From owner-chemistry@ccl.net Thu Oct 2 04:38:01 2008 From: "Mark Mackey M.Mackey,+,cresset-bmd.com" To: CCL Subject: CCL: Chirality assignment test cases Message-Id: <-37831-081001131516-12543-fNepvFDDrYlCO3lYNImSxg{=}server.ccl.net> X-Original-From: "Mark Mackey" Content-class: urn:content-classes:message Content-Type: multipart/alternative; boundary="----_=_NextPart_001_01C923E4.D80D3ADC" Date: Wed, 1 Oct 2008 17:42:32 +0100 MIME-Version: 1.0 Sent to CCL by: "Mark Mackey" [M.Mackey _ cresset-bmd.com] This is a multi-part message in MIME format. ------_=_NextPart_001_01C923E4.D80D3ADC Content-Type: text/plain; charset="us-ascii" Content-Transfer-Encoding: quoted-printable Hi all. =20 I'm testing some old chirality assignment code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a data set of test cases with known chirality, ranging from the simple (amino acids) right up to the really nasty ones. Does anyone out these have such a thing? It's mind-bendingly tedious drawing in and assigning test cases by hand... =20 --=20 Dr Mark Mackey Director, Development Cresset BioMolecular Discovery Ltd =20 ------_=_NextPart_001_01C923E4.D80D3ADC Content-Type: text/html; charset="us-ascii" Content-Transfer-Encoding: quoted-printable

Hi all.

 

I’m testing some old chirality assignment = code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a = data set of test cases with known chirality, ranging from the simple (amino = acids) right up to the really nasty ones. Does anyone out these have such a = thing? It’s mind-bendingly tedious drawing in and assigning test cases by = hand...

 

--

Dr Mark Mackey

Director, Development

Cresset BioMolecular Discovery Ltd

 

------_=_NextPart_001_01C923E4.D80D3ADC-- From owner-chemistry@ccl.net Thu Oct 2 06:31:01 2008 From: "Yi-Wen Dong typ2469[#]163.com" To: CCL Subject: CCL: reguiring about semiempirical ZINDO_2 optimization by ORCA Message-Id: <-37832-081002062709-15867-uYiJq6mEfAsf4SDpCfpCXw]=[server.ccl.net> X-Original-From: "Yi-Wen Dong" Date: Thu, 2 Oct 2008 06:27:05 -0400 Sent to CCL by: "Yi-Wen Dong" [typ2469-*-163.com] Dear all, I am trying to optimize a Zn(II) complex in semiempirical ZINDO_2 using ORCA program. The input file employed is as follows. It is time-consuming and hard to converge, which is unusual for semiempirical level. I doubt that the input file may not be a good one for semiempirical optimization calculation for Zn(II) complexes. Any comments and example files are welcomed and appreciated for this. Thank you very much. %method Method INDO # for Method=INDO Version ZINDO_2 end # # Test redundant internal optimization # ! RKS Opt TightSCF SmallPrint * xyz 0 1 Zn 2.954000 -0.157000 -0.668000 O 4.690945 -0.089587 0.432732 O 1.498537 1.061171 0.148638 N 2.196434 -2.051544 -0.558141 N 0.507433 -3.562822 -0.243598 C 5.380947 1.037255 0.524285 C 4.809895 2.299576 0.217580 C 5.575389 3.454637 0.290972 C 6.910942 3.400417 0.691363 C 7.474211 2.166162 1.021397 C 6.735879 0.993472 0.938353 C 1.101041 0.907342 1.388368 C 1.829318 0.143938 2.350408 C 1.359739 0.012389 3.639152 C 0.173906 0.649671 4.046736 C -0.549987 1.394238 3.130000 C -0.115916 1.517548 