OK, OK. Here's a neat script. -- A chiral octahedral compound generator!
It opens $SF6 -- from the NIH CACTVS server, and for 1000 cycles it then randomly changes ligands, looking for errors in the algorithm by matching the structure to the stereochemical SMILES that Jmol creates for it. In addition, it switches chirality and checks to see if those are the same. If not, it reports a line that can be used to load that chiral compound for inspection. Logs to JmolLog_testSmiles.log Requires Jmol 12.1.24_dev http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.zip Bob On Mon, Nov 15, 2010 at 11:53 PM, Robert Hanson <hans...@stolaf.edu> wrote: > Otis, > > Sure enough -- I forgot about (all trans)-XA2B2C2 and trans-XA2B4. You > would think you wouldn't need @ or @@ for cases like that, but you do. Even > though @ and @@ are the same! Because they still represent specific > stereoisomers, and that is the only way with SMILES that you can specify the > ordering of the bonds around the central atom. As far as I can tell, the > only cases you do NOT need @ for are XA6, XA5B, and XA5. Even though it is > not necessary for XA5B, it's too much of a trouble to figure out that is > what it is, so I'm just letting Jmol indicate @ for XA5B as well. At least > for now. > > Wow, this is really going to be something when the bugs are worked out! > I'll bet you anything this has never been done before. > > http://chemapps.stolaf.edu/jmol/docs/examples-12/Jmol-12.jar > > should take care of that. Please check. Uploading now... > > -- Robert M. Hanson Professor of Chemistry St. Olaf College 1520 St. Olaf Ave. Northfield, MN 55057 http://www.stolaf.edu/people/hansonr phone: 507-786-3107 If nature does not answer first what we want, it is better to take what answer we get. -- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
print 'type QUIT to stop this script';
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 8;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 10;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 11;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 12;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 13;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 35;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 36;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 56;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 57;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 71;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'Br';{atomno=6}.element = 'Cl';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 121;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'F';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 130;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'F';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 175;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Br';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Br';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 176;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'Br';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Br';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 191;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Cl';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 192;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'F';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Cl';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 261;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 262;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 263;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 287;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 288;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 311;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 362;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'I';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 363;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'I';{atomno=5}.element = 'Cl';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 382;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'I';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 383;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'I';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 385;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'I';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 433;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 435;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 436;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 452;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 453;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 495;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 496;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'F';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 551;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 552;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 560;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 576;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Br';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 577;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Br';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 580;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'Cl';{atomno=6}.element = 'F';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 610;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'F';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 611;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'F';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 616;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 636;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 637;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 638;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 639;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 640;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 641;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 678;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 706;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Cl';{atomno=7}.element =
'Br';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 710;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 722;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 725;{atomno=1}.element =
'I';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 770;{atomno=1}.element =
'Cl';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 830;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 831;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 832;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 833;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 834;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 835;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 836;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Cl';{atomno=5}.element = 'F';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 885;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Cl';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 896;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'F';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 912;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Cl';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 916;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 917;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'Br';{atomno=4}.element =
'Cl';{atomno=5}.element = 'I';{atomno=6}.element = 'Br';{atomno=7}.element =
'Cl';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 936;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 937;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 938;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 939;{atomno=1}.element =
'Br';{atomno=2}.element = 'S';{atomno=3}.element = 'F';{atomno=4}.element =
'Br';{atomno=5}.element = 'I';{atomno=6}.element = 'I';{atomno=7}.element =
'F';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 992;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 993;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 994;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
/* chiral: */ delay 2;
load $SF6;rotate x 20;set echo top left; echo 995;{atomno=1}.element =
'F';{atomno=2}.element = 'S';{atomno=3}.element = 'I';{atomno=4}.element =
'F';{atomno=5}.element = 'Br';{atomno=6}.element = 'Br';{atomno=7}.element =
'I';wireframe only;label %e%i
testSmiles.spt
Description: application/spt
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