61 1a H 2.751378013000 2.432240046000 1.091344496000 H 0.204043995800 2.041730561000 3.819808386000 C 1.820337800000 2.168306824000 1.602281233000 H 4.885856064000 0.818011387000 4.609730233000 H 0.889985113500 1.338566943000 6.117156663000 H 3.277581476000 0.701574479100 6.521463564000 N 1.109830219000 1.073524508000 0.832667708000 Pd -0.968208788100 0.592059102100 1.670513163000 C -2.802124052000 -0.026851492480 2.390256762000 C 2.179984736000 1.775359413000 3.012300476000 N 3.473839921000 1.434990670000 3.230422699000 C 3.842320129000 1.065548641000 4.478516760000 C 2.943281407000 1.008108194000 5.540714335000 C 1.611806914000 1.363761341000 5.312943159000 C 1.226422122000 1.764437973000 4.035314430000 N 0.212776531900 -0.985253224100 2.535902454000 C -0.190816750600 -1.733193439000 3.588447768000 C 0.685452172100 -2.555162394000 4.287668277000 C 2.022549128000 -2.604174175000 3.891116405000 C 2.436907596000 -1.833866903000 2.806636781000 C 1.510204379000 -1.032297286000 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2.139693324000 1.062350899000 C -3.548940178000 1.897404142000 1.082116142000 C -4.455165242000 2.904280294000 0.738019905400 C -4.000501452000 4.177055593000 0.374133287100 C -2.631599502000 4.441308493000 0.365945896800 C -1.722301826000 3.430279601000 0.709619168600 H -0.670792530100 3.683120180000 0.719202713400 H -5.520195588000 2.712957220000 0.764265833600 H -4.708986181000 4.954193185000 0.119301474800 H -2.271602727000 5.428551023000 0.105019744900 H -2.900531807000 0.390574843900 3.398942313000 H -2.817162987000 -1.121971607000 2.445609462000 C -5.298865273000 0.442306491200 2.262858518000 C -4.071854426000 -0.395030787500 0.224143218300 H -5.464087937000 -0.565713331200 2.653996496000 H -6.148670264000 0.691307042600 1.621104247000 H -5.282974730000 1.141097055000 3.102317968000 H -3.113709722000 -0.421956969000 -0.296152905400 H -4.826140753000 0.006156933982 -0.457980174600 H -4.353383801000 -1.417262188000 0.495336818800 #===END 61 1b H 2.295515824000 0.500547648100 2.201151239000 H 1.774305612000 3.580743060000 2.631700405000 C 1.700945641000 1.079615847000 1.495563125000 H -2.421241051000 1.143459248000 3.326164155000 H -0.013367454250 4.648844906000 3.997623025000 H -2.166546852000 3.415235960000 4.345798718000 N 1.148758346000 0.128132310200 0.470028999000 Pd -0.775674201100 -0.697041373400 1.330971734000 C -1.194816939000 -2.228577639000 -0.007124186363 C 0.632518979500 1.793550989000 2.285365945000 N -0.525283791200 1.121085855000 2.504930830000 C -1.511590275000 1.711941535000 3.220579023000 C -1.360770477000 2.979107903000 3.774863704000 C -0.162057240100 3.665243017000 3.575814412000 C 0.840858101800 3.068010796000 2.813616615000 N 3.942443229000 -1.343801343000 1.770844923000 C 4.487818287000 -1.941617524000 2.854106108000 C 3.797479248000 -2.878178314000 3.622422903000 C 2.493815386000 -3.215360170000 