2 H2 H 0.00000 0.00000 0.37118 H 0.00000 0.00000 -0.37118 5 Methane C 0.00000 0.00000 0.00000 H 0.63089 0.63089 0.63089 H -0.63089 -0.63089 0.63089 H -0.63089 0.63089 -0.63089 H 0.63089 -0.63089 -0.63089 8 Ethane C 0.00000 0.00000 0.76664 H 0.51050 0.88456 1.16369 H -1.02130 -0.00018 1.16369 H 0.51081 -0.88438 1.16369 C 0.00000 0.00000 -0.76664 H 1.02130 -0.00018 -1.16369 H -0.51081 -0.88438 -1.16369 H -0.51050 0.88456 -1.16369 14 Butane C -1.96293 0.12130 -0.00000 H -2.10681 0.75272 -0.88520 H -2.10685 0.75261 0.88526 H -2.75125 -0.63986 -0.00007 C -0.56767 -0.51680 0.00000 H -0.46206 -1.16805 0.87920 H -0.46206 -1.16804 -0.87920 C 0.56767 0.51680 0.00000 H 0.46206 1.16804 0.87920 H 0.46206 1.16805 -0.87919 C 1.96293 -0.12130 -0.00000 H 2.10683 -0.75267 -0.88523 H 2.75125 0.63986 -0.00001 H 2.10683 -0.75266 0.88523 17 2M_Butane C 1.74321 -0.81921 -0.01049 H 1.64992 -1.85293 -0.36349 H 1.91761 -0.84922 1.07294 H 2.63150 -0.37995 -0.47931 C 0.48136 -0.00292 -0.33393 H 0.34642 -0.00398 -1.42668 C -0.76239 -0.66688 0.29166 H -0.66132 -0.64504 1.38690 H -0.77015 -1.72756 0.00491 C -2.10021 -0.03322 -0.11411 H -2.21892 -0.03227 -1.20464 H -2.94153 -0.59077 0.31209 H -2.18303 1.00270 0.23206 C 0.65607 1.45478 0.12266 H -0.19911 2.07888 -0.15761 H 0.76794 1.50605 1.21375 H 1.55247 1.89877 -0.32564 23 R_3M_Hexane C 3.33548 -0.41711 0.04388 H 3.35269 -1.46671 -0.27343 H 3.46449 -0.39755 1.13276 H 4.20065 0.08347 -0.40480 C 2.02112 0.26066 -0.36691 H 2.05354 1.31643 -0.06984 H 1.93006 0.24854 -1.46228 C 0.78977 -0.42320 0.24738 H 0.84938 -0.36099 1.34508 H 0.82711 -1.49415 -0.00115 C -0.57250 0.13686 -0.21285 H -0.59074 0.10751 -1.31451 C -1.71255 -0.77081 0.29624 H -1.74134 -0.72253 1.39474 H -1.46606 -1.81074 0.04096 C -3.10092 -0.43989 -0.26897 H -3.09382 -0.46620 -1.36559 H -3.84506 -1.16590 0.07685 H -3.44404 0.55351 0.03947 C -0.76767 1.59666 0.23042 H -1.72408 1.99990 -0.11832 H -0.75111 1.67013 1.32607 H 0.02196 2.24624 -0.16118 26 2M_Heptane C 3.38521 -0.99199 -0.01414 H 3.18870 -1.96838 -0.47240 H 3.47842 -1.14306 1.06911 H 4.35164 -0.63140 -0.38535 C 2.25963 0.00719 -0.32794 H 2.20300 0.12126 -1.42152 C 0.90333 -0.54442 0.15688 H 0.92694 -0.63019 1.25427 H 0.78713 -1.56827 -0.22788 C -0.32452 0.27783 -0.26325 H -0.31682 0.40711 -1.35575 H -0.26857 1.28626 0.16842 C -1.65154 -0.37035 0.15901 H -1.65743 -0.50760 1.25037 H -1.71897 -1.37786 -0.27730 C -2.88687 0.44279 -0.25455 H -2.87906 0.58160 -1.34462 H -2.82101 1.44809 0.18442 C -4.20717 -0.21469 0.16799 H -4.25500 -0.33727 1.25671 H -5.06991 0.38660 -0.13953 H -4.31377 -1.20869 -0.28287 C 2.58137 1.38340 0.27798 H 1.83067 2.13461 0.01114 H 2.62290 1.32214 1.37352 H 3.55455 1.74647 -0.07260 32 2M_Nonane C 3.63193 -0.31659 -0.61433 C 3.11229 0.46700 0.60137 H 3.79702 1.30445 0.79658 C 1.68523 1.02178 0.44428 H 1.64630 1.67326 -0.44134 H 1.45935 1.66379 1.30723 C 0.59078 -0.05103 0.33148 H 0.66204 -0.73226 1.19260 H 0.75858 -0.66562 -0.56335 C -0.82536 0.54198 0.27067 H -0.88283 1.23723 -0.57775 H -1.00544 1.14158 1.17534 C -1.91938 -0.52948 0.14835 H -1.79440 -1.25385 0.96662 C -3.36543 0.00587 0.18774 H -3.47866 0.59505 1.11085 C -4.36650 -1.15943 0.24445 H -4.17777 -1.80319 1.11151 H -5.39785 -0.79387 0.31146 H -4.29004 -1.78052 -0.65741 H -1.77480 -1.09407 -0.78570 C -3.68077 0.92425 -1.00469 H -3.02944 1.80423 -1.02951 H -3.55319 0.38335 -1.95171 H -4.71710 1.27898 -0.96034 C 5.08626 -0.77523 -0.44334 H 5.43659 -1.33089 -1.32023 H 5.75479 0.08223 -0.29991 H 2.99607 -1.19309 -0.79327 H 3.15509 -0.17781 1.49174 H 3.54920 0.31467 -1.51054 H 5.19210 -1.42834 0.43130 35 2M_Decane C 3.11884 -0.22552 0.72078 C 2.59089 -0.69796 -0.64416 H 3.22208 -1.52717 -0.99479 C 1.12503 -1.16815 -0.62153 H 1.01431 -1.96702 0.12670 H 0.88358 -1.62139 -1.59328 C 0.10334 -0.05765 -0.33044 H 0.23217 0.75257 -1.06351 H 0.30025 0.38415 0.65584 C -1.35004 -0.55394 -0.37170 H -1.46639 -1.37005 0.35409 H -1.55709 -0.98749 -1.36146 C -2.37126 0.55668 -0.08219 H -2.19842 1.38453 -0.78537 C -3.84996 0.12986 -0.18470 H -4.00282 -0.31164 -1.18158 C -4.76981 1.35587 -0.06371 H -4.53973 2.10336 -0.83193 H -5.82369 1.07323 -0.16999 H -4.64975 1.83506 0.91664 H -2.18940 0.96578 0.92372 C -4.22783 -0.92633 0.86708 H -3.63874 -1.84305 0.75912 H -4.06329 -0.53669 1.88037 H -5.28619 -1.19922 0.78263 C 4.62494 0.09321 0.73650 H 4.93239 0.28843 1.77229 H 5.18400 -0.79550 0.41094 C 5.02177 1.29343 -0.13520 H 4.47268 2.19416 0.16595 H 6.09218 1.50839 -0.04364 H 4.81085 1.11292 -1.19484 H 2.56368 0.66380 1.04970 H 2.69614 0.10550 -1.38616 H 2.91563 -1.00972 1.46418 35 R_3M_Decane C 4.78556 0.40317 -0.30238 H 4.78304 1.40959 0.13876 H 4.75086 0.54420 -1.39164 C 3.52494 -0.34884 0.14907 H 3.52924 -1.35758 -0.28950 H 3.55789 -0.48810 1.23971 C 2.21913 0.36345 -0.23228 H 2.21587 1.37317 0.20368 H 2.18612 0.49937 -1.32324 C 0.96002 -0.38905 0.22240 H 0.98735 -0.51473 1.31469 H 0.96985 -1.40294 -0.20372 C -0.34780 0.31288 -0.17410 H -0.38016 0.42506 -1.26805 H -0.34603 1.32916 0.24196 C -1.59769 -0.44909 0.29348 H -1.60284 -0.49933 1.39320 H -1.52422 -1.48812 -0.05996 C -2.94388 0.13293 -0.18673 H -2.90462 0.20257 -1.28594 C -4.09150 -0.83257 0.17905 H -4.17844 -0.88124 1.27454 H -3.81202 -1.84242 -0.15180 C -5.45492 -0.47449 -0.42863 H -5.39084 -0.40488 -1.52148 H -6.20145 -1.23908 -0.18667 H -5.83326 0.48287 -0.05443 C 6.08414 -0.31976 0.07871 H 6.96575 0.23819 -0.25582 H 6.15985 -0.44603 1.16544 H 6.12658 -1.31713 -0.37516 C -3.18860 1.54423 0.37326 H -3.22978 1.51990 1.47040 H -2.39202 2.23676 0.08247 H -4.13317 1.96356 0.01142 38 S_28M_Decane C -4.49880 -1.43731 0.03661 H -4.23070 -2.40171 -0.41020 H -4.60774 -1.58906 1.11851 C -3.41950 -0.38081 -0.25570 H -3.35684 -0.25197 -1.34851 C -2.04659 -0.88880 0.23499 H -1.91203 -1.91901 -0.12585 H -2.06087 -0.95056 1.33404 C -0.83413 -0.05823 -0.21454 H -0.88969 0.95550 0.20441 H -0.86030 0.05630 -1.30836 C 0.50401 -0.69301 0.19377 H 0.57030 -1.70367 -0.23511 H 0.52666 -0.82108 1.28586 C 1.72851 0.12401 -0.24530 H 1.66395 1.12798 0.19545 H 1.69967 0.26157 -1.33642 C 3.05843 -0.53938 0.14396 H 3.07027 -1.56196 -0.26081 C 4.32459 0.19347 -0.34500 H 4.23362 0.32884 -1.43381 C 5.57361 -0.66230 -0.07740 H 5.49599 -1.64221 -0.56287 H 6.47955 -0.17011 -0.45009 H 5.70394 -0.83107 0.99944 C -3.78047 0.98786 0.35953 H -2.94379 1.68080 0.20660 H -3.88660 0.86699 1.44804 C -5.05277 1.62984 -0.21251 H -4.97870 1.74252 -1.30114 H -5.94585 1.03335 0.00191 H -5.21214 2.62587 0.21527 H -5.47661 -1.14756 -0.36180 H 3.10869 -0.64269 1.23893 C 4.48105 1.58191 0.29675 H 3.63839 2.24080 0.06205 H 4.54792 1.49559 1.38930 H 5.39542 2.07309 -0.05586 21 1E_4M_Hexene C -1.94054 -0.49652 0.27298 C -0.96282 0.63464 0.45562 H -1.70154 -1.44026 0.76385 C -3.06735 -0.41486 -0.44686 C 0.42002 0.41336 -0.21288 H -1.40456 1.55396 0.05013 H -0.79801 0.80818 1.53069 H -3.73987 -1.26138 -0.55489 H -3.35498 0.50708 -0.94882 C 1.24304 1.70913 -0.12385 H 0.23905 0.19075 -1.27518 C 1.16652 -0.78747 0.40415 H 0.69338 2.55113 -0.56008 H 1.46246 1.95824 0.92267 H 2.19605 1.62444 -0.65597 H 0.51105 -1.66691 0.37741 H 1.35967 -0.57550 1.46645 C 2.48522 -1.14506 -0.29647 H 2.32147 -1.34007 -1.36330 H 3.22521 -0.34231 -0.21206 H 2.92604 -2.04664 0.14293 24 1E_6M_Heptene C -3.01844 0.35935 0.20373 C -4.05897 -0.12307 -0.48729 H -3.05261 1.39059 0.56018 C -1.76319 -0.40712 0.52452 H -4.93650 0.48227 -0.69699 H -4.06625 -1.14451 -0.86268 H -1.86408 -1.44267 0.17485 H -1.63243 -0.45042 1.61655 C -0.50003 0.22902 -0.09248 H -0.42733 1.27198 0.24292 H -0.61363 0.25889 -1.18473 C 0.78128 -0.53522 0.27283 H 0.65240 -1.59070 -0.00814 C 2.06818 -0.00674 -0.39339 H 0.91497 -0.52242 1.36563 H 1.90203 0.00218 -1.48152 C 3.24547 -0.95149 -0.10165 C 2.40857 1.42623 0.04838 H 3.03238 -1.97018 -0.44623 H 4.16082 -0.60981 -0.59867 H 3.44748 -0.99757 0.97633 H 1.61775 2.13585 -0.21630 H 2.55214 1.47072 1.13600 H 3.33553 1.77001 -0.42499 30 C2E_8M_Nonene C 3.14275 0.57227 -0.69932 C 4.26815 -0.08915 -0.37872 H 3.10723 1.05533 -1.67744 C 1.88968 0.71812 0.12410 C 4.56364 -0.83614 0.89421 H 5.07402 -0.09327 -1.11355 H 1.67782 1.78903 0.26469 H 2.02502 0.29412 1.12586 C 0.66290 0.06368 -0.54552 H 5.43620 -0.40576 1.40334 H 3.72512 -0.82550 1.59537 H 4.81116 -1.88386 0.67874 H 0.85276 -1.01145 -0.66552 H 0.54430 0.47145 -1.55958 C -0.63729 0.27664 0.24356 H -0.80901 1.35512 0.36085 H -0.51727 -0.13075 1.25845 C -1.85448 -0.38166 -0.42371 H -1.63432 -1.44764 -0.58046 C -3.17467 -0.26598 0.36566 H -2.00030 0.05192 -1.42520 H -2.99648 -0.66486 1.37622 C -4.26897 -1.12100 -0.29403 C -3.64633 1.19097 0.50499 H -3.96274 -2.17107 -0.36772 H -5.20338 -1.07944 0.27779 H -4.48236 -0.76195 -1.30920 H -2.91497 1.81108 1.03396 H -3.81500 1.63737 -0.48384 H -4.59021 1.24356 1.05993 30 T2E_8M_Nonene C -5.44797 -0.56355 0.09752 H -5.66136 -1.57775 -0.26532 H -5.46894 -0.58111 1.19189 C -4.12274 -0.07113 -0.41687 H -4.01307 -0.02155 -1.50232 C -3.08999 0.30665 0.35090 H -3.19701 0.25577 1.43739 C -1.75795 0.78595 -0.16256 H -1.56016 1.79900 0.22023 H -1.79116 0.86271 -1.25729 C -0.58847 -0.12910 0.25499 H -0.76751 -1.13877 -0.13861 H -0.57449 -0.22163 1.35049 C 