From v_uk@iris23.biosym.com Thu Feb 8 00:56:21 1996 Received: from bioc1.biosym.com for v_uk@iris23.biosym.com by www.ccl.net (8.6.10/950822.1) id AAA29289; Thu, 8 Feb 1996 00:44:19 -0500 Received: from iris23.biosym.com by bioc1.biosym.com (5.64/0.0) id AA10038; Wed, 7 Feb 96 21:48:19 -0800 Received: by iris23.biosym.com (940816.SGI.8.6.9/930416.SGI) for CHEMISTRY@www.ccl.net id VAA17163; Wed, 7 Feb 1996 21:43:35 -0800 Date: Wed, 7 Feb 1996 21:43:35 -0800 From: v_uk@biosym.com (Masahiko Katagari XPIRE 4-15-96 HOST John Newsam Tohoku University) Message-Id: <199602080543.VAA17163@iris23.biosym.com> To: CHEMISTRY@www.ccl.net Subject: polarisable point-ion shell model Dear CCLers, Can anyone out there point to some program to calculate the interaction of oxides using polarisable point-ion shell model ? Any information will be appreciated. Thanks in advance. Masahiko Katagiri Molecular Simulations Inc. 9685 Scranton Road, San Diego CA, 92121 E_mail v_uk@biosym.com From amir@genie.terra.co.il Thu Feb 8 04:56:22 1996 Received: from genie.terra.co.il for amir@genie.terra.co.il by www.ccl.net (8.6.10/950822.1) id EAA01351; Thu, 8 Feb 1996 04:43:57 -0500 Received: from merlin.terra.co.il (merlin.terra.co.il [194.90.101.41]) by genie.terra.co.il (8.6.12/8.6.12) with SMTP id JAA00952; Thu, 8 Feb 1996 09:38:47 GMT Date: Thu, 8 Feb 1996 11:40:55 +0200 (IST) From: Amir Gil X-Sender: amir@merlin.terra.co.il To: BBS CHARMM cc: Steve Lionel , list CC , Nimrod Gal-Oz , Itzik Nudler Subject: Trajectory files-2nd summary Message-ID: MIME-Version: 1.0 Content-Type: TEXT/PLAIN; charset=US-ASCII Hello netters! Here is further knowledge I gained in the subject: Tim Mitchel wrote: ear Amir -- If Steve Lionel is correct (and I suspect he is) in saying that the only difference between DEC Binary and SGI binary is the byte order, then you should be able to swap the byte order with the IRIX utility dd. I'm not sure if DEC's have dd. If they don't it's not a problem -- just run it on the SGI. The syntax should be something like: dd if=DEC_binary.DCD of=SGI_binary.DCD conv=swab If it will work, it is a lot easier than recompiling CHARMM or converting to and from ASCII. Please could you let me know if it does work, as I also run CHARMm on both Alphas and SGIs. Best Regards, Tim Mitchell Tim_Mitchell-1@sbphrd.com and Steve Lionel added: Digital UNIX does have dd, but I am unsure that the swab conversion will do what is desired, as it swaps pairs of bytes and not groups of 4 or 8 bytes. It is straightforward on Digital UNIX using DEC Fortran to convert a file from big-endian to little-endian, or as I mentioned, just specify the big_endian convert option to the compiler. STeve lionel@quark.ENET.dec.com Don Gregory gave another info: The current commercial version of CHARMm v23.2 has been compiled on the DEC with the " -convert big_endian" flag, just