3.255452085000 C 1.926611478000 -2.613521015000 2.131200929000 C 2.676443960000 -1.680312439000 1.410631355000 H 5.499321227000 -1.649353854000 3.095769479000 H 4.268037828000 -3.329560027000 4.484037750000 H 1.927811045000 -3.936327927000 3.828512735000 H 0.918313502400 -2.848466560000 1.829181686000 C 2.142657128000 -0.986246036100 0.181884466200 C 0.872426352100 0.818239294300 -0.839907333400 C -0.277842989300 1.827048021000 -0.802872959300 C -0.610865551500 2.327494818000 -2.212704329000 O -0.926058228100 1.223706226000 -3.142929676000 C -2.737074052000 -2.434643830000 -0.091310549260 H -1.437681502000 3.040487138000 -2.178463998000 H -1.771238487000 0.787635460400 -2.891941241000 H 2.375894853000 1.802008686000 1.024697396000 H 1.626406137000 -1.695882961000 -0.460145759000 H 3.005621705000 -0.577131913500 -0.351336437900 H 0.622892906600 0.044220551390 -1.561543417000 H 1.793211446000 1.310225316000 -1.184993036000 H -0.034444006330 2.691933638000 -0.178810767100 H -1.155243522000 1.347249143000 -0.362476000700 H 0.246913677700 2.810132231000 -2.674129688000 C -2.404658791000 -1.532194746000 2.188220396000 C -3.226697749000 -2.320625175000 1.347804489000 C -4.376826119000 -2.931430148000 1.855612356000 C -4.713206717000 -2.792260355000 3.208452257000 C -3.883459672000 -2.059790514000 4.058135874000 C -2.731218117000 -1.441690308000 3.550013213000 H -2.078907940000 -0.913104202200 4.234461044000 H -5.008074269000 -3.532779023000 1.214103170000 H -5.605034775000 -3.268729990000 3.594499701000 H -4.121040110000 -1.980324447000 5.111901406000 H -0.732372121700 -3.155900220000 0.348844028500 H -0.778565609000 -1.987135089000 -0.994384458900 C -3.070920636000 -3.799339490000 -0.737299906800 C -3.378129582000 -1.304753673000 -0.938797970900 H -2.576597697000 -3.879545706000 -1.709678892000 H -4.145332110000 -3.923562955000 -0.898857112200 H -2.721199855000 -4.618680168000 -0.105626798900 H -3.119028591000 -0.335182871400 -0.510237110700 H -4.467481107000 -1.396874783000 -0.944893484900 H -3.019935637000 -1.356835009000 -1.972248312000 #===END 61 1c H 0.45918997 3.12063318 0.42086813 H 0.65277891 3.32470056 3.04351235 C 0.85489555 2.10984036 0.60318720 H -1.52893262 -1.09673954 2.80826183 H -0.57013869 2.47150318 5.07256401 H -1.72343640 0.22870232 4.93467765 N 2.33870234 2.21295080 0.72138148 Pd 0.33719957 -1.22188450 0.40212434 C -1.33134720 -1.35754536 -0.81238090 C 0.19627269 1.57960124 1.86085880 N -0.38337960 0.33841052 1.80988186 C -1.06935805 -0.11420093 2.90550050 C -1.16657914 0.62726727 4.08640362 C -0.52873688 1.87838268 4.15783590 C 0.15144343 2.35638429 3.03017025 N 2.10626717 -1.08208753 1.78578834 C 2.06929880 -1.88952909 2.89135999 C 2.76902715 -1.58667874 4.06353005 C 3.53211095 -0.40609222 4.11427230 C 3.59314090 0.40899840 2.97641131 C 2.88566004 0.04344957 1.81925076 H 1.45010918 -2.78235597 2.80977649 H 2.70956272 -2.25675100 4.92187086 