0.77698 0.38101 -0.22915 H 0.93836 1.39411 0.16346 H 0.76184 0.47148 -1.32545 C 1.93709 -0.53655 0.18593 H 1.72095 -1.55598 -0.16524 C 3.32307 -0.11955 -0.34776 H 3.24780 -0.03268 -1.44267 C 4.36650 -1.20291 -0.02951 H 4.07537 -2.17194 -0.45146 H 5.34985 -0.93804 -0.43541 H 4.47581 -1.32881 1.05542 H -6.27056 0.07533 -0.25041 H 1.98210 -0.59349 1.28449 C 3.77837 1.24000 0.20786 H 3.09261 2.04784 -0.06848 H 3.83789 1.20785 1.30377 H 4.77225 1.50276 -0.17256 33 T3E_9M_Decene C 3.55521 0.48272 -0.23061 C 2.52356 0.61033 0.61744 H 2.66249 0.31430 1.66035 C 1.15428 1.11728 0.24882 H 1.15235 1.44435 -0.79920 H 0.91330 2.00218 0.85782 C 0.04850 0.06324 0.46259 H 0.06722 -0.27402 1.50890 H 0.27499 -0.81912 -0.15113 C -1.35492 0.58491 0.12038 H -1.36238 0.92715 -0.92321 H -1.57439 1.46819 0.73852 C -2.45120 -0.46935 0.33641 H -2.38523 -0.83709 1.37077 C -3.89138 0.02232 0.08379 H -4.05694 0.91227 0.71039 C -4.90471 -1.05205 0.51120 H -4.77714 -1.32162 1.56616 H -5.93486 -0.70372 0.37244 H -4.77715 -1.96446 -0.08567 H -2.25414 -1.33755 -0.31109 C -4.12333 0.42192 -1.38278 H -3.46595 1.24019 -1.69497 H -3.93860 -0.43188 -2.04799 H -5.15799 0.74868 -1.53884 C 4.91566 -0.05439 0.13031 H 5.67739 0.71109 -0.07869 H 4.95622 -0.25519 1.20798 C 5.27414 -1.33201 -0.65244 H 5.25005 -1.14989 -1.73322 H 6.27907 -1.68318 -0.39279 H 4.56149 -2.13393 -0.43211 H 3.41530 0.77366 -1.27498 33 T2E_8M_Decene C 4.64327 -0.20933 0.46015 C 3.64715 0.28163 -0.29184 C 2.32257 0.76816 0.23391 H 2.32906 0.74061 1.33147 H 2.17706 1.82023 -0.05577 C 1.12858 -0.05212 -0.29623 H 1.25676 -1.10157 0.00149 H 1.14007 -0.03836 -1.39558 C -0.22777 0.46730 0.20355 H -0.33105 1.52233 -0.08353 H -0.24330 0.44134 1.30326 C -1.41236 -0.34703 -0.33902 H -1.24445 -1.40775 -0.10209 H -1.42811 -0.27707 -1.43754 C -2.79731 0.06018 0.20738 C -3.86418 -0.95015 -0.26634 H -3.49883 -1.96426 -0.05377 H -3.95801 -0.87996 -1.36011 C -5.24657 -0.77798 0.37910 H -5.70381 0.18256 0.11901 H -5.93094 -1.56739 0.04919 H -5.17793 -0.83145 1.47256 C 5.96042 -0.70832 -0.06847 H 6.12264 -1.76025 0.20168 H 6.00965 -0.62459 -1.15888 H 6.79892 -0.14076 0.35658 C -3.16565 1.50041 -0.18655 H -2.43525 2.22257 0.19251 H -3.20300 1.60125 -1.27948 H -4.14434 1.78865 0.21085 H -2.75214 0.00616 1.30721 H 4.50745 -0.25555 1.54277 H 3.78059 0.32671 -1.37565 36 C3E_39M_Decene C 4.50036 -1.40584 -0.42831 H 4.31231 -2.39674 -0.00427 H 4.68818 -1.52168 -1.50482 C 3.33855 -0.46825 -0.18427 C 2.23359 -0.89895 0.45666 H 2.21747 -1.94280 0.77951 C 0.98371 -0.12224 0.77969 H 1.08753 0.93037 0.49176 H 0.82938 -0.12957 1.86978 C -0.27382 -0.71391 0.10907 H -0.37437 -1.76993 0.39803 H -0.13606 -0.70402 -0.98068 C -1.56085 0.04072 0.47364 H -1.44872 1.09456 0.18487 H -1.69033 0.03046 1.56616 C -2.81129 -0.55624 -0.18967 H -2.86886 -1.62393 0.06789 C -4.14396 0.11321 0.20447 H -4.21714 0.09174 1.30279 C -5.32975 -0.68314 -0.36428 H -5.31307 -1.72297 -0.01737 H -6.28640 -0.24044 -0.06317 H -5.29769 -0.69544 -1.46145 C 3.52954 0.94818 -0.69256 H 2.56227 1.44592 -0.81726 H 3.98944 0.90546 -1.68999 C 4.42102 1.80555 0.22932 H 3.96324 1.91184 1.21845 H 5.40946 1.35303 0.36460 H 4.56653 2.80691 -0.19127 H 5.42854 -1.01837 0.01261 H -2.70078 -0.51032 -1.28404 C -4.21879 1.58053 -0.24907 H -3.42944 2.19102 0.20189 H -4.11941 1.65256 -1.34025 H -5.18184 2.02476 0.02815 36 T4E_39M_Decene C -4.31426 -1.32959 0.26381 H -4.00759 -2.32371 -0.07705 H -4.39133 -1.35736 1.35834 C -3.29120 -0.26411 -0.18155 H -3.25590 -0.25595 -1.28090 C -1.91482 -0.61942 0.32771 H -1.80832 -0.66790 1.41528 C -0.84539 -0.87958 -0.43956 H -0.95518 -0.82982 -1.52591 C 0.52830 -1.22674 0.07107 H 0.82773 -2.20930 -0.32512 H 0.50246 -1.32147 1.16447 C 1.60030 -0.19282 -0.33252 H 1.31984 0.78253 0.08373 H 1.59840 -0.07842 -1.42631 C 3.00910 -0.59267 0.13121 H 3.23214 -1.59751 -0.25650 C 4.13592 0.36412 -0.30912 H 4.06815 0.48099 -1.40172 C 5.51040 -0.24268 0.01782 H 5.63955 -1.21890 -0.46402 H 6.32294 0.41167 -0.31893 H 5.62352 -0.38561 1.10031 C -3.68793 1.15581 0.29250 H -2.87989 1.84513 0.01717 H -3.74040 1.16126 1.39088 C -5.01173 1.67116 -0.28936 H -4.99050 1.65586 -1.38593 H -5.86528 1.06801 0.03777 H -5.19753 2.70375 0.02597 H -5.31195 -1.12580 -0.13954 H 3.02314 -0.67674 1.22884 C 4.00200 1.75651 0.32923 H 3.05988 2.24458 0.05851 H 4.04160 1.68286 1.42396 H 4.82035 2.41193 0.00926 36 C4E_39M_Decene C 2.10154 0.91683 -0.94120 C 2.72437 -0.22430 -0.17234 H 2.73357 1.32229 -1.73500 C 0.89409 1.48110 -0.76176 C 3.05040 -1.38640 -1.13356 H 2.01195 -0.59103 0.57843 C 3.98325 0.27679 0.57885 H 0.62219 2.30416 -1.42550 C -0.16515 1.10588 0.24216 H 2.14941 -1.71698 -1.66049 H 3.78364 -1.06998 -1.88636 H 3.46535 -2.24756 -0.59899 H 3.69820 1.15103 1.17742 H 4.71678 0.63242 -0.15902 C 4.63708 -0.76941 1.49245 H -0.39143 1.98290 0.86764 H 0.19541 0.32435 0.92097 C -1.47392 0.63612 -0.42795 H 3.91751 -1.15781 2.22362 H 5.03114 -1.61979 0.92584 H 5.47202 -0.32896 2.04844 H -1.25233 -0.23843 -1.05191 H -1.83307 1.42191 -1.10842 C -2.57241 0.30467 0.59298 H -2.71108 1.17344 1.25329 C -3.93991 -0.06927 -0.01467 H -2.23355 -0.52034 1.23857 H -4.25098 0.75716 -0.67208 C -4.99356 -0.21426 1.09565 C -3.87279 -1.35140 -0.86074 H -5.07823 0.70540 1.68641 H -5.98142 -0.44139 0.67819 H -4.72432 -1.02906 1.78009 H -3.18152 -1.24991 -1.70375 H -3.53765 -2.19980 -0.24965 H -4.85955 -1.60210 -1.26700 36 T5E_39M_Decene C 2.20334 1.16701 -0.72491 H 2.49291 1.10337 -1.78572 C 0.70374 1.34413 -0.64571 C 2.81610 -0.03172 0.02596 H 0.29469 2.08648 -1.33526 C -0.14969 0.72795 0.18674 H 2.40985 -0.04323 1.04875 C 4.34392 0.15276 0.14235 H 0.22384 -0.02002 0.88813 C -1.63552 0.97687 0.22723 H 4.54171 1.13841 0.58588 H 4.77746 0.17676 -0.86848 C 5.05496 -0.91976 0.97904 H -1.91559 1.31386 1.23552 H -1.89168 1.79123 -0.46351 C -2.45608 -0.27931 -0.13312 H 6.12093 -0.68921 1.08282 H 4.62636 -0.97835 1.98715 H 4.97537 -1.91238 0.52333 H -2.20475 -1.09156 0.56588 H -2.14344 -0.62096 -1.12911 C -3.98502 -0.07508 -0.13291 H -4.21073 0.76936 -0.80215 C -4.68704 -1.32327 -0.69241 C -4.53176 0.26327 1.26377 H -4.49027 -2.19594 -0.05633 H -5.77310 -1.18078 -0.73697 H -4.33380 -1.55850 -1.70306 H -4.30185 -0.54283 1.97289 H -4.10705 1.19168 1.66015 H -5.62109 0.38270 1.23642 C 2.45225 -1.35823 -0.66375 H 2.77392 -2.22447 -0.07622 H 1.37240 -1.43946 -0.81953 H 2.93821 -1.41910 -1.64657 H 2.67036 2.09522 -0.35768 14 LsZrH Si 0.77046 1.33546 -0.96181 O -0.90447 1.38954 -1.00053 O 1.26204 -0.15889 -1.55784 Si 0.76662 -1.50286 -0.67512 O 1.26220 1.42848 0.64404 Si 0.76672 0.16485 1.63826 O 1.25862 -1.27329 0.91677 O -0.90821 0.17282 1.70208 O -0.90829 -1.55898 -0.70335 Zr -1.89312 0.00200 -0.00114 F 1.43388 0.31176 3.10160 F 1.43948 2.52800 -1.82119 F 1.43249 -2.84469 -1.27823 H -3.77609 0.00271 -0.00195 52 LsZr_S_28M_Decane_SBM_TSC1 Si -3.55189 -1.57812 -1.06007 O -3.01267 -0.18315 -1.76907 O -4.37209 -1.17903 0.36009 Si -3.43042 -0.34406 1.47006 O -2.22038 -2.51912 -0.61943 Si -1.17229 -1.76646 0.45407 O -2.06900 -1.28362 1.79628 O -0.52427 -0.40462 -0.26214 O -2.92973 1.09193 0.78417 Zr -1.74705 1.07184 -0.82423 H -1.74328 1.99790 -2.61575 C -1.10456 3.37543 -0.64505 C -0.02461 2.86489 0.32919 C 1.23413 2.43923 -0.46092 H 1.66296 3.33435 -0.93363 C 2.29965 1.69825 0.35682 H 1.83336 0.83340 0.84693 C 3.47973 1.22028 -0.50219 H 3.10435 0.55104 -1.28957 H -1.45299 2.68481 -1.93070 H -0.70576 4.19030 -1.25835 H 3.93140 2.08202 -1.01502 H 2.67588 2.35407 1.15272 H -1.99393 3.75372 -0.11914 C 4.55804 0.48900 0.31154 H 4.09248 -0.35586 0.83513 H 4.94521 1.16390 1.08924 C 5.72487 -0.00428 -0.55764 H 6.11602 0.84753 -1.13320 H 5.34613 -0.72675 -1.29661 C 6.89511 -0.64708 0.21658 H 7.23717 0.08046 0.97057 C 8.07395 -0.91127 -0.74485 H 8.27378 0.01004 -1.30930 H -0.39143 1.95760 0.87135 C 9.37253 -1.36371 -0.06264 H 10.18193 -1.46205 -0.79434 H 9.69294 -0.63628 0.69337 H 9.25899 -2.33356 0.43310 H 7.76560 -1.66484 -1.48425 H 0.93732 1.78527 -1.30441 C 0.26703 3.88309 1.44771 H 0.98117 3.48862 2.17697 H 0.68263 4.80003 1.01445 H -0.65430 4.14177 1.97829 C 6.46115 -1.92798 0.94894 H 5.64630 -1.73481 1.65410 H 6.11292 -2.68183 0.23062 H 7.28780 -2.36431 1.51883 F -4.52599 -2.45256 -2.01285 F -4.25654 -0.10480 2.84168 F -0.01472 -2.79855 0.92084 52 LsZr_S_28M_Decane_SBM_TSC2 Si -1.77666 -1.92494 -1.37131 O -1.08301 -0.45324 -1.67050 O -3.43830 -1.71063 -1.14940 Si -3.83975 -0.70663 0.13198 O -1.16012 -2.54566 0.07205 Si -1.43748 -1.55687 1.40047 O -3.10312 -1.31116 1.51790 O -0.70432 -0.08507 1.15014 O -3.23213 0.82620 -0.15897 Zr -1.28090 1.09422 -0.38366 H -0.72929 2.12278 -2.02835 C -0.40569 3.29465 0.13989 C -1.57860 3.40880 1.13131 C 0.85162 2.69672 0.82816 C -0.11326 4.65428 -0.51044 H -1.91883 2.43804 1.55062 H -1.27636 3.98386 2.01786 H -2.45196 3.89647 0.68595 H 0.55277 1.98421 1.61074 H 1.38676 3.50302 1.35448 C 1.82113 1.98110 -0.13414 H 0.70882 4.58671 -1.23141 H 0.16961 5.39027 0.25480 H 2.15444 2.67139 -0.91934 H 1.31041 1.15755 -0.67475 C 3.03290 1.37267 0.58471 H 2.67643 0.67769 1.35694 H 3.57232 2.17477 1.10879 C 3.99279 0.63906 -0.36305 H 4.33281 1.33807 -1.13851 H 3.44508 -0.16098 -0.88203 C 5.19940 0.03083 