Title: intermediate A N -2.57750300 -5.26500500 -4.39170600 H -2.02048900 -6.10870100 -4.37700000 C -1.79600600 -4.04278400 -4.49734900 H -1.68068100 -3.49475600 -3.54828100 C -0.41436600 -4.34750200 -5.08228700 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55401200 -3.15495100 -5.46168900 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21340800 -1.33564700 -3.17937600 H -7.27322700 -1.15794400 -2.95961900 C -5.61288400 -2.06572000 -1.95568400 H -5.59397300 -1.36012900 -1.12625900 O -4.26175300 -2.41447400 -2.24252700 H -4.28071100 -3.24025300 -2.73680100 C -6.41618100 -3.29676200 -1.55616500 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67510800 0.32561900 -4.19908100 H -4.32846700 -0.45895800 -4.73196400 C -4.00243800 1.60174100 -4.27804700 H -3.71382800 1.93893400 -3.27458000 C -2.74064200 1.49889800 -5.16965500 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51077900 2.08939500 -4.51460400 C -1.49847100 3.42167000 -4.07843200 H -2.38756400 4.03341400 -4.21239900 C -0.36745600 3.95590900 -3.46709100 H -0.35170600 4.98713400 -3.12237000 C 0.77164100 3.16423300 -3.30754500 H 1.65739100 3.58792400 -2.84072000 C -0.36814600 1.30826200 -4.34348800 H -0.37377400 0.26616800 -4.65925600 C 0.77356400 1.84813300 -3.75010600 H 1.66420400 1.23794900 -3.64159300 C -4.97954000 2.65714100 -4.79086500 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49454300 -0.56209800 3.31102400 H -3.61562900 -0.22800300 3.85676400 C -4.91798900 0.12443400 2.17100700 H -4.40223100 1.02006600 1.83334600 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03216000 -0.32376700 1.47500100 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16862100 1.36865200 5.51624500 H 0.08844900 2.09441500 4.69110300 C 1.47937200 1.66104500 6.27812900 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66538900 1.90683200 5.32923900 H 2.75140800 1.07073200 4.62068000 H 3.58048900 1.89405100 5.93187100 C 2.60513200 3.23175600 4.56785500 H 2.57253400 4.07595600 5.26376400 H 1.73152000 3.31053100 3.91384000 H 3.49105500 3.34804900 3.93711900 C 0.24941800 -0.01399600 4.88577200 O 0.79390600 -0.24318600 3.82967700 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80656200 -7.27817700 2.35356300 H 0.64313400 -7.70472600 1.35668800 C 1.70932100 -6.03584800 2.24075600 H 1.91905100 -5.66990700 3.25779200 H 1.12171000 -5.25113500 1.75287700 C 3.00424700 -6.24544400 1.50579100 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049600 1.04596500 H 6.05475200 -7.19981400 1.14289300 C 4.67139500 -6.14959900 -0.08218000 C 3.32392200 -5.79478800 0.17096600 C 2.61227600 -5.10173000 -0.82540200 H 1.57097900 -4.82932000 -0.66418300 C 3.25020200 -4.77692000 -2.01510000 H 2.71054900 -4.21966200 -2.77730900 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59694600 -5.14918400 -2.24611100 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41014000 -0.23979500 -0.36348400 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42348000 0.87381400 -0.05122300 O 8.62570100 1.68999600 0.83045000 N 7.32531800 0.92892800 -0.85384000 H 6.69522400 1.70566000 -0.72549200 H 7.17390800 0.29284400 -1.61986400 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80155600 7.56349100 0.04085200 Mg 1.68641300 8.83716200 1.92408700 C 2.61393000 -2.68107900 2.41811600 H 1.63395100 -2.22879000 2.60474100 H 3.11198600 -2.75443000 3.40047200 H 