H 4.07703020 -0.13491116 5.01980979 H 4.17703666 1.33003489 2.97166840 C 2.98969236 0.88024457 0.55959278 C 2.90524300 3.25983209 -0.18661702 C 2.69886985 4.67008166 0.39899254 C 3.32185722 5.74852205 -0.48574148 O 3.05128908 7.06063719 0.19422200 C -1.48687956 -2.79220639 -1.40001861 H 4.41045607 5.60439347 -0.57843776 H 3.45860865 7.78830948 -0.35614330 H 0.55479029 1.46020400 -0.24667341 H 2.56131017 0.29816317 -0.28392971 H 4.05846247 1.05404023 0.35593143 H 2.47417562 3.19590021 -1.20949729 H 3.98598167 3.06557768 -0.26682765 H 3.16297920 4.70427846 1.39794667 H 1.62554400 4.89816090 0.50949353 H 2.86263395 5.75601746 -1.48729791 C 0.93220509 -2.71394510 -0.80269276 C -0.06995138 -3.31367567 -1.62528198 C 0.26838529 -4.34837016 -2.51951320 C 1.59986605 -4.80847260 -2.60935621 C 2.59518257 -4.23180765 -1.79756975 C 2.26150533 -3.18913993 -0.90418525 H 3.04226543 -2.74750607 -0.27822129 H -0.49761937 -4.80471275 -3.15299078 H 1.85529360 -5.61068427 -3.30686687 H 3.62703463 -4.58941174 -1.86113736 H -1.15644304 -0.62914125 -1.62854942 H -2.22804707 -1.05451947 -0.24024923 C -2.33697764 -2.75804759 -2.69773824 C -2.18107899 -3.70791330 -0.35096010 H -3.30603841 -2.26929945 -2.49171858 H -2.54441073 -3.77280671 -3.08113357 H -1.81683324 -2.18457984 -3.48451326 H -1.60748261 -3.68554648 0.59074026 H -2.23458406 -4.75002179 -0.71346133 H -3.20715913 -3.34967404 -0.15115178 #===END 63 3 H 1.30136045 2.70087591 1.47968712 H 0.48429896 3.10525061 3.80761542 C 0.64721002 1.83061510 1.32321486 H -1.26948515 -1.52581336 3.66257792 H -0.54472645 2.14020133 5.88263533 H -1.47751453 -0.19917411 5.82042162 N 1.38336722 0.76268518 0.51651410 Pd 0.36946140 -1.15561508 0.94874291 C -1.28570503 -0.88816512 -0.29893507 C 0.13167483 1.31065624 2.64673096 N -0.35825099 0.03647761 2.63819191 C -0.92117563 -0.49684058 3.75345141 C -1.01833431 0.24460629 4.93737584 C -0.50116152 1.54979925 4.96696920 C 0.07934036 2.09288612 3.80726139 N 2.12202268 -1.29749586 2.34521941 C 2.19172693 -2.13001770 3.41606680 C 3.08754589 -1.88640972 4.46632219 C 3.90328462 -0.74421934 4.41418671 C 3.81984205 0.11634301 3.30522488 C 2.92093339 -0.19335306 2.27802177 H 1.50473541 -2.97727207 3.40002766 H 3.13602563 -2.57312368 5.31132948 H 4.59630843 -0.52197947 5.22637705 H 4.44383312 1.00786905 3.24009420 C 2.82158101 0.60264269 1.00074167 C 1.38899515 1.12011326 -0.96611361 C 2.14305866 2.41975187 -1.30842141 C 2.06244656 2.69407323 -2.81325887 O 2.82742674 3.96314019 -3.03987859 C -1.19263933 -1.74193843 -1.59871872 H 2.52747699 1.87912038 -3.38991212 H 2.80230566 4.17038110 -4.01770682 H -0.21866052 2.15135069 0.72287155 H 3.36409039 0.05690458 0.21178633 H 3.28715631 1.59096059 1.12320724 H 0.33878968 1.21025612 -1.27083490 H 1.83094881 0.25882180 -1.48908517 H 3.20731065 2.34640550 -1.03604239 H 1.70222876 3.28096503 -0.78204694 H 1.01878596 2.83489916 -3.13510805 C 1.10159806 -2.15684343 -0.63547811 C 0.24036885 -2.25537526 -1.74962329 C 0.72786468 -2.88000591 -2.91793080 C 2.03370962 -3.40220074 -2.95683743 C 2.86803271 -3.31689196 -1.82708274 C 2.39888281 -2.68969905 -0.65389531 H 3.03912283 -2.63376271 0.22871886 H 0.09064016 -2.96574367 -3.80101276 H 2.39676234 -3.88475165 -3.86680724 H 3.87667634 -3.73619288 -1.85241527 H -1.29575344 0.19378784 -0.49785288 H -2.13510749 -1.17113295 0.33939216 C -1.62270519 -0.86616188 -2.81013908 C -2.15461157 -2.96166825 -1.48314607 H -2.61812432 -0.43037817 -2.62066774 H -1.68531379 -1.46899962 -3.73112679 H -0.90502630 -0.04772923 -2.97983648 H -1.90763210 -3.56299893 -0.59435304 H -2.07596924 -3.60390258 -2.37611081 H -3.19701448 -2.61090521 -1.39208931 O -0.48087292 -2.86851860 1.66811933 H -0.29136921 -3.59701653 1.00848902 #===END 65 3b H 1.31481492 2.69612453 1.62540230 H 0.43746561 3.04090872 3.94077899 C 0.66181400 1.83341911 1.42902131 H -1.30938970 -1.58408810 3.63234517 H -0.64528126 2.02351745 5.96315100 H -1.57394427 -0.31433102 5.81604512 N 1.41468384 0.78702316 0.61064113 Pd 0.38165973 -1.13422207 0.96142047 C -1.24695695 -0.81317528 -0.30874686 C 0.11449966 1.27799897 2.72523376 N -0.37375162 0.00458963 2.67057287 C -0.96504071 -0.55706747 3.75665166 C -1.09335130 0.15294579 4.95668077 C -0.57852440 1.45727829 5.03346103 C 0.03235688 2.02941738 3.90416808 N 2.10466643 -1.33837345 2.38030664 C 2.15127018 -2.21652622 3.41568489 C 3.03393208 -2.02559953 4.48794579 C 3.85820027 -0.88748069 4.49648545 C 3.79764834 0.02078715 3.42387553 C 2.91177322 -0.23843766 2.37100737 H 1.45307231 -3.05272843 3.35418048 H 3.06532828 -2.74796724 5.30385463 H 4.54037705 -0.70533274 5.32784824 H 4.42864846 0.90987259 3.40524408 C 2.83972536 0.60958556 1.12540562 C 1.46200561 1.19208205 -0.86143246 C 2.22511694 2.49479841 -1.15876486 C 2.19979493 2.81045997 -2.67526541 O 2.95365665 4.01839148 -2.94040879 C -1.13932009 -1.63066443 -1.63050784 H 2.61912089 1.93024554 -3.21564839 H 2.86925646 4.29748237 -4.21362744 H -0.18791547 2.17496518 0.81683080 H 3.40337030 0.09899813 0.32817600 H 3.29890397 1.59293090 1.30039453 H 0.41942899 1.28945718 -1.19025452 H 1.91334140 0.34273371 -1.39612201 H 3.28295816 2.41631773 -0.86125034 H 1.77491797 3.35151503 -0.63109537 H 1.13600815 2.90628039 -2.99262597 C 1.13435808 -2.09096429 -0.64102520 C 0.29114923 -2.15303588 -1.77163662 C 0.79200147 -2.74928246 -2.94906234 C 2.09410960 -3.28122097 -2.98181918 C 2.91073883 -3.23332197 -1.83701274 C 2.42782977 -2.63392284 -0.65469602 H 3.05533644 -2.60571107 0.23843041 H 0.16817757 -2.80422755 -3.84424168 H 2.46838470 -3.74075882 -3.89936648 H 3.91682344 -3.65934159 -1.85836934 H -1.24224033 0.27384931 -0.47778198 H -2.11206753 -1.10452934 0.30445077 C -1.54024155 -0.71848569 -2.82470129 C -2.11312774 -2.84485192 -1.56753159 H -2.53677457 -0.28209262 -2.64240615 H -1.58813636 -1.29630414 -3.76248670 H -0.81466205 0.09982873 -2.95698088 H -1.88717635 -3.47193869 -0.69097373 H -2.02224109 -3.46248016 -2.47667576 H -3.15455818 -2.48838667 -1.48637939 O -0.49235385 -2.87235696 1.60600827 O 2.81694101 4.58944442 -5.34555382 H -0.28664839 -3.57608235 0.92471250 H 2.33175756 3.87777842 -5.84270655 #===END 65 3a H 1.32209420 2.75456256 1.46578224 H 0.54303865 3.16670463 3.79095386 C 0.67157269 1.87960671 1.30870548 H -1.30671892 -1.42569773 3.65062781 H -0.52026934 2.24313524 5.86806265 H -1.51542078 -0.07098099 5.81643424 N 1.40249308 0.79945293 0.52860535 Pd 0.29931117 -1.15602467 0.97345348 C -1.34194889 -0.88758692 -0.27357260 C 0.13816053 1.37857148 2.63520359 N -0.38425247 0.11821918 2.63377851 C -0.95910427 -0.39504156 3.75127140 C -1.04327207 0.35515229 4.93107670 C -0.49240313 1.64756408 4.95469612 C 0.10766327 2.16674508 3.79395956 N 2.06342060 -1.28250171 2.36398440 C 2.09038476 -2.11604824 3.43518174 C 2.96765717 -1.89358874 4.50605682 C 3.80629523 -0.76564046 4.47417437 C 3.76296807 0.09871105 3.36522988 C 2.88210486 -0.19321125 2.31545713 H 1.36763708 -2.93461547 3.39461594 H 2.98408010 -2.58081858 5.35241535 H 4.48484441 -0.55717651 5.30266789 H 4.40232856 0.98103020 3.31867768 C 2.82104612 0.61401814 1.03870032 C 1.42631563 1.11794552 -0.95559179 C 2.20422299 2.39432964 -1.33735351 C 2.15963326 2.60868664 -2.85180235 O 2.95565087 3.85167889 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1.084313064712774 1.344102752455012 1.761303747281754 C 0.4435510440087683 2.059851809647791 2.744226944103901 C 0.729422691942698 3.408392187142366 3.01638464017717 C 1.709723525897108 4.057435381875379 2.242881068809418 C 2.372725707608083 3.331048325275921 1.228332665752174 N 1.558750920674458 -1.84834513224359 0.5180381965622872 C 1.622203252707352 -2.755793645353609 1.545454559952604 C 2.693041163282873 -3.654826837953343 1.689015735842511 C 3.743475602452696 -3.623424679654001 0.7518998176181845 C 3.688348506443886 -2.685396658438636 -0.2983076924081601 C 2.586279758968857 -1.815719559178647 -0.3990974819478783 H 0.786380549640695 -2.733949898713717 2.238474718133047 H 2.705577621925214 -4.36284438035297 2.515323898426547 H 4.585518364991279 -4.310728684895437 0.8394370384658291 H 4.489736237833039 -2.627310189310874 -1.032113275965455 C 2.450199814566551 -0.7991106468287769 -1.523439422519057 C 1.452557516246449 1.410413797308124 -2.110235580727466 H -3.672348414336132 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-3.2199 1.7902 O -0.6519 -3.5867 3.2324 H -1.7177 -1.6714 -3.6199 C 1.1883 -2.2212 -0.536 C 0.3588 -2.2553 -1.6883 C 0.8535 -2.824 -2.8821 C 2.1546 -3.3597 -2.9363 C 2.9764 -3.3227 -1.7958 C 2.4962 -2.7428 -0.6011 H 3.1479 -2.7301 0.275 H 0.2159 -2.8772 -3.7681 H 2.52 -3.8118 -3.8615 H 3.9785 -3.7594 -1.8238 H -1.0127 0.1791 -0.5134 H -2.0726 -1.0186 0.3282999999999999 C -1.6222 -1.011 -2.7409 C -1.9573 -3.0503 -1.2562 H 1.8978 2.4466 -0.6311000000000001 #===END 56 O-t H 2.0651 1.3395 2.8051 H -0.3799 3.477 3.1761 C 1.3659 1.6838 2.0242 H -2.0361 -1.1762 3.0487 H -2.5942 2.9524 4.2388 H -3.4254 0.5666 4.2077 N 1.6694 0.9217 0.7779 Pd 0.4555 -1.2012 1.0442 C -1.1353 -0.8788 -0.2667 C -0.0386 1.4365 2.5517 N -0.5187 0.1547 2.5021 C -1.7122 -0.1369 3.0954 C -2.4786 0.8401999999999999 3.741 C -2.0109 2.1641 3.7627 C -0.7765 2.4609 3.1629 N 2.3734 -1.3688 2.2324 C 2.6031 -2.2674 3.2314 C 3.8549 -2.3794 3.8516 C 4.8973 -1.5344 3.4384 C 4.652 -0.5923 2.4274 C 3.3818 -0.5313 1.8371 H 1.7528 -2.8873 3.522 H 4.0026 -3.1134 4.6435 H 5.8825 -1.5987 3.9025 H 5.4373 0.08840000000000001 2.0951 C 3.0787 0.4443 0.7149 C 1.249 1.6231 -0.463 H -0.9546 -0.1785 -3.0037 H -1.6221 -3.5512 -0.3429 H -1.885 -3.7627 -2.109 C -1.0831 -1.7949 -1.5239 H -2.6251 -0.6086 -2.5202 H -3.0186 -2.7564 -1.1429 H 1.5325 2.7675 1.882 H 3.1982 -0.07220000000000001 -0.2538 H 3.8021 1.2831 0.7447 H 0.2118 1.9637 -0.3422 H 1.2978 0.9132 -1.3018 O -0.6076 -3.1085 1.8428 O -0.4494 -3.262 3.2529 H -1.7226 -1.6686 -3.6389 C 1.1972 -2.196 -0.5623 C 0.3584 -2.265 -1.7092 C 0.8515 -2.8397 -2.8994 C 2.1576 -3.3698 -2.9562 C 2.9746 -3.3378 -1.8105 C 2.494 -2.7486 -0.6224 H 3.1435 -2.7297 0.2567 H 0.2205 -2.8844 -3.7922 H 2.5276 -3.8171 -3.8808 H 3.9818 -3.7654 -1.8382 H -1.0296 0.1845 -0.5406 H -2.0752 -1.0196 0.2987 C -1.6259 -1.0174 -2.7523 C -1.9614 -3.0535 -1.2661 H 1.8911 2.4993 -0.6826 #===END 56 P H 2.056 1.3069 2.7888 H -0.3834 3.4808 3.1833 C 1.3509 1.6421 2.0097 H -2.0034 -1.1949 3.0445 H -2.5979 2.9459 4.241700000000001 H -3.4277 0.5649999999999999 4.2095 N 1.6154 0.824 0.7643 Pd 0.462 -1.1855 1.0557 C -1.1325 -0.8572 -0.2607 C -0.0455 1.4364 2.552 N -0.5276 0.1594 2.505100000000001 C -1.7156 -0.1449 3.0946 C -2.4813 0.8352000000000001 3.7407 C -2.0123 2.1593 3.764 C -0.7772000000000001 2.4636 3.1662 N 2.3859 -1.3667 2.2438 C 2.6049 -2.2682 3.2393 C 3.8601 -2.3822 3.8534 C 4.901400000000001 -1.535 3.4399 C 4.6618 -0.5928 2.4249 C 3.3918 -0.5369 1.836 H 1.7243 -2.8721 3.4949 H 4.0155 -3.117799999999999 4.6429 H 5.8853 -1.5976 3.9071 H 5.4493 0.0862 2.0951 C 3.061500000000001 0.4156 0.7056 C 1.2256 1.5815 -0.4681 H -0.9523 -0.1742 -3.0022 H -1.6166 -3.5478 -0.3335 H -1.8755 -3.7496 -2.1005 C -1.0788 -1.7836 -1.5077 H -2.622 -0.6041 -2.5131 H -3.0135 -2.7536 -1.1349 H 1.5461 2.7101 1.8132 H 3.218 -0.0882 -0.2628 H 3.7211 1.3015 0.7459 H 0.1988 1.9507 -0.3505 H 1.2802 0.9088000000000001 -1.3341 O -0.5512 -2.9158 1.6639 O -0.325 -3.0397 3.1402 H -1.7179 -1.6725 -3.619 C 1.2115 -2.175 -0.5538 C 0.3640999999999999 -2.2468 -1.6893 C 0.8512999999999999 -2.83 -2.8783 C 2.1543 -3.361 -2.9355 C 2.9749 -3.3291 -1.7937 C 2.5019 -2.7348 -0.6037 H 3.1495 -2.7261 0.2752 H 0.2148 -2.8798 -3.7655 H 2.5204 -3.8096 -3.8622 H 3.9781 -3.7628 -1.8231 H -1.0292 0.2038 -0.5354 H -2.0451 -1.0141 0.3363 C -1.6216 -1.0111 -2.7409 C -1.9551 -3.0462 -1.2536 H 1.8999 2.4437 -0.6267 #===END 59 Q H 3.0011 1.2182 4.6049 H 4.0002 -0.3122 6.768 C 2.1372 1.0055 5.2538 H 0.1524 -3.0802 5.3411 H 3.9078 -2.7085 7.5498 H 1.9043 -4.1356 6.906899999999999 N 0.8794999999999999 1.4724 4.5376 Pd -0.3469 -0.3464 4.0417 C -1.6394 -0.2442 5.646699999999999 C 2.1434 -0.4576 5.6864 N 1.1044 -1.2514 5.3276 C 1.0158 -2.5431 5.746 C 2.0085 -3.1048 6.5576 C 3.1136 -2.307 6.9178 C 3.1814 -0.9732 6.4806 N 1.2059 -0.2645 2.4558 C 1.6524 -1.3188 1.7247 C 2.5631 -1.1341 0.6706000000000001 C 2.996799999999999 0.1757 0.3735 C 2.5613 1.2484 1.1723 C 1.6746 0.992 2.2256 H 1.2094 -2.2739 2.0403 H 2.9313 -1.9949 0.1043 H 3.6849 0.3665 -0.4545 H 2.9055 2.2709 1.0145 C 1.2146 2.0667 3.1911 C 0.1162 2.4853 5.3497 H -2.6995 2.3202 6.2775 H -3.7326 -1.498 4.487 H -5.0474 -0.351 4.9463 C -2.999 0.3901 5.2519 H -3.3842 1.0333 7.3152 H -4.1172 -1.2253 6.2215 H 2.249 1.6107 6.1642 H 0.3105 2.5888 2.838 H 2.0188 2.8121 3.3011 H -0.0336 2.1 6.3634 H -0.8631 2.6327 4.8781 O -1.4638 -2.0631 3.558 O -0.5018 -3.1765 3.1759 H -4.4157 1.8539 6.0991 C -1.7758 0.6778999999999999 3.0506 C -2.9163 0.9686 3.835 C -3.9729 1.6961 3.2515 C -3.891 2.1257 1.9133 C -2.7427 1.8435 1.1444 C -1.6821 1.114 1.7177 H -0.7938 0.8981 1.119 H -4.8784 1.8924 3.832 H -4.7401 2.649 1.4623 H -2.688 2.1579 0.09720000000000001 H -1.0876 0.3351000000000001 6.4013 H -1.7434 -1.2949 5.9603 C -3.4002 1.4684 6.298 C -4.0557 -0.7468 5.2269 H 0.652 3.4513 5.4023 H -0.7738 -3.4164 1.7084 O -1.0309 -3.6501 0.6850000000000001 H -0.9984 -2.8135 0.1751 #===END 58 3'oh H 0.5225310413642256 -3.114057924788887 2.043457304220331 H 3.727720956999588 -3.008781612058752 2.905867021482348 C 0.9234104669828199 -2.649298703219284 2.960861441983927 H 2.085556755311829 1.492613887080577 1.611660083789835 H 5.418573864125326 -1.245105474771972 2.287413737205993 H 4.62229656576353 1.050082239827024 1.626351606564773 N -0.235597847656864 -1.909938366847509 3.633825545343323 Pd -0.5549729475046449 -0.02905108281628496 2.332551463854236 C -2.627220830333596 0.1971853364637871 2.500131498341958 C 2.039333120894977 -1.677474199470399 2.601879682407618 N 1.629301969707756 -0.4208759908619975 2.236324590427208 C 2.532915420253773 0.5323699641906551 1.884563684076127 C 3.912347225261096 0.2689767640713229 1.894295234371949 C 4.353198773886662 -1.019299259860319 2.264652962566126 C 3.407190374396109 -2.005475294708947 2.614093895256429 N -0.3639241532708678 0.8688024782800685 4.32888828498945 C -0.5872669744980147 2.192503342025903 4.563004919248484 C -0.7031018423658149 2.6885802978627 5.873345895049851 C -0.6329305382375785 1.784817430387446 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2.226309005236061 C 3.997558970372773 0.8849992837720063 2.274266959413773 C 4.517036805796586 -0.4081301530935914 2.479879295356061 C 3.623312128846222 -1.484839698245652 2.639095626173324 N -0.4930307321065886 0.7685190287179846 