1.804175 C 0.905729 -2.388045 -0.887044 C 2.655475 -3.042097 0.336454 C 3.884068 -3.191040 0.998780 C 4.017493 -4.269308 1.862877 C 2.978545 -5.193851 2.063818 C 1.757462 -5.076204 1.414666 C 1.595448 -4.019756 0.523551 C -0.722104 -4.288853 -0.426235 C -0.585728 -5.501562 -1.356240 C -1.804299 -6.396679 -1.267086 C -1.861419 -7.185584 0.019714 N 3.521611 0.528725 -2.522141 N 5.150204 1.118086 -4.013387 N -0.434956 3.373051 0.134776 C 4.715436 0.193636 -3.061602 C 3.136915 1.743681 -3.139987 C 2.010326 2.559213 -2.959615 C 1.921738 3.707865 -3.735450 C 2.913314 4.059832 -4.667405 C 4.040254 3.275313 -4.872268 C 4.157865 2.117298 -4.094512 C 0.049483 -1.692096 -1.850073 C -0.913676 2.252467 0.824714 C 6.261932 0.944782 -4.907701 C 5.982988 -0.036642 -6.052342 C 7.219830 -0.272866 -6.887749 C 7.025252 -1.406963 -7.863511 C 0.818332 4.053304 0.320492 C 0.710465 5.321557 1.177320 C 1.972027 6.154267 1.078567 C 2.103469 6.866266 -0.247044 N -3.581137 -0.508028 2.365975 N -5.129540 -0.899351 4.003495 C -4.755988 -0.117094 2.910229 C -3.139220 -1.608284 3.139637 C -1.991898 -2.408570 3.041310 C -1.841759 -3.427814 3.971813 C -2.791829 -3.666592 4.979507 C -3.935608 -2.890467 5.107625 C -4.107806 -1.853985 4.183191 C -6.203045 -0.612751 4.913830 C -5.894292 0.528627 5.890346 C -7.098114 0.866792 6.738811 C -6.884805 2.133539 7.530083 Zn -3.073751 0.013788 0.412789 O -4.866505 -0.031152 -0.574219 O -1.655230 -1.356749 -0.234549 N -2.202013 1.941951 0.464744 C -5.612927 -1.127092 -0.538990 C -5.081833 -2.389822 -0.169979 C -5.902664 -3.507714 -0.109483 C -7.256914 -3.417179 -0.435013 C -7.784020 -2.185402 -0.826191 C -6.985983 -1.042334 -0.876154 C -1.205238 -1.150034 -1.448450 C -1.965331 -0.435377 -2.427318 C -1.486148 -0.267259 -3.708079 C -0.251523 -0.816533 -4.094064 C 0.507562 -1.511890 -3.165420 C -2.591313 2.918844 -0.480332 C -3.786553 3.081326 -1.197545 C -3.856082 4.131557 -2.104293 C -2.783631 5.017983 -2.300332 C -1.589074 4.889038 -1.605212 C -1.482468 3.825989 -0.690780 H 3.741640 2.348372 -0.059396 H 5.120709 4.423748 0.036044 H 7.513317 4.315208 0.748527 H 8.525947 2.119316 1.341944 H 7.204647 0.027111 1.173888 H 2.789126 -0.313062 2.043982 H 1.921174 -0.596664 4.364639 H -0.180818 0.554826 5.080490 H -1.482536 1.888007 3.444493 H 4.707446 -2.473216 0.838109 H 4.964269 -4.407479 2.407255 H 3.141180 -6.033239 2.757166 H 0.944738 -5.797928 1.572179 H -1.072433 -4.635409 0.587333 H -1.494852 -3.582074 -0.848347 H -0.467692 -5.146913 -2.412817 H 0.330609 -6.089292 -1.084043 H -1.786302 -7.114190 -2.129409 H -2.729901 -5.769556 -1.364982 H -2.776041 -7.825204 0.031501 H -0.960599 -7.839206 0.109465 H -1.894582 -6.497903 0.898304 H 5.271211 -0.729261 -2.803935 H 1.228969 2.296172 -2.225422 H 1.046991 4.366910 -3.616579 H 2.792069 4.985290 -5.251643 H 4.810130 3.555628 -5.603227 H 7.142497 0.569587 -4.311356 H 6.526276 1.949195 -5.344140 H 5.621610 -1.009487 -5.623764 H 5.159911 0.372049 -6.696152 H 8.086464 -0.502834 -6.212171 H 7.470862 0.666142 -7.448754 H 7.955134 -1.553435 -8.463042 H 6.179235 -1.178121 -8.555087 H 6.795532 -2.351750 -7.314580 H 1.216900 4.325465 -0.698871 H 1.543572 3.337571 0.807594 