to avoid this problem. I hope I'm right is thinking that Amir is actually referring to the use of CHARMM v23.3 the current academic version (the update of which we at MSI plan to provide commercially soon)! Don Gregory dgregory@biosym.com Checking all this info on a simple standard CHARMm c23f3 version for alpha or SGI showed that Steve Lionel was right.The dd option works only with pairs of bytes so what you get is not the desired result. for being more specific here is what you get after converting: > od -x for040.datasgiconverted|head -3(head of the alpha file converted by :dd if=for040.dataalpha of=for040.datasgiconverted conv=swab): 0000000 0054 0000 4f43 4452 0032 0000 000a 0000 0000020 000a 0000 01f4 0000 0000 0000 0000 0000 0000040 0000 0000 0033 0000 0000 0000 90e2 3ca7 > od -x trajtest/for040.dat | head -3 (head of the SGI file) 0000000 0000 0054 434f 5244 0000 0032 0000 000a 0000020 0000 000a 0000 01f4 0000 0000 0000 0000 0000040 0000 0000 0000 0033 0000 0000 3ca7 90e2 > od -x for040.dataalpha | head -3(head of the alpha file) 0000000 5400 0000 434f 5244 3200 0000 0a00 0000 0000020 0a00 0000 f401 0000 0000 0000 0000 0000 0000040 0000 0000 3300 0000 0000 0000 e290 a73c The version of CHARMm we are working with is the academic version c23f3. So it seems that the two ways to do the job is by compiling with the right flags or converting it to text (using CHARMm utilities) and back to binary on the desired machine. Amir !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! ! Amir Gil ! ! Chemical and Application engineer ! ! Terra Computers ! ! Ashuah 6 st. ! ! Omer ! ! ISRAEL 84965 ! ! Tel. 07-467502 ! ! Fax. 07-467475 ! ! E-Mail amir@genie.terra.co.il ! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! From guillem@gauss.uib.es Thu Feb 8 09:56:26 1996 Received: from gauss.uib.es for guillem@gauss.uib.es by www.ccl.net (8.6.10/950822.1) id JAA04574; Thu, 8 Feb 1996 09:42:11 -0500 From: Received: by gauss.uib.es; id AA10943; Thu, 8 Feb 1996 15:42:29 GMT Message-Id: <9602081542.AA10943@gauss.uib.es> To: chemistry@www.ccl.net Subject: BOSS problem Date: Thu, 08 Feb 96 15:42:28 +0000 X-Mts: smtp Dear Netters, I would like to know if there are some software capable of assigning atoms-types for making a BOSS input file, as well as any software for creating BOSS input files. Many thanks in advance, G. Suner ------------------------------------------------------------------------ Dr Guillermo A. Suner; Dep. de Quimica, UNIVERSITAT DE LES ILLES BALEARS E-07071-Palma de Mallorca, SPAIN. E-mail: guillem@gauss.uib.es Tel: + 34 71 173498 Fax: + 34 71 173426 WWW URL: http://www.uib.es/depart/dqu/dquo/suner.html From markm@portal.vpharm.com Thu Feb 8 10:11:28 1996 Received: from portal.vpharm.com for markm@portal.vpharm.com by www.ccl.net (8.6.10/950822.1) id JAA04709; Thu, 8 Feb 1996 09:50:24 -0500 