0.36950 H 4.82132 -0.59820 1.18609 C 6.13959 -0.80731 -0.52161 H 5.78401 0.83506 0.84241 H 5.53151 -1.57992 -1.01896 C 7.22198 -1.52922 0.31041 C 6.80564 0.05031 -1.61129 H 7.92741 -2.00396 -0.38508 H 7.80135 -0.77882 0.86838 H 6.07030 0.51687 -2.27522 H 7.40695 0.85024 -1.15929 H 7.47282 -0.55853 -2.23207 H -0.58572 2.72451 -1.19989 F -1.53618 -3.00133 -2.55750 F -5.44549 -0.67555 0.33689 F -0.91270 -2.28286 2.75040 H -0.99100 5.03903 -1.04210 C 6.69210 -2.59738 1.27730 H 7.51985 -3.11507 1.77417 H 6.05810 -2.16801 2.06059 H 6.10039 -3.35053 0.74320 52 LsZr_S_28M_Decane_SBM_TSC3 Si -1.57893 -1.58211 -1.43748 O -0.90492 -0.05883 -1.35575 O -3.25030 -1.44267 -1.48709 Si -3.90737 -0.69675 -0.12247 O -1.17366 -2.41868 -0.03102 Si -1.79148 -1.78591 1.40352 O -3.45051 -1.61885 1.21703 O -1.10645 -0.28245 1.65536 O -3.25698 0.81774 0.01825 Zr -1.26644 1.10508 0.23039 H -1.83029 3.00785 0.61738 C 0.49354 2.64442 -0.23281 C 1.00846 4.10030 -0.11889 C 1.44413 1.58364 0.36285 H 0.93503 0.62338 0.62838 H 1.83648 1.94099 1.32265 C 2.59510 1.17102 -0.57584 H 3.17789 2.06402 -0.83778 H 2.16107 0.78742 -1.50833 C 3.51824 0.10990 0.04208 H 2.92067 -0.77251 0.31355 H 3.93802 0.50294 0.97732 C 4.64501 -0.32051 -0.90982 H 5.26648 0.55200 -1.16301 H 4.19126 -0.65841 -1.85223 C 5.55589 -1.44728 -0.37425 H 4.90590 -2.26862 -0.03269 C 6.44053 -1.98338 -1.51278 H 5.82795 -2.32256 -2.35588 H -0.86269 3.02145 0.34219 H 7.05600 -2.82897 -1.18971 H 7.11378 -1.19843 -1.88138 C 6.39948 -0.97810 0.82993 H 7.08557 -0.18755 0.49079 H 5.73975 -0.51510 1.57478 C 0.98168 4.62346 1.32823 H -0.04591 4.68288 1.70779 H 1.55840 3.98728 2.00848 C 0.21251 5.03069 -1.04954 H 0.60444 6.05207 -1.00143 H 0.27063 4.69384 -2.09081 H -0.84615 5.06849 -0.76430 H 0.35044 2.42047 -1.30922 H 2.05543 4.10519 -0.45910 F -1.46533 -2.79901 2.62397 F -1.04723 -2.41113 -2.72308 F -5.52251 -0.69870 -0.23955 H 1.41076 5.62983 1.37594 C 7.20013 -2.09145 1.52097 H 7.95114 -2.52979 0.85568 H 7.72587 -1.70273 2.39988 H 6.53871 -2.89862 1.85826 52 LsZr_S_28M_Decane_SBM_TSC4 Si -3.19299 -1.74335 -0.89745 O -1.86428 -1.17549 -1.69555 O -4.18619 -0.43628 -0.48942 Si -3.43762 0.70547 0.48222 O -2.69994 -2.46094 0.55004 Si -1.85900 -1.41751 1.55917 O -2.84751 -0.07998 1.84892 O -0.47856 -0.89037 0.78928 O -2.14201 1.37082 -0.34277 Zr -0.62337 0.20863 -0.88367 H 0.08926 0.19829 -2.75910 C 1.54411 1.25634 -1.06727 C 1.07877 2.10942 0.12597 C 2.40828 0.03116 -0.69590 H 0.25075 1.61617 0.69859 H 1.87027 2.15060 0.88932 H 2.42619 -0.66937 -1.54586 H 1.95869 -0.51551 0.14799 C 3.86564 0.37975 -0.32769 H 3.86661 1.08615 0.51126 H 4.32842 0.89841 -1.17902 C 4.68915 -0.86891 0.02446 H 4.59875 -1.58137 -0.80607 H 4.24800 -1.36044 0.90451 C 6.18300 -0.59864 0.30267 H 6.59270 -0.04632 -0.55840 C 6.98155 -1.91395 0.43645 H 6.53632 -2.51965 1.23909 H 0.73309 0.77068 -2.18404 H 7.99744 -1.66346 0.77022 H 2.07777 1.88631 -1.78688 C 6.38044 0.26259 1.56194 H 5.88820 1.23754 1.47882 H 5.97323 -0.24612 2.44528 H 7.44548 0.44552 1.74402 C 0.61647 3.54173 -0.22464 H -0.06769 3.48241 -1.08555 C -0.15979 4.15468 0.95129 H 0.46930 4.20333 1.84905 H -0.48417 5.17332 0.71433 H -1.04947 3.56134 1.18481 C 1.80824 4.42982 -0.61803 H 2.50441 4.53041 0.22387 H 2.36531 4.02704 -1.47081 F -4.49380 1.84856 0.93026 F -1.52649 -2.14665 2.96678 F -4.05967 -2.81381 -1.74966 C 7.07829 -2.74823 -0.84836 H 7.71444 -3.62602 -0.69215 H 6.09979 -3.11027 -1.18163 H 7.51527 -2.16123 -1.66534 H 1.46385 5.43283 -0.89025 52 LsZr_S_28M_Decane_SBM_TSC5 Si -2.91185 -1.79231 -0.50933 O -1.38597 -1.88199 -1.13366 O -3.59595 -0.30783 -0.94792 Si -2.73012 1.02028 -0.40599 O -2.82268 -1.81635 1.17703 Si -1.90289 -0.56737 1.81817 O -2.56047 0.88543 1.26285 O -0.33722 -0.68253 1.26531 O -1.20456 0.99983 -1.09208 Zr 0.03733 -0.50032 -0.70558 H 0.95984 -1.46486 -2.20152 C 2.34654 0.07266 -0.90092 C 1.98311 1.39579 -0.19858 C 2.72821 -1.09976 0.03044 H 1.02335 1.33230 0.36868 H 2.71284 1.57614 0.60264 H 1.86941 -1.80363 0.19107 H 2.96408 -0.73305 1.03527 C 3.87000 -1.95720 -0.54353 H 4.77557 -1.33464 -0.59115 H 3.61766 -2.22372 -1.57890 C 4.17450 -3.24734 0.24194 H 3.24660 -3.83726 0.28837 C 5.22769 -4.07988 -0.50733 H 4.89721 -4.31866 -1.52462 H 1.60661 -0.70789 -1.87661 H 3.13444 0.25871 -1.63593 C 1.91389 2.59081 -1.16524 H 1.12464 2.40660 -1.90682 C 1.66371 3.97018 -0.51123 H 1.64910 4.69067 -1.34287 H 6.17613 -3.53247 -0.58000 H 5.42545 -5.02255 0.01433 H 2.86236 2.63017 -1.71889 C 0.29365 4.04307 0.18489 H 0.06942 5.06487 0.50594 H -0.50690 3.72273 -0.48918 H 0.25823 3.40595 1.07759 C 4.63431 -2.96176 1.68106 H 5.54179 -2.34392 1.68273 H 3.86790 -2.44103 2.26530 H 4.86679 -3.89594 2.20355 C 2.82258 4.38132 0.42249 H 2.80846 3.75679 1.32698 H 3.77494 4.17294 -0.08578 C 2.79493 5.85979 0.83574 H 1.90171 6.10119 1.42115 H 3.66802 6.10921 1.44808 H 2.80600 6.51276 -0.04522 F -3.89041 -2.98556 -1.00208 F -1.97796 -0.59637 3.43654 F -3.51281 2.39354 -0.76128 52 LsZr_S_28M_Decane_SBM_TSC6 Si -2.56746 -2.02978 -1.07646 O -1.07888 -1.46948 -1.51972 O -3.66948 -0.74775 -1.12517 Si -3.26913 0.52668 -0.11300 O -2.50572 -2.56772 0.52318 Si -2.03125 -1.37995 1.61027 O -3.09792 -0.08147 1.44724 O -0.49888 -0.85357 1.22699 O -1.79987 1.16920 -0.58922 Zr -0.15778 0.04816 -0.53796 H 1.05882 -0.11554 -2.12433 C 1.89436 1.24692 -0.27045 C 1.11565 2.14487 0.70740 C 2.55989 0.00236 0.35728 H 0.21039 1.63085 1.11668 H 1.71379 2.29480 1.61957 H 1.93901 -0.91938 0.21431 H 2.62687 0.10598 1.44728 C 3.93766 -0.32086 -0.24623 H 4.59617 0.53808 -0.06491 H 3.83817 -0.42033 -1.33594 C 4.55108 -1.60255 0.33484 H 3.83463 -2.42611 0.20371 H 4.68701 -1.48108 1.42005 C 5.89635 -2.02060 -0.29462 H 5.74441 -2.10895 -1.38114 C 6.32253 -3.39808 0.23799 H 5.55632 -4.15601 0.03922 H 6.48597 -3.36102 1.32255 H 1.45004 0.63521 -1.51249 H 7.25643 -3.72939 -0.22967 H 2.62626 1.83884 -0.82486 C 7.00460 -0.98334 -0.04886 H 6.76451 -0.00904 -0.48835 H 7.16681 -0.83866 1.02721 H 7.95189 -1.31744 -0.48654 C 0.66568 3.51091 0.14004 H 0.21588 3.33990 -0.85081 C -0.41508 4.11557 1.05102 H -0.02232 4.27710 2.06300 H -0.77072 5.07727 0.67039 H -1.27827 3.44610 1.11898 C 1.87157 4.45808 -0.03852 H 2.26945 4.70682 0.95592 H 2.67634 3.93260 -0.56951 C 1.54673 5.74847 -0.80384 H 0.81423 6.36449 -0.27281 H 2.44905 6.35338 -0.94089 H 1.13997 5.52367 -1.79684 F -4.43633 1.64964 -0.12961 F -2.11718 -1.94749 3.12544 F -3.11764 -3.22990 -2.01534 52 LsZr_S_28M_Decane_SBM_TSC7 Si -0.08480 -2.32942 -0.43338 O 0.28043 -0.79980 -1.00406 O -1.52479 -2.84343 -1.11703 Si -2.84955 -1.87012 -0.71562 O -0.30033 -2.23384 1.23228 Si -1.61556 -1.30911 1.74971 O -2.98294 -1.88982 0.96832 O -1.35030 0.27418 1.31144 O -2.54381 -0.32948 -1.21966 Zr -0.92160 0.72809 -0.60228 H -1.60896 1.93310 -2.03458 C 0.38011 2.82225 -0.83120 C -0.31434 4.03030 -0.15418 C 1.35601 2.04359 0.07952 H 0.89355 1.18334 0.63468 H 1.66302 2.69027 0.91398 C 2.58971 1.49190 -0.65584 H 3.16849 2.34277 -1.03958 H 2.26411 0.91040 -1.52797 C 3.47485 0.60774 0.23258 H 2.87015 -0.22428 0.61960 H 3.80828 1.18842 1.10293 C 4.68547 0.03880 -0.52329 H 5.32493 0.86536 -0.86962 H 4.32244 -0.47208 -1.42629 C 5.54447 -0.95354 0.28634 H 4.87714 -1.74721 0.65458 C 6.59996 -1.60614 -0.62134 H 6.13244 -2.11565 -1.47168 H -0.75527 2.37578 -1.65665 H 7.19344 -2.34415 -0.06979 H 7.29096 -0.85165 -1.01930 C 6.21723 -0.29167 1.50006 H 6.87529 0.52647 1.17847 H 5.48601 0.11928 2.20437 H 6.83054 -1.01686 2.04662 C -1.39105 3.51512 0.82642 H -2.15584 2.95406 0.24904 H -0.93377 2.81027 1.53368 C -2.12399 4.59363 1.63611 H -2.70451 5.26000 0.99147 H -2.81146 4.13598 2.35359 H -1.40497 5.20171 2.19726 C -0.88955 4.99130 -1.20753 H -1.31217 5.88678 -0.74200 H -0.10553 5.31603 -1.90045 H -1.68252 4.51322 -1.79507 H 0.93310 3.14899 -1.72001 H 0.44045 4.57895 0.43253 F -1.77828 -1.47408 3.35335 F 1.10729 -3.37505 -0.76551 F -4.18856 -2.51686 -1.35838 52 LsZr_S_28M_Decane_SBM_TSC8 Si -1.56142 -2.04065 -1.39451 O -0.80780 -0.58874 -1.63378 O -3.21820 -1.77037 -1.19603 Si -3.60427 -0.79059 0.10861 O -0.99772 -2.73244 0.03873 Si -1.26169 -1.77476 1.39247 O -2.91844 -1.46662 1.48785 O -0.46719 -0.32643 1.20272 O -2.93124 0.72479 -0.12331 Zr -0.96642 0.92617 -0.29886 H -0.32100 1.96572 -1.90076 C -0.04077 3.07626 0.30517 C -1.20837 3.18742 1.30397 C 1.18098 2.39006 0.98080 C 0.35104 4.44810 -0.28398 H -1.57516 2.20844 1.67934 H -0.88096 3.70777 2.21550 H -2.07291 3.71621 0.89350 H 0.83962 1.67896 1.74738 H 1.75595 3.15344 1.52885 C 2.12362 1.64042 0.01589 H 1.22619 4.30907 -0.93224 H 0.68346 5.09296 0.54474 C -0.74919 5.16028 -1.08385 H 2.52140 2.32829 -0.74054 H 1.58001 0.86527 -0.56400 C 3.27030 0.93285 0.75100 H -1.10438 4.54039 -1.91534 H -1.61094 5.41648 -0.45903 H -0.36437 6.09268 -1.50856 H 2.84237 0.24534 1.49296 H 3.84557 1.68259 1.31304 C 4.20890 0.15529 -0.18295 H 4.64896 0.84861 -0.91208 H 3.62141 -0.57414 -0.75915 C 5.31696 -0.58455 0.58236 H 4.84664 -1.22643 1.34092 C 6.24055 -1.45670 -0.29278 H 5.93168 0.14390 1.13324 H 5.60279 -2.13715 -0.87727 C 7.15959 -2.31398 0.59278 C 7.07442 -0.61953 -1.27637 H 6.57843 -2.95043 1.26996 H 7.80083 -2.96314 -0.01443 H 7.81189 -1.67862 1.20571 H 