2.55781400 -3.68542300 1.99873800 C 4.49297000 -2.43242600 0.75994200 H 5.24346700 -1.74631500 0.37124800 H 3.94833300 -2.90928500 -0.07782600 H 4.95163300 -3.27770100 1.28925200 C 3.13061400 1.92940200 -0.99910800 H 2.40585800 1.79777800 -1.79880200 H 4.00880300 1.31497300 -1.23467900 H 3.43363800 2.98076500 -1.00648100 C -0.84560500 -1.86700800 0.77185900 H -1.93431400 -1.89305400 0.68807400 H -0.58642700 -1.13882300 1.55693000 H -0.51959000 -2.85452700 1.12198800 C -1.45625200 1.87750100 2.00142500 H -0.77181500 2.60824400 2.43296700 H -1.48100600 0.96506600 2.61528100 H -2.45613600 2.32636200 2.05424000 C 1.24679700 2.42822800 0.62963100 H 1.08263500 2.49588400 1.70915700 H 1.41917900 3.45921300 0.28880700 O -0.09878500 4.80268600 2.34255500 P -0.26288300 6.13528200 1.71584400 O -1.77905800 6.62706800 1.47088000 O 0.53146600 7.33680900 2.45696700 O 0.39240000 6.14048600 0.21123200 P 0.44321000 7.44408300 -0.80439100 O 1.05584600 7.03915200 -2.08537400 O 1.23739900 8.55579900 0.05015100 O -1.10239900 7.91029600 -0.88428000 C 0.02518100 1.84111500 -0.03394800 H 0.12952100 1.59506800 -1.09117900 C -1.13532000 1.53659300 0.56489700 C -2.27103200 0.80219600 -0.12378900 H -3.09352900 1.51164700 -0.30345200 H -2.67677800 0.09450400 0.60830300 C -1.99407200 0.06746200 -1.44624700 H -1.90101000 0.81137400 -2.24496200 H -2.87461000 -0.53925800 -1.70061400 C -0.74253300 -0.77515200 -1.49868100 H -0.15562400 -0.65597500 -2.41237200 C -0.18993700 -1.53388000 -0.54519200 C 1.25561100 -1.97397700 -0.74337500 H 1.36790400 -2.48995700 -1.70476800 H 1.53830300 -2.69151400 0.03714900 C 2.19866300 -0.75689200 -0.75132200 H 1.82841500 -0.10155700 -1.54212600 H 3.21580800 -1.03383500 -1.06264400 C 2.20757000 0.06106600 0.54490100 H 1.23662400 -0.04641100 1.03543800 C 2.54077500 1.59843600 0.37813600 C 3.62507600 1.90407100 1.42767100 H 3.15176800 2.10887300 2.39038900 H 4.23275600 2.77447400 1.16386000 C 4.43042100 0.61184200 1.54709500 H 5.12038000 0.60140500 2.39684800 H 5.00800700 0.41614700 0.63749400 C 3.29255400 -0.38692100 1.72311400 H 2.72439100 -0.16393600 2.63313300 C 3.48322500 -1.79774500 1.61905400 H -1.90258300 1.56487600 5.98264000 H -0.22470200 -0.83205200 5.47330600 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: intermediate B N -2.57725700 -5.26515700 -4.39165000 H -2.02048900 -6.10870100 -4.37700000 C -1.79694000 -4.04042800 -4.49857600 H -1.67958200 -3.49765100 -3.54665200 C -0.41436800 -4.34737400 -5.08236000 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55420400 -3.15503600 -5.46161700 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21340800 -1.33564600 -3.17937500 H -7.27322700 -1.15794400 -2.95961900 C -5.61288600 -2.06572500 -1.95568400 H -5.59397300 -1.36012800 -1.12625900 O -4.26176200 -2.41446900 -2.24254300 H -4.28070300 -3.24025800 -2.73679300 C -6.41618100 -3.29676200 -1.55616800 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67510300 0.32561600 -4.19908200 H -4.32846700 -0.45895800 -4.73196400 C -4.00245800 1.60177600 -4.27805300 H -3.71379500 1.93889300 -3.27455700 C -2.74064300 1.49890500 -5.16965700 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51077900 2.08939500 -4.51460400 C -1.49847100 3.42167000 -4.07843200 H -2.38756400 4.03341400 -4.21239900 C -0.36745400 3.95591100 -3.46709800 H -0.35170900 4.98713100 -3.12236400 C 0.77160900 3.16419300 -3.30744600 H 1.65735400 3.58797000 -2.84071900 C -0.36811300 1.30829300 -4.34357900 H -0.37377400 0.26616800 -4.65925600 C 0.77370800 1.84832700 -3.75018800 H 1.66402700 1.23766900 -3.64145300 C -4.97954500 2.65713700 -4.79086200 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49453700 -0.56210300 3.31101800 H -3.61562900 -0.22800300 3.85676400 C -4.91818200 0.12456800 2.17106700 H -4.40187100 1.01986900 1.83323200 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03217000 -0.32375700 1.47501200 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16862300 1.36865200 5.51624600 H 0.08844900 2.09441500 4.69110300 C 1.47936700 1.66104900 6.27812300 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66564600 1.90685800 5.32926300 H 2.75121000 1.07073100 4.62065400 H 3.58048500 1.89404500 5.93187900 C 2.60502000 3.23180500 4.56781200 H 2.57254600 4.07594500 5.26377800 H 1.73152200 3.31050900 3.91383500 H 3.49106200 3.34799000 3.93710400 C 0.24947000 -0.01393300 4.88578500 O 0.79382300 -0.24326500 3.82969500 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80655400 -7.27816900 2.35358500 H 0.64313400 -7.70472600 1.35668800 C 1.70928400 -6.03583900 2.24080500 H 1.91902800 -5.66991900 3.25780100 H 1.12149100 -5.25076700 1.75259400 C 3.00422000 -6.24543800 1.50578700 C 4.14396100 -6.83051100 1.99062800 H 4.32481100 -7.28999500 2.95294600 N 5.14389100 -6.78050900 1.04595900 H 6.05475200 -7.19981400 1.14289300 C 4.67141800 -6.14953100 -0.08215800 C 3.32394700 -5.79492400 0.17092000 C 2.61224100 -5.10261400 -0.82402700 H 1.57121900 -4.82757600 -0.66564300 C 3.25013300 -4.77720100 -2.01527900 H 2.71050400 -4.21969500 -2.77727700 C 5.31902000 -5.84186200 -1.28742200 H 6.35203500 -6.12926500 -1.46098800 C 4.59692000 -5.14911500 -2.24607800 H 5.07136900 -4.88305300 -3.18529600 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41014000 -0.23979500 -0.36348400 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42338500 0.87370300 -0.05110200 O 8.62570100 1.68999600 0.83045000 N 7.32579100 0.92937800 -0.85425700 H 6.69508300 1.70552000 -0.72541600 H 7.17368800 0.29271300 -1.61960400 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80155300 7.56349000 0.04086000 Mg 1.68642400 8.83714600 1.92408400 C 4.51788800 -3.06223100 2.25368700 H 3.80367300 -3.25212500 3.06193200 H 5.36204500 -2.50159000 2.67165100 H 4.89391900 -4.02827500 1.89897900 C 4.85245400 -2.21449700 -0.06649900 H 5.82778000 -1.84660700 0.27235900 H 4.51871200 -1.55241700 -0.87476100 H 4.99746600 -3.21285500 -0.48687600 C 3.26350100 1.57725300 -0.75281300 H 2.52925700 1.54655300 -1.56234100 H 4.04595100 0.84472900 -0.98608400 H 3.71222600 2.57659600 -0.76608400 C -1.86085300 -2.16391200 0.63596900 H -2.72478800 -2.40753900 0.01070100 H -2.21524200 -1.56252600 1.48076400 H -1.44533100 -3.09171700 1.03579100 C -1.40312200 1.76571400 1.82197700 H -1.52210500 2.75282200 2.28991700 H -0.64894100 1.21571900 2.39241700 H -2.34624600 1.21516700 1.89379600 C 1.47386300 2.28189300 0.91387400 H 1.16911900 2.15015700 1.95711600 H 1.84578600 3.31547800 0.84415900 O -0.13021600 4.78863700 2.32225100 P -0.26296500 6.13529400 1.71584700 O -1.78117100 6.63554300 1.47013400 O 0.53681100 7.32543300 2.45850000 O 0.38885200 6.14055000 0.20914300 P 0.44323000 7.44407300 -0.80440000 O 1.05385300 7.03689900 -2.08612400 O 1.23059400 8.55648900 0.05152600 