!BIOSYM archive 3 PBC=ON !DATE Nov 15 02:01:58 2002 PBC 26.0064 8.6520 4.9952 90.0000 90.0000 90.0000 S1 16.732388459 .658867419 3.470454662 BENZ 1 ? S .000 S2 16.732441473 4.985774128 .971248825 BENZ 1 ? S .000 C3 15.696867538 6.523032024 .996503008 METH 1B ? C .000 H4 16.351541274 7.401024454 .993714871 METH 1B ? H .000 H5 15.151971757 6.523915869 1.980566378 METH 1B ? H .000 C6 15.694727118 2.194825753 3.493907920 METH 1C ? C .000 H7 16.349718977 3.072328871 3.489649614 METH 1C ? H .000 H8 15.149252711 2.197552250 4.477657430 METH 1C ? H .000 C9 14.752575423 2.169554577 2.305859226 METH 1D ? C .000 C10 13.725538510 3.311768004 2.303167839 METH 1D ? C .000 C11 12.747880094 3.251492023 1.144675763 METH 1D ? C .000 C12 11.682603100 4.356554776 1.151977922 METH 1D ? C .000 C13 10.705028521 4.280108077 -.006198662 METH 1D ? C .000 C14 9.634118601 5.380096514 -.006838878 METH 1D h C .000 C15 8.654241327 5.297751599 -1.162293470 METH 1D h C .000 C16 7.567994868 6.382295208 -1.148205713 METH 1D h C .000 C17 6.583987852 6.286034054 -2.296452611 METH 1D h C .000 C18 5.485369377 7.356674485 -2.289910989 METH 1D h C .000 C19 4.525973692 7.250714260 -3.456999488 METH 1D h C .000 H20 3.777354863 8.053515053 -3.448147726 METH 1D h H .000 H21 5.062208825 7.321432464 -4.446549060 METH 1D h H .000 H22 3.995252780 6.288625106 -3.461325286 METH 1D h H .000 H23 4.911431579 7.278646394 -1.317936161 METH 1D h H .000 H24 5.949372890 8.352632946 -2.271091349 METH 1D h H .000 H25 7.141716959 6.365434090 -3.276570131 METH 1D h H .000 H26 6.119059770 5.289437821 -2.310870903 METH 1D h H .000 H27 7.014955969 6.315724264 -.165092785 METH 1D h H .000 H28 8.041639907 7.374357570 -1.143560564 METH 1D h H .000 H29 9.213932793 5.369641142 -2.141569774 METH 1D h H .000 H30 8.179177355 4.306313548 -1.179381317 METH 1D h H .000 H31 9.069593638 5.326292605 .970312350 METH 1D h H .000 H32 10.120572203 6.365676787 .000586034 METH 1D h H .000 H33 11.269712300 4.335893006 -.982907070 METH 1D ? H .000 H34 10.215661799 3.295820634 -.017379337 METH 1D ? H .000 H35 11.118069075 4.296817805 2.128443160 METH 1D ? H .000 H36 12.171125240 5.340949636 1.166565958 METH 1D ? H .000 H37 13.313366607 3.311931879 .169401932 METH 1D ? H .000 H38 12.253312037 2.269893274 1.125760561 METH 1D ? H .000 H39 13.158838291 3.278602267 3.279529890 METH 1D ? H .000 H40 14.258349613 4.271947489 2.304552248 METH 1D ? H .000 H41 15.369234326 2.218725894 1.364627525 METH 1D ? H .000 H42 14.230940689 1.203408176 2.269037073 METH 1D ? H .000 C43 14.754652670 6.498673930 -.191417133 METH 1E ? C .000 C44 13.725956350 7.638808916 -.192777865 METH 1E ? C .000 C45 12.747958353 7.577866544 -1.350709418 METH 1E ? C .000 C46 11.682050827 8.682265024 -1.342336664 METH 1E ? C .000 C47 10.703756569 8.605545249 -2.499651480 