83    85     1     0     0
SMALL
GAST_HUCK


@<TRIPOS>ATOM
      1 C1          6.1160    2.8190    8.8070 C.3       1 PI4        -0.0084
      2 C2          4.2430    3.2310   10.4450 C.2       1 PI4         0.1784
      3 O3          4.1710    4.1370   11.2750 O.2       1 PI4        -0.3969
      4 C4          4.7890    3.4970    9.0560 C.3       1 PI4         0.0398
      5 N5          3.8770    1.9790   10.7050 N.am      1 PI4        -0.2635
      6 C6          3.3110    1.5880   12.0060 C.3       1 PI4         0.1474
      7 C7          3.9670    0.3640   12.6350 C.2       1 PI4         0.2045
      8 O8          3.9310   -0.7320   12.0750 O.2       1 PI4        -0.3943
      9 C9          1.8140    1.3240   11.8550 C.3       1 PI4         0.0773
     10 C10         1.0770    2.5020   11.2770 C.2       1 PI4         0.1780
     11 O11         0.5120    3.3110   12.0060 O.2       1 PI4        -0.3970
     12 N12         1.0980    2.6210    9.9530 N.am      1 PI4        -0.3007
     13 N13         4.5560    0.5590   13.8100 N.am      1 PI4        -0.2774
     14 C14         5.2190   -0.5330   14.5340 C.3       1 PI4         0.0809
     15 C15         6.7350   -0.3200   14.5350 C.3       1 PI4         0.0015
     16 C16         7.2100    0.4410   13.3290 C.ar      1 PI4        -0.0515
     17 C17         7.3330    1.8230   13.3770 C.ar      1 PI4        -0.0687
     18 C18         7.6760    2.5460   12.2630 C.ar      1 PI4        -0.0396
     19 C19         7.4640   -0.2060   12.1200 C.ar      1 PI4        -0.0687
     20 C20         7.8110    0.5160   10.9900 C.ar      1 PI4        -0.0396
     21 C21         7.9150    1.8950   11.0740 C.ar      1 PI4         0.0840
     22 O22         8.2220    2.6510    9.9710 O.3       1 PI4        -0.3223
     23 C23         7.2420    3.5620    9.5120 C.3       1 PI4         0.0710
     24 C24         4.6850   -0.6120   15.9760 C.3       1 PI4         0.1192
     25 O25         5.0950    0.5410   16.7170 O.3       1 PI4        -0.3841
     26 C26         5.1720   -1.8710   16.6730 C.3       1 PI4        -0.0008
     27 N27         4.4230   -3.0340   16.1410 N.4       1 PI4         0.2560
     28 C28         5.1850   -4.2660   16.4870 C.3       1 PI4         0.0685
     29 C29         4.4110   -5.5030   16.0160 C.3       1 PI4         0.0082
     30 C30         2.9920   -5.5790   16.5630 C.3       1 PI4        -0.0410
     31 C31         2.2510   -4.2800   16.2880 C.3       1 PI4        -0.0121
     32 C32         3.0580   -3.0800   16.7610 C.3       1 PI4        -0.0297
     33 C33         6.5680   -4.2310   15.8390 C.2       1 PI4         0.2251
     34 O34         6.7200   -3.7110   14.7320 O.2       1 PI4        -0.3909
     35 C35         8.9620   -4.8510   16.0860 C.3       1 PI4         0.0448
     36 C36         9.4410   -3.4850   15.6080 C.3       1 PI4        -0.0396
     37 C37         9.8500   -5.3020   17.2420 C.3       1 PI4        -0.0396
     38 C38         9.0930   -5.8660   14.9560 C.3       1 PI4        -0.0396
     39 N39         7.5630   -4.7800   16.5410 N.am      1 PI4        -0.2771
     40 H1          6.0710    1.7876    9.1867 H         1 PI4         0.0315
     41 H2          6.3158    2.8032    7.7254 H         1 PI4         0.0315
     42 H3          4.0624    3.1289    8.3167 H         1 PI4         0.0503
     43 H4          4.9204    4.5821    8.9323 H         1 PI4         0.0503
     44 H5          3.9897    1.2831    9.9958 H         1 PI4         0.1884
     45 H6          3.4509    2.4333   12.6958 H         1 PI4         0.0826
     46 H7          1.3940    1.0967   12.8459 H         1 PI4         0.0551
     47 H8          1.6735    0.4591   11.1900 H         1 PI4         0.0551
     48 H9          0.6256    3.3841    9.5120 H         1 PI4         0.1814
     49 H10         1.5862    1.9474    9.3981 H         1 PI4         0.1814
     50 H11         4.5475    1.4745   14.2123 H         1 PI4         0.1857
     51 H12         4.9970   -1.4818   14.0236 H         1 PI4         0.0604
     52 H13         7.2293   -1.3026   14.5493 H         1 PI4         0.0428
     53 H14         7.0116    0.2428   15.4387 H         1 PI4         0.0428