Received: by portal.vpharm.com (AIX 3.2/UCB 5.64/4.03) id AA25344; Thu, 8 Feb 1996 09:32:01 -0500 From: markm@portal.vpharm.com (Mark Murcko) Message-Id: <9602081432.AA25344@portal.vpharm.com> Subject: De Novo Ligand Design Session at ACS Orlando To: chemistry@www.ccl.net Date: Thu, 8 Feb 1996 09:32:00 -0500 (EST) Cc: markm@portal.vpharm.com (Mark Murcko) X-Mailer: ELM [version 2.4 PL21] Content-Type: text Content-Length: 560 ===== CALL FOR PAPERS ===== Session on De Novo Ligand Design American Chemical Society Annual Meeting Orlando, Florida, August, 1996 I am looking for papers (both oral presentations and posters) on the subject of the design and use of ligand design software. Previously unpublished methods, as well as novel applications of de novo methods, are especially welcome. If you would like to present a talk or a poster at this session, please send email to the address shown below. Dr. Mark Murcko Senior Scientist Vertex Pharmaceuticals markm@vpharm.com From owner-chemistry@ccl.net Thu Feb 8 11:56:28 1996 Received: from bedrock.ccl.net for owner-chemistry@ccl.net by www.ccl.net (8.6.10/950822.1) id LAA06648; Thu, 8 Feb 1996 11:51:37 -0500 Received: from clio.rz.uni-duesseldorf.de for kreidler@clio.rz.uni-duesseldorf.de by bedrock.ccl.net (8.7.1/950822.1) id LAA14955; Thu, 8 Feb 1996 11:51:14 -0500 (EST) Received: from localhost by clio.rz.uni-duesseldorf.de (8.6.4.2/11.0) id RAA01254; Thu, 8 Feb 1996 17:49:54 +0100 From: kreidler@clio.rz.uni-duesseldorf.de (Kay Kreidler) Message-Id: <199602081649.RAA01254@clio.rz.uni-duesseldorf.de> Subject: problems with MOPAC93 and "real! water molecules To: chemistry@ccl.net Date: Thu, 8 Feb 1996 16:49:53 +0000 (WET) X-Mailer: ELM [version 2.4 PL21] MIME-Version: 1.0 Content-Type: text/plain; charset=US-ASCII Content-Transfer-Encoding: 7bit Dear netters! I have a problem with MOPAC93 (Revision No. 2). I am doing calculations on organic acids and their corresponding anions in aqueous solution. Because of the ability of the molecules to form inter/intramolecular hydrogen bonds I would like not to calculate them with a continuum model of solvation. I added approx. 30 real molecules of water to the system and tried to optimize it. The calculation started successfully but stopped each time with the following error message: CALCULATION ABANDONED AT THIS POINT THREE ATOMS BEING USED TO DEFINE THE COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT LINE. THERE IS A HIGH PROBABILITY THAT THE COORDINATES OF THE ATOM WILL BE INCORRECT. Is there any chance to avoid this error, which occurs during every calculation dealing with this scheme of adding the water molecules? I read the error section of the manual, which didn't sound very hopeful. Redefining the starting structure seems not to be the right choice, as the error occurs after several optimization cycles. Using