H 0.543455 5.033033 2.247332 H -0.168162 5.933726 0.842115 H 1.962283 6.919352 1.899078 H 2.864336 5.492087 1.239392 H 3.046708 7.462819 -0.264428 H 1.237042 7.553301 -0.401785 H 2.131395 6.129468 -1.085065 H -5.340424 0.754211 2.556108 H -1.241818 -2.231764 2.251430 H -0.949788 -4.071653 3.920347 H -2.623134 -4.492952 5.687363 H -4.673932 -3.080680 5.897618 H -7.116579 -0.340142 4.311409 H -6.427647 -1.546359 5.502984 H -5.571714 1.433530 5.309174 H -5.035916 0.229088 6.547938 H -7.998016 0.983714 6.077875 H -7.305148 0.016000 7.440807 H -7.790390 2.352940 8.144309 H -6.004678 2.019681 8.207456 H -6.698512 2.991105 6.839702 H -4.001982 -2.470967 0.049161 H -5.478066 -4.476261 0.193936 H -7.902143 -4.302792 -0.385608 H -8.850638 -2.111338 -1.087003 H -7.421782 -0.072665 -1.157135 H -2.953460 -0.027516 -2.135011 H -2.077233 0.303735 -4.440975 H 0.112251 -0.693416 -5.122036 H 1.469630 -1.954176 -3.468091 H -4.638903 2.395978 -1.047082 H -4.777085 4.275765 -2.689778 H -2.896569 5.835791 -3.028353 H -0.750560 5.581157 -1.761578 * Best regards, Yi-Wen Dong From owner-chemistry@ccl.net Thu Oct 2 09:22:00 2008 From: "Michel PETITJEAN michel.petitjean*_*cea.fr" To: CCL Subject: CCL: Chirality assignment test cases Message-Id: <-37833-081002084744-9051-SBgfL4AAwvdLnfLZmnNIzQ+/-server.ccl.net> X-Original-From: "Michel PETITJEAN" Content-class: urn:content-classes:message Content-Transfer-Encoding: quoted-printable Content-Type: text/plain; charset="iso-8859-1" Date: Thu, 2 Oct 2008 14:45:03 +0200 MIME-Version: 1.0 Sent to CCL by: "Michel PETITJEAN" [michel.petitjean---cea.fr] =20 Dear Mark, Simple test cases should appear in stereo nomenclature books = (IUPAC,...), and the references cited may contain interesting chiral molecules = exemplifying the rules. Inositols, chiral fullerenes, highly bridged graph-symmetric structures, non-planar graphs structures, etc., would surely be nice test cases. I hope that the CSD contains the connection tables of some of these = molecules. The "known" chirality is an ambiguous concept: apart in a few simple = situations, how can we know if the CIP assignment of chirality is possible, if not by running some CIP flag assignment program ? If the CIP rules are expressed rigorously, the CIP algorithm AND its = input data must be unambiguous, and then the CIP algorithm must be programmable. Assuming that the data and the algorithm are defined, the implementation = can be tested. Invariance of the result upon random renumbering of the connection table = is also a good test. Programming the CIP rules is an exciting project. Prelog himself proposed to revise them many years ago. I wish you good luck. Michel Petitjean DSV/iBiTec-S/SB2SM (CNRS URA 2096) CEA Saclay, bat. 528 91191 Gif-sur-Yvette Cedex, France. Phone: +331 6908 4006 / Fax: +331 6908 4007 E-mail: michel.petitjean*|*cea.fr http://petitjeanmichel.free.fr/itoweb.petitjean.html -------- Message d'origine-------- De: Mark Mackey M.Mackey,+,cresset-bmd.com = [mailto:owner-chemistry*|*ccl.net] Date: mer. 01/10/2008 18:42 =C0: Michel PETITJEAN Objet : CCL: Chirality assignment test cases =20 Hi all. I'm testing some old chirality