Subject: unknown file format

From: "[email-masked]" <[email-masked]>
Date: Wed, 10 Jan 1996 16:39:37 +1

Hi Netters,

Some days ago Konstantin Momot send to the list a molecule
file with unknown format. The coordinates are Carthesian
ones, but the full format itself is its own. I could input the
molecules with Mol2mol, the second one without problems, the
first after some manual  pre-editing. They are transformed now
into Sybyl mol2 format. Nice molecules!

Tamas E. Gunda

PS: I hope that the mailer program will not cut the lines

------------------------------------------------
#    Name: first molecule
#    Created by Mol2Mol 3.1
#    Creation time: Wed Jan 10 15:27:39 1996

#    from ZMAT2.Z of type SYBYL_2
#    first molecule

@<TRIPOS>MOLECULE
 first molecule
   67   74    1    0    0
SMALL
NO_CHARGES

@<TRIPOS>ATOM
    1 ****    0.0000   0.0000   0.0000   Fe     1 <1>   0.0
    2 ****   -1.9332   0.0000   0.0000   N.pl3  1 <1>   0.0
    3 ****    0.0003  -1.9420   0.0000   N.pl3  1 <1>   0.0
    4 ****    1.9374   0.0000   0.0000   N.pl3  1 <1>   0.0
    5 ****   -0.0003   1.9523   0.0000   N.pl3  1 <1>   0.0
    6 ****   -2.7347   1.0316  -0.2946   C.2    1 <1>   0.0
    7 ****   -2.7240  -1.0117   0.3863   C.2    1 <1>   0.0
    8 ****   -1.0378  -2.7190   0.3616   C.2    1 <1>   0.0
    9 ****    1.0010  -2.6733  -0.3519   C.2    1 <1>   0.0
   10 ****    2.7332  -1.0057  -0.3925   C.2    1 <1>   0.0
   11 ****    2.7427   1.0253   0.3064   C.2    1 <1>   0.0
   12 ****    1.0054   2.6866   0.3283   C.2    1 <1>   0.0
   13 ****   -1.0453   2.7320  -0.3331   C.2    1 <1>   0.0
   14 ****   -4.0203   0.7014  -0.1364   C.2    1 <1>   0.0
   15 ****   -4.0114  -0.6547   0.3548   C.2    1 <1>   0.0
   16 ****   -0.6135  -4.1073   0.2218   C.2    1 <1>   0.0
   17 ****    0.6287  -4.0777  -0.2423   C.2    1 <1>   0.0
   18 ****    4.1341  -0.5989  -0.3367   C.2    1 <1>   0.0
   19 ****    4.1411   0.6486   0.1213   C.2    1 <1>   0.0
   20 ****    0.6300   4.0913   0.2359   C.2    1 <1>   0.0
   21 ****   -0.6214   4.1207  -0.2015   C.2    1 <1>   0.0
   22 ****   -2.2818  -2.3675   0.7145   C.2    1 <1>   0.0
   23 ****    2.3536  -2.2496  -0.7166   C.2    1 <1>   0.0
   24 ****    2.3675   2.2640   0.6507   C.2    1 <1>   0.0
   25 ****   -2.2993   2.3813  -0.6474   C.2    1 <1>   0.0
   26 ****   -4.9133   1.3278  -0.2938   H      1 <1>   0.0
   27 ****   -4.8970  -1.2602   0.6073   H      1 <1>   0.0
   28 ****   -1.2034  -5.0156   0.4262   H      1 <1>   0.0
   29 ****    1.2584  -4.9549  -0.4624   H      1 <1>   0.0
   30 ****    5.0233  -1.1988  -0.5906   H      1 <1>   0.0
   31 ****    5.0365   1.2704   0.2844   H      1 <1>   0.0
   32 ****    1.2624   4.9690   0.4459   H      1 <1>   0.0
   33 ****   -1.2170   5.0293  -0.3885   H      1 <1>   0.0
   34 ****   -2.9833  -3.0931   1.1073   H      1 <1>   0.0
   35 ****    3.0592  -2.9693  -1.1128   H      1 <1>   0.0
   36 ****    3.0833   2.9826   1.0305   H      1 <1>   0.0
   37 ****   -3.0114   3.1044  -1.0253   H      1 <1>   0.0
   38 ****   -0.0912   0.0664   2.0089   N.2    1 <1>   0.0
   39 ****    0.0764  -0.2421   4.2071   N.pl3  1 <1>   0.0
   40 ****    0.4543  -0.6872   2.9963   C.2    1 <1>   0.0
   41 ****   -0.8197   0.9904   2.6759   C.2    1 <1>   0.0
