$comment Reactant Coordinates R475Q model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C -0.0430479646 -0.2398539633 -0.1068610922 H -0.5639818907 0.2302912623 0.7406287789 O 0.2040183991 0.8392567635 -1.1212584972 C -0.3462527692 -2.4590604305 -1.2300221920 H -0.5663090944 -2.2975525856 -2.3014037609 O -0.8666166067 -1.2947918177 -0.5182549953 C 1.3746118546 -0.6735370159 0.3179944456 H 1.2184485197 -1.2863039970 1.2266306877 O 2.1613864899 0.4391461909 0.6998201609 H 2.3241493702 0.9730717540 -0.1301482320 C 2.0316019058 -1.5044114590 -0.8036051989 H 2.1146039963 -0.8708981872 -1.7045732737 O 3.3899083138 -1.8642593622 -0.4771473706 H 3.3444993496 -2.3345818520 0.3860565126 C 1.1775984764 -2.7434582710 -1.1014132500 H 1.3089506626 -3.4563519955 -0.2695241272 O 1.6197706461 -3.4404222965 -2.2918908596 H 1.6144484282 -2.7515256405 -3.0064265728 C -1.1617702246 -3.6589992046 -0.7069379687 H -0.8809034228 -4.5331988335 -1.3248367310 H -2.2412025928 -3.4694869518 -0.8868477941 O -0.8889836073 -3.9952931404 0.6445541382 H -1.2661553621 -3.2953512669 1.2883508205 O -0.5904740691 -0.0962335244 -3.1298887730 C -0.6157991290 1.0625411272 -2.2454376221 C -0.0619121678 0.2611837685 -4.4123649597 H -0.8830789328 0.6028927565 -5.0869297981 C 0.5474209189 -0.9606657624 -5.0878229141 H 0.8121656179 -0.6916583776 -6.1283040047 H -0.2099807858 -1.7625862360 -5.1263165474 O 1.6856987476 -1.5272970200 -4.4096479416 H 2.4949672222 -1.0058637857 -4.6437463760 C -2.0964796543 1.3418059349 -1.9132536650 H -2.5153443813 0.4652878344 -1.3816931248 H -2.6354601383 1.4317870140 -2.8753445148 O -2.2847447395 2.5638313293 -1.2104835510 H -2.0513231754 2.3887605667 -0.2606112361 C 0.0573233627 2.2259256840 -3.0802032948 H -0.7613865137 2.7728559971 -3.5912590027 O 0.7961712480 3.1885690689 -2.3654751778 H 1.6235307455 2.7315738201 -1.9796463251 C 0.8569480181 1.4543263912 -4.1564188004 H 1.8243384361 1.1432397366 -3.7132976055 O 1.0643349886 2.1505730152 -5.4009499550 H 1.4875801802 3.0266344547 -5.2138085365 C -2.0603570938 -1.3230493069 4.6965765953 H -1.2627035379 -1.6055374146 5.4088582993 H -2.9456272125 -1.9366497993 4.9211101532 C -1.5139728785 -1.5987181664 3.2583212852 O -0.5539689660 -0.8903133273 2.8500823975 O -2.0618233681 -2.5879764557 2.6433517933 H -2.2968588620 -0.2545104169 4.8865393817 C -1.2327191830 4.2452311516 3.7412481308 H -0.6034898162 3.7352576256 4.4879622459 H -2.1190378666 3.6070561409 3.6081345081 H -1.5333779111 5.2232586503 4.1662295222 C -0.4455485046 4.4159431458 2.4270565510 H -0.8601768613 5.2442364693 1.8181099892 H 0.6084373593 4.6806201935 2.6104211807 C -0.4958028793 3.2171187401 1.4990934134 O -1.4441059828 2.4150874615 1.4503228664 O 0.5371962190 3.1698365211 0.6576793790 H 0.4235050678 2.3979871273 0.0277434345 C 5.1330008507 0.9661030173 -1.9145816565 H 4.7280621529 0.5526630282 -2.8521478176 H 5.1958756447 0.1296376586 -1.1987121105 C 4.1257967949 2.0076537132 -1.3072187901 O 4.5250477791 2.9218401909 -0.5481008887 O 2.9021143913 1.7409605980 -1.6346081495 H 6.1608114004 1.3488669597 -2.1020910486 $end $comment TS Coordinates