O -1.10533900 7.90559300 -0.89105900 C 0.28459400 2.17540200 0.01020100 H 0.46300400 2.36300200 -1.04660100 C -0.98872800 1.95228200 0.38607800 C -2.08822900 1.87950300 -0.66762800 H -1.72486600 2.31045700 -1.60714700 H -2.98146100 2.43669800 -0.36224200 C -2.46845800 0.39357800 -0.90237200 H -2.98201300 0.25257700 -1.86719100 H -3.12208300 0.00187000 -0.11800000 C -1.16762500 -0.31014000 -0.93218300 H -0.44028900 0.10444200 -1.62717200 C -0.81465900 -1.41169300 -0.15491900 C 0.53721900 -1.70430700 -0.03172400 H 0.79272900 -2.54581700 0.61799800 H 2.99921100 -2.87269300 0.77943200 C 1.68625400 -0.90220900 -0.47825000 H 1.41758500 -0.16613500 -1.23449700 H 2.45762700 -1.56032900 -0.88796800 C 2.20814900 -0.18503800 0.82980500 H 1.36439200 -0.13635700 1.52841600 C 2.63887300 1.31188300 0.62110000 C 3.71306600 1.47167200 1.71388900 H 3.20478600 1.59865700 2.67340600 H 4.34168600 2.35399900 1.54871000 C 4.48206600 0.15807200 1.72393900 H 5.08580800 0.03146500 2.62773800 H 5.16720300 0.11670300 0.87086200 C 3.37416000 -0.90688100 1.60567600 H 2.97750300 -1.06854500 2.61701700 C 3.86709500 -2.28085200 1.10641100 H -1.90258300 1.56487600 5.98264000 H -0.22470800 -0.83205000 5.47330200 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: intermediate C N -2.57750300 -5.26500500 -4.39170600 H -2.02048600 -6.10870000 -4.37700200 C -1.79600600 -4.04278400 -4.49734900 H -1.68068100 -3.49475600 -3.54828100 C -0.41436600 -4.34750200 -5.08228700 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55401200 -3.15495100 -5.46168900 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21341100 -1.33565600 -3.17937900 H -7.27322700 -1.15794400 -2.95961900 C -5.61288300 -2.06570500 -1.95569200 H -5.59397400 -1.36013600 -1.12625200 O -4.26167900 -2.41445600 -2.24249700 H -4.28070900 -3.24026400 -2.73678200 C -6.41618000 -3.29676100 -1.55616200 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67511100 0.32562100 -4.19908100 H -4.32846700 -0.45895800 -4.73196400 C -4.00246700 1.60183200 -4.27807200 H -3.71372000 1.93884900 -3.27451200 C -2.74062100 1.49888900 -5.16969400 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51075300 2.08945700 -4.51449300 C -1.49847400 3.42166700 -4.07842400 H -2.38756700 4.03341000 -4.21239700 C -0.36748000 3.95588800 -3.46702900 H -0.35170600 4.98713400 -3.12237000 C 0.77145300 3.16425800 -3.30763700 H 1.65738000 3.58799400 -2.84079000 C -0.36831200 1.30825200 -4.34369000 H -0.37380100 0.26616000 -4.65918200 C 0.77398800 1.84813100 -3.75008700 H 1.66424000 1.23776300 -3.64141100 C -4.97954600 2.65713700 -4.79086000 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49470700 -0.56194700 3.31117600 H -3.61562900 -0.22800300 3.85676400 C -4.91837600 0.12462800 2.17093000 H -4.40155300 1.01968200 1.83347100 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03206600 -0.32385600 1.47490900 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16861700 1.36865400 5.51624200 H 0.08844900 2.09441500 4.69110300 C 1.47941000 1.66101600 6.27816900 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66624200 1.90695600 5.32921900 H 2.75038700 1.07046900 4.62071500 H 3.58052300 1.89409100 5.93182000 C 2.60490800 3.23179600 4.56783100 H 2.57254600 4.07594500 5.26377700 H 1.73152200 3.31050200 3.91383400 H 3.49109700 3.34797100 3.93710300 C 0.25000200 -0.01405000 4.88608400 O 0.79357700 -0.24325000 3.82906100 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80654000 -7.27815500 2.35362300 H 0.64313400 -7.70472600 1.35668800 C 1.70949900 -6.03554300 2.24103100 H 1.91902600 -5.66992100 3.25780200 H 1.12170500 -5.25141200 1.75244000 C 3.00420000 -6.24551700 1.50572900 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049500 1.04596600 H 6.05475200 -7.19981400 1.14289300 C 4.67139800 -6.14960300 -0.08217900 C 3.32390800 -5.79483000 0.17094600 C 2.61252700 -5.10128300 -0.82452800 H 1.57065800 -4.82914300 -0.66493200 C 3.25009600 -4.77732000 -2.01530000 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84188800 -1.28743600 H 6.35207100 -6.12917100 -1.46093500 C 4.59695600 -5.14916600 -2.24610500 H 5.07136700 -4.88295000 -3.18526700 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.40997700 -0.23999700 -0.36327600 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42385800 0.87325400 -0.05178500 O 8.62583200 1.69014500 0.83028100 N 7.32596000 0.93094300 -0.85322100 H 6.69475600 1.70539300 -0.72604300 H 7.17323800 0.29196400 -1.61913600 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80157600 7.56350700 0.04082900 Mg 1.68647300 8.83716000 1.92404300 C 6.79642600 -2.78536200 2.40982100 H 6.65356700 -2.79859400 3.49534100 H 7.45950200 -1.94409200 2.17258500 H 7.31243600 -3.70780600 2.12410400 C 5.71211200 -2.67227000 0.15947900 H 6.30030000 -1.80022900 -0.15469600 H 4.78457800 -2.69857500 -0.42154200 H 6.28184200 -3.56646400 -0.11044200 C 3.80849600 0.03389300 -0.55621100 H 3.21834000 -0.66306000 -1.16185100 H 4.83943900 -0.32119000 -0.57146200 H 3.79268600 1.01377800 -1.05501500 C -1.24994400 -1.12614200 1.48967800 H -2.10931600 -1.32016300 0.83768200 H -1.28953000 -0.06429300 1.78281800 H -1.37978400 -1.70884600 2.40413200 C -0.17982900 2.98711500 -0.01593400 H 0.76285200 3.50694400 -0.22399400 H -0.24369800 3.05369100 1.09117000 H -1.01524700 3.53934300 -0.44602300 C 1.97004300 0.98228900 0.89562500 H 1.46766200 0.83952300 1.86085200 H 2.22949400 2.04744900 0.82365900 O -0.12324100 4.78637100 2.32114900 P -0.26300300 6.13530900 1.71591500 O -1.78071800 6.61877300 1.46303400 O 0.53150800 7.32271000 2.45295300 O 0.38607600 6.12762500 0.20686000 P 0.44322300 7.44407900 -0.80436200 O 1.05034600 7.02254300 -2.08272500 O 1.23251900 8.54624600 0.05336300 O -1.10291900 7.90222100 -0.88485300 C 0.97702200 0.67948200 -0.23310700 H 1.46127000 0.93853800 -1.21115900 C -0.14801700 1.59244600 -0.41719900 C -1.26945000 0.90811900 -1.08357200 H -1.63464500 1.51039900 -1.92728700 H -2.09106300 0.90970500 -0.34471900 C -0.77880100 -0.50894700 -1.41538100 H -0.42370000 -0.53466800 -2.44826600 H -1.57037900 -1.25465100 -1.32281000 C 0.41098100 -0.75988500 -0.46240100 H 1.16721600 -1.35536800 -0.97709000 C 0.07446900 -1.44005300 0.84356700 C 0.99146000 -2.18387000 1.47380200 H 0.71611400 -2.59373200 2.44527800 H 4.86893600 -3.55367600 1.90310100 C 2.44580800 -2.33275000 1.10514000 H 2.59909400 -2.41446000 0.02409800 H 2.82276300 -3.27161800 1.52566800 C 3.23804100 -1.14917700 1.70094300 H 2.68883800 -0.86001600 2.60480800 C 3.29442700 0.17878600 0.88174300 C 4.34794300 0.94511500 1.71021200 H 3.87493900 1.30394400 2.63367000 H 4.73206600 1.82587700 1.18007500 C 5.43576500 -0.08500800 2.03394000 H 6.01624900 0.19434900 2.91700200 H 6.14747300 -0.14237800 1.20417900 C 4.69182300 -1.43305900 2.21088900 H 4.59669200 -1.62919700 3.28744700 C 5.46131200 -2.65643000 1.66757300 H -1.90258300 1.56487600 5.98264000 H -0.22480600 -0.83203300 5.47324700 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: intermediate D N -2.57750200 -5.26500800 -4.39170400 H -2.02048900 -6.10870100 -4.37700000 C -1.79600600 -4.04278400 -4.49734900 H -1.68068100 -3.49475600 -3.54828100 C -0.41436600 -4.34750200 -5.08228700 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55401200 -3.15495100 -5.46168900 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21341000 -1.33565100 -3.17937700 H -7.27322700 -1.15794300 -2.95961900 C -5.61288900 -2.06578700 -1.95562100 H -5.59397200 -1.36011000 -1.12627400 O -4.26174300 -2.41438500 -2.24264700 H -4.28071200 -3.24028200 -2.73675300 C -6.41617900 -3.29676100 -1.55616200 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67510800 0.32561900 -4.19908300 H -4.32846700 -0.45895800 -4.73196400 C -4.00239100 1.60175300 -4.27806100 H -3.71382300 1.93899000 -3.27451700 C -2.74062100 1.49891400 -5.16969600 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51075900 2.08945200 -4.51447500 C -1.49847400 3.42166700 -4.07842500 H -2.38756700 4.03341000 -4.21239700 C -0.36747600 3.95589200 -3.46704100 H -0.35171200 4.98713000 -3.12235700 C 0.77144900 3.16425400 -3.30762700 H 1.65738000 3.58799400 -2.84079000 C -0.36828700 1.30825400 -4.34370100 H -0.37381200 0.26615100 -4.65919800 C 0.77397100 1.84810700 -3.75008500 H 1.66419700 1.23787700 -3.64145900 C -4.97954900 2.65712900 -4.79087200 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49471300 -0.56194100 3.31118200 H -3.61562900 -0.22800300 3.85676400 C -4.91870600 0.12484500 2.17099900 H -4.40117600 1.01947600 1.83344600 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03199800 -0.32392100 1.47484200 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16858600 1.36866300 5.51622000 H 0.08844900 2.09441500 4.69110300 C 1.47935900 1.66105500 6.27811600 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66538000 1.90674600 5.32936700 H 2.75151900 1.07088900 4.62070300 H 3.58049500 1.89405300 5.93186200 C 2.60509400 3.23181100 4.56781600 H 2.57254600 4.07594500 5.26377800 H 1.73152200 3.31050900 3.91383500 H 3.49106200 3.34799000 3.93710400 C 0.25102700 -0.01146100 4.88604600 O 0.79169600 -0.24658500 3.82925000 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80656200 -7.27817700 2.35356200 H 0.64313400 -7.70472600 1.35668800 C 1.70932000 -6.03585100 2.24075300 H 1.91904900 -5.66990900 3.25779300 H 1.12171200 -5.25113500 1.75288200 C 3.00424800 -6.24544200 1.50579200 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049600 1.04596500 H 6.05475200 -7.19981400 1.14289300 C 4.67139500 -6.14959900 -0.08218000 C 3.32398900 -5.79458600 0.17105800 C 2.61223100 -5.10209300 -0.82508500 H 1.57107300 -4.82833000 -0.66445100 C 3.25014600 -4.77716600 -2.01523100 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59695300 -5.14916600 -2.24610200 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41013200 -0.23980500 -0.36347300 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42351700 0.87385100 -0.05127100 O 8.62570100 1.68999600 0.83045000 N 7.32536700 0.92897800 -0.85379800 H 6.69529500 1.70584900 -0.72560700 H 7.17392400 0.29285200 -1.61986500 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80149800 