   42 ****   -0.7257   0.8123   4.0083   C.2    1 <1>   0.0
   43 ****    0.4459  -0.7953   5.5388   C.3    1 <1>   0.0
   44 ****    1.3899  -1.8497   2.8128   C.3    1 <1>   0.0
   45 ****   -1.4182   1.7826   2.2026   H      1 <1>   0.0
   46 ****   -1.2158   1.4175   4.7881   H      1 <1>   0.0
   47 ****    1.5320  -0.6395   5.7296   H      1 <1>   0.0
   48 ****   -0.1212  -0.2983   6.3583   H      1 <1>   0.0
   49 ****    0.2165  -1.8843   5.5834   H      1 <1>   0.0
   50 ****    1.9301  -2.1020   3.7513   H      1 <1>   0.0
   51 **   52 ****    2.1711  -1.6038   2.0655   H      1 <1>   0.0
   53 ****    0.0904   0.0709  -2.0095   N.2    1 <1>   0.0
   54 ****   -0.0795  -0.2331  -4.2084   N.pl3  1 <1>   0.0
   55 ****   -0.4545  -0.6817  -2.9979   C.2    1 <1>   0.0
   56 ****    0.7225   0.8211  -4.0083   C.2    1 <1>   0.0
   57 ****    0.8178   0.9962  -2.6757   C.2    1 <1>   0.0
   58 ****   -1.3860  -1.8480  -2.8174   C.3    1 <1>   0.0
   59 ****   -0.4495  -0.7849  -5.5406   C.3    1 <1>   0.0
   60 ****    1.2118   1.4277  -4.7876   H      1 <1>   0.0
   61 ****    1.4177   1.7873  -2.2021   H      1 <1>   0.0
   62 ****   -1.9540  -2.0738  -3.7463   H      1 <1>   0.0
   63 ****   -0.8183  -2.7632  -2.5411   H      1 <1>   0.0
   64 ****   -2.1454  -1.6232  -2.0422   H      1 <1>   0.0
   65 ****    0.1306  -0.2995  -6.3579   H      1 <1>   0.0
   66 ****   -0.2372  -1.8775  -5.5809   H      1 <1>   0.0
   67 ****   -1.5319  -0.6127  -5.7381   H      1 <1>   0.0
@<TRIPOS>BOND
    1    1    2    1  
    2    1    3    1  
    3    1    4    1      4    1    5    1  
    5    2    6    1  
    6    2    7    1  
    7    3    8    1  
    8    3    9    2  
    9    4   10    1  
   10    4   11    1  
   11    5   12    2  
   12    5   13    1  
   13    6   14    2  
   14    6   25    1  
   15    7   15    2  
   16    7   22    1  
   17    8   16    1  
   18    8   22    2  
   19    9   17    1  
   20    9   23    1  
   21   10   18    1  
   22   10   23    2  
   23   11   19    1  
   24   11   24    2  
   25   12   20    1  
   26   12   24    1  
   27   13   21    1  
   28   13   25    2  
   29   14   15    1  
   30   14   26    1  
   31   15   27    1  
   32   16   17    2  
   33   16   28    1  
   34   17   29    1  
   35   18   19    2  
   36   18   30    1  
   37   19   31    1  
   38   20   21    2  
   39   20   32    1  
   40   21   33    1  
   41   22   34    1  
   42   23   35    1  
   43   24   36    1  
   44   25   37    1  
   45   38   40    2  
   46   38   41    1  
   47   39   40    1  
   48   39   42    1  
   49   39   43    1  
   50   40   44    1  
   51   41   42    2  
   52   41   45    1  
   53   42   46    1  
   54   43   47    1  
   55   43   48    1  
   56   43   49    1  
   57   44   50    1  
   58   44   51    1  
   59   44   52    1  
   60   53   55    2  
   61   53   57    1  
   62   54   55    1  
   63   54   56    1  
   64   54   59    1  
   65   55   58    1  
   66   56   57    2  
   67   56   60    1  
   68   57   61    1  
   69   58   62    1  
   70   58   63    1  
   71   58   64    1  
   72   59   65    1  
   73   59   66    1  
   74   59   67    1  
@<TRIPOS>SUBSTRUCTURE
   1 ****  67  TEMP  0  ****  ****  0  ROOT