R475Q model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C -0.0604176819 -0.4859206975 0.5889088511 H -0.5618838668 0.3896837234 1.0281645060 O 0.2046517581 1.2301579714 -1.0552655458 C -0.3553815186 -2.3953647614 -0.9500081539 H -0.6226699352 -2.0244491100 -1.9548342228 O -0.8498339057 -1.2976152897 -0.0675685182 C 1.4590030909 -0.6523816586 0.6319370270 H 1.6293172836 -1.3020216227 1.5143960714 O 2.1279447079 0.5494041443 0.8950352073 H 2.1512181759 1.0937060118 0.0522453897 C 1.9979497194 -1.3957558870 -0.6203580499 H 1.9539690018 -0.6997056603 -1.4751265049 O 3.3881464005 -1.7251949310 -0.4521794021 H 3.4392058849 -2.2827322483 0.3578162193 C 1.1684967279 -2.6564240456 -0.9004603624 H 1.3485161066 -3.3888757229 -0.0945594087 O 1.5480754375 -3.3136780262 -2.1267888546 H 1.5992103815 -2.5985150337 -2.8186523914 C -1.1625933647 -3.6456308365 -0.5677083731 H -0.8452131152 -4.4459371567 -1.2616847754 H -2.2429461479 -3.4699494839 -0.7484427691 O -0.8979035020 -4.0847840309 0.7552006841 H -1.2893919945 -3.4090740681 1.4107103348 O -0.4318288863 0.1232458502 -2.9809591770 C -0.4978277087 1.3974015713 -2.2315876484 C 0.0213272944 0.3704729080 -4.3132696152 H -0.8252400756 0.6813701391 -4.9736886024 C 0.5656821728 -0.9116367698 -4.9284887314 H 0.7955965996 -0.7241846323 -5.9955272675 H -0.2120243609 -1.6937406063 -4.8815736771 O 1.7152521610 -1.4736081362 -4.2601656914 H 2.5195355415 -0.9498931766 -4.5054106712 C -2.0082590580 1.6436419487 -1.9917209148 H -2.4171023369 0.7051509023 -1.5581701994 H -2.5064554214 1.7962497473 -2.9696583748 O -2.2898585796 2.7746942043 -1.1844193935 H -2.0628476143 2.5127315521 -0.2437938601 C 0.2180943638 2.4501197338 -3.1791410446 H -0.5559930801 3.0183007717 -3.7369618416 O 1.0264339447 3.3992698193 -2.5277395248 H 1.7101019621 2.8955235481 -1.9714304209 C 0.9763815403 1.5553861856 -4.1827917099 H 1.9297585487 1.2508400679 -3.7058603764 O 1.2136175632 2.1491231918 -5.4779129028 H 1.5545600653 3.0702421665 -5.3272671700 C -1.8361859322 -1.2732241154 4.6723728180 H -0.9690855742 -1.4546175003 5.3353075981 H -2.6626379490 -1.9290903807 4.9852848053 C -1.3955222368 -1.6084523201 3.2201259136 O -0.3580527604 -1.0123697519 2.7732203007 O -2.0566213131 -2.5140984058 2.6115233898 H -2.1503929854 -0.2195884062 4.8350587189 C -1.2500916719 4.2050499916 3.6771190166 H -0.5918079615 3.6975698471 4.4017629623 H -2.1404743195 3.5653698444 3.5798079967 H -1.5398235589 5.1809163630 4.1132561534 C -0.5207113624 4.3740863800 2.3305785656 H -0.9780623913 5.1909980774 1.7389644384 H 0.5290277600 4.6782627106 2.4787216187 C -0.5310016274 3.1711657047 1.3757841587 O -1.4469850063 2.2852056026 1.4493567944 O 0.3578233719 3.1959171295 0.4524354041 H 0.2100471109 2.1563570499 -0.4100339711 C 5.1474452019 0.9779956937 -1.8223419189 H 4.7228794098 0.5529378057 -2.7460527420 H 5.2346625328 0.1504409611 -1.0992310047 C 4.1472134590 2.0219147205 -1.1940200329 O 4.5793461800 2.9387331009 -0.4526506364 O 2.9197695255 1.7616223097 -1.4894649982 H 6.1724830807 1.3634850822 -2.0342885106 $end $comment CGE Coordinates R475Q