Subject: Re: CCL:Hello guys...

From: "Tamas Gunda" <[email-masked]>
Date: Wed, 28 Jul 1999 20:20:12 +1

Socrates de Oliveira Dantas wrote:

> I have the following problem i need to read a the atached 
> file and translate it to a zmt or pdb file. i have tried 
> Spartan, Babel, Hyperchem and no result at all. So do you 
> guys know what kind of software or visualizer could i use
> to translate this file: (just after ####).

Dear Sokrates,

I could transform your compound with mol2mol in two
steps + some manual editing into pdb and hin formats.
The two files are attached.

What was the creator program of the file?

best regards

Tamas

************************************************************************
   Dr Tamas E. Gunda                   phone: (+36-52) 316666-2479
   Research Group of Antibiotics       fax  : (+36-52) 512914
   L. Kossuth University               e-mail: [email-masked]
   POBox 36                     http://dragon.klte.hu/~gundat               
   H-4010 Debrecen
   Hungary
************************************************************************
;<noname>
;from: GDFG.CAR   Wed 28 Jul 1999 18:41:28 by Mol2Mol 3.40
forcefield mm+
sys 0
mol 1
atom  1 - S S2 -   0.000000   0.371263   3.438745   1.868961 2  7 s 19 s
atom  2 - S S2 -   0.000000  -1.088674  -2.128360  -2.390549 2  26 s 27 s
atom  3 - O O1 -   0.000000   1.741642  -1.722433   3.605196 1  5 a
atom  4 - O O1 -   0.000000   2.974483  -3.253259   2.703207 1  5 a
atom  5 - N NO -   0.000000   2.029795  -2.473436   2.674989 3  3 a 4 a 23 s
atom  6 - N N2 -   0.000000  -5.432699   1.627288  -0.760997 3  30 s 33 s 34 s
atom  7 - C CA -   0.000000   1.598437   2.352248   1.227876 3  1 s 8 a 16 a
atom  8 - C CA -   0.000000   2.844846   2.382300   1.896473 3  7 a 9 a 35 s
atom  9 - C CA -   0.000000   3.824361   1.498942   1.577305 3  8 a 10 a 36 s
atom  10 - C CA -   0.000000   3.664238   0.603404   0.485338 3  9 a 11 a 15 a
atom  11 - C CA -   0.000000   4.684101  -0.307010   0.115053 3  10 a 12 a 37 s
atom  12 - C CA -   0.000000   4.548773  -1.095233  -0.997826 3  11 a 13 a 38 s
atom  13 - C CA -   0.000000   3.390188  -0.988853  -1.792607 3  12 a 14 a 39 s
atom  14 - C CA -   0.000000   2.364080  -0.161297  -1.429687 3  13 a 15 a 40 s
atom  15 - C CA -   0.000000   2.452655   0.636921  -0.255479 3  10 a 14 a 16 a
atom  16 - C CA -   0.000000   1.360085   1.438647   0.206110 3  7 a 15 a 17 s
atom  17 - C C3 -   0.000000  -0.016387   1.348874  -0.347503 3  16 s 18 s 20 d
atom  18 - C C4 -   0.000000  -0.570258   2.707491  -0.683937 4  17 s 19 s 41 s 42 s
atom  19 - C C4 -   0.000000  -0.921392   3.479357   0.588479 4  1 s 18 s 43 s 44 s
atom  20 - C C3 -   0.000000  -0.705137   0.188759  -0.455059 3  17 d 21 s 32 s
atom  21 - C CA -   0.000000  -0.129787  -1.110304  -0.029042 3  20 s 22 a 26 a
atom  22 - C CA -   0.000000   0.547413  -1.246414   1.179077 3  21 a 23 a 45 s
atom  23 - C CA -   0.000000   1.219701  -2.415076   1.455033 3  5 s 22 a 24 a
atom  24 - C CA -   0.000000   1.187402  -3.520353   0.610928 3  23 a 25 a 46 s