6.44605 -0.04507 -1.96536 H 7.71521 0.08751 -0.73299 H 7.72485 -1.26245 -1.88018 H -0.20612 2.55370 -1.06184 F -1.33994 -3.08821 -2.61025 F -5.21125 -0.70253 0.28636 F -0.79225 -2.56257 2.72828 52 LsZr_S_28M_Decane_SBM_TSC8M Si 4.56280 -0.43723 -0.76343 O 3.28556 -0.19186 -1.78794 O 4.24599 -1.80476 0.17433 Si 2.84565 -1.68106 1.09088 O 4.68222 0.87498 0.29216 Si 3.31331 1.13092 1.22983 O 2.97899 -0.30255 2.05088 O 2.01857 1.48580 0.23860 O 1.54421 -1.48645 0.06585 Zr 1.41519 0.12644 -1.10170 H 1.03002 0.43842 -3.05770 C -0.90155 -0.21892 -1.63230 C -1.15474 0.59701 -0.35064 C -1.11921 2.10693 -0.68798 H -1.92807 2.32796 -1.39570 C -1.18297 3.03905 0.52549 H -0.36488 2.82369 1.22023 H 0.15289 0.18049 -2.62569 H -1.63020 0.03847 -2.40699 H -2.13163 2.93000 1.06094 H -0.95545 -1.30345 -1.45863 H -0.32885 0.41560 0.38428 H -0.19033 2.33353 -1.24851 C -2.40728 0.13686 0.43888 H -2.43243 0.66329 1.40171 H -2.27985 -0.92780 0.67331 F 5.97602 -0.63066 -1.52976 F 2.67993 -2.98163 2.04101 F 3.58521 2.31501 2.30101 H -1.09401 4.08401 0.21324 C -3.74477 0.34056 -0.28779 H -3.88335 1.40297 -0.53196 H -3.73614 -0.20259 -1.24245 C -4.93822 -0.13604 0.55505 H -4.95129 0.41460 1.50662 H -4.79877 -1.19527 0.81410 C -6.29035 0.04012 -0.15205 H -6.42272 1.09781 -0.42391 H -6.27552 -0.52348 -1.09449 C -7.47674 -0.40997 0.71423 H -7.36503 -1.47693 0.96073 H -7.43723 0.13193 1.67033 C -8.86670 -0.18763 0.08347 H -8.93844 0.87265 -0.20407 C -9.97188 -0.47490 1.11286 H -10.96561 -0.28931 0.68925 H -9.93714 -1.52298 1.43698 H -9.85959 0.15497 2.00299 C -9.07756 -1.03985 -1.17908 H -8.34414 -0.80891 -1.95891 H -8.99254 -2.10824 -0.94097 H -10.07499 -0.87090 -1.60074 52 LsZr_S_28M_Decane_SBM_TSC9 Si -1.69819 -2.20743 -0.90944 O -1.07826 -0.81590 -1.55713 O -3.37885 -2.06267 -0.81161 Si -3.91137 -0.79538 0.15007 O -1.12191 -2.38632 0.66654 Si -1.53140 -1.11390 1.68271 O -3.21266 -0.97002 1.67147 O -0.87516 0.29211 1.08242 O -3.38259 0.65167 -0.50514 Zr -1.43890 0.98663 -0.72202 H -0.83058 1.65342 -2.52137 C -0.64609 3.26995 -0.63609 C -1.90145 3.57918 0.19867 C 0.63283 3.03005 0.21338 H -2.26241 2.71439 0.79577 H -1.70081 4.34986 0.95364 H 0.34187 2.49757 1.13121 C 1.62469 2.12146 -0.55039 H 1.95759 2.63288 -1.46483 H 1.10842 1.20657 -0.91195 C 2.83608 1.64403 0.26305 H 2.47832 1.15898 1.18160 H 3.43652 2.50882 0.57385 C 3.72343 0.66624 -0.52168 H 3.11481 -0.18758 -0.85276 C 4.92134 0.14564 0.28675 H 4.55330 -0.36201 1.19023 H 5.52119 0.99893 0.63094 H -0.71957 2.43236 -1.84563 H -0.47004 4.09529 -1.33698 H 4.08711 1.15894 -1.43505 H -2.73930 3.91642 -0.41966 C 5.79760 -0.82514 -0.51950 H 6.22989 -0.29546 -1.38247 H 5.15412 -1.61427 -0.93447 C 6.93645 -1.49417 0.27668 H 6.48524 -1.99785 1.14523 C 7.63050 -2.56300 -0.58306 H 8.10309 -2.10643 -1.46239 H 8.41203 -3.08191 -0.01609 H 6.91502 -3.31342 -0.93866 C 7.96434 -0.47577 0.79714 H 8.41950 0.07401 -0.03720 H 7.51198 0.25506 1.47584 H 8.77006 -0.98005 1.34295 C 1.27279 4.36765 0.63050 H 2.10156 4.21624 1.32893 H 1.65753 4.89786 -0.24940 H 0.54091 5.01658 1.12367 F -5.52447 -0.83352 0.28141 F -1.32982 -3.53256 -1.76466 F -1.03542 -1.42773 3.19258 52 LsZr_S_28M_Decane_SBM_TSC10 Si 4.35623 -1.28384 0.89906 O 2.95555 -0.99194 1.73017 O 5.11370 0.19163 0.58408 Si 4.17193 1.25958 -0.30374 O 3.97015 -1.97407 -0.59420 Si 2.98141 -1.01805 -1.55440 O 3.72549 0.48243 -1.73194 O 1.51545 -0.78573 -0.78428 O 2.78694 1.61282 0.55831 Zr 1.48171 0.15783 0.96907 H 0.49792 -0.49817 2.59651 C -0.37791 1.56529 1.52741 C -0.60772 1.69653 0.01002 C -1.69286 0.75736 -0.56745 H -1.53164 -0.25293 -0.15182 C -3.10224 1.22259 -0.14354 H -3.31460 2.17975 -0.64297 C -4.22788 0.22248 -0.45000 H -4.27090 0.02186 -1.52846 H -0.00738 0.32497 2.25285 H -1.32474 1.55092 2.07343 H -4.00061 -0.73743 0.03625 H -3.11341 1.43100 0.93529 H 0.21416 2.40511 1.92352 C -5.60367 0.71755 0.02114 H -5.82660 1.68021 -0.46131 H -5.56827 0.91599 1.10232 C -6.73999 -0.27276 -0.27463 H -6.50847 -1.23382 0.20353 H -6.77979 -0.46554 -1.35681 C -8.11029 0.23493 0.19960 H -8.08727 0.38187 1.29047 C -9.30293 -0.67702 -0.15392 H 0.33547 1.52118 -0.56304 C -10.62812 0.01400 0.20665 H -11.48719 -0.60689 -0.07251 H -10.68703 0.19961 1.28690 H -10.72629 0.97852 -0.30499 H -9.28988 -0.83834 -1.24280 F 5.38532 -2.25724 1.68253 F 5.01804 2.59287 -0.66051 F 2.78171 -1.69907 -3.00974 H -0.83627 2.73983 -0.24902 C -1.54386 0.66918 -2.09487 H -2.28678 -0.00335 -2.53294 H -1.67389 1.65861 -2.55124 H -0.55196 0.29285 -2.36434 C -9.21305 -2.04993 0.53271 H -10.08156 -2.66864 0.27931 H -8.31502 -2.60196 0.23562 H -9.19295 -1.93432 1.62441 H -8.28812 1.22722 -0.24007 50 LsZr_S_28M_Decane_C3 Si -1.70505 -1.96037 -1.28137 O -0.74639 -0.61857 -1.55045 O -3.31664 -1.47537 -1.22864 Si -3.72123 -0.42715 0.02447 O -1.32532 -2.60425 0.22851 Si -1.64490 -1.62907 1.56314 O -3.25860 -1.15919 1.46802 O -0.67825 -0.26938 1.47554 O -2.84591 0.98436 -0.15668 Zr -0.86174 0.82767 -0.18188 C 0.38687 2.69713 -0.36838 C 1.73414 2.26762 0.26564 C -0.25611 3.95680 0.26398 H 0.56167 2.89812 -1.44354 C 2.26721 0.94681 -0.32504 H 2.50476 3.03978 0.12363 H 1.62068 2.15604 1.35586 H -0.52483 3.72562 1.30999 C -1.54580 4.34615 -0.48237 C 0.70390 5.16345 0.30299 C 3.64125 0.53573 0.22761 H 1.57727 0.10090 -0.12057 H 2.32166 1.03404 -1.41914 H -2.29603 3.54460 -0.47075 H -2.00966 5.23091 -0.03245 H -1.32311 4.58234 -1.53076 H 1.59581 4.95815 0.90330 H 1.02910 5.42407 -0.71223 H 0.20568 6.03978 0.73426 C 4.16307 -0.77748 -0.37420 H 4.34325 1.35607 0.02933 H 3.57474 0.43650 1.31995 C 5.52746 -1.24850 0.17541 H 3.42094 -1.56633 -0.18545 H 4.23310 -0.67776 -1.46796 C 5.79189 -2.69823 -0.26595 H 5.46941 -1.23244 1.27558 C 6.67287 -0.30637 -0.25289 H 4.97669 -3.35809 0.05200 H 5.86671 -2.76126 -1.35935 H 6.72150 -3.09208 0.15713 H 6.39848 0.72923 -0.01483 H 6.77570 -0.35519 -1.34709 C 8.02722 -0.60904 0.40448 H 7.94683 -0.58160 1.49801 H 8.40908 -1.59541 0.12152 H 8.77731 0.13183 0.10691 F -1.39720 -2.46806 2.92400 F -1.51032 -3.09271 -2.42027 F -5.31754 -0.16671 0.02808 50 LsZr_S_28M_Decane_C6 Si -1.66683 -1.62234 -1.63180 O -1.21642 -0.01802 -1.50880 O -2.68056 -2.00555 -0.34421 Si -1.99008 -1.92570 1.19166 O -0.29703 -2.59212 -1.49859 Si 0.49923 -2.53138 -0.01505 O -0.62291 -2.90904 1.18067 O 1.04536 -0.97704 0.22768 O -1.52872 -0.35405 1.48816 Zr -0.28154 0.52001 0.17682 C 0.60532 2.57269 0.22763 C -0.30225 3.49353 -0.61452 H 0.90483 3.06120 1.16412 C 1.84286 2.10105 -0.56540 C -1.59066 3.95939 0.09448 H 0.26607 4.37708 -0.94946 H -0.59722 2.97723 -1.54747 H 2.15028 2.85529 -1.30552 H 1.58806 1.22102 -1.21673 C 3.04097 1.69685 0.30981 C -2.43012 4.83506 -0.84815 H -1.30175 4.56503 0.96699 C -2.37228 2.73584 0.61141 H 2.69711 1.03104 1.11330 H 3.42934 2.59995 0.80059 C 4.15562 1.00446 -0.48648 H -1.82845 5.66150 -1.24231 H -2.79493 4.24942 -1.70167 H -3.29705 5.26763 -0.33906 H -1.74446 2.22371 1.36335 H -2.54625 2.04265 -0.23272 C -3.71882 3.01972 1.29044 H 4.45408 1.65827 -1.31901 C 5.41205 0.64126 0.33100 H 3.75051 0.08689 -0.93796 H -3.59481 3.73770 2.10905 H -4.44405 3.43126 0.58223 H -4.13902 2.09934 1.70675 H 5.78812 1.56328 0.80054 C 6.50926 0.10178 -0.60101 C 5.10758 -0.37585 1.44407 H 6.76074 0.82812 -1.38271 H 7.42429 -0.12654 -0.04283 H 6.17848 -0.82149 -1.09326 H 4.39475 0.01562 2.17779 H 4.68323 -1.29563 1.02204 H 6.02277 -0.64457 1.98386 F -2.42115 -1.93264 -3.03016 F -3.04851 -2.47904 2.28530 F 1.70406 -3.61294 0.00051 50 LsZr_S_28M_Decane_C7 C -0.70643 2.37542 -0.82699 H -1.10441 2.74681 -1.77536 C -1.80973 1.82374 0.09142 H -2.24913 2.58961 0.74546 H -1.38722 1.09828 0.84085 C 0.31695 3.35331 -0.20510 H 0.98769 2.79051 0.50425 C -2.92550 1.10041 -0.68341 H -3.43191 1.83651 -1.32228 H -2.48374 0.35641 -1.36261 C -3.94740 0.40549 0.22723 H -3.42216 -0.32721 0.85413 H -4.38795 1.14570 0.91110 C -5.06794 -0.28726 -0.56327 H -5.53857 0.45178 -1.22799 H -4.62905 -1.05583 -1.21730 C -6.16685 -0.93744 0.30194 H -6.56720 -0.16223 0.97360 C -7.31892 -1.43447 -0.58627 H -8.12664 -1.86319 0.01779 H -7.74013 -0.61891 -1.18561 H -6.96898 -2.21272 -1.27652 C -5.62542 -2.08662 1.16835 H -5.18652 -2.87157 0.53896 H -4.85532 -1.74833 1.86969 H -6.43060 -2.54180 1.75623 C -0.28909 4.47627 0.67120 H -0.93309 4.02468 1.43418 H -0.93943 5.08776 0.03069 C 0.74588 5.36577 1.37426 H 0.24743 6.07610 2.04207 H 1.43326 4.76454 1.98147 H 1.34194 5.94580 0.66275 C 1.22163 3.91031 -1.32164 H 1.63216 3.10710 -1.94698 H 0.63829 4.56995 -1.97468 H 2.06611 4.47705 -0.92056 Zr 0.57362 0.61492 -0.44554 O 2.37638 0.36072 -1.26867 O 1.10921 0.29638 1.47449 O -0.09910 -1.22246 -0.82865 Si 3.24302 -0.99387 -0.81947 Si 2.02940 -1.06005 1.76354 Si 0.87272 -2.51136 -0.40172 O 2.34295 -2.36376 -1.20812 O 3.44403 -0.97744 0.85087 O 1.18540 -2.42579 1.24843 F 0.19354 -3.93679 -0.75775 F 2.40985 -1.22418 3.32894 F 4.68819 -1.07020 -1.54426 50 LsZr_S_28M_Decane_C8 Si -1.42298 -1.93382 -1.16467 O -0.41653 -0.60304 -1.09070 O -2.93957 -1.43527 -1.69918 Si -3.74315 -0.35833 -0.68506 O -1.61101 -2.55888 0.38488 Si -2.35168 -1.54160 1.50747 O -3.82350 -1.05885 0.84119 O -1.39134 -0.20348 1.74885 O -2.84416 1.04500 -0.58270 Zr -0.98042 0.89521 