4.442839636429271 C -0.9363764859436781 2.011392791569022 4.837971397106672 C -1.23197073605819 2.308043755425988 6.172861897561679 C -1.084704139382646 1.298618538845828 7.140988385570906 C -0.6096508672090507 0.03615738698532874 6.740047416341625 C -0.2897176519572432 -0.2082822899493552 5.387802390538816 H -1.049284048299317 2.747673292740986 4.047392049970086 H -1.581848599180308 3.309180147402123 6.433581655403962 H -1.333467305012439 1.484387658422474 8.186537928259488 H -0.48422695476984 -0.7602442338009914 7.472641016094252 C 0.4068441446684148 -1.52782688331541 4.992912277374288 C -1.05378154423015 -2.980565114775972 3.587037692546725 H -3.726779289673498 2.23338224845583 0.7244939387414286 H -3.963997478600706 1.155453388201849 -0.6892573522747876 H 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C -0.8203256577321798 -2.068448132635712 -0.8593239085444082 H 0.2358077507126989 -2.017847645828656 -1.133440485954966 H -4.57494488004644 -2.202576501196383 0.1481622245876736 H -3.644417849183753 -3.967585331031793 -1.303985522668465 H -1.225864556409705 -3.859018189400063 -2.010304098963178 H -2.792588487371313 1.450275031876932 2.800074211504795 H -2.764849701315919 -0.2974799369964042 3.234736618608145 C -3.326703562062533 1.34959895253836 0.1937240348491673 C -4.798888899830954 -0.1644711125929401 1.6063926948834 H -1.903071301295456 -2.553190506843371 4.14324271936898 O 1.391653090251218 1.203816271579893 -1.131840551581294 H 0.9394756501925944 1.128368108493484 -2.018082423939057 #===END 58 TS-3'OH-R H 0.6961394740162357 -2.891379486578126 1.902464619013551 H 3.903094795584613 -2.739036872641199 2.859648815946946 C 1.109151052960469 -2.538210868283792 2.864005706854777 H 2.104434456204566 1.76616625638526 1.842114142972414 H 5.521829324829284 -0.8564156248781043 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6.06667622 C -4.15901188 3.54286667 6.25416227 C -4.39398561 4.37508571 5.15383004 N -2.64260071 2.32171897 -0.13718606 C -2.14563861 1.28533085 -0.85917938 C -1.91489599 1.46155053 -2.22673529 C -2.20716757 2.69806000 -2.81843869 C -2.73029354 3.74179335 -2.04474588 C -2.94933785 3.52503869 -0.68086242 H -1.93432066 0.33805804 -0.38639549 H -1.51620659 0.65073660 -2.82241105 H -2.03234620 2.84527840 -3.87628444 H -2.96326874 4.69615822 -2.49942745 C -3.53029457 4.58242046 0.25072716 C -5.58063995 3.46006285 0.91974366 C -6.27069431 2.42144648 1.83559301 C -6.11246992 0.97493430 1.34682926 O -4.78379706 0.54693972 1.44770770 C 0.25327538 -1.08844026 2.83443685 H -6.77607155 0.30807997 1.94390276 H -4.63398830 0.31189470 2.40047602 H -5.30223191 5.25734971 2.70766329 H -4.20889785 5.27176302 -0.30086908 H -2.66979274 5.17989799 0.62095221 H -5.51523017 3.03267594 -0.10586575 H -6.25333765 4.34192871 0.81802318 H -5.95864921 2.49779787 2.89082583 H -7.36052708 2.64234653 1.83175493 H 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