---------------------------cut here ---------------
#    Name: second molecule
#    Created by Mol2Mol 3.1
#    Creation time: Wed Jan 10 15:27:39 1996

#    from ZMAT2.Z of type SYBYL_2
#    second molecule

@<TRIPOS>MOLECULE
second mol
   67   74    1    0    0
SMALL
NO_CHARGES

@<TRIPOS>ATOM
    1 ****    0.0000   0.0000   0.0000   Fe     1 <1>   0.0
    2 ****   -1.9205   0.0000   0.0000   N.pl3  1 <1>   0.0
    3 ****   -0.0113  -1.9437   0.0000   N.pl3  1 <1>   0.0
    4 ****    1.9476   0.0033  -0.0021   N.pl3  1 <1>   0.0
    5 ****    0.0075   1.9341  -0.0080   N.pl3  1 <1>   0.0
    6 ****   -2.7408   1.0108   0.4389   C.2    1 <1>   0.0
    7 ****   -2.7421  -1.0233  -0.4191   C.2    1 <1>   0.0
    8 ****   -1.0317  -2.7498  -0.4358   C.2    1 <1>   0.0
    9 ****    1.0157  -2.7526   0.3879   C.2    1 <1>   0.0
   10 ****    2.7621  -1.0371   0.3417   C.2    1 <1>   0.0
   11 ****    2.7469   1.0290  -0.4426   C.2    1 <1>   0.0
   12 ****    1.0372   2.7572  -0.3783   C.2    1 <1>   0.0
   13 ****   -1.0120   2.7397   0.4436   C.2    1 <1>   0.0
   14 ****   -4.0982   0.5927   0.3257   C.2    1 <1>   0.0
   15 ****   -4.1105  -0.6207  -0.2596   C.2    1 <1>   0.0
   16 ****   -0.6273  -4.1264  -0.3213   C.2    1 <1>   0.0
   17 ****    0.6152  -4.1269   0.2368   C.2    1 <1>   0.0
   18 ****    4.1248  -0.6545   0.1380   C.2    1 <1>   0.0
   19 ****    4.1152   0.5912  -0.3907   C.2    1 <1>   0.0
   20 ****    0.6428   4.1221  -0.1824   C.2    1 <1>   0.0
   21 ****   -0.5883   4.1083   0.3610   C.2    1 <1>   0.0
   22 ****   -2.3107  -2.3045  -0.7583   C.cat  1 <1>   0.0
   23 ****    2.3283  -2.3329   0.6474   C.cat  1 <1>   0.0
   24 ****    2.3132   2.3273  -0.7125   C.cat  1 <1>   0.0
   25 ****   -2.3054   2.2981   0.7369   C.cat  1 <1>   0.0
   26 ****   -4.9574   1.1421   0.6494   H      1 <1>   0.0
   27 ****   -4.9777  -1.1798  -0.5430   H      1 <1>   0.0
   28 ****   -1.1997  -4.9811  -0.6155   H      1 <1>   0.0
   29 ****    1.1854  -4.9897   0.5113   H      1 <1>   0.0
   30 ****    4.9906  -1.2400   0.3671   H      1 <1>   0.0
   31 ****    4.9675   1.1524  -0.7126   H      1 <1>   0.0
   32 ****    1.2228   4.9884  -0.4234   H      1 <1>   0.0
   33 ****   -1.1490   4.9644   0.6736   H      1 <1>   0.0
   34 ****   -3.0281  -2.9764  -1.2060   H      1 <1>   0.0
   35 ****    3.0264  -3.0453   1.0616   H      1 <1>   0.0
   36 ****    3.0172   3.0396  -1.1167   H      1 <1>   0.0
   37 ****   -3.0251   3.0114   1.1107   H      1 <1>   0.0
   38 ****    0.1308  -0.1027  -1.9967   N.2    1 <1>   0.0
   39 ****    0.0236   0.1439  -4.1608   N.pl3  1 <1>   0.0
   40 ****   -0.4404   0.5488  -2.9754   C.2    1 <1>   0.0
   41 ****    0.9802  -0.8468  -3.9256   C.2    1   42 ****    1.0452  -0.9957  -2.6121   C.2    1 <1>   0.0
   43 ****   -1.4671   1.5989  -2.8588   C.3    1 <1>   0.0
   44 ****   -0.3038   0.6032  -5.4840   C.3    1 <1>   0.0
   45 ****    1.5478  -1.3787  -4.6603   H      1 <1>   0.0
   46 ****    1.6862  -1.6737  -2.0884   H      1 <1>   0.0
   47 ****   -1.7528   1.9651  -3.8449   H      1 <1>   0.0
   48 ****   -2.3436   1.1976  -2.3501   H      1 <1>   0.0
   49 ****   -1.0540   2.4283  -2.2849   H      1 <1>   0.0
   50 ****    0.2773   0.0365  -6.2115   H      1 <1>   0.0