atom  25 - C CA -   0.000000   0.437469  -3.426632  -0.542033 3  24 a 26 a 47 s
atom  26 - C CA -   0.000000  -0.215924  -2.235486  -0.865554 3  2 s 21 a 25 a
atom  27 - C CA -   0.000000  -2.339098  -0.964566  -1.942773 3  2 s 28 a 32 a
atom  28 - C CA -   0.000000  -3.605652  -1.091408  -2.483309 3  27 a 29 a 48 s
atom  29 - C CA -   0.000000  -4.627635  -0.227793  -2.138292 3  28 a 30 a 49 s
atom  30 - C CA -   0.000000  -4.409166   0.792534  -1.191425 3  6 s 29 a 31 a
atom  31 - C CA -   0.000000  -3.119348   0.905640  -0.653479 3  30 a 32 a 50 s
atom  32 - C CA -   0.000000  -2.074223   0.072875  -1.029781 3  20 s 27 a 31 a
atom  33 - C C4 -   0.000000  -5.065698   2.965887  -0.323657 4  6 s 51 s 52 s 53 s
atom  34 - C C4 -   0.000000  -6.722735   1.533010  -1.422885 4  6 s 54 s 55 s 56 s
atom  35 - H H -   0.000000   2.977306   3.058192   2.728353 1  8 s
atom  36 - H H -   0.000000   4.771465   1.532418   2.095257 1  9 s
atom  37 - H H -   0.000000   5.570292  -0.384885   0.727424 1  11 s
atom  38 - H H -   0.000000   5.333777  -1.785467  -1.269385 1  12 s
atom  39 - H H -   0.000000   3.309297  -1.589236  -2.686698 1  13 s
atom  40 - H H -   0.000000   1.482397  -0.090567  -2.049390 1  14 s
atom  41 - H H -   0.000000  -1.471497   2.593462  -1.286320 1  18 s
atom  42 - H H -   0.000000   0.172753   3.273923  -1.245354 1  18 s
atom  43 - H H -   0.000000  -1.108613   4.511939   0.293822 1  19 s
atom  44 - H H -   0.000000  -1.838352   3.042397   0.983890 1  19 s
atom  45 - H H -   0.000000   0.625793  -0.406260   1.853168 1  22 s
atom  46 - H H -   0.000000   1.689899  -4.444752   0.854616 1  24 s
atom  47 - H H -   0.000000   0.387210  -4.263361  -1.223032 1  25 s
atom  48 - H H -   0.000000  -3.779857  -1.871322  -3.209799 1  28 s
atom  49 - H H -   0.000000  -5.607787  -0.349095  -2.575313 1  29 s
atom  50 - H H -   0.000000  -2.956379   1.676735   0.084934 1  31 s
atom  51 - H H -   0.000000  -4.375864   2.896952   0.517459 1  33 s
atom  52 - H H -   0.000000  -5.961143   3.505827  -0.015855 1  33 s
atom  53 - H H -   0.000000  -4.585202   3.497497  -1.145006 1  33 s
atom  54 - H H -   0.000000  -6.604587   1.758132  -2.482820 1  34 s
atom  55 - H H -   0.000000  -7.414060   2.246679  -0.974727 1  34 s
atom  56 - H H -   0.000000  -7.117313   0.523491  -1.307643 1  34 s
endmol 1
HEADER    from Socrates de Oliveira Dantas    
COMPND    9-(1,2,3,4-Tetrahydro-1-thiaphenanthren-4-ylidene)-2-
COMPND    dimethylamino-cis-7-nitro-10-thia-anthracene
SOURCE    Wed 28 Jul 1999 13:15:08
SOURCE    from MOLF.CAR (X-ray) by Mol2Mol 3.40
HETATM    1  S   UNK     1       0.371   3.439   1.869  1.00  0.00            S
HETATM    2  S   UNK     1      -1.089  -2.128  -2.391  1.00  0.00            S
HETATM    3  O   UNK     1       1.742  -1.722   3.605  1.00  0.00            O
HETATM    4  O   UNK     1       2.974  -3.253   2.703  1.00  0.00            O
HETATM    5  N   UNK     1       2.030  -2.473   2.675  1.00  0.00            N
HETATM    6  N   UNK     1      -5.433   1.627  -0.761  1.00  0.00            N