assignment code (using the Cahn-Ingold-Prelog rules). It would be really useful if there was a data set of test cases with known chirality, ranging from the simple (amino acids) right up to the really nasty ones. Does anyone out these have such a thing? It's mind-bendingly tedious drawing in and assigning test cases by hand... --=20 Dr Mark Mackey Director, Development Cresset BioMolecular Discovery Ltd From owner-chemistry@ccl.net Thu Oct 2 09:56:00 2008 From: "Jozsef Csontos jcsontos.lists : gmail.com" To: CCL Subject: CCL: reguiring about semiempirical ZINDO_2 optimization by ORCA Message-Id: <-37834-081002091813-11758-pU1W81ccLlMQcAjzV1T3fA]^[server.ccl.net> X-Original-From: Jozsef Csontos Content-Transfer-Encoding: 7bit Content-Type: text/plain; charset=UTF-8 Date: Thu, 02 Oct 2008 15:17:15 +0200 MIME-Version: 1.0 Sent to CCL by: Jozsef Csontos [jcsontos.lists . gmail.com] Hi, your method section is confusing (you mixed two different syntaxes, %method with !), I guess, you started a dft optimization with the default functional and basis set (! RKS opt TightSCF). Try this header section: %METHOD METHOD INDO VERSION ZINDO_2 RUNTYP OPT END %SCF CONVERGENCE TIGHTSCF END %OUTPUT PRINTLEVEL SMALLPRINT END Best, Jozsef Yi-Wen Dong typ2469[#]163.com wrote: > Sent to CCL by: "Yi-Wen Dong" [typ2469-*-163.com] > Dear all, > > I am trying to optimize a Zn(II) complex in semiempirical ZINDO_2 > using ORCA program. The input file employed is as follows. It is time-consuming and hard to converge, which is unusual for semiempirical level. I doubt that the input file may not be a good one for semiempirical optimization calculation for Zn(II) complexes. Any comments and example files are welcomed and appreciated for this. Thank you very much. > > > %method > Method INDO > # for Method=INDO > Version ZINDO_2 > end > # > # Test redundant internal optimization > # > ! RKS Opt TightSCF SmallPrint > > * xyz 0 1 > Zn 2.954000 -0.157000 -0.668000 > O 4.690945 -0.089587 0.432732 > O 1.498537 1.061171 0.148638 > N 2.196434 -2.051544 -0.558141 > N 0.507433 -3.562822 -0.243598 > C 5.380947 1.037255 0.524285 > C 4.809895 2.299576 0.217580 > C 5.575389 3.454637 0.290972 > C 6.910942 3.400417 0.691363 > C 7.474211 2.166162 1.021397 > C 6.735879 0.993472 0.938353 > C 1.101041 0.907342 1.388368 > C 1.829318 0.143938 2.350408 > C 1.359739 0.012389 3.639152 > C 0.173906 0.649671 4.046736 > C -0.549987 1.394238 3.130000 > C -0.115916 1.517548 1.804175 > C 0.905729 -2.388045 -0.887044 > C 2.655475 -3.042097 0.336454 > C 3.884068 -3.191040 0.998780 > C 4.017493 -4.269308 1.862877 > C 2.978545 -5.193851 2.063818 > C 1.757462 -5.076204 1.414666 > C 1.595448 -4.019756 0.523551 > C -0.722104 -4.288853 -0.426235 > C -0.585728 -5.501562 -1.356240 > C -1.804299 -6.396679 -1.267086 > C -1.861419 -7.185584 0.019714 > N 3.521611 0.528725 -2.522141 > N 5.150204 1.118086 -4.013387 > N -0.434956 3.373051 0.134776 > C 4.715436 0.193636 -3.061602 > C 3.136915 1.743681 -3.139987 > C 2.010326 2.559213 -2.959615 > C 1.921738 3.707865 -3.735450 > C 2.913314 4.059832 -4.667405 > C 4.040254 3.275313 -4.872268 > C 4.157865 2.117298 -4.094512 > C 0.049483 -1.692096 -1.850073 > C -0.913676 2.252467 0.824714 > C 6.261932 0.944782 -4.907701 > C 5.982988 -0.036642 -6.052342 > C 7.219830 -0.272866 -6.887749 > C 7.025252 -1.406963 -7.863511 > C 0.818332 4.053304 0.320492 > C 0.710465 5.321557 1.177320 > C 1.972027 6.154267 1.078567 > C 2.103469 6.866266 -0.247044 > N -3.581137 -0.508028 2.365975 > N -5.129540 -0.899351 4.003495 > C -4.755988 -0.117094 2.910229 > C -3.139220 -1.608284 3.139637 > C -1.991898 -2.408570 3.041310 > C -1.841759 -3.427814 3.971813 > C -2.791829 -3.666592 4.979507 > C -3.935608 -2.890467 5.107625 > C -4.107806 -1.853985 4.183191 > C -6.203045 -0.612751 4.913830 > C -5.894292 0.528627 5.890346 > C -7.098114 0.866792 6.738811 > C -6.884805 2.133539 7.530083 > Zn -3.073751 0.013788 0.412789 > O -4.866505 -0.031152 -0.574219 > O -1.655230 -1.356749 -0.234549 > N -2.202013 1.941951 0.464744 > C -5.612927 -1.127092 -0.538990 > C -5.081833 -2.389822 -0.169979 > C -5.902664 -3.507714 -0.109483 > C -7.256914 -3.417179 -0.435013 > C -7.784020 -2.185402 -0.826191 > C -6.985983 -1.042334 -0.876154 > C -1.205238 -1.150034 -1.448450 > C -1.965331 -0.435377 -2.427318 > C -1.486148 -0.267259 -3.708079 > C -0.251523 -0.816533 -4.094064 > C 0.507562 -1.511890 -3.165420 > C -2.591313 2.918844 -0.480332 > C -3.786553 3.081326 -1.197545 > C -3.856082 4.131557 -2.104293 > C -2.783631 5.017983 -2.300332 > C -1.589074 4.889038 -1.605212 > C -1.482468 3.825989 -0.690780 > H 3.741640 2.348372 -0.059396 > H 5.120709 4.423748 0.036044 > H 7.513317 4.315208 0.748527 > H 8.525947 2.119316 1.341944 > H 7.204647 0.027111 1.173888 > H 2.789126 -0.313062 2.043982 > H 1.921174 -0.596664 4.364639 > H -0.180818 0.554826 5.080490 > H -1.482536 1.888007 3.444493 > H 4.707446 -2.473216 0.838109 > H 4.964269 -4.407479 2.407255 > H 3.141180 -6.033239 2.757166 > H 0.944738 -5.797928 1.572179 > H -1.072433 -4.635409 0.587333 > H -1.494852 -3.582074 -0.848347 > H -0.467692 -5.146913 -2.412817 > H 0.330609 -6.089292 -1.084043 > H -1.786302 -7.114190 -2.129409 > H -2.729901 -5.769556 -1.364982 > H -2.776041 -7.825204 0.031501 > H -0.960599 -7.839206 0.109465 > H -1.894582 -6.497903 0.898304 > H 5.271211 -0.729261 -2.803935 > H 1.228969 2.296172 -2.225422 > H 1.046991 4.366910 -3.616579 > H 2.792069 4.985290 -5.251643 > H 4.810130 3.555628 -5.603227 > H 7.142497 0.569587 -4.311356 > H 6.526276 1.949195 -5.344140 > H 5.621610 -1.009487 -5.623764 > H 5.159911 0.372049 -6.696152 > H 8.086464 -0.502834 -6.212171 > H 7.470862 0.666142 -7.448754 > H 7.955134 -1.553435 -8.463042 > H 6.179235 -1.178121 -8.555087 > H 6.795532 -2.351750 -7.314580 > H 1.216900 4.325465 -0.698871 > H 1.543572 3.337571 0.807594 > H 0.543455 5.033033 2.247332 > H -0.168162 5.933726 0.842115 > H 1.962283 6.919352 1.899078 > H 2.864336 5.492087 1.239392 > H 3.046708 7.462819 -0.264428 > H 1.237042 7.553301 -0.401785 > H 2.131395 6.129468 -1.085065 > H -5.340424 0.754211 2.556108 > H -1.241818 -2.231764 2.251430 > H -0.949788 -4.071653 3.920347 > H -2.623134 -4.492952 5.687363 > H -4.673932 -3.080680 5.897618 > H -7.116579 -0.340142 4.311409 > H -6.427647 -1.546359 5.502984 > H -5.571714 1.433530 5.309174 > H -5.035916 