   51 ****   -1.3667   0.4457  -5.6672   H      1 <1>   0.0
   52 ****   -0.0688   1.6633  -5.5788   H      1 <1>   0.0
   53 ****    0.0725   0.1018   2.0003   N.2    1 <1>   0.0
   54 ****   -0.1397  -0.0402   4.1768   N.pl3  1 <1>   0.0
   55 ****   -0.5616  -0.4765   2.9796   C.2    1 <1>   0.0
   56 ****    0.9987   1.0546   2.6406   C.2    1 <1>   0.0
   57 ****    0.8501   0.9217   3.9346   C.2    1 <1>   0.0
   58 ****   -0.5638  -0.4024   5.5002   C.3    1 <1>   0.0
   59 ****   -1.5960  -1.4832   2.8503   C.3    1 <1>   0.0
   60 ****    1.6790   1.7153   2.1449   H      1 <1>   0.0
   61 ****    1.3908   1.4662   4.6803   H      1 <1>   0.0
   62 ****    0.0123   0.1668   6.2298   H      1 <1>   0.0
   63 ****   -1.6274  -0.1922   5.6121   H      1 <1>   0.0
   64 ****   -0.3961  -1.4653   5.6742   H      1 <1>   0.0
   65 ****   -1.9357  -1.7883   3.8401   H      1 <1>   0.0
   66 ****   -2.4314  -1.0802   2.2778   H      1 <1>   0.0
   67 ****   -1.1865  -2.3552   2.3404   H      1 <1>   0.0
@<TRIPOS>BOND
    1    1    2    1  
    2    1    3    1  
    3    1    4    1  
    4    1    5    1  
    5    2    6    1  
    6    2    7    1  
    7    3    8    1  
    8    3    9    1  
    9    4   10    1  
   10    4   11    1  
   11    5   12    1  
   12    5   13    1  
   13    6   14    2  
   14    6   25    1  
   15    7   15    2  
   16    7   22    1  
   17    8   16    1  
   18    8   22    2  
   19    9   17    1  
   20    9   23    2  
   21   10   18    2  
   22   10   23    1  
   23   11   19    2  
   24   11   24    1  
   25   12   20    1  
   26   12   24    2  
   27   13   21    1  
   28   13   25    2  
   29   14   15    1  
   30   14   26    1  
   31   15   27    1  
   32   16   17    2  
   33   16   28    1  
   34   17   29    1  
   35   18   19    1  
   36   18   30    1  
   37   19   31    1  
   38   20   21    2  
   39   20   32    1  
   40   21   33    1  
   41   22   34    1  
   42   23   35    1  
   43   24   36    1  
   44   25   37    1  
   45   38   40    2  
   46   38   42    1  
   47   39   40    1  
   48   39   41    1  
   49   39   44    1  
   50   40   43    1  
   51   41   42    2  
   52   41   45    1  
   53   42   46    1  
   54   43   47    1  
   55   43   48    1  
   56   43   49    1  
   57   44   50    1  
   58   44   51    1  
   59   44   52    1  
   60   53   55    2  
   61   53   56    1  
   62   54   55    1  
   63   54   57    1  
   64   54   58    1  
   65   55   59    1  
   66   56   57    2  
   67   56   60    1  
   68   57   61    1  
   69   58   62    1  
   70   58   63    1  
   71   58   64    1  
   72   59   65    1  
   73   59   66    1  
   74   59   67    1  
@<TRIPOS>SUBSTRUCTURE
   1 ****  67  TEMP  0  ****  ****  0  ROOT

-------------------------------------------------

************************************************************************
   Tamas E. Gunda, Ph.D.               phone: (+36-52) 316666 ext 2479
   Research Group of Antibiotics       fax  : (+36-52) 310936
   L. Kossuth University               e-mail: [email-masked]
   POBox 36                                   
   H-4010 Debrecen
   Hungary
************************************************************************