model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C -0.3552672267 -0.5319488049 1.1639459133 H -0.6283170581 0.4337061346 0.7096900940 O 0.1884062439 1.2616229057 -1.2703366280 C -0.4883227348 -2.2398958206 -0.6562265158 H -0.7529862523 -1.6479444504 -1.5540421009 O -1.0499765873 -1.5986319780 0.5252302885 C 1.1841194630 -0.7046472430 1.2176386118 H 1.3884856701 -1.5081626177 1.9508153200 O 1.8206449747 0.4538268745 1.7340387106 H 1.4636656046 1.2832050323 1.2884173393 C 1.7864030600 -1.1624392271 -0.1406927556 H 1.7007827759 -0.3426138461 -0.8752934933 O 3.2026116848 -1.4103602171 0.0060421508 H 3.2773640156 -2.1586692333 0.6428015232 C 1.0512744188 -2.4275767803 -0.6204001307 H 1.2618960142 -3.2382910252 0.1018992662 O 1.4935171604 -2.9325649738 -1.8907289505 H 1.4768199921 -2.1787345409 -2.5391621590 C -1.1985307932 -3.6007692814 -0.6419065595 H -0.8415645957 -4.2180786133 -1.4818905592 H -2.2929074764 -3.4470536709 -0.7586137652 O -0.9018427134 -4.3007535934 0.5749408603 H -0.9322800636 -3.6188602448 1.2970620394 O -0.6549631357 0.3708673120 -3.1878068447 C -0.5842081308 1.5851453543 -2.3846824169 C -0.0360040851 0.5660946965 -4.4623560905 H -0.8061406612 0.8430803418 -5.2214274406 C 0.5701696873 -0.7422224283 -4.9559535980 H 0.8898365498 -0.6055243611 -6.0084981918 H -0.2064672559 -1.5262929201 -4.9348177910 O 1.6605815887 -1.2615072727 -4.1666278839 H 2.4697718620 -0.7277010083 -4.3576321602 C -2.0483791828 1.9047340155 -2.0103368759 H -2.4808878899 0.9720433354 -1.5863890648 H -2.5964746475 2.1268470287 -2.9469795227 O -2.2056143284 3.0087370872 -1.1405333281 H -1.9571136236 2.7016584873 -0.2131902575 C 0.1388387531 2.6456129551 -3.2959053516 H -0.6302281022 3.2177071571 -3.8582386971 O 0.9327380657 3.5833559036 -2.6085224152 H 1.7398496866 3.0819327831 -2.2210340500 C 0.9117615223 1.7530317307 -4.2932910919 H 1.8638821840 1.4556641579 -3.8112881184 O 1.1627192497 2.3582594395 -5.5842509270 H 1.4965174198 3.2789776325 -5.4147305489 C -1.5243306160 -1.0320138931 4.7516369820 H -0.6032231450 -1.0622217655 5.3598647118 H -2.2158811092 -1.7868520021 5.1504025459 C -1.1166496277 -1.4325335026 3.3342647552 O -0.8957899213 -0.3917827606 2.5117046833 O -0.9868597388 -2.6309196949 3.0469136238 H -1.9747746467 -0.0266510088 4.8762175977 C -1.1144907475 4.2470164299 3.7102129459 H -0.4893793464 3.7521786690 4.4727835655 H -1.9993748665 3.6084055901 3.5750305653 H -1.4260115951 5.2290169239 4.1201797515 C -0.3286587596 4.3805050850 2.3896021843 H -0.7809901237 5.1699252129 1.7575205564 H 0.7156790495 4.6865625381 2.5639877319 C -0.3518875837 3.1270513535 1.4937541485 O -1.4607361555 2.5022122860 1.3871741295 O 0.7054137588 2.8422527313 0.8261861801 H 0.3062009811 2.0332427025 -0.6170570254 C 5.1633849144 1.0051722527 -1.8028261662 H 4.8314633369 0.4921690226 -2.7195889950 H 5.2112407684 0.2593014538 -0.9919580817 C 4.1067790985 2.1055829525 -1.3856354952 O 4.4298005104 2.8961024284 -0.4584856331 O 3.0314521790 2.0684354305 -2.0747883320 H 6.1957684517 1.3959940046 -1.9682308882 $end $comment Reactant Coordinates R475A model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C 