the program "Hyperchem" from Hypercube the calculation is successful, so it seems, that this kind of calculation is available. For better understanding I will add the .out file of the calculation: ******************************************************************************* ** FRANK J. SEILER RES. LAB., U.S. AIR FORCE ACADEMY, COLO. SPGS., CO. 80840 ** ******************************************************************************* PM3 CALCULATION RESULTS ******************************************************************************* * MOPAC: VERSION 6.00 CALC'D. 6- 2 -96 * T= - A TIME OF100000.0 SECONDS REQUESTED * DUMP=N - RESTART FILE WRITTEN EVERY 3600.0 SECONDS * EF - USE EF ROUTINE FOR MINIMUM SEARCH * PM3 - THE PM3 HAMILTONIAN TO BE USED * PRECISE - CRITERIA TO BE INCREASED BY 100 TIMES * NOINTER - INTERATOMIC DISTANCES NOT TO BE PRINTED ***********************************************************************040BY040 PRECISE NOINTER PM3 EF Name: F:\CHEMIE\MOPAC_GR\BS0_1.DAT MOPAC file created on 6/2 0:1:36 1996 by HYPERCHEM ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.51450 * 1 3 C 1.53560 * 114.62440 * 2 1 4 C 1.51390 * 113.47860 * 57.61120 * 3 2 1 5 O 1.20630 * 126.04380 * -126.02320 * 1 2 3 6 O 1.33090 * 110.73910 * 55.96760 * 1 2 3 7 O 1.33150 * 110.96570 * 159.53330 * 4 3 2 8 O 1.20570 * 126.44750 * -21.07730 * 4 3 2 9 H 1.11460 * 108.35960 * -3.60810 * 2 1 5 10 H 1.11470 * 107.67780 * 111.93070 * 2 1 5 11 H 1.11550 * 108.77150 * 56.91870 * 3 2 9 12 H 1.11490 * 110.00900 * 174.65020 * 3 2 9 13 H .97110 * 107.36200 * 1.63810 * 6 1 5 14 H .97170 * 107.20710 * -1.81430 * 7 4 8 15 O 3.37130 * 118.53960 * -149.11530 * 5 1 6 16 H .95710 * 55.16800 * 153.79290 * 15 5 1 17 H .95710 * 49.79430 * -17.35590 * 15 5 1 18 O 2.77440 * 170.41800 * 27.16110 * 11 3 12 19 H .95710 * 157.24840 * 134.67500 * 18 11 3 20 H .95710 * 66.92390 * -153.45890 * 18 11 3 21 O 3.32110 * 110.86470 * -40.08120 * 9 2 10 22 H .95710 * 81.97260 * -161.84020 * 21 9 2 23 H .95710 * 116.66430 * 95.89010 * 21 9 2 24 O 1.94820 * 170.65480 * 26.70960 * 20 18 19 25 H .95710 * 90.83970 * -167.69760 * 24 20 18 26 H .95710 * 108.20230 * 86.71110 * 24 20 18 27 O 3.57440 * 109.27570 * -50.09380 * 8 4 7 28 H .95710 * 71.13490 * -163.84750 * 27 8 4 29 H .95710 * 157.34040 * 113.66510 * 27 8 4 30 O 3.62200 * 86.30250 * 86.90500 * 8 4 7 31 H .95710 * 149.66550 * -164.72210 * 30 8 4 32 H .95710 * 73.25350 * 105.03760 * 30 8 4 33 O 2.45040 * 79.49190 * -135.76100 * 14 7 4 34 H .95710 * 71.68130 * -132.22810 * 33 14 7 35 H .95710 * 133.33670 * 134.86490 * 33 14 7 36 O 2.09870 * 138.61030 * -6.44240 * 32 30 31 37 H .95710 * 143.42860 * -131.76910 * 36 32 30 38 H .95710 * 102.97310 * 6.16200 * 36 32 30 39 O 2.43220 * 115.47740 * 93.83630 * 10 2 9 40 H .95710 * 73.03260 * -66.76660 * 39 10 2 41 H .95710 * 32.09440 * 124.75630 * 39 10 2 42 O 