METH 1E ? C .000 C48 9.631834611 9.704486588 -2.498297412 METH 1E h C .000 C49 8.651067517 9.621393882 -3.652772136 METH 1E h C .000 C50 7.565070447 10.706228511 -3.638424877 METH 1E h C .000 C51 6.580807249 10.611025977 -4.786620971 METH 1E h C .000 C52 5.482911889 11.682623773 -4.780306382 METH 1E h C .000 C53 4.523638121 11.577580294 -5.947559491 METH 1E h C .000 H54 3.776142683 12.381354270 -5.939099896 METH 1E h H .000 H55 5.059967526 11.647512134 -6.937032424 METH 1E h H .000 H56 3.991599345 10.616306129 -5.951892778 METH 1E h H .000 H57 4.908830406 11.604602653 -3.808477420 METH 1E h H .000 H58 5.947189138 12.678475381 -4.761596719 METH 1E h H .000 H59 7.138340511 10.689642605 -5.767031925 METH 1E h H .000 H60 6.114790045 9.614949410 -4.800758482 METH 1E h H .000 H61 7.012140412 10.639144725 -2.655145504 METH 1E h H .000 H62 8.039143396 11.698059851 -3.633673209 METH 1E h H .000 H63 9.210461985 9.692792466 -4.632276110 METH 1E h H .000 H64 8.175772648 8.630034788 -3.669280843 METH 1E h H .000 H65 9.068494811 9.650117754 -1.520348599 METH 1E h H .000 H66 10.117315449 10.690523947 -2.491104510 METH 1E h H .000 H67 11.267252666 8.660868198 -3.477317173 METH 1E ? H .000 H68 10.214824921 7.621131123 -2.510052335 METH 1E ? H .000 H69 11.117768400 8.620714156 -.365905707 METH 1E ? H .000 H70 12.169567858 9.667202885 -1.326539012 METH 1E ? H .000 H71 13.312847714 7.638665537 -2.326313231 METH 1E ? H .000 H72 12.253954466 6.595944917 -1.369673740 METH 1E ? H .000 H73 13.159415800 7.604560039 .783593618 METH 1E ? H .000 H74 14.257172641 8.599680307 -.191327983 METH 1E ? H .000 H75 15.371923373 6.550191861 -1.131901674 METH 1E ? H .000 H76 14.234591173 5.531905244 -.229412602 METH 1E ? H .000 AU77 19.000000000 .000000000 .000000000 BENZ 1 ? Au 1.001 AU78 19.000000000 1.442000031 2.497600079 BENZ 1 ? Au 1.001 AU79 21.354700089 1.442000031 4.162665844 BENZ 1 ? Au 1.001 AU80 21.354700089 .000000000 1.665066004 BENZ 1 ? Au 1.001 AU81 23.709499359 .000000000 3.330132961 BENZ 1 ? Au 1.001 AU82 23.709499359 1.442000031 .832533002 BENZ 1 ? Au 1.001 AU83 19.000000000 2.884000063 .000000000 BENZ 1 ? Au 1.001 AU84 19.000000000 4.326000214 2.497600079 BENZ 1 ? Au 1.001 AU85 21.354700089 4.326000214 4.162665844 BENZ 1 ? Au 1.001 AU86 21.354700089 2.884000063 1.665066004 BENZ 1 ? Au 1.001 AU87 23.709499359 2.884000063 3.330132961 BENZ 1 ? Au 1.001 AU88 23.709499359 4.326000214 .832533002 BENZ 1 ? Au 1.001 AU89 19.000000000 5.768000126 .000000000 BENZ 1 ? Au 1.001 AU90 19.000000000 7.210000038 2.497600079 BENZ 1 ? Au 1.001 AU91 21.354700089 7.210000038 4.162665844 BENZ 1 ? Au 1.001 AU92 21.354700089 5.768000126 1.665066004 BENZ 1 ? Au 1.001 AU93 23.709499359 5.768000126 3.330132961 BENZ 1 ? Au 1.001 AU94 23.709499359 7.210000038 .832533002 BENZ 1 ? Au 1.001 end end