0.229088 6.547938 > H -7.998016 0.983714 6.077875 > H -7.305148 0.016000 7.440807 > H -7.790390 2.352940 8.144309 > H -6.004678 2.019681 8.207456 > H -6.698512 2.991105 6.839702 > H -4.001982 -2.470967 0.049161 > H -5.478066 -4.476261 0.193936 > H -7.902143 -4.302792 -0.385608 > H -8.850638 -2.111338 -1.087003 > H -7.421782 -0.072665 -1.157135 > H -2.953460 -0.027516 -2.135011 > H -2.077233 0.303735 -4.440975 > H 0.112251 -0.693416 -5.122036 > H 1.469630 -1.954176 -3.468091 > H -4.638903 2.395978 -1.047082 > H -4.777085 4.275765 -2.689778 > H -2.896569 5.835791 -3.028353 > H -0.750560 5.581157 -1.761578 > * > > > Best regards, > Yi-Wen Dong> > > > From owner-chemistry@ccl.net Thu Oct 2 21:52:01 2008 From: "Yi-Wen Dong typ2469|163.com" To: CCL Subject: CCL: reguiring about semiempirical ZINDO_2 optimization by ORCA Message-Id: <-37835-081002214951-26343-PtYGyDXgQnnqq+WwESD/UA-*-server.ccl.net> X-Original-From: "Yi-Wen Dong" Date: Thu, 2 Oct 2008 21:49:47 -0400 Sent to CCL by: "Yi-Wen Dong" [typ2469===163.com] Dear Jozsef, Thank you for yor help. I am a newcomer for ORCA program and not familar with it. I follow your description to reproduce the semiempirical calculation input. However it did not work too. The new input file is as follows. Would you like to give a whole input file as example for this work in semiempirical ZINDO_2 level? Comments and suggestions from others are also welcomed and highly appreciated. Thanks very much! Best regards, Prof. Yi-Wen Dong # %METHOD METHOD INDO VERSION ZINDO_2 RUNTYP OPT END # %scf convergence tightscf end # %OUTPUT PRINTLEVEL SMALLPRINT END * xyz 0 1 Zn 2.954000 -0.157000 -0.668000 O 4.690945 -0.089587 0.432732 O 1.498537 1.061171 0.148638 N 2.196434 -2.051544 -0.558141 N 0.507433 -3.562822 -0.243598 C 5.380947 1.037255 0.524285 C 4.809895 2.299576 0.217580 C 5.575389 3.454637 0.290972 C 6.910942 3.400417 0.691363 C 7.474211 2.166162 1.021397 C 6.735879 0.993472 0.938353 C 1.101041 0.907342 1.388368 C 1.829318 0.143938 2.350408 C 1.359739 0.012389 3.639152 C 0.173906 0.649671 4.046736 C -0.549987 1.394238 3.130000 C -0.115916 1.517548 1.804175 C 0.905729 -2.388045 -0.887044 C 2.655475 -3.042097 0.336454 C 3.884068 -3.191040 0.998780 C 4.017493 -4.269308 1.862877 C 2.978545 -5.193851 2.063818 C 1.757462 -5.076204 1.414666 C 1.595448 -4.019756 0.523551 C -0.722104 -4.288853 -0.426235 C -0.585728 -5.501562 -1.356240 C -1.804299 -6.396679 -1.267086 C -1.861419 -7.185584 0.019714 N 3.521611 0.528725 -2.522141 N 5.150204 1.118086 -4.013387 N -0.434956 3.373051 0.134776 C 4.715436 0.193636 -3.061602 C 3.136915 1.743681 -3.139987 C 2.010326 2.559213 -2.959615 C 1.921738 3.707865 -3.735450 C 2.913314 4.059832 -4.667405 C 4.040254 3.275313 -4.872268 C 4.157865 2.117298 -4.094512 C 0.049483 -1.692096 -1.850073 C -0.913676 2.252467 0.824714 C 6.261932 0.944782 -4.907701 C 5.982988 -0.036642 -6.052342 C 7.219830 -0.272866 -6.887749 C 7.025252 -1.406963 -7.863511 C 0.818332 4.053304 0.320492 C 0.710465 5.321557 1.177320 C 1.972027 6.154267 1.078567 C 2.103469 6.866266 -0.247044 N -3.581137 -0.508028 2.365975 N -5.129540 -0.899351 4.003495 C -4.755988 -0.117094 2.910229 C -3.139220 -1.608284 3.139637 C -1.991898 -2.408570 3.041310 C -1.841759 -3.427814 3.971813 C -2.791829 -3.666592 4.979507 C -3.935608 -2.890467 5.107625 C -4.107806 -1.853985 4.183191 C -6.203045 -0.612751 4.913830 C -5.894292 0.528627 5.890346 C -7.098114 0.866792 6.738811 C -6.884805 2.133539 7.530083 Zn -3.073751 0.013788 0.412789 O -4.866505 -0.031152 -0.574219 O -1.655230 -1.356749 -0.234549 N -2.202013 1.941951 0.464744 C -5.612927 -1.127092 -0.538990 C -5.081833 -2.389822 -0.169979 C -5.902664 -3.507714 -0.109483 C -7.256914 -3.417179 -0.435013 C -7.784020 -2.185402 -0.826191 C -6.985983 -1.042334 -0.876154 C -1.205238 -1.150034 -1.448450 C -1.965331 -0.435377 -2.427318 C -1.486148 -0.267259 -3.708079 C -0.251523 -0.816533 -4.094064 C 0.507562 -1.511890 -3.165420 C -2.591313 2.918844 -0.480332 C -3.786553 3.081326 -1.197545 C -3.856082 4.131557 -2.104293 C -2.783631 5.017983 -2.300332 C -1.589074 4.889038 -1.605212 C -1.482468 3.825989 -0.690780 H 3.741640 2.348372 -0.059396 H 5.120709 4.423748 0.036044 H 7.513317 4.315208 0.748527 H 8.525947 2.119316 1.341944 H 7.204647 0.027111 1.173888 H 2.789126 -0.313062 2.043982 H 1.921174 -0.596664 4.364639 H -0.180818 0.554826 5.080490 H -1.482536 1.888007 3.444493 H 4.707446 -2.473216 0.838109 H 4.964269 -4.407479 2.407255 H 3.141180 -6.033239 2.757166 H 0.944738 -5.797928 1.572179 H -1.072433 -4.635409 0.587333 H -1.494852 -3.582074 -0.848347 H -0.467692 -5.146913 -2.412817 H 0.330609 -6.089292 -1.084043 H -1.786302 -7.114190 -2.129409 H -2.729901 -5.769556 -1.364982 H -2.776041 -7.825204 0.031501 H -0.960599 -7.839206 0.109465 H -1.894582 -6.497903 0.898304 H 5.271211 -0.729261 -2.803935 H 1.228969 2.296172 -2.225422 H 1.046991 4.366910 -3.616579 H 2.792069 4.985290 -5.251643 H 4.810130 3.555628 -5.603227 H 7.142497 0.569587 -4.311356 H 6.526276 1.949195 -5.344140 H 5.621610 -1.009487 -5.623764 H 5.159911 0.372049 -6.696152 H 8.086464 -0.502834 -6.212171 H 7.470862 0.666142 -7.448754 H 7.955134 -1.553435 -8.463042 H 6.179235 -1.178121 -8.555087 H 6.795532 -2.351750 -7.314580 H 1.216900 4.325465 -0.698871 H 1.543572 3.337571 0.807594 H 0.543455 5.033033 2.247332 H -0.168162 5.933726 0.842115 H 1.962283 6.919352 1.899078 H 2.864336 5.492087 1.239392 H 3.046708 7.462819 -0.264428 H 1.237042 7.553301 -0.401785 H 2.131395 6.129468 -1.085065 H -5.340424 0.754211 2.556108 H -1.241818 -2.231764 2.251430 H -0.949788 -4.071653 3.920347 H -2.623134 -4.492952 5.687363 H -4.673932 -3.080680 5.897618 H -7.116579 -0.340142 4.311409 H -6.427647 -1.546359 5.502984 H -5.571714 1.433530 5.309174 H -5.035916 0.229088 6.547938 H -7.998016 0.983714 6.077875 H -7.305148 0.016000 7.440807 H -7.790390 2.352940 8.144309 H -6.004678 2.019681 8.207456 H -6.698512 2.991105 6.839702 H -4.001982 -2.470967 0.049161 H -5.478066 -4.476261 0.193936 H -7.902143 -4.302792 -0.385608 H -8.850638 -2.111338 -1.087003 H -7.421782 -0.072665 -1.157135 H -2.953460 -0.027516 -2.135011 H -2.077233 0.303735 -4.440975 H 0.112251 -0.693416 -5.122036 H 1.469630 -1.954176 -3.468091 H -4.638903 2.395978 -1.047082 H -4.777085 4.275765 -2.689778 H -2.896569 5.835791 -3.028353 H -0.750560 5.581157 -1.761578 *