2.46610 * 138.92780 * 124.08390 * 5 1 6 43 H .95710 * 125.63330 * -23.59280 * 42 5 1 44 H .95710 * 114.60380 * 108.28320 * 42 5 1 45 O 3.27860 * 91.79320 * -146.02370 * 13 6 1 46 H .95710 * 94.41880 * 9.62620 * 45 13 6 47 H .95710 * 84.66390 * -94.57590 * 45 13 6 48 O 2.75290 * 90.28310 * -55.47400 * 27 8 4 49 H .95710 * 3.79070 * -31.97220 * 48 27 28 50 H .95710 * 107.52010 * -69.99370 * 48 27 28 51 O 3.13600 * 117.35860 * -25.66320 * 33 14 7 52 H .95710 * 118.77810 * 152.23300 * 51 33 35 53 H .95710 * 14.45760 * 142.15930 * 51 33 35 54 O 2.98100 * 80.96320 * -108.93120 * 29 27 28 55 H .95710 * 51.61470 * -16.47660 * 54 29 27 56 H .95710 * 67.41590 * -149.00140 * 54 29 27 57 O 1.85230 * 160.64550 * -91.24480 * 46 45 47 58 H .95710 * 116.63140 * 105.04630 * 57 46 45 59 H .95710 * 138.83890 * -76.29790 * 57 46 45 60 O 2.80050 * 132.14100 * 119.42860 * 7 4 8 61 H .95710 * 102.93820 * 77.53850 * 60 7 14 62 H .95710 * 108.84030 * -171.96190 * 60 7 14 63 O 1.83880 * 172.58340 * -47.59070 * 19 18 20 64 H .95710 * 99.62530 * 9.16330 * 63 19 18 65 H .95710 * 118.24220 * 121.48200 * 63 19 18 66 O 1.89140 * 161.29240 * -118.36700 * 37 36 38 67 H .95710 * 102.15610 * -82.13490 * 66 37 36 68 H .95710 * 142.44550 * 143.36200 * 66 37 36 69 O 2.84310 * 105.90350 * -63.80740 * 51 33 35 70 H .95710 * 105.67290 * -36.14890 * 69 51 53 71 H .95710 * 12.06240 * 50.01470 * 69 51 53 72 O 2.56480 * 155.31730 * -149.66910 * 23 21 22 73 H .95710 * 110.75550 * 74.70700 * 72 23 21 74 H .95710 * 85.52560 * -29.13720 * 72 23 21 75 O 2.72120 * 126.63700 * 84.12300 * 54 29 27 76 H .95710 * 7.01450 * -56.03410 * 75 54 55 77 H .95710 * 111.50650 * -61.26930 * 75 54 55 CARTESIAN COORDINATES NO. ATOM X Y Z 1 C .0000 .0000 .0000 2 C 1.5145 .0000 .0000 3 C 2.1543 1.3960 .0000 4 C 1.7295 2.2542 1.1725 5 O -.7098 -.5736 .7889 6 O -.4713 .6966 -1.0315 7 O 2.6007 3.2390 1.3825 8 O .7393 2.1088 1.8450 9 H 1.8656 -.5671 .8930 10 H 1.8530 -.5635 -.9002 11 H 3.2638 1.2823 .0221 12 H 1.8879 1.9377 -.9373 13 H -1.4407 .6608 -.9867 14 H 2.2575 3.7746 2.1170 15 O .3483 -.8896 3.9742 16 H -.5689 -.8834 3.7009 17 H .8371 -.6785 3.1788 18 O 6.0288 1.3838 -.1820 19 H 6.9378 1.3474 .1156 20 H 5.6952 .4975 -.0431 21 O 1.5170 -3.8372 .4299 22 H 1.5988 -3.8452 1.3835 23 H 2.2879 -4.3115 .1189 24 O 5.2353 -1.3253 .4683 25 H 4.7007 -1.4263 -.3192 26 H 4.6019 -1.2840 1.1846 27 O 1.6403 2.1812 5.3032 28 H .7629 1.8081 5.2197 29 H 1.6754 2.5137 6.2000 30 O -.8680 4.4110 -.4432 31 H -1.5961 4.9967 -.6500 32 H -1.1950 3.5371 -.6562 33 O 2.9558 5.5383 .5657 34 H 3.2940 5.7513 1.4354 35 H 2.5443 6.3478 .2633 36 O -2.9922 2.6297 -1.2486 37 H -3.5815 1.8985 -1.0638 38 H -3.5736 3.3766 -1.3901 39 O .2383 -2.1322 -1.8209 40 H .4950 -2.4675 -.9620 41 H .8133 -1.3811 -1.9670 42 O -1.0280 -2.8457 1.6934 43 H -.7699 -3.6594 1.2605 44 H -.7451 -2.9565 2.6009 45 O -1.6947 .6627 -4.2554 