0.1755699798 -0.1047929821 -0.0704016861 H -0.5088935820 0.3313522713 0.6732880715 O 0.5037911180 0.9468183923 -1.0780307538 C 0.2493979107 -2.2553581168 -1.2888478125 H 0.4165711484 -1.9272499559 -2.3301830583 O -0.4834454892 -1.2137156275 -0.5792581862 C 1.5171899519 -0.4471519328 0.6140012059 H 1.2063716245 -0.9351320314 1.5558409242 O 2.2361767032 0.7312410705 0.9772923961 H 2.6110270828 1.0852618534 0.1125941206 C 2.3994323699 -1.4031176444 -0.2073072870 H 2.7924213980 -0.8637740857 -1.0867152858 O 3.5696463729 -1.7488578668 0.5684662454 H 3.2485269565 -2.1833821087 1.3904496472 C 1.6278516723 -2.6336984875 -0.6878091187 H 1.4570036441 -3.3159959915 0.1703052749 O 2.4236701239 -3.2817182979 -1.6987949131 H 2.0351847600 -4.1744186415 -1.9223878113 C -0.7190733566 -3.4366875368 -1.2257004063 H -0.3090479935 -4.2877838041 -1.7951028943 H -1.6741598510 -3.1359443155 -1.7040739504 O -0.9239845225 -3.8987503905 0.1127747054 H -1.1820902659 -3.1219634645 0.6956628866 O -0.5315096201 0.1216831934 -3.0434740950 C -0.3583371151 1.2643692428 -2.1576976263 C -0.0513307530 0.4393831488 -4.3647122722 H -0.8676926218 0.8989783875 -4.9694737558 C 0.3858196094 -0.8287140669 -5.0980900432 H 0.5441458336 -0.5557438431 -6.1631395168 H -0.4327016849 -1.5671747028 -5.0601112234 O 1.5266852557 -1.4808576578 -4.5331026691 H 2.3122004812 -0.8858696438 -4.6265442859 C -1.7960410961 1.6805090000 -1.7699940073 H -2.2459093823 0.8818646041 -1.1498528025 H -2.3764131806 1.7397136048 -2.7082962701 O -1.8916379424 2.9523130050 -1.1275733222 H -1.7705453590 2.7736230586 -0.1536264425 C 0.4465452520 2.3377618965 -2.9901967106 H -0.2600251816 3.0776972320 -3.4116867292 O 1.4077520082 3.0751292473 -2.2525348856 H 2.0937821858 2.4300300260 -1.8928168889 C 1.0350387731 1.4919668803 -4.1410929714 H 1.9590256513 1.0137629473 -3.7567550879 O 1.2745148453 2.1767618998 -5.3700008011 H 2.1404633240 2.6551030775 -5.3092263091 C -1.9776200460 -1.4713173112 4.5148520299 H -1.1850969331 -1.9290803054 5.1321845418 H -2.8822154966 -2.0967783683 4.6098724982 C -1.4638956688 -1.4031770779 3.0447938735 O -0.6407650667 -0.4798247895 2.7716397893 O -1.8690131660 -2.3159967714 2.2369501569 H -2.1610555625 -0.4587178928 4.9369357393 C -0.8888372121 3.8935277625 3.9663242287 H -0.2882016637 3.3896590363 4.7430409278 H -1.7090188323 3.2060810869 3.7114013269 H -1.3157668788 4.8065718430 4.4158015788 C -0.0089764023 4.1679994794 2.7315298718 H -0.1833573014 5.1688600602 2.2930975598 H 1.0640227110 4.1453626001 2.9800803699 C -0.2616324870 3.1998380945 1.5971917172 O -1.3117250087 2.5522037521 1.4664885033 O 0.7338484960 3.1792181766 0.6991321412 H 0.5764280217 2.4713211890 -0.0017079090 C 5.6163788087 0.6189186507 -1.9156588769 H 5.1363055061 0.3038804450 -2.8535879715 H 5.8164165488 -0.2955170960 -1.3314089224 C 4.6295741613 1.5173916657 -1.0998071617 O 5.0750260075 2.2867294673 -0.2020651245 O 3.3888568762 1.3499730175 -1.4058254204 H 6.5956658828 1.0956994811 -2.1518262943 $end $comment TS Coordinates R475A model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C 0.1687470526 -0.4212321937 0.5627489686 H -0.4229462743 0.4179742932 0.9371035099 O 0.4181457460 1.2515980005 -1.0530083179 C 0.2573385537 -2.2717990875 -1.0359433889 H 0.3561322987 -1.7685270309 -2.0135331154 O -0.4594363272 -1.2685408592 -0.1913745403 C 1.6526908875 -0.5445451140 0.8799247146 H 1.6407481432 -1.0710617304 1.8518505096 O 2.2544052601 0.7102897763 1.1056995392 H 2.5051507950 1.0895932913 0.2001861930 C 2.4537153244 -1.4361572266 -0.0884557068 H 2.7327773571 -0.8429647088 -0.9767155647 O 3.6988229752 -1.7773653269 0.5489724278 H 3.4799053669 -2.2325501442 1.3934265375 C 1.6605249643 -2.6690363884 -0.5324407816 H 1.5466835499 -3.3736639023 0.3165712953 O 2.3780171871 -3.2744057178 -1.6149332523 H 2.0068414211 -4.1765427589 -1.8355133533 C -0.7185651064 -3.4406709671 -1.0773284435 H -0.3090936840 -4.2354016304 -1.7232253551 H -1.6703794003 -3.0968463421 -1.5294500589 O -0.9139812589 -4.0090570450 0.2196007669 H -1.2286117077 -3.2829682827 0.8425900340 O -0.5007861853 0.2742533088 -2.9406182766 C -0.3430308402 1.5250387192 -2.1891274452 C -0.0622789674 0.4642083049 -4.3019962311 H -0.8920809031 0.8758861423 -4.9228796959 C 0.3395284116 -0.8714452982 -4.9297542572 H 0.4706713855 -0.6978790760 -6.0187835693 H -0.4848693311 -1.5938032866 -4.8025293350 O 1.4935810566 -1.4844667912 -4.3421430588 H 2.2744183540 -0.9005699158 -4.5104351044 C -1.7979116440 1.9436390400 -1.8721625805 H -2.2765276432 1.0766786337 -1.3739165068 H -2.3261463642 2.1157970428 -2.8298168182 O -1.9372652769 3.1141724586 -1.0805633068 H -1.7535684109 2.8272190094 -0.1287144274 C 0.4942725599 2.4838740826 -3.1264042854 H -0.1584369242 3.2383890152 -3.6050534248 O 1.5088473558 3.1961565018 -2.4401381016 H 2.0579657555 2.5258665085 -1.9369291067 C 1.0421590805 1.5163732767 -4.1982650757 H 1.9556479454 1.0544811487 -3.7699370384 O 1.2997571230 2.0721664429 -5.4895715714 H 2.1410601139 2.5962674618 -5.4326753616 C -1.8942379951 -1.5363627672 4.4709491730 H -1.1144134998 -1.9734466076 5.1183891296 H -2.8146152496 -2.1315629482 4.5899481773 C -1.3866602182 -1.5871393681 3.0112321377 O -0.3748303950 -0.8597439528 2.7319588661 O -1.9532241821 -2.3861904144 2.1914291382 H -2.0594220519 -0.5009682427 4.8381094515 C -0.9366126060 3.9182803631 3.8585484028 H -0.3211079836 3.3842961788 4.6048631668 H -1.7746032476 3.2514886856 3.6060879230 H -1.3367085874 4.8286699444 4.3420125633 C -0.1036483049 4.2074007988 2.5987203121 H -0.3904616237 5.1604456902 2.1148447990 H 0.9662346244 4.3154478073 2.8379805088 C -0.2406668514 3.1623260975 1.4852491617 O -1.2862446308 2.4263792038 1.4346742630 O 0.6824920177 3.1672732830 0.5961923003 H 0.4593758881 2.1054856777 -0.4107000828 C 5.5532264709 0.6083182693 -1.8680315018 H 5.0621590614 0.2974381149 -2.8024406433 H 5.7548356056 -0.3083583713 -1.2870981693 C 4.5726890564 1.5042649508 -1.0360956192 O 5.0292959213 2.3001813889 -0.1681928337 O 3.3269343376 1.3015131950 -1.2960119247 H 6.5320027709 1.0790390067 -2.1118656784 $end $comment CGE Coordinates R475A model $end $rem method wB97XD basis 6-311++G(d,p) qm_mm true job_type force symmetry off sym_ignore true