Subject: Hello guys...

From: Socrates de Oliveira Dantas <[email-masked]>
Date: Fri, 23 Jul 1999 18:36:16 -0300

I need your help!

I am not a regular reader of this list, so if someone 
could help me with this topic please write direct to my
e-mail address: [email-masked]

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 ####).

Thanks in advance.

Prof. Socrates de Oliveira Dantas

####
#YIVLIY
#ADATE 951127
#COMPND 9-(1,2,3,4-Tetrahydro-1-thiaphenanthren-4-ylidene)-2-
dimethylamino-cis-7-nitro-10-thia-anthracene
#QUAL at 130 deg.K.
#FORMUL C28 H22 N2 O2 S2
#AUTHOR W.F.Jager,J.C.de Jong,B.de Lange,N.P.M.Huck,A.Meetsma,
B.L.Feringa
#JRNL 179,34,348,1995
#CREF nbsid 649094 batch 254
#SYSCAT sys A cat 3
#CONN El= N 24 26 O 30 31 S 14 22 V= 5 11 19 24 Res= Plot= 1 B= 1
1-3 1-4 2-5 2-6 6-13 7-14 9-14 12-22 13-22 16-24 18-26 26-32 26-33 B= 2
1-2 24-30 24-31 B= 5 3-7 3-8 4-9 4-10 5-11 5-12 7-15 8-16 9-17
10-18 11-19 11-20 12-21 15-23 16-23 17-25 18-25 19-27 19-28 20-29
21-27 28-34 29-34
#DIAGRAM
   500   430   500   571   413   380   588   380   413   621   586   621
   413   279   326   430   588   279   675   430   326   571   413   721
   587   721   501   229   326   229   239   380   674   229   762   379
   240   621   326   471   327   771   500   771   239   280   151 16430
   761   279   849 23430   240   721   153   571   239   421     0     0
     0     0     0     0     0     0   152   471     0     0     0     0
#CELL a 10.431 b 11.103 c 11.525 alpha 114.997 beta 106.01
gamma 94.078 z 2 sg P-1 cent 1
#SYMM x,y,z
#DENSITY dx 1.411
#UNIS int 3 sigcc 1
#FLAGS err 0
#RFACT R= 0.0340
#PROPS "Mp. 212 deg.C "Color: red
#RADIUS C 0.68 N 0.68 O 0.68 S 1.02
#TOLER 0.40
#ATOM S1 0.16180,6 1.13589,5 0.50960,6
S2 0.09462,6 0.41392,5 0.23131,5
O1 0.19105,19 0.89587,16 0.85567,17
O2 0.32294,17 0.76879,17 0.90204,16
N1 0.23985,19 0.79388,18 0.82140,18
N2 -0.33923,19 0.64633,18 -0.00957,19
C1 0.2896,2 1.0576,2 0.5645,2
C2 0.3905,2 1.1418,2 0.6928,2
C3 0.4865,2 1.0895,2 0.7517,2
C4 0.4953,2 0.9518,2 0.6806,2
C5 0.5965,2 0.8958,2 0.7388,2
C6 0.6094,2 0.7658,2 0.6650,3
C7 0.5222,2 0.6874,2 0.5292,2
C8 0.4198,2 0.7365,2 0.4721,2
C9 0.4006,2 0.8693,2 0.5474,2
C10 0.2885,2 0.92004,19 0.4943,2
C11 0.1709,2 0.83373,19 0.3681,2
C12 0.1408,2 0.8975,2 0.2741,2
C13 0.0757,2 1.0192,2 0.3300,2
C14 0.0959,2 0.71644,19 0.3455,2
C15 0.12595,19 0.66320,19 0.4462,2
C16 0.1536,2 0.7475,2 0.5841,2
C17 0.1989,2 0.6985,2 0.6762,2
C18 0.2105,2 0.5640,2 0.6372,2
C19 0.1737,2 0.4773,2 0.5000,2
C20 0.1319,2 0.52582,19 0.4049,2
C21 -0.0288,2 0.4858,2 0.1583,2
C22 -0.1365,2 0.4012,2 0.0409,2
C23 -0.2376,2 0.4521,2 -0.0182,2
C24 -0.2351,2 0.5926,2 0.0424,2
C25 -0.1252,2 0.6768,2 0.1614,2
C26 -0.0206,2 0.62716,19 0.2188,2
C27 -0.3037,3 0.7857,2 0.0136,3
C28 -0.4452,3 0.5562,3 -0.1385,3
#BOND S1 C1 1.760,2
C9 C10 1.432,3
S1 C13 1.820,2
C10 C11 1.486,3
S2 C20 1.760,2
C11 C12 1.505,3
S2 C21 1.766,2
C11 C14 1.353,3
O1 N1 1.230,3
C12 C13 1.529,3
O2 N1 1.225,3
C14 C15 1.483,3
N1 C17 1.466,3
C14 C26 1.489,3
N2 C24 1.389,3
C15 C16 1.392,3
N2 C27 1.455,4
C15 C20 1.405,3
N2 C28 1.453,4
C16 C17 1.376,3
C1 C2 1.415,3
C17 C18 1.391,3
C1 C10 1.391,3
C18 C19 1.379,3
C2 C3 1.357,3
C19 C20 1.397,3
C3 C4 1.421,3
C21 C22 1.383,3
C4 C5 1.416,3
C21 C26 1.407,3
C4 C9 1.421,3
C22 C23 1.382,3
C5 C6 1.370,4
C23 C24 1.409,3
C6 C7 1.409,4
C24 C25 1.402,3
C7 C8 1.367,3
C25 C26 1.388,3
C8 C9 1.423,3
#MDATE 951127
#CRYCON      7   26    5    5   23   30    8    9   10   11   12   13
  14   15   10    7   16   17    1   17   20   21   22   23   24   21
   2   27   28   29   30   20    6    6   15   16   18   19   25   26
  27   32   31   32
#END

d

---

From: Christian Pilger <[email-masked]>
Date: Mon, 26 Jul 1999 21:45:37 +0200

Dear CCL'ers,

I would like to convert SYBYL-mol2 files either into Insight-CAR format or
preferably directly into Cerius2-MSI format.
Here is what I've tried so far:

* BABEL:   neither CAR- nor MSI-Format is supported for output
* CACTVS:  does not recognize the mol2-files generated by SYBYL (!)
* mol2mol: the CAR-output of this program does not contain the correct
           connectivities

Any ideas ? Did anybody face similar problems ? Can somebody provide me
with a hint where I can find a detailed description of the Cerius2-MSI
file format ?

Any suggestions are appreciated !

Best wishes,

Christian

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 Dipl.-Chem. Christian Pilger          Uni-GH Paderborn
                                       FB 13 - Organische Chemie
                                       Warburger Str. 100
                                 
                                       D-33098 Paderborn/Germany
 Tel.: 05251-60279/-602183         
 Fax : 05251-603245         email: [email-masked]

 Word Wide Web: 	   http://oc30.uni-paderborn.de/~cpilger
 
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