46 H -.7572 .5380 -4.4023 47 H -1.7985 1.6091 -4.1575 48 O 3.4460 .1449 4.8894 49 H 2.7789 .8100 5.0583 50 H 3.3940 -.4438 5.6423 51 O 5.2312 4.8429 -1.4771 52 H 5.9878 4.3427 -1.1714 53 H 4.6968 4.9724 -.6938 54 O 1.5901 5.1115 4.7404 55 H 1.7962 4.2427 4.3959 56 H 2.0799 5.1667 5.5608 57 O .8650 .3502 -5.2765 58 H 1.4579 1.1010 -5.2466 59 H 1.3423 -.3128 -5.7752 60 O 5.3241 3.2311 2.0352 61 H 5.3732 2.5877 2.7421 62 H 5.8134 2.8340 1.3149 63 O 8.6000 1.1679 .8811 64 H 8.3773 .5952 1.6149 65 H 9.2719 .6877 .3973 66 O -4.4370 .4695 -.1675 67 H -3.8287 -.2544 -.3158 68 H -5.2882 .0476 -.0513 69 O 3.9288 4.3487 -3.9556 70 H 3.1643 3.8132 -3.7437 71 H 4.2391 4.6696 -3.1089 72 O 4.1680 -4.8760 -1.5318 73 H 4.8494 -4.2042 -1.5124 74 H 3.5597 -4.5813 -2.2094 75 O -.6338 6.3975 3.8427 76 H .1810 5.9384 4.0462 77 H -.5900 6.5576 2.9001 H: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). C: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). O: (PM3): J. J. P. STEWART, J. COMP. CHEM. 10, 209 (1989). RHF CALCULATION, NO. OF DOUBLY OCCUPIED LEVELS =107 CYCLE: 1 TIME: 32.02 TIME LEFT: 99968.0 GRAD.: 103.812 HEAT:-1328.219 CYCLE: 2 TIME: 1.26 TIME LEFT: 99966.7 GRAD.: 70.387 HEAT:-1332.740 CYCLE: 3 TIME: 23.84 TIME LEFT: 99942.9 GRAD.: 60.491 HEAT:-1338.494 CYCLE: 4 TIME: 25.10 TIME LEFT: 99917.8 GRAD.: 704.929 HEAT:-1322.461 CYCLE: 5 TIME: 23.84 TIME LEFT: 99893.9 GRAD.: 62.837 HEAT:-1342.587 CYCLE: 6 TIME: 26.14 TIME LEFT: 99867.8 GRAD.: 53.759 HEAT:-1343.964 CYCLE: 7 TIME: 23.84 TIME LEFT: 99844.0 GRAD.: 65.823 HEAT:-1348.068 CYCLE: 8 TIME: 26.20 TIME LEFT: 99817.8 GRAD.: 59.487 HEAT:-1349.552 CYCLE: 9 TIME: 24.94 TIME LEFT: 99792.8 GRAD.: 64.908 HEAT:-1352.783 CYCLE: 10 TIME: 26.09 TIME LEFT: 99766.7 GRAD.: 103.067 HEAT:-1355.826 CYCLE: 11 TIME: 26.14 TIME LEFT: 99740.6 GRAD.: 557.161 HEAT:-1348.422 CYCLE: 12 TIME: 23.73 TIME LEFT: 99716.9 GRAD.: 101.505 HEAT:-1358.549 CYCLE: 13 TIME: 26.09 TIME LEFT: 99690.8 GRAD.: 93.131 HEAT:-1360.423 CYCLE: 14 TIME: 25.92 TIME LEFT: 99664.9 GRAD.: 185.981 HEAT:-1362.931 CYCLE: 15 TIME: 25.82 TIME LEFT: 99639.0 GRAD.: 127.480 HEAT:-1364.204 CYCLE: 16 TIME: 26.03 TIME LEFT: 99613.0 GRAD.: 61.331 HEAT:-1364.843 CYCLE: 17 TIME: 25.76 TIME LEFT: 99587.2 GRAD.: 90.996 HEAT:-1366.433 CYCLE: 18 TIME: 24.88 TIME LEFT: 99562.4 GRAD.: 61.303 HEAT:-1367.380 CYCLE: 19 TIME: 24.78 TIME LEFT: 99537.6 GRAD.: 136.028 HEAT:-1367.620 CYCLE: 20 TIME: 27.68 TIME LEFT: 99509.9 GRAD.: 36.245 HEAT:-1368.923 CALCULATION ABANDONED AT THIS POINT THREE ATOMS BEING USED TO DEFINE THE COORDINATES OF A FOURTH ATOM, WHOSE BOND-ANGLE IS NOT ZERO OR 180 DEGREEES, ARE IN AN ALMOST STRAIGHT LINE. THERE IS A HIGH PROBABILITY THAT THE COORDINATES OF THE ATOM WILL BE INCORRECT. THE FAULTY ATOM IS ATOM NUMBER 19 ATOM CHEMICAL BOND LENGTH BOND ANGLE TWIST ANGLE NUMBER SYMBOL (ANGSTROMS) (DEGREES) (DEGREES) (I) NA:I