HETATM    7  C   UNK     1       1.598   2.352   1.228  1.00  0.00            C
HETATM    8  C   UNK     1       2.845   2.382   1.896  1.00  0.00            C
HETATM    9  C   UNK     1       3.824   1.499   1.577  1.00  0.00            C
HETATM   10  C   UNK     1       3.664   0.603   0.485  1.00  0.00            C
HETATM   11  C   UNK     1       4.684  -0.307   0.115  1.00  0.00            C
HETATM   12  C   UNK     1       4.549  -1.095  -0.998  1.00  0.00            C
HETATM   13  C   UNK     1       3.390  -0.989  -1.793  1.00  0.00            C
HETATM   14  C   UNK     1       2.364  -0.161  -1.430  1.00  0.00            C
HETATM   15  C   UNK     1       2.453   0.637  -0.255  1.00  0.00            C
HETATM   16  C   UNK     1       1.360   1.439   0.206  1.00  0.00            C
HETATM   17  C   UNK     1      -0.016   1.349  -0.348  1.00  0.00            C
HETATM   18  C   UNK     1      -0.570   2.707  -0.684  1.00  0.00            C
HETATM   19  C   UNK     1      -0.921   3.479   0.588  1.00  0.00            C
HETATM   20  C   UNK     1      -0.705   0.189  -0.455  1.00  0.00            C
HETATM   21  C   UNK     1      -0.130  -1.110  -0.029  1.00  0.00            C
HETATM   22  C   UNK     1       0.547  -1.246   1.179  1.00  0.00            C
HETATM   23  C   UNK     1       1.220  -2.415   1.455  1.00  0.00            C
HETATM   24  C   UNK     1       1.187  -3.520   0.611  1.00  0.00            C
HETATM   25  C   UNK     1       0.437  -3.427  -0.542  1.00  0.00            C
HETATM   26  C   UNK     1      -0.216  -2.235  -0.866  1.00  0.00            C
HETATM   27  C   UNK     1      -2.339  -0.965  -1.943  1.00  0.00            C
HETATM   28  C   UNK     1      -3.606  -1.091  -2.483  1.00  0.00            C
HETATM   29  C   UNK     1      -4.628  -0.228  -2.138  1.00  0.00            C
HETATM   30  C   UNK     1      -4.409   0.793  -1.191  1.00  0.00            C
HETATM   31  C   UNK     1      -3.119   0.906  -0.653  1.00  0.00            C
HETATM   32  C   UNK     1      -2.074   0.073  -1.030  1.00  0.00            C
HETATM   33  C   UNK     1      -5.066   2.966  -0.324  1.00  0.00            C
HETATM   34  C   UNK     1      -6.723   1.533  -1.423  1.00  0.00            C
CONECT    1    7   19
CONECT    2   26   27
CONECT    3    5
CONECT    4    5
CONECT    5    3    4   23
CONECT    6   30   33   34
CONECT    7    1    8   16
CONECT    8    7    9
CONECT    9    8   10
CONECT   10    9   11   15
CONECT   11   10   12
CONECT   12   11   13
CONECT   13   12   14
CONECT   14   13   15
CONECT   15   10   14   16
CONECT   16    7   15   17
CONECT   17   16   18   20
CONECT   18   17   19
CONECT   19    1   18
CONECT   20   17   21   32
CONECT   21   20   22   26
CONECT   22   21   23
CONECT   23    5   22   24
CONECT   24   23   25
CONECT   25   24   26
CONECT   26    2   21   25
CONECT   27    2   28   32
CONECT   28   27   29
CONECT   29   28   30
CONECT   30    6   29   31
CONECT   31   30   32
CONECT   32   20   27   31
CONECT   33    6
CONECT   34    6
END