     54 H15         7.1546    2.3405   14.3126 H         1 PI4         0.0530
     55 H16         7.7585    3.6254   12.3187 H         1 PI4         0.0525
     56 H17         7.3890   -1.2860   12.0639 H         1 PI4         0.0530
     57 H18         7.9990    0.0081   10.0510 H         1 PI4         0.0525
     58 H19         6.8306    4.1143   10.3697 H         1 PI4         0.0612
     59 H20         7.7057    4.2693    8.8087 H         1 PI4         0.0612
     60 H21         3.5859   -0.6357   15.9394 H         1 PI4         0.0672
     61 H22         4.7253    0.5021   17.5912 H         1 PI4         0.2101
     62 H23         4.9989   -1.7842   17.7558 H         1 PI4         0.0841
     63 H24         6.2471   -2.0059   16.4832 H         1 PI4         0.0841
     64 H25         4.3348   -2.9568   15.1398 H         1 PI4         0.2056
     65 H26         5.3060   -4.3155   17.5792 H         1 PI4         0.1099
     66 H27         4.9577   -6.4002   16.3417 H         1 PI4         0.0346
     67 H28         4.3596   -5.4836   14.9174 H         1 PI4         0.0346
     68 H29         3.0302   -5.7523   17.6486 H         1 PI4         0.0270
     69 H30         2.4598   -6.4103   16.0775 H         1 PI4         0.0270
     70 H31         1.2873   -4.2966   16.8181 H         1 PI4         0.0317
     71 H32         2.0730   -4.1897   15.2063 H         1 PI4         0.0317
     72 H33         2.5162   -2.1610   16.4929 H         1 PI4         0.0815
     73 H34         3.1673   -3.1355   17.8541 H         1 PI4         0.0815
     74 H35        10.4861   -3.5595   15.2731 H         1 PI4         0.0254
     75 H36         9.3715   -2.7622   16.4343 H         1 PI4         0.0254
     76 H37         8.8112   -3.1476   14.7717 H         1 PI4         0.0254
     77 H38        10.8950   -5.3551   16.9025 H         1 PI4         0.0254
     78 H39         9.5259   -6.2947   17.5877 H         1 PI4         0.0254
     79 H40         9.7694   -4.5813   18.0691 H         1 PI4         0.0254
     80 H41        10.1406   -5.9114   14.6236 H         1 PI4         0.0254
     81 H42         8.4540   -5.5617   14.1139 H         1 PI4         0.0254
     82 H43         8.7790   -6.8572   15.3151 H         1 PI4         0.0254
     83 H44         7.3433   -5.1690   17.4357 H         1 PI4         0.1859
@<TRIPOS>BOND
     1    1   23 1  
     2    1    4 1  
     3    4    2 1  
     4    2    5 am 
     5    2    3 2  
     6    5    6 1  
     7    6    9 1  
     8    6    7 1  
     9    7   13 am 
    10    7    8 2  
    11   13   14 1  
    12   14   24 1  
    13   14   15 1  
    14   15   16 1  
    15   16   19 ar 
    16   16   17 ar 
    17   17   18 ar 
    18   18   21 ar 
    19   21   22 1  
    20   21   20 ar 
    21   19   20 ar 
    22   23   22 1  
    23   24   26 1  
    24   24   25 1  
    25   26   27 1  
    26   27   32 1  
    27   27   28 1  
    28   28   33 1  
    29   28   29 1  
    30   29   30 1  
    31   30   31 1  
    32   32   31 1  
    33   33   39 am 
    34   33   34 2  
    35   39   35 1  
    36   35   38 1  
    37   35   37 1  
    38   35   36 1  
    39    9   10 1  
    40   10   12 am 
    41   10   11 2  
    42    1   40 1  
    43    1   41 1  
    44    4   42 1  
    45    4   43 1  
    46    5   44 1  
    47    6   45 1  
    48    9   46 1  
    49    9   47 1  
    50   12   48 1  
    51   12   49 1  
    52   13   50 1  
    53   14   51 1  
    54   15   52 1  
    55   15   53 1  
    56   17   54 1  
    57   18   55 1  
    58   19   56 1  
    59   20   57 1  
    60   23   58 1  
    61   23   59 1  
    62   24   60 1  
    63   25   61 1  
    64   26   62 1  
    65   26   63 1  
    66   27   64 1  
    67   28   65 1  
    68   29   66 1  
    69   29   67 1  
    70   30   68 1  
    71   30   69 1  
    72   31   70 1  
    73   31   71 1  
    74   32   72 1  
    75   32   73 1  
    76   36   74 1  
    77   36   75 1  
    78   36   76 1  
    79   37   77 1  
    80   37   78 1  
    81   37   79 1  
    82   38   80 1  
    83   38   81 1  
    84   38   82 1  
    85   39   83 1  
@<TRIPOS>SUBSTRUCTURE
     1 PI4         1