print_input false qmmm_print true SCF_MAX_CYCLES = 5000 SCF_CONVERGENCE = 6 MEM_TOTAL 12000 MEM_STATIC 1000 $end $molecule -2 1 C 0.1390608549 -0.6908503175 1.0967054367 H -0.2319410890 0.3283777535 0.9049908519 O 0.2646148205 1.2122156620 -1.1423540115 C 0.2783305347 -2.2572128773 -0.8445231915 H 0.3636203408 -1.5642715693 -1.7022341490 O -0.4531122148 -1.6027394533 0.2326578945 C 1.6925498247 -0.7245107889 1.1983802319 H 1.8892444372 -1.2807271481 2.1315739155 O 2.2210299969 0.5776028037 1.4092943668 H 2.4166579247 0.9961826801 0.5088376403 C 2.4566817284 -1.4923830032 0.0952539667 H 2.6533312798 -0.8079547286 -0.7498451471 O 3.7619795799 -1.8184877634 0.6179887056 H 3.6226778030 -2.3873305321 1.4081234932 C 1.6889613867 -2.7127010822 -0.4217533767 H 1.5899534225 -3.4770717621 0.3779579401 O 2.4007124901 -3.2412858009 -1.5494486094 H 2.0363731384 -4.1352987289 -1.8016773462 C -0.6472928524 -3.4366481304 -1.1647466421 H -0.1511500031 -4.1622428894 -1.8255795240 H -1.5580132008 -3.0671617985 -1.6749916077 O -0.9803631902 -4.1248507500 0.0554897189 H -1.2662893534 -3.3927021027 0.6586342454 O -0.6419438124 0.3273051381 -3.0565166473 C -0.4557727873 1.5544064045 -2.2775471210 C -0.1191487163 0.4900411665 -4.3884458542 H -0.9054471850 0.8986062407 -5.0651907921 C 0.3032170534 -0.8631832600 -4.9671759605 H 0.4494951069 -0.7265042067 -6.0602045059 H -0.5218262672 -1.5822821856 -4.8277635574 O 1.4495348930 -1.4543172121 -4.3439707756 H 2.2291402817 -0.8703419566 -4.5155901909 C -1.8960664272 2.0113370419 -1.9466539621 H -2.4106142521 1.1290477514 -1.5161533356 H -2.4184503555 2.2827208042 -2.8850138187 O -1.9855685234 3.1224181652 -1.0638258457 H -1.7800699472 2.7758698463 -0.1357073784 C 0.4265569448 2.4994261265 -3.1805675030 H -0.1900613606 3.2740430832 -3.6744382381 O 1.4350301027 3.1779503822 -2.4479336739 H 1.9009907246 2.4978106022 -1.8836251497 C 0.9921070337 1.5302994251 -4.2423977852 H 1.8883478642 1.0561776161 -3.7921099663 O 1.2933367491 2.0856060982 -5.5254764557 H 2.1355378628 2.6042237282 -5.4460554123 C -1.7134739161 -1.4627225399 4.3744220734 H -0.8433777690 -1.8284850121 4.9394774437 H -2.5749347210 -2.1068320274 4.6093020439 C -1.4451141357 -1.5528146029 2.8722851276 O -0.3082892299 -0.9354184270 2.5197625160 O -2.1859033108 -2.1905720234 2.1130175591 H -1.9209503785 -0.4293090605 4.7290069759 C -0.9070727825 3.9666950703 3.8519492149 H -0.2581478655 3.4633576870 4.5920567513 H -1.7385874987 3.2787592411 3.6377885342 H -1.3147306710 4.8738359958 4.3329215050 C -0.1203430742 4.2429466248 2.5600616932 H -0.4569080174 5.1690917015 2.0563111305 H 0.9504836202 4.3954524994 2.7657213211 C -0.2550984621 3.1554908752 1.4811167717 O -1.3141790628 2.4343013763 1.4547301531 O 0.6702080965 3.1133036613 0.6023091674 H 0.3422391415 2.0185873508 -0.5001406074 C 5.4453425407 0.6323043704 -1.7687083483 H 4.9145579338 0.3413011134 -2.6882765293 H 5.6388740540 -0.2961470485 -1.2037733793 C 4.5113859177 1.5382674932 -0.8862459660 O 5.0230832100 2.3756206036 -0.0881882682 O 3.2560307980 1.2947555780 -1.0271624327 H 6.4326142013 1.0755536325 -2.0431636200 $end