0.10221 C 0.26437 2.70722 0.38652 C -0.65937 3.21337 1.51669 C 1.40772 1.87471 1.01840 C 0.71365 3.80102 -0.58611 H -1.19651 2.39299 2.04655 H -0.09861 3.71330 2.32069 H -1.42665 3.90068 1.14830 H 0.98643 0.95490 1.50627 H 1.83910 2.40470 1.88386 C 2.53291 1.42644 0.06985 H 1.40603 3.36486 -1.31540 H 1.28787 4.57554 -0.04795 C -0.43068 4.47698 -1.35881 H 3.09047 2.31075 -0.26216 H 2.10618 0.97142 -0.83721 C 3.50528 0.43197 0.72248 H -1.01546 3.74272 -1.92781 H -1.12102 5.01051 -0.69663 H -0.03352 5.20818 -2.07050 H 2.96074 -0.48108 1.00235 H 3.89075 0.86339 1.65751 C 4.68472 0.06761 -0.19134 H 5.21200 0.98993 -0.46964 H 4.29943 -0.36565 -1.12570 C 5.66420 -0.92095 0.45933 H 5.10870 -1.82132 0.75850 C 6.84589 -1.34782 -0.43547 H 6.06241 -0.48220 1.38723 H 6.42959 -1.74642 -1.37316 C 7.64804 -2.47073 0.24243 C 7.76890 -0.16876 -0.78550 H 7.01222 -3.33514 0.46624 H 8.47053 -2.81175 -0.39685 H 8.08290 -2.12000 1.18736 H 7.24455 0.61441 -1.34329 H 8.17921 0.28347 0.12706 H 8.61230 -0.50457 -1.39951 F -2.62534 -2.36049 2.87718 F -5.23708 -0.09212 -1.24724 F -0.84741 -3.08069 -2.15132 50 LsZr_S_28M_Decane_C6_TSH7_E Si -2.53015 -1.96801 0.31822 O -2.47919 -0.36305 -0.12393 O -1.57526 -2.17725 1.68526 Si 0.04472 -1.76372 1.45752 O -1.85854 -2.89168 -0.92089 Si -0.24381 -2.55844 -1.25836 O 0.62047 -2.70262 0.17591 O -0.11735 -0.98677 -1.80553 O 0.14660 -0.16029 1.05949 Zr -0.76078 0.50465 -0.64750 C 0.56668 2.46037 -0.11016 C -0.38663 3.19898 -0.80222 H 0.53070 2.40563 0.97546 C 1.79683 1.88109 -0.79682 C -1.47844 4.03353 -0.14110 H -0.15399 3.48348 -1.82878 H -1.52577 2.03750 -1.56272 H 2.09666 2.52380 -1.63520 H 1.59092 0.89161 -1.27837 C 2.97213 1.65023 0.16682 C -2.49402 4.54186 -1.17703 H -0.94992 4.90788 0.27274 C -2.14909 3.28649 1.03117 H 2.61406 1.02223 0.98953 H 3.26578 2.61618 0.59936 C 4.17856 0.99722 -0.52204 H -1.98340 5.02372 -2.01836 H -3.09107 3.71226 -1.57086 H -3.17136 5.27819 -0.73589 H -1.37981 2.91839 1.72120 H -2.67088 2.40458 0.62299 C -3.14990 4.12953 1.83376 H 4.49830 1.63326 -1.36035 C 5.38922 0.75130 0.40187 H 3.86908 0.03670 -0.96158 H -2.67253 5.03544 2.22558 H -4.00717 4.43294 1.22538 H -3.53248 3.55705 2.68419 H 5.64823 1.70901 0.87915 C 6.60095 0.29011 -0.42424 C 5.07611 -0.26948 1.50874 H 6.86031 1.02439 -1.19590 H 7.47997 0.14338 0.21344 H 6.38837 -0.66322 -0.92446 H 4.25976 0.05938 2.16036 H 4.78848 -1.23459 1.07235 H 5.95567 -0.43772 2.14034 F -4.03709 -2.48041 0.61528 F 0.31644 -3.62140 -2.34442 F 0.88783 -2.13144 2.79268 50 LsZr_S_28M_Decane_C7_TSH6_E Si -3.14270 -0.26107 -1.13950 O -1.77550 0.67564 -1.33646 O -3.64361 -0.14858 0.46262 Si -2.58836 -0.78822 1.61716 O -2.76474 -1.86975 -1.44696 Si -1.64745 -2.54274 -0.37544 O -2.27740 -2.38320 1.17796 O -0.23211 -1.68065 -0.46369 O -1.16838 0.07001 1.59802 Zr -0.19625 0.30347 -0.16797 C 1.01422 2.06452 0.94314 C -0.04607 3.06855 0.49048 H 0.95370 1.74513 1.98425 C 2.11941 1.65560 0.19904 C -0.15497 4.22127 1.50958 H -1.04484 2.56982 0.51760 C 0.15947 3.55760 -0.95950 H 2.35520 2.17269 -0.72892 H 1.61148 0.31352 -0.84462 C 3.29245 0.93893 0.84090 H -0.30864 3.82461 2.51773 H 0.76975 4.80894 1.50884 H -0.99422 4.88255 1.27531 H 0.32975 2.69399 -1.62819 H 1.08088 4.15304 -1.00784 C -1.02527 4.35374 -1.51936 H 2.94089 0.33678 1.68848 H 3.92143 1.73300 1.27225 C 4.14721 0.08468 -0.10662 H -1.94211 3.75595 -1.48395 H -1.19284 5.27748 -0.95688 H -0.84293 4.62834 -2.56276 H 4.44263 0.69739 -0.96843 H 3.53412 -0.73544 -0.50052 C 5.39165 -0.48615 0.58993 H 5.07217 -1.02978 1.49076 C 6.23419 -1.43905 -0.28263 H 6.03269 0.33860 0.93777 H 5.56617 -2.23227 -0.65058 C 7.33549 -2.10076 0.56165 C 6.84670 -0.72700 -1.50006 H 6.91096 -2.64435 1.41355 H 7.91799 -2.81074 -0.03630 H 8.02965 -1.34726 0.95556 H 6.08097 -0.30464 -2.15947 H 7.50588 0.09007 -1.17833 H 7.44710 -1.42422 -2.09516 F -1.45679 -4.11275 -0.72485 F -4.34082 0.22025 -2.11823 F -3.31589 -0.75228 3.06491 50 LsZr_S_28M_Decane_C7_TSH6_Z Si 2.58626 -2.24983 -0.30291 O 0.99808 -1.88360 -0.60944 O 2.92670 -1.88353 1.31101 Si 2.70563 -0.27251 1.72678 O 3.55850 -1.25878 -1.25763 Si 3.32465 0.38512 -0.98713 O 3.59930 0.66620 0.65516 O 1.75224 0.78483 -1.34720 O 1.08694 0.11759 1.55580 Zr 0.27371 -0.04354 -0.25376 C -1.16801 1.84217 -1.00036 C -1.20000 2.88917 0.11581 H -0.55742 2.10177 -1.86869 C -2.12988 0.84606 -1.18850 C 0.21602 3.39829 0.45086 H -1.63173 2.44148 1.02519 C -2.13145 4.06022 -0.30428 H -1.48852 -0.71916 -0.58094 H -2.16022 0.38269 -2.17561 C -3.41727 0.69506 -0.39978 H 0.86255 2.60276 0.83929 H 0.69657 3.81335 -0.44227 H 0.18316 4.17790 1.21745 H -3.08582 3.64149 -0.64499 H -1.68383 4.56001 -1.17399 C -2.40290 5.08364 0.80686 H -4.07832 1.50235 -0.75220 H -3.24667 0.89107 0.66542 C -4.13189 -0.64980 -0.59076 H -2.82437 4.59804 1.69529 H -1.49446 5.61264 1.11119 H -3.12187 5.83576 0.46510 H -3.47174 -1.45171 -0.24118 H -4.29078 -0.82042 -1.66539 C -5.48314 -0.70558 0.13743 H -6.09390 0.15262 -0.17927 C -6.29157 -1.99664 -0.10536 H -5.32131 -0.58666 1.21973 H -6.40977 -2.11653 -1.19325 C -7.69344 -1.86982 0.51256 C -5.57695 -3.24496 0.43824 H -8.23073 -1.00408 0.10809 H -8.29410 -2.76450 0.31367 H -7.62805 -1.74684 1.60122 H -4.60550 -3.40755 -0.04030 H -5.40992 -3.15374 1.51947 H -6.18318 -4.14209 0.26968 F 3.22044 -0.01333 3.24002 F 4.39193 1.24159 -1.85370 F 2.95192 -3.80232 -0.58126 50 LsZr_S_28M_Decane_C7_TSH8_Z Si 1.35672 -1.70904 1.65643 O 0.93933 -0.09248 1.67874 O 2.96833 -1.85584 1.20118 Si 3.31329 -1.33038 -0.36446 O 0.42023 -2.48925 0.49807 Si 0.67611 -2.00569 -1.10029 O 2.32065 -2.19131 -1.41617 O 0.26229 -0.40936 -1.26300 O 2.93250 0.28354 -0.48331 Zr 1.10863 0.95619 -0.01251 C -0.62565 2.40144 -0.83218 C 0.20365 3.48114 -0.49125 H -0.68763 2.12689 -1.88550 C -1.66362 1.77294 0.09091 C 0.87019 4.24544 -1.62081 H 1.71394 2.79144 0.10419 C -0.02147 4.24144 0.81483 H -2.11185 2.53086 0.74607 H -1.22084 1.03421 0.80541 C -2.75836 1.02915 -0.69240 H 1.02103 3.60624 -2.49532 H 0.20754 5.06968 -1.91735 H 1.83215 4.66707 -1.32343 H -0.24062 3.53197 1.62204 H -0.94675 4.82067 0.66699 C 1.10742 5.18091 1.25088 H -2.27465 0.30713 -1.36043 H -3.28389 1.75510 -1.32736 C -3.76253 0.30461 0.21407 H 2.05218 4.63406 1.34038 H 1.25037 6.00053 0.53993 H 0.87264 5.62205 2.22415 H -4.22408 1.02863 0.89917 H -3.22330 -0.42122 0.84015 C -4.84728 -0.42989 -0.58888 H -4.35439 -1.09475 -1.31213 C -5.82761 -1.26713 0.25734 H -5.42079 0.29972 -1.18116 H -5.23174 -1.95939 0.87137 C -6.73588 -2.10650 -0.65610 C -6.67514 -0.39913 1.20199 H -6.14717 -2.75921 -1.31074 H -7.41265 -2.73767 -0.06880 H -7.35178 -1.45847 -1.29298 H -6.05846 0.16045 1.91352 H -7.27248 0.32351 0.63030 H -7.36833 -1.01892 1.78197 F 1.13044 -2.40623 3.10103 F -0.17964 -2.97394 -2.07921 F 4.86716 -1.63826 -0.70048 50 LsZr_S_28M_Decane_C8_TSH7_Z Si 2.07140 -1.50395 1.58165 O 0.62739 -0.73211 1.25834 O 3.30252 -0.35654 1.59738 Si 3.61355 0.41640 0.12853 O 2.40858 -2.59617 0.34907 Si 2.65161 -1.89260 -1.16511 O 3.91057 -0.78427 -1.01292 O 1.27914 -1.06697 -1.59847 O 2.27958 1.29361 -0.32397 Zr 0.48299 0.34721 -0.42213 C -0.44072 2.59614 -0.48307 C 0.33433 3.47782 -1.45410 C -1.57587 1.91059 -0.94299 C -0.19132 2.71342 1.02813 H 0.11433 3.18994 -2.48818 H 0.04152 4.53061 -1.34171 H 1.41572 3.41281 -1.30702 H -1.14066 0.31560 -1.46396 H -1.87435 2.08481 -1.97532 C -2.69436 1.42523 -0.03059 H 0.15129 1.74864 1.48209 H -1.14320 2.90347 1.54156 C 0.84515 3.76770 1.43827 H -3.14647 2.32170 0.42259 H -2.29396 0.84576 0.81611 C -3.77561 0.60773 -0.74878 H 1.82284 3.54107 1.00757 H 0.53805 4.76550 1.11043 H 0.94578 3.78481 2.52749 H -3.30279 -0.24926 -1.24625 H -4.22126 1.22470 -1.54152 C -4.87817 0.11554 0.19967 H -5.32635 0.97921 0.70892 H -4.42750 -0.51037 0.98377 C -5.96612 -0.69111 -0.52609 H -5.48501 -1.51219 -1.07654 C -7.05216 -1.28767 0.39225 H -6.44940 -0.05402 -1.28251 H -6.54545 -1.88921 1.16240 C -7.97204 -2.22289 -0.40945 C -7.87892 -0.20231 1.10130 H -7.40161 -3.02469 -0.89246 H -8.72552 -2.68575 0.23799 H -8.50174 -1.66752 -1.19420 H -7.25952 0.43604 1.74041 H -8.38200 0.44059 0.36706 H -8.65176 -0.65425 1.73325 F 4.93006 1.34732 0.29728 F 3.06495 -3.04397 -2.22625 F 2.03055 -2.27734 3.00446 50 LsZr_S_28M_Decane_C3_TSC1 Si 2.09514 -1.28520 1.73971 O 1.62017 0.31129 1.65171 O 3.51798 -1.48188 0.85857 Si 3.41281 -1.24504 -0.80773 O 0.92002 -2.25236 1.02832 Si 0.69995 -1.96122 -0.62044 O 2.18081 -2.23308 -1.38185 O 0.27353 -0.37994 -0.83248 O 3.02199 0.34957 -1.09387 Zr 1.43619 1.14863 -0.15951 C -0.27302 2.54928 -0.86498 C 0.55526 3.66691 -0.54219 H -0.38871 2.32889 -1.92814 C -1.41822 2.09818 0.04935 C 0.19103 4.59852 0.59865 H 1.02710 4.15724 -1.39091 C 2.53247 3.21229 0.20126 H -1.86785 2.96334 0.55607 H -1.06589 1.44182 0.87345 C -2.50543 1.33326 -0.72163 H -0.74954 5.10158 0.33884 H 0.02712 4.06364 1.53858 H 0.95150 5.36424 0.76596 H 3.30678 2.72725 -0.42081 H 2.64243 2.86513 1.24575 H -2.04183 0.47958 -1.22772 H -2.90900 1.99371 -1.50199 C -3.64719 0.84439 0.18046 H -4.08546 1.70354 0.70641 H -3.23623 0.17912 0.95377 C -4.73192 0.09262 -0.60684 H -4.25125 -0.72618 -1.16079 C -5.87320 -0.49796 0.24775 H -5.16480 0.76482 -1.36366 H -5.41568 -1.11668 1.03627 C -6.74920 -1.42478 -0.62218 H -6.08999 -2.13456 -1.13997 H -7.23222 -0.82374 -1.40675 F -0.39927 -3.00467 -1.19594 F 2.34294 -1.75270 3.27103 F 4.81990 -1.65903 -1.49541 H 2.73308 4.27935 0.18506 C -7.81579 -2.21387 0.14969 H -8.57181 -1.55704 0.59298 H -8.33680 -2.91308 -0.51341 H -7.36161 -2.79772 0.95959 C -6.70723 0.60241 0.92552 H -7.19220 1.23649 0.17127 H -7.49109 0.17877 1.56170 H -6.08777 1.24700 1.55791 50 LsZr_S_28M_Decane_C3_TSC2M Si 1.74751 -1.70111 1.55877 O 1.24007 -0.12738 1.74927 O 3.31358 -1.70592 0.93253 Si 3.49973 -1.08007 -0.62074 O 0.75691 -2.47020 0.43906 Si 0.82375 -1.80313 -1.10954 O 2.42742 -1.89117 -1.62836 O 0.37477 -0.21390 -1.03647 O 3.10810 0.53982 -0.59423 Zr 1.34491 1.11122 0.16516 C -0.21671 2.64388 -0.56018 C 0.61731 3.68320 -0.06194 H -0.27557 2.50915 -1.64037 C -1.35054 2.08561 0.29500 C 2.17683 3.04115 1.25490 H 0.25827 4.21896 0.81579 C 1.41010 4.52161 -1.04527 H -1.72786 2.86096 0.97723 H -1.00045 1.27259 0.98253 C -2.49695 1.49670 -0.54100 H 1.82995 2.57696 2.19539 H 3.13300 2.57032 0.95351 H 2.38701 4.08719 1.45915 H 0.72295 5.22773 -1.52745 H 1.85378 3.90464 -1.83386 H -2.07594 0.75491 -1.22973 H -2.92442 2.30203 -1.15381 C -3.59965 0.84923 0.30804 H -3.97033 1.58041 1.03925 H -3.17007 0.01737 0.88475 C -4.76134 0.32505 -0.55051 H -4.35027 -0.33881 -1.32434 C -5.85538 -0.44281 0.22051 H -5.22690 1.16841 -1.08353 H -5.36669 -1.26777 0.76311 C -6.85384 -1.06594 -0.77809 H -6.28332 -1.61957 -1.53619 H -7.37190 -0.25603 -1.31286 F -0.10703 -2.68493 -2.10183 F 1.73096 -2.51753 2.95857 F 5.02117 -1.32664 -1.11999 H 2.20700 5.09368 -0.56416 C -7.88855 -2.01030 -0.15018 H -8.55500 -1.48573 0.54266 H -8.51415 -2.46952 -0.92333 H -7.39661 -2.81868 0.40429 C -6.56436 0.45434 1.24932 H -7.06204 1.29546 0.74823 H -7.32457 -0.09878 1.81015 H -5.86035 0.86725 1.97948 50 LsZr_S_28M_Decane_C6_TSC4 Si -2.46756 -0.15641 1.60913 O -0.87980 0.34534 1.51392 O -2.54935 -1.80787 1.32357 Si -2.03183 -2.25432 -0.22152 O -3.34784 0.61530 0.39515 Si -2.96068 0.21531 -1.19633 O -3.02495 -1.45604 -1.33082 O -1.40998 0.74157 -1.51375 O -0.47615 -1.74836 -0.43566 Zr 0.05780 0.21497 -0.25408 C 2.19695 -0.66716 -0.70647 C 2.54006 -1.55418 0.48658 H 2.01692 -1.16041 -1.66276 C 2.59823 0.68733 -0.74409 C 4.01031 -2.05383 0.52773 H 2.35326 -1.00417 1.42557 H 1.86713 -2.41946 0.49911 H 2.75041 1.17732 -1.70210 H 3.21971 1.08068 0.05634 C 1.17757 2.26836 -0.21303 C 4.26059 -2.79383 1.85148 H 4.66467 -1.16824 0.49523 C 4.33258 -2.92836 -0.69953 H 0.74976 2.21492 0.80974 H 0.33948 2.45548 -0.91885 C 2.17291 3.41471 -0.30068 H 4.02222 -2.15521 2.71015 H 3.63243 -3.69113 1.91710 H 5.30495 -3.10621 1.95028 H 4.05338 -2.37843 -1.60747 H 3.69657 -3.82502 -0.67153 C 5.80593 -3.34475 -0.81271 H 2.67096 3.38247 -1.27984 C 1.56376 4.82625 -0.11519 H 2.95994 3.27325 0.45416 H 6.46321 -2.46658 -0.82249 H 6.11569 -3.98587 0.01913 H 5.98029 -3.90175 -1.73951 H 0.77515 4.95105 -0.87166 C 2.64321 5.89128 -0.36810 C 0.93276 5.01054 1.27369 H 3.08075 5.78805 -1.36785 H 2.22407 6.89979 -0.28487 H 3.45397 5.80433 0.36631 H 0.10588 4.31314 1.44637 H 1.67957 4.85540 2.06326 H 0.53607 6.02530 1.38541 F -4.04058 0.89545 -2.19480 F -3.12210 0.19421 3.04918 F -2.22532 -3.85405 -0.39677 50 LsZr_S_28M_Decane_C6_TSC8 Si 1.30286 -1.44132 1.74847 O 0.78495 0.12143 1.50964 O 2.74104 -1.67771 0.89782 Si 2.63859 -1.60141 -0.78203 O 0.16731 -2.51401 1.12853 Si -0.05397 -2.37433 -0.53990 O 1.43993 -2.67216 -1.26955 O -0.51745 -0.83281 -0.90040 O 2.20752 -0.04997 -1.21673 Zr 0.59632 0.79815 -0.38326 C -1.11615 1.97198 -1.41594 C -0.19085 3.04300 -1.43499 H -1.27533 1.40992 -2.33515 C -2.17080 1.84784 -0.31854 C 1.59692 2.97888 -0.21034 H 0.34637 3.24126 -2.35963 H -0.39159 3.93327 -0.84215 H -2.51188 2.84648 -0.00730 H -1.75287 1.39783 0.61378 C -3.35997 0.97174 -0.74015 C 2.33620 4.07571 -0.96565 H 2.33391 2.13921 -0.10917 C 1.11441 3.39272 1.19504 H -2.96549 -0.00312 -1.04429 H -3.82905 1.42284 -1.62545 C -4.40635 0.80644 0.37037 H 2.69008 3.71818 -1.93796 H 1.68593 4.94321 -1.13303 H 3.21126 4.42652 -0.40546 H 0.43553 2.63882 1.62851 H 0.51378 4.30649 1.09351 C 2.25114 3.61865 2.20722 H -4.79003 1.79838 0.65060 C -5.59719 -0.09789 -0.01061 H -3.92394 0.39376 1.26961 H 2.82901 2.69994 2.35122 H 2.93366 4.40728 1.87526 H 1.84303 3.91415 3.17925 H -6.00107 0.26409 -0.96865 C -6.71052 0.01156 1.04403 C -5.17374 -1.56557 -0.19002 H -7.05891 1.04570 1.15054 H -7.57190 -0.61039 0.77495 H -6.34968 -0.32464 2.02452 H -4.40448 -1.68650 -0.95976 H -4.77200 -1.96626 0.74959 H -6.03139 -2.18463 -0.47673 F -1.12114 -3.49607 -1.02335 F 1.55970 -1.75793 3.31767 F 4.06194 -2.03352 -1.42484 50 LsZr_S_28M_Decane_C7_TSC8M Si 1.37823 -1.98659 1.48301 O 0.77809 -0.45523 1.73243 O 2.98575 -1.87688 0.98518 Si 3.25625 -1.14228 -0.50629 O 0.51671 -2.72595 0.24232 Si 0.66406 -1.95278 -1.25066 O 2.30542 -1.93187 -1.64423 O 0.13036 -0.39429 -1.11172 O 2.78768 0.45370 -0.41187 Zr 0.94309 0.89174 0.24172 C -0.62860 2.40053 -0.49747 C 0.17647 3.45069 0.02817 H -0.65790 2.27297 -1.57941 C -1.76557 1.80580 0.32567 C 1.56230 2.77750 1.52102 H -0.22688 4.01130 0.87156 C 0.99633 4.27147 -0.95947 H -2.18326 2.56324 1.00483 H -1.40534 1.00119 1.01985 C -2.87319 1.18113 -0.53642 H 1.01517 2.33504 2.37172 H 2.53601 2.25627 1.41220 H 1.78483 3.80977 1.77135 H 0.25269 4.87608 -1.49927 H 1.43610 3.60444 -1.71270 C 2.07458 5.20310 -0.39473 H -2.41228 0.46008 -1.22175 H -3.31857 1.97372 -1.15286 C -3.96604 0.48761 0.28884 H 1.67724 5.83584 0.40763 H 2.93129 4.64635 -0.00484 H 2.44234 5.86448 -1.18526 H -4.38471 1.20242 1.01039 H -3.51352 -0.32419 0.87670 C -5.08535 -0.08862 -0.59177 H -4.63119 -0.73437 -1.35661 C -6.15557 -0.90326 0.16313 H -5.57989 0.73168 -1.13466 H -5.63924 -1.70507 0.71245 C -7.12423 -1.55958 -0.83364 C -6.93129 -0.05065 1.18104 H -6.58989 -2.19968 -1.54497 H -7.86753 -2.17632 -0.31548 H -7.66488 -0.79630 -1.40833 H -6.27697 0.36449 1.95510 H -7.43557 0.78630 0.68007 H -7.69935 -0.64946 1.68366 F -0.14213 -2.80720 -2.36805 F 1.29806 -2.89624 2.82229 F 4.82150 -1.29067 -0.89847 50 LsZr_S_28M_Decane_C7_TSC9 Si 2.21557 -1.28296 1.67851 O 1.72727 0.30550 1.54780 O 3.34650 -1.60418 0.46958 Si 2.79648 -1.55281 -1.12378 O 0.90091 -2.29728 1.42446 Si 0.23978 -2.15834 -0.12323 O 1.45379 -2.55651 -1.22689 O -0.20901 -0.58994 -0.36677 O 2.35759 0.01399 -1.48546 Zr 1.10180 0.96475 -0.24307 C -0.74089 2.32568 -0.72678 C 0.09963 3.42980 -0.38270 H -0.90351 2.18883 -1.80076 C -1.91472 1.88643 0.16376 C -0.11274 4.14501 0.93503 H 0.43270 4.06430 -1.20128 C 2.26535 2.99327 -0.28419 H -2.41708 2.77004 0.58484 H -1.58184 1.29030 1.02911 C -2.93567 1.05118 -0.62421 H -1.06038 4.69655 0.87165 H -0.20279 3.44917 1.77505 H 0.67661 4.86347 1.15673 H 2.54032 2.57856 -1.27637 H 2.75955 2.35791 0.48725 C 2.82625 4.40205 -0.16902 H -2.42145 0.18495 -1.05430 H -3.31595 1.65402 -1.46161 C -4.11184 0.57316 0.23854 H 2.28412 5.10785 -0.81014 H 2.77923 4.76739 0.86061 H 3.87862 4.42686 -0.47601 H -4.62047 1.44363 0.67526 H -3.72341 -0.01850 1.08006 C -5.11047 -0.28214 -0.55664 H -4.56339 -1.12091 -1.00999 C -6.28406 -0.84981 0.26760 H -5.51684 0.30949 -1.39162 H -5.85962 -1.37610 1.13615 C -7.07538 -1.87230 -0.56428 C -7.21969 0.25425 0.78723 H -6.43102 -2.69087 -0.90481 H -7.89611 -2.30625 0.01856 H -7.51133 -1.39625 -1.45223 H -6.69615 0.96810 1.43233 H -7.65682 0.81364 -0.05048 H -8.04461 -0.17491 1.36766 F -0.98425 -3.21084 -0.27378 F 2.87946 -1.58904 3.12485 F 3.96514 -2.09299 -2.10791 50 LsZr_R_28M_Decane_C7_TSC8M Si 1.88240 -1.31365 1.72502 O 1.20974 0.21073 1.65826 O 3.38274 -1.28849 0.95845 Si 3.37206 -0.98588 -0.70028 O 0.90162 -2.38841 0.88349 Si 0.77649 -2.06257 -0.76845 O 2.33545 -2.10215 -1.41022 O 0.15359 -0.54493 -0.96963 O 2.78694 0.54975 -0.95854 Zr 1.03307 1.08999 -0.13715 C -0.78355 2.29131 -0.89495 C -0.10066 3.49961 -0.55066 H -0.86299 2.05560 -1.95702 C -1.80271 1.62965 0.03465 C -0.64914 4.45036 0.50545 H 0.36138 4.00978 -1.39506 C 1.79720 3.27619 0.42592 H -2.34584 2.37830 0.62640 H -1.31235 0.98548 0.80459 C -2.79822 0.74138 -0.72849 H -0.92255 3.90048 1.41285 H 0.10977 5.18249 0.79578 H 2.71811 2.73473 0.12510 H 1.64787 3.14790 1.50823 H -2.23093 0.03655 -1.34617 H -3.37885 1.37837 -1.41021 C -3.74695 -0.03474 0.19551 H -4.29719 0.67213 0.83128 H -3.15185 -0.66748 0.87003 C -4.73001 -0.91900 -0.58656 H -4.15402 -1.56238 -1.26673 C -5.63515 -1.81477 0.28404 H -5.36459 -0.28459 -1.22461 H -4.98243 -2.42527 0.92628 C -6.45147 -2.76781 -0.60361 C -6.56856 -0.99726 1.19214 H -5.79785 -3.38535 -1.23019 H -7.07240 -3.43801 0.00199 H -7.11862 -2.20288 -1.26771 H -6.01226 -0.36687 1.89403 H -7.21726 -0.34487 0.59251 H -7.21412 -1.65830 1.78163 F -0.12148 -3.21909 -1.46479 F 2.06848 -1.82080 3.25274 F 4.87096 -1.17538 -1.28573 H 1.99117 4.32501 0.21809 C -1.88087 5.19304 -0.04817 H -2.67679 4.49645 -0.32846 H -2.27482 5.88213 0.70568 H -1.61821 5.77817 -0.93626 50 LsZr_R_28M_Decane_C7_TSC9 Si 1.39494 -1.68947 1.63828 O 0.80539 -0.13474 1.65323 O 2.99578 -1.67079 1.10453 Si 3.24534 -1.18184 -0.48850 O 0.51075 -2.61144 0.54528 Si 0.63698 -2.08228 -1.05205 O 2.27107 -2.13507 -1.47158 O 0.10904 -0.51861 -1.14472 O 2.78115 0.41103 -0.64157 Zr 0.95240 0.96340 -0.03248 C -0.64494 2.34876 -0.93915 C 0.16423 3.44838 -0.53459 H -0.70441 2.11092 -2.00074 C -1.76021 1.85700 -0.02262 C 1.76490 3.02098 0.87764 H -0.22427 4.08131 0.26174 C 0.97576 4.17152 -1.59232 H -2.20034 2.70264 0.52620 H -1.36763 1.19569 0.79380 C -2.85392 1.06241 -0.75240 H 1.78141 2.21879 1.65428 H 2.68735 2.91723 0.28631 H 0.31322 4.86615 -2.12305 H 1.38197 3.47350 -2.33254 H -2.38084 0.23676 -1.29588 H -3.31870 1.71900 -1.50041 C -3.92732 0.51547 0.19894 H -4.37132 1.35018 0.75834 H -3.45008 -0.14104 0.94105 C -5.02478 -0.27003 -0.53536 H -4.54941 -1.06678 -1.12478 C -6.08926 -0.90674 0.38168 H -5.52704 0.39139 -1.25793 H -5.56383 -1.52811 1.12283 C -7.01510 -1.82394 -0.43380 C -6.91303 0.14743 1.13949 H -6.44627 -2.60566 -0.95026 H -7.75495 -2.31242 0.21072 H -7.56114 -1.24856 -1.19269 H -6.28730 0.77220 1.78581 H -7.43585 0.80747 0.43465 H -7.66946 -0.33129 1.77181 F -0.19134 -3.09532 -2.00939 F 1.33470 -2.37467 3.10607 F 4.80327 -1.39907 -0.87750 H 1.80219 4.75047 -1.17266 C 1.72539 4.34397 1.63053 H 1.72910 5.20067 0.94787 H 0.82819 4.41322 2.25588 H 2.59626 4.44779 2.28833 17 LsZr_Methane Si 0.97216 -1.60370 -0.37849 O -0.69983 -1.68123 -0.39486 O 1.46721 -1.07320 1.13998 Si 0.97252 0.47518 1.57695 O 1.46279 -0.45072 -1.50154 Si 0.96893 1.12992 -1.20071 O 1.46350 1.52697 0.35835 O -0.70341 1.18266 -1.25688 O -0.69903 0.49610 1.65349 Zr -1.67829 -0.00140 0.00189 C -3.92935 -0.00001 -0.00022 H -4.33892 -0.29493 -0.97909 H -4.34013 -0.69900 0.74516 H -4.33723 0.99621 0.23275 F 1.65370 -3.02999 -0.71548 F 1.64880 2.13503 -2.26828 F 1.65345 0.89824 2.98045 20 LsZr_Ethane Si 1.03232 -0.94030 -1.42683 O -0.62120 -0.69677 -1.50168 O 1.39105 -1.75269 0.00291 Si 1.03293 -0.93520 1.42990 O 1.79338 0.55956 -1.35860 Si 1.45634 1.49785 -0.00289 O 1.79404 0.56434 1.35595 O -0.17552 1.86565 -0.00316 O -0.62053 -0.69139 1.50466 Zr -1.42970 0.32443 -0.00016 C -3.64899 0.69003 -0.00010 H -3.91457 1.30082 -0.88019 H -3.91425 1.30081 0.88012 C -4.46544 -0.62369 0.00008 H -4.24970 -1.23623 0.88513 H -5.54689 -0.43641 0.00045 H -4.25025 -1.23609 -0.88520 F 2.38270 2.82308 -0.00545 F 1.58348 -1.78138 -2.69266 F 1.58470 -1.77177 2.69845 26 LsZr_Butane_C2 Si 1.51519 1.66628 -0.37916 O -0.14381 1.61525 -0.57616 O 2.21274 0.51500 -1.38958 Si 1.81744 -1.08879 -1.06891 O 1.88349 1.23801 1.20642 Si 1.47114 -0.32798 1.66547 O 2.16806 -1.37947 0.55105 O -0.19078 -0.48993 1.58878 O 0.17346 -1.29187 -1.30232 Zr -1.01086 -0.13751 -0.19351 C -3.23233 -0.35465 -0.42030 C -3.63531 -1.72095 0.17700 H -3.44889 -0.35955 -1.50567 C -3.96136 0.84589 0.22601 H -3.07174 -2.55078 -0.27299 H -3.46040 -1.75171 1.26164 H -4.69773 -1.95263 0.02024 H -3.53855 1.78923 -0.15356 H -3.78022 0.84318 1.31259 C -5.48267 0.87646 -0.01811 H -5.69873 0.90587 -1.09217 H -5.97161 -0.00875 0.40127 H -5.93577 1.76015 0.44442 F 2.12629 3.12695 -0.70848 F 2.69645 -2.07020 -2.00676 F 2.04724 -0.63500 3.14501 29 LsZr_2M_Butane_C4 Si -2.05241 -1.13560 -1.14110 O -0.44729 -1.54780 -0.91169 O -2.12168 0.43226 -1.74858 Si -1.52304 1.64032 -0.74052 O -2.82250 -1.13488 0.35565 Si -2.26024 -0.00920 1.47316 O -2.31771 1.50271 0.73721 O -0.66699 -0.36606 1.83642 O 0.10870 1.36925 -0.49447 Zr 0.60372 -0.38265 0.30675 C 2.77553 -0.85292 0.63569 H 2.99911 -1.78622 0.08955 H 2.97906 -1.06281 1.69996 C 3.67908 0.29992 0.13878 H 3.43976 1.21882 0.69588 C 5.20444 0.05699 0.26798 H 3.46565 0.52474 -0.91958 H 5.40504 -0.20839 1.31661 C 5.97495 1.34539 -0.06188 C 5.67816 -1.10053 -0.62300 H 5.67117 2.17073 0.59246 H 7.05477 1.20023 0.05595 H 5.79077 1.65316 -1.09910 H 5.17693 -2.04167 -0.37300 H 5.47970 -0.87993 -1.68017 H 6.75658 -1.25954 -0.51248 F -1.81251 3.09289 -1.38890 F -3.20320 -0.02019 2.78681 F -2.80659 -2.15021 -2.14896 47 LsZr_S_3M_Decane_C8 Si -1.71784 -1.80971 -1.28937 O -0.74465 -0.47607 -1.54746 O -3.32363 -1.30575 -1.23232 Si -3.71823 -0.26403 0.02913 O -1.34573 -2.47056 0.21486 Si -1.65172 -1.50167 1.55721 O -3.25974 -1.01070 1.46614 O -0.66860 -0.15309 1.48021 O -2.83078 1.14235 -0.14233 Zr -0.85123 0.96002 -0.16747 C 0.39046 2.82932 -0.32656 C 1.72740 2.38792 0.31863 C -0.22975 4.05726 0.37076 H 0.58135 3.07633 -1.38687 C 2.34249 1.15480 -0.37037 H 2.45816 3.21213 0.28943 H 1.57860 2.16789 1.38867 H -0.51797 3.80183 1.40407 C -1.44569 4.63551 -0.36861 C 3.68703 0.71840 0.23120 H 1.66024 0.27994 -0.31674 H 2.46647 1.36433 -1.44173 H -2.26514 3.90860 -0.43850 H -1.83621 5.52053 0.14434 H -1.17413 4.93111 -1.38883 C 4.29121 -0.50539 -0.47364 H 4.37523 1.57190 0.17662 H 3.54892 0.49471 1.29822 C 5.62714 -1.00550 0.11809 H 3.56224 -1.32726 -0.43044 H 4.43626 -0.27965 -1.54098 C 5.97196 -2.38392 -0.47145 H 5.48907 -1.12511 1.20470 C 6.76752 0.01066 -0.10528 H 5.15741 -3.09672 -0.29968 H 6.13115 -2.31216 -1.55537 H 6.87959 -2.80381 -0.02632 H 6.44651 0.99801 0.25034 H 6.93917 0.11267 -1.18715 C 8.08702 -0.34790 0.59337 H 7.93710 -0.47492 1.67248 H 8.51823 -1.27591 0.20378 H 8.82949 0.44498 0.45137 F -1.41542 -2.35441 2.91144 F -1.53643 -2.93402 -2.43823 F -5.31193 0.01115 0.03637 H 0.53488 4.84437 0.47398 19 LsZr_Methane_SBM_TSC1 Si -1.36298 1.44882 0.02056 O 0.24639 1.84134 0.02382 O -1.69176 0.48369 1.36667 Si -0.83537 -0.95713 1.41545 O -1.69492 0.51883 -1.34920 Si -0.83933 -0.92045 -1.43814 O -1.13139 -1.78311 -0.02188 O 0.79751 -0.57045 -1.50769 O 0.80140 -0.60841 1.48852 Zr 1.64778 0.39050 0.00153 H 2.92525 1.95001 0.01303 C 3.94934 -0.29696 0.00038 H 3.50184 1.10664 0.00783 H 4.98551 0.04911 -0.00117 H 3.81113 -0.92392 0.89639 H 3.80767 -0.92009 -0.89793 F -1.31941 -1.78773 -2.71609 F -1.31146 -1.85719 2.67207 F -2.33902 2.73911 0.03803 49 LsZr_S_3M_Decane_SBM_TSC8 Si 3.63221 -0.77288 -0.26835 O 3.04873 0.73192 -0.61775 O 2.79614 -1.91351 -1.19696 Si 1.14210 -1.92455 -0.92873 O 3.31567 -1.12875 1.35225 Si 1.68467 -1.08659 1.74196 O 0.88328 -2.16256 0.71733 O 1.08859 0.44453 1.47127 O 0.50857 -0.43474 -1.35073 Zr 1.08732 1.20490 -0.38905 H 1.71075 2.84273 -1.36231 C -0.53830 2.96348 -0.38572 C -1.57081 1.84030 -0.17857 C 0.04043 3.58081 0.90747 H -1.11972 0.90670 0.24137 H -2.25930 2.13571 0.62458 H 0.98192 3.07029 1.22562 H -0.64183 3.41516 1.74989 C 0.37234 5.07142 0.75393 H -0.54115 5.64215 0.55461 H 1.06541 5.23632 -0.07754 H 0.69178 2.96834 -1.17046 H -0.96813 3.73671 -1.02878 C -2.34063 1.46577 -1.45654 H -1.62505 1.28699 -2.27035 C -3.23013 0.21971 -1.30324 H -3.67327 -0.00890 -2.28161 H -2.94853 2.32979 -1.75827 C -4.35741 0.37531 -0.26991 H -3.93222 0.51650 0.73499 H -4.92165 1.29175 -0.49981 C -5.34786 -0.80803 -0.21384 H -5.75184 -0.95457 -1.22849 F 5.22004 -0.93596 -0.54410 F 1.46696 -1.55822 3.27651 F 0.43928 -3.12131 -1.76394 H 0.83355 5.46771 1.66342 H -2.58980 -0.63333 -1.04720 C -6.52970 -0.45366 0.71344 H -6.15369 -0.34275 1.74117 H -6.91757 0.53151 0.41919 C -7.68495 -1.46442 0.69664 H -8.51423 -1.11616 1.32187 H -8.06979 -1.60382 -0.32094 H -7.37720 -2.44459 1.07556 C -4.65300 -2.10978 0.21982 H -4.22129 -1.99935 1.22343 H -5.35528 -2.94880 0.24784 H -3.84473 -2.38699 -0.46445 47 LsZr_S_3M_Decane_C8_TSH9_E Si 2.39398 -1.74021 -1.21890 O 1.34543 -0.50179 -1.62815 O 1.96887 -2.32538 0.29553 Si 2.11578 -1.21820 1.56492 O 3.95038 -1.11179 -1.11158 Si 4.18965 0.02719 0.10840 O 3.71230 -0.67232 1.55930 O 3.21363 1.34372 -0.19371 O 1.10012 0.06071 1.29687 Zr 1.25239 1.09582 -0.45512 C -0.86082 2.00474 0.35851 C -1.81580 0.92451 -0.12992 H -0.65756 2.03849 1.42936 C -0.54416 3.12916 -0.40533 H -1.48077 -0.06528 0.21239 H -1.02547 3.24162 -1.37600 H 0.89716 2.80181 -1.30412 C -0.04288 4.41424 0.21832 H 0.56068 4.22044 1.11061 H -0.91319 5.00523 0.53031 F 5.75833 0.42186 0.17297 F 2.35898 -2.93699 -2.30833 F 1.81515 -1.98306 2.96124 H 0.54621 5.00732 -0.48453 C -3.26390 1.14127 0.36748 H -3.26016 1.15325 1.46553 H -3.60465 2.13394 0.04355 H -1.82655 0.90029 -1.23137 C -4.23653 0.06540 -0.13651 H -3.86732 -0.92179 0.16984 H -4.24270 0.06943 -1.23653 C -5.66771 0.28028 0.38043 H -5.97186 1.31216 0.15148 H -5.67399 0.19392 1.47756 C -6.72610 -0.67856 -0.20474 H -6.69420 -0.58109 -1.30203 C -8.13297 -0.24791 0.26262 H -8.24182 0.83114 0.08575 H -8.20370 -0.38988 1.35099 C -9.29257 -0.98009 -0.42695 H -9.28827 -2.05310 -0.20813 H -10.25668 -0.58105 -0.09334 H -9.24044 -0.85957 -1.51594 C -6.43151 -2.14437 0.15516 H -5.45352 -2.46524 -0.21830 H -6.43784 -2.28118 1.24462 H -7.17913 -2.82031 -0.27206 50 LsZr_S_28M_Decane_C2 Si -1.63543 -1.96228 -0.96567 O -0.69209 -0.58805 -1.06449 O -3.16525 -1.61032 -1.57483 Si -4.02967 -0.44348 -0.72330 O -1.81618 -2.38119 0.65309 Si -2.61654 -1.25675 1.62112 O -4.09826 -0.93453 0.88336 O -1.72325 0.14599 1.68496 O -3.19636 1.00287 -0.80867 Zr -1.33975 1.02961 -0.08999 C -0.20451 2.93043 -0.03469 C 0.97603 2.27743 0.72317 H 0.60850 1.42012 1.34578 C 2.12975 1.76386 -0.15487 H 2.59178 2.61742 -0.66611 H 1.73910 1.10519 -0.94615 C 3.20342 1.01041 0.64431 H 2.75206 0.13157 1.12654 H 3.56842 1.65655 1.45562 C 4.39136 0.56426 -0.22156 H 4.81827 1.44687 -0.71625 H 4.02849 -0.09710 -1.02159 C 5.47459 -0.16445 0.58827 H 5.00565 -1.00417 1.12128 C 6.65762 -0.71104 -0.23862 H 5.86548 0.51236 1.36359 H 6.24344 -1.35200 -1.03338 C 7.55234 -1.59587 0.65574 F -2.87246 -1.89522 3.08678 F -5.52699 -0.32483 -1.32574 F -0.99543 -3.20389 -1.78330 H 1.36919 2.96422 1.49164 H 7.99787 -0.96908 1.44226 H 6.91185 -2.32553 1.16975 C 0.18910 3.91807 -1.12933 H -0.70374 4.34002 -1.60498 H 0.77554 4.76208 -0.73026 H 0.78709 3.44717 -1.91630 C -1.19386 3.53954 0.98233 H -0.69525 4.18783 1.71824 H -1.97638 4.12063 0.48268 H -1.70856 2.77765 1.61268 C 8.66195 -2.35108 -0.08908 H 9.39818 -1.66999 -0.52895 H 9.19981 -3.02041 0.59115 H 8.24489 -2.96262 -0.89849 C 7.46046 0.41921 -0.90489 H 7.89015 1.08552 -0.14510 H 8.28377 0.02440 -1.50881 H 6.83321 1.02503 -1.56704 50 LsZr_S_28M_Decane_C4 Si -1.52235 -2.41383 -0.39017 O -0.27097 -1.40102 -0.83235 O -2.91334 -1.94152 -1.21214 Si -3.47053 -0.39309 -0.85755 O -1.81573 -2.22505 1.25554 Si -2.32019 -0.69005 1.73634 O -3.67179 -0.29678 0.81012 O -1.10718 0.40652 1.42522 O -2.30968 0.71094 -1.32583 Zr -0.50189 0.55312 -0.49260 C 1.11145 2.00952 -0.89337 C 2.05349 1.32845 0.11440 H 1.47162 0.73794 0.87458 C 3.06264 0.37728 -0.55188 H 3.70543 0.97591 -1.20896 H 2.53058 -0.33169 -1.20407 C 3.90628 -0.40908 0.46226 H 3.22760 -0.98669 1.10635 H 4.43506 0.29558 1.12188 C 4.93256 -1.37687 -0.16473 H 4.39618 -2.01302 -0.88650 C 5.51570 -2.30007 0.92642 H 4.68017 -2.75250 1.47754 C 6.42573 -3.41847 0.40003 H 6.06836 -1.68641 1.65289 H 5.90318 -4.03100 -0.34466 F -2.73251 -0.72525 3.30183 F -4.88968 -0.14349 -1.59488 F -1.19901 -3.96677 -0.71294 H 7.33302 -3.02220 -0.06792 H 1.60628 2.24049 -1.83875 H 2.58509 2.05052 0.75022 C 0.27521 3.18212 -0.34652 H -0.23400 3.66631 -1.19141 H -0.55725 2.81123 0.31139 C 0.97931 4.27526 0.49862 H 1.43005 3.79207 1.37622 C -0.04786 5.30055 1.00317 H 0.43405 6.06239 1.62567 H -0.53348 5.81251 0.16302 H -0.82927 4.82055 1.60359 H 6.73826 -4.07968 1.21536 C 6.03825 -0.61811 -0.91845 H 5.62777 0.03126 -1.69923 H 6.61290 0.01028 -0.22516 H 6.73704 -1.30494 -1.40612 C 2.09221 4.95442 -0.31208 H 2.84241 4.23248 -0.65259 H 1.67667 5.45165 -1.19780 H 2.60161 5.71449 0.29018 50 LsZr_S_28M_Decane_C5 Si 2.58386 1.64431 -0.28812 O 1.01711 1.52584 -0.85289 O 3.52274 0.47566 -1.05431 Si 3.08356 -1.12010 -0.74623 O 2.59160 1.30295 1.35869 Si 2.11009 -0.25352 1.79137 O 3.07317 -1.33060 0.92276 O 0.51684 -0.47294 1.35813 O 1.53958 -1.36878 -1.33004 Zr 0.08260 -0.22058 -0.59534 C -2.02883 -0.53824 -1.16243 C -2.51770 0.50960 -0.14656 H -1.78088 0.61844 0.69234 C -2.74442 1.89067 -0.78736 H -3.49587 1.76847 -1.57938 H -1.82358 2.22561 -1.29108 C -3.20771 2.99693 0.18308 H -4.11306 2.63586 0.69683 C -3.59715 4.25652 -0.62056 H -4.27529 3.95505 -1.43076 H -2.69664 4.66036 -1.10527 C -4.27505 5.35819 0.20571 H -3.60561 5.77107 0.96751 H -5.16743 4.97424 0.71487 F 2.35387 -0.47156 3.37708 F 4.16420 -2.12133 -1.41676 F 3.22048 3.11014 -0.54554 H -2.50989 -0.42951 -2.13724 H -3.42628 0.19334 0.38543 C -2.01527 -1.99977 -0.66983 H -1.73743 -2.63674 -1.51815 H -1.20435 -2.15982 0.08996 C -3.29927 -2.54709 -0.01027 H -3.56162 -1.91526 0.84737 H -4.12342 -2.45867 -0.73264 C -3.19809 -4.00808 0.47643 H -2.33274 -4.07630 1.15343 H -4.58920 6.18657 -0.43818 C -4.45543 -4.38295 1.27792 H -5.35085 -4.32366 0.64617 H -4.38558 -5.40627 1.66316 H -4.59934 -3.70941 2.13055 C -2.98273 -5.00022 -0.67867 H -3.81050 -4.94237 -1.39744 H -2.05009 -4.81159 -1.22110 H -2.94009 -6.02792 -0.30155 C -2.13862 3.30751 1.24488 H -1.91522 2.43642 1.87058 H -1.20388 3.62770 0.76696 H -2.46420 4.10698 1.91734 50 LsZr_S_28M_Decane_C9 Si -1.39922 -2.13170 -0.38538 O -0.55080 -0.76555 -0.83693 O -2.88720 -2.12945 -1.17174 Si -3.91067 -0.85219 -0.77738 O -1.69771 -2.05699 1.26848 Si -2.66764 -0.77981 1.78789 O -4.09518 -0.84579 0.89450 O -1.89224 0.65988 1.47214 O -3.18171 0.57444 -1.24336 Zr -1.39908 1.00044 -0.45232 C -0.40399 2.93100 -0.85895 C 0.74175 2.61199 0.13193 H 0.40441 1.80953 0.85079 C 1.93966 2.01674 -0.64389 H 2.42102 2.83390 -1.19977 H 1.56096 1.31708 -1.40591 C 2.97745 1.28217 0.21708 H 2.47973 0.46931 0.76542 H 3.39070 1.96276 0.97315 C 4.13072 0.69878 -0.61296 H 4.62966 1.51101 -1.16144 H 3.72210 0.01734 -1.37270 C 5.16818 -0.05085 0.23624 H 4.67150 -0.87324 0.77145 C 6.32434 -0.61650 -0.60239 H 5.55911 0.62931 1.00504 H 5.90336 -1.23547 -1.40787 C 7.34756 -1.46475 0.18059 F -3.00555 -0.96611 3.36011 F -5.34927 -1.07039 -1.48620 F -0.59803 -3.49361 -0.73609 H 6.85438 0.21225 -1.09683 H -0.02340 3.32113 -1.80582 H 6.79617 -2.27333 0.68433 C -1.56984 3.76746 -0.30480 H -2.24285 4.07393 -1.11134 H -2.19515 3.20992 0.43237 C 8.35524 -2.10813 -0.78564 H 8.93056 -1.33727 -1.31474 H 9.06671 -2.74678 -0.24957 H 7.84816 -2.72349 -1.53784 H -1.26000 4.66617 0.24306 C 1.15672 3.77998 1.04730 H 1.95999 3.48276 1.72837 H 1.51280 4.61923 0.43846 H 0.32080 4.12969 1.66008 C 8.08421 -0.64849 1.25562 H 8.62093 0.19418 0.79996 H 7.39857 -0.24418 2.00786 H 8.82081 -1.26940 1.77826 50 LsZr_S_28M_Decane_C10 Si -2.96637 -1.11924 -1.59826 O -1.84887 0.10566 -1.38532 O -4.51386 -0.46359 -1.52359 Si -4.93864 0.22652 -0.04754 O -2.81969 -2.21174 -0.32542 Si -3.17877 -1.62421 1.21111 O -4.71600 -0.94343 1.14227 O -2.07559 -0.43129 1.59849 O -3.90435 1.49874 0.25978 Zr -1.94896 1.10741 0.33582 C -0.37256 2.64415 0.68439 C 0.72119 1.55645 0.77907 H 0.35436 0.55958 0.39533 C 2.04362 1.79951 0.00857 H 2.42993 2.77249 0.34577 C 3.07041 0.71169 0.38765 H 2.69105 -0.26732 0.05697 H 3.13659 0.66173 1.48426 C 4.48331 0.92542 -0.17733 H 4.83609 1.93010 0.09831 H 4.45972 0.89394 -1.27453 C 5.48799 -0.12118 0.32849 H 5.12456 -1.12650 0.07090 C 6.90132 0.06891 -0.24235 H 5.53125 -0.08142 1.42662 H 6.85855 0.01406 -1.34019 C 7.90069 -0.97578 0.27746 F -3.16300 -2.84023 2.27781 F -6.49110 0.68047 -0.08445 F -2.76187 -1.89028 -3.00573 H 7.25179 1.08003 0.00451 H -0.24287 3.28222 -0.20186 H 7.98196 -0.88948 1.37199 H 7.49621 -1.97875 0.07798 C 9.31403 -0.88856 -0.33451 H 9.20928 -0.94703 -1.42883 C 10.16798 -2.08200 0.12391 H 11.16391 -2.05595 -0.33333 H 10.30000 -2.06816 1.21351 H 9.69690 -3.03483 -0.14429 C 10.01802 0.43511 0.00703 H 9.47098 1.30310 -0.37606 H 10.11552 0.55046 1.09458 H 11.02597 0.46174 -0.42275 C 1.80282 1.86310 -1.50743 H 1.42891 0.90059 -1.87991 H 1.07144 2.63477 -1.77192 H 2.72549 2.09760 -2.04629 H 0.94384 1.35562 1.83375 H -0.39254 3.28697 1.57005 50 LsZr_S_28M_Decane_C1 Si -1.81691 -1.93281 -0.52185 O -0.96559 -0.54449 -0.89808 O -3.31523 -1.87944 -1.28545 Si -4.33738 -0.63404 -0.79698 O -2.09708 -1.96030 1.13812 Si -3.07295 -0.73286 1.75270 O -4.50828 -0.74394 0.87463 O -2.30398 0.73213 1.51664 O -3.60610 0.81982 -1.15941 Zr -1.81145 1.18178 -0.36317 C -0.66605 3.06733 -0.68045 C 0.49672 2.55886 0.20971 H 0.23259 1.55304 0.66434 C 1.76831 2.27956 -0.62044 H 2.15043 3.24537 -0.98006 H 1.48322 1.70798 -1.51570 C 2.87708 1.51620 0.11815 H 2.46880 0.57008 0.50277 H 3.21225 2.09131 0.99136 C 4.08758 1.21833 -0.77930 H 4.49159 2.16420 -1.16873 H 3.75691 0.64024 -1.65410 C 5.20483 0.44989 -0.05697 H 4.79844 -0.49768 0.32154 C 6.41117 0.17816 -0.97112 H 5.52358 1.02635 0.82214 H 6.06347 -0.36944 -1.85916 C 7.58027 -0.61216 -0.33780 H 8.34914 -0.69983 -1.12130 F -3.38279 -1.01366 3.31549 F -5.78127 -0.80368 -1.50666 F -1.02281 -3.27154 -0.96320 H 6.79885 1.14108 -1.33483 H -0.33336 3.30291 -1.69862 H -1.14716 3.96074 -0.25942 C 0.74389 3.46807 1.42569 H 1.47420 3.03768 2.11795 H 1.11697 4.44065 1.08530 H -0.18501 3.63599 1.98144 C 7.16257 -2.04768 0.04612 H 6.47157 -2.01400 0.89957 H 6.59942 -2.48265 -0.79147 C 8.21197 0.14570 0.84332 H 9.13519 -0.33676 1.18063 H 8.46186 1.17486 0.55887 H 7.52980 0.18990 1.70096 C 8.34001 -2.97299 0.38562 H 8.88442 -2.63065 1.27237 H 7.99150 -3.99194 0.58637 H 9.05244 -3.02091 -0.44700 50 LsZr_S_28M_Decane_C8M Si 3.50820 1.66571 0.11672 O 1.96451 1.50940 -0.50406 O 4.58478 0.84050 -0.87888 Si 4.35041 -0.82442 -0.97700 O 3.55943 0.93014 1.63159 Si 3.29951 -0.73279 1.66765 O 4.38648 -1.43461 0.59239 O 1.74294 -1.04219 1.14474 O 2.83852 -1.10866 -1.62084 Zr 1.25981 -0.35109 -0.66207 C -0.84976 -0.65077 -1.31735 C -1.36675 0.22602 -0.15023 H -0.49967 0.52821 0.52054 C -1.91865 1.57568 -0.65863 H -2.84706 1.37893 -1.20945 H -1.20980 1.98051 -1.39434 C -2.14924 2.62414 0.43605 H -1.21791 2.83581 0.97450 H -2.89531 2.29492 1.16654 F 3.56273 -1.29435 3.16184 F 5.53887 -1.49168 -1.84866 F 3.95719 3.21455 0.24767 H -1.15550 -0.26716 -2.29785 H -1.18317 -1.69448 -1.23426 C -2.28653 -0.55456 0.82363 H -2.46599 0.04744 1.72389 H -1.71952 -1.43245 1.15927 C -3.63648 -1.01933 0.22923 H -3.88659 -1.99809 0.65871 H -3.52713 -1.18415 -0.85182 H -2.50277 3.56441 0.00073 C -4.82127 -0.07370 0.49058 H -4.62570 0.91540 0.05586 H -4.92150 0.08081 1.57479 C -6.14653 -0.61551 -0.06620 H -6.05130 -0.76117 -1.15245 H -6.33174 -1.60877 0.36435 C -7.33794 0.31179 0.21762 H -7.10541 1.31315 -0.17327 H -7.45818 0.42737 1.30581 C -8.68140 -0.14807 -0.38523 H -8.53233 -0.29020 -1.46670 C -9.75154 0.93891 -0.19313 H -9.44058 1.88820 -0.64470 H -10.70344 0.64258 -0.64873 H -9.93369 1.11870 0.87430 C -9.16306 -1.48194 0.20909 H -8.45607 -2.29676 0.02054 H -9.29555 -1.39437 1.29546 H -10.12765 -1.77355 -0.22197