NB:NA:I NC:NB:NA:I NA NB NC 1 C 2 C 1.50638 * 1 3 C 1.51463 * 114.83235 * 2 1 4 C 1.50799 * 114.80677 * 66.27431 * 3 2 1 5 O 1.22106 * 126.61870 * -126.11112 * 1 2 3 6 O 1.34258 * 115.33840 * 52.32612 * 1 2 3 7 O 1.34638 * 112.41381 * 158.96576 * 4 3 2 8 O 1.22157 * 129.54067 * -18.55690 * 4 3 2 9 H 1.11269 * 109.94827 * -2.73430 * 2 1 5 10 H 1.11659 * 110.04760 * 110.09135 * 2 1 5 11 H 1.11153 * 110.56052 * 62.64593 * 3 2 9 12 H 1.11803 * 110.90599 * -179.88538 * 3 2 9 13 H .95651 * 111.10052 * .22036 * 6 1 5 14 H .95133 * 113.68904 * -10.14267 * 7 4 8 15 O 3.31747 * 117.49862 * -150.22047 * 5 1 6 16 H .95315 * 58.61400 * 148.48645 * 15 5 1 17 H .95552 * 50.26027 * -11.93460 * 15 5 1 18 O 2.79156 * 179.25848 * 24.29837 * 11 3 12 19 H .96075 * 166.01581 * 140.15286 * 18 11 3 20 H .96408 * 62.55927 * -161.31616 * 18 11 3 21 O 3.28597 * 121.24242 * -32.58219 * 9 2 10 22 H .95228 * 81.13613 * -158.81113 * 21 9 2 23 H .95243 * 117.14487 * 96.02923 * 21 9 2 24 O 1.78167 * 171.04483 * 21.56710 * 20 18 19 25 H .95441 * 100.47948 * -167.80342 * 24 20 18 26 H .96419 * 108.57826 * 80.05445 * 24 20 18 27 O 3.51928 * 102.14969 * -73.06171 * 8 4 7 28 H .95605 * 65.33805 * -166.28151 * 27 8 4 29 H .95190 * 153.05102 * 112.44015 * 27 8 4 30 O 3.64262 * 93.29374 * 90.14619 * 8 4 7 31 H .95344 * 145.27342 * -165.91160 * 30 8 4 32 H .95876 * 71.06533 * 105.26409 * 30 8 4 33 O 2.63381 * 82.12892 * -139.96102 * 14 7 4 34 H .95222 * 76.61925 * -125.82262 * 33 14 7 35 H .95153 * 135.81656 * 132.89052 * 33 14 7 36 O 2.01113 * 145.18351 * -7.59974 * 32 30 31 37 H .96185 * 132.10175 * -135.37452 * 36 32 30 38 H .95004 * 110.77603 * 7.47458 * 36 32 30 39 O 2.58794 * 144.34341 * 88.35220 * 10 2 9 40 H .95181 * 79.83553 * -60.65591 * 39 10 2 41 H .95530 * 27.92843 * 121.86826 * 39 10 2 42 O 2.67532 * 137.36821 * 123.68018 * 5 1 6 43 H .95095 * 121.56386 * -22.72341 * 42 5 1 44 H .95155 * 111.22576 * 106.16055 * 42 5 1 45 O 3.26219 * 93.68824 * -153.74485 * 13 6 1 46 H .95822 * 93.41779 * 9.47920 * 45 13 6 47 H .95031 * 82.19062 * -98.23793 * 45 13 6 48 O 2.76189 * 78.55437 * -56.84262 * 27 8 4 49 H .96322 * 5.02786 * 148.29024 * 48 27 28 50 H .95133 * 104.63756 * -68.61465 * 48 27 28 51 O 3.13424 * 92.55398 * -13.24677 * 33 14 7 52 H .96584 * 117.76672 * 161.40912 * 51 33 35 53 H .95421 * 9.58228 * 142.12528 * 51 33 35 54 O 3.01360 * 74.58895 * -106.26791 * 29 27 28 55 H .95689 * 48.04905 * -14.03719 * 54 29 27 56 H .95165 * 71.62174 * -150.94971 * 54 29 27 57 O 1.80294 * 167.76579 * -90.93834 * 46 45 47 58 H .95221 * 119.81813 * 103.90612 * 57 46 45 59 H .95042 * 131.77689 * -75.91051 * 57 46 45 60 O 2.84442 * 129.76901 * 120.93714 * 7 4 8 61 H .94956 * 99.51013 * 78.19545 * 60 7 14 62 H .96449 * 95.26569 * -172.64531 * 60 7 14 63 O 1.79261 * 170.24948 * -45.83833 * 19 18 20 64 H .95284 * 107.45441 * 5.61406 * 63 19 18 65 H .95239 * 116.42133 * 126.30252 * 63 19 18 66 O 1.76812 * 164.77667 * -113.59141 * 37 36 38 67 H .96217 * 103.09085 * -77.49687 * 66 37 36 68 H .94927 * 135.60770 * 146.32524 * 66 37 36 69 O 2.72857 * 105.37371 * -67.34916 * 51 33 35 70 H .95728 * 106.40417 * -33.08933 * 69 51 53 71 H .96171 * .70924 * 50.69892 * 69 51 53 72 O 2.50918 * 153.42112 * -149.89571 * 23 21 22 73 H .95165 * 110.96660 * 75.85423 * 72 23 21 74 H .95173 * 88.07228 * -32.53240 * 72 23 21 75 O 2.77892 * 119.05638 * 91.75487 * 54 29 27 76 H .95991 * .98524 * 124.57973 * 75 54 55 77 H .95043 * 106.91467 * -59.29885 * 75 54 55 CARTESIAN COORDINATES UP TO FAULTY ATOM I X Y Z 1 .00000 .00000 .00000 2 1.50638 .00000 .00000 3 2.14247 1.37459 .00000 4 1.90833 2.18008 1.25315 5 -.72835 -.57760 .79176 6 -.57458 .74160 -.96042 7 2.82065 3.15721 1.41329 8 1.06124 2.03836 2.12181 9 1.88599 -.57541 .87342 10 1.88915 -.58348 -.87168 11 3.24482 1.29461 -.11803 12 1.78024 1.98181 -.86606 13 -1.52814 .71873 -.88898 14 2.62305 3.75092 2.12987 15 .43988 -1.09137 3.85393 16 -.48976 -.95502 3.69367 17 .89754 -.80479 3.06562 18 6.01320 1.12413 -.43404 19 6.95213 1.02001 -.29694 ATOMS 18, 11, AND 3 ARE WITHIN .0144 ANGSTROMS OF A STRAIGHT LINE Thanks for your help. Kay Kreidler Department of Inorganic and Strutural Chemistry I Heinrich-Heine-University Duesseldorf Universitaetsstr. 1 40225 Duesseldorf Germany Phone: ++49-211-81-13140 FAX: ++49-211-81-13085 Email: kreidler@uni-duesseldorf.de From netsci@awod.com Thu Feb 8 14:56:30 1996 Received: from sumter.awod.com for netsci@awod.com by www.ccl.net (8.6.10/950822.1) id OAA09966; Thu, 8 Feb 1996 14:53:57 -0500 Received: from [198.81.225.122] (chs0013.awod.com [198.81.225.122]) by sumter.awod.com (8.6.11/8.6.9) with SMTP id OAA10271; Thu, 8 Feb 1996 14:53:58 -0500 X-Sender: arichon@awod.com Message-Id: Mime-Version: 1.0 Content-Type: text/plain; charset="us-ascii" Date: Thu, 8 Feb 1996 16:12:04 +0000 To: chemistry@www.ccl.net From: netsci@awod.com (Network Science) Subject: February Issue of NetSci Cc: netsci@awod.com The February issue of NetSci is on-line at: http://www.awod.com/netsci/ The feature topic this month is drug metabolism and toxicology. Articles in this issue include: Structure Activity Maps as a Tool for Visualizing Xenobiotic Structure Activity Relationships - Eric Gifford (U of Toledo), Mark Johnson (Upjohn), Douglas Smith (DAS Group) and Chun-Che Tsai (Kent State) Computer-Assisted Toxicology Assessment: Criteria for Acceptance - Vijay Gombar, Kurt Enslein, Daniel Reed (Health Design, Inc) The Emerging Role of ADME in Optimizing Drug Discovery and Design - Robert Guttendorf (Parke Davis) The Use of Computer Systems for the Prediction of Chemical Toxicity - Jan Langowski (University of Leeds) (to appear later this month). Your support, as evidenced by NetSci's continuing growth, is appreciated.