7.56348100 0.04092800 Mg 1.68650500 8.83722300 1.92405200 C 6.50007200 -2.09432300 2.02965500 H 6.41034400 -2.08331900 3.12079700 H 7.02019900 -1.17547900 1.73061600 H 7.13148800 -2.94400000 1.74998500 C 5.31242400 -2.24420500 -0.16581800 H 5.82501400 -1.34505700 -0.52767500 H 4.36700600 -2.34896500 -0.70537200 H 5.92744400 -3.10970000 -0.43361600 C 3.07047500 0.25236100 -0.89357500 H 2.58015000 -0.51855000 -1.49577100 H 4.14292700 0.05172100 -0.93545500 H 2.89324000 1.21979900 -1.37959200 C -1.76483000 -1.74826800 1.20323800 H -2.53526200 -2.06982700 0.49490100 H -2.05286400 -0.75323500 1.56467600 H -1.78708800 -2.42339600 2.06154500 C -1.56905800 2.31933400 0.46207500 H -0.79400800 3.03249600 0.75777700 H -1.94470300 1.83408700 1.36990200 H -2.39226800 2.88217600 0.01546600 C 1.16726500 0.93547000 0.60925300 H 0.77680400 0.89187200 1.64982600 H 1.22229800 2.01762100 0.41201600 O -0.12944600 4.77990200 2.30361000 P -0.26314500 6.13523600 1.71578200 O -1.78065200 6.63497500 1.47155800 O 0.53791500 7.32002900 2.46016300 O 0.38493900 6.13977200 0.20654900 P 0.44324200 7.44409400 -0.80438800 O 1.05351000 7.03674400 -2.08597800 O 1.23032800 8.55430700 0.05364100 O -1.10529600 7.90600800 -0.88986500 C 0.04836800 0.41279400 -0.19190700 H -0.60287400 1.77513200 -1.39591000 C -1.10663900 1.25723000 -0.53400200 C -2.16914100 0.32744600 -1.14897300 H -2.70992200 0.82428200 -1.95538700 H -2.90817900 0.04701400 -0.39101300 C -1.36592200 -0.88174300 -1.64918600 H -1.01770800 -0.70825600 -2.67133400 H -1.95409200 -1.80087900 -1.64793600 C -0.14418000 -0.95392100 -0.71815900 H 0.75113400 -1.36620900 -1.18531000 C -0.38273000 -1.73941100 0.60190400 C 0.65245300 -2.35090300 1.19255800 H 0.42959200 -2.89395400 2.11134600 H 4.67925300 -3.14674400 1.65682700 C 2.10499000 -2.27845100 0.80907700 H 2.23918500 -2.34325900 -0.27689300 H 2.61683300 -3.15536500 1.21840500 C 2.72985800 -0.99609700 1.38833200 H 2.16629000 -0.78660800 2.29871500 C 2.58133600 0.31504100 0.56071400 C 3.52669900 1.23430200 1.36424600 H 3.03103600 1.51341900 2.30350200 H 3.75895000 2.16260600 0.82882700 C 4.75972600 0.36895300 1.65258300 H 5.32818300 0.73997700 2.50992700 H 5.44670100 0.38444800 0.80071900 C 4.21587600 -1.06361500 1.87788000 H 4.16313200 -1.23582300 2.96153600 C 5.12879200 -2.19003200 1.35132400 H -1.90258300 1.56487600 5.98264000 H -0.22467700 -0.83205400 5.47332300 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: intermediate E N -2.57743200 -5.26504900 -4.39168900 H -2.02045600 -6.10869300 -4.37700500 C -1.79629100 -4.04219100 -4.49765500 H -1.68038800 -3.49539200 -3.54790300 C -0.41436500 -4.34754700 -5.08226100 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55402700 -3.15495800 -5.46168300 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21339300 -1.33560400 -3.17935700 H -7.27322700 -1.15794400 -2.95961900 C -5.61287700 -2.06570100 -1.95566900 H -5.59397400 -1.36014700 -1.12624300 O -4.26174000 -2.41452000 -2.24252800 H -4.28072200 -3.24024400 -2.73681600 C -6.41618200 -3.29676300 -1.55617300 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67504100 0.32558400 -4.19908100 H -4.32846700 -0.45895800 -4.73196400 C -4.00287800 1.60210800 -4.27816300 H -3.71366500 1.93790800 -3.27275000 C -2.74062400 1.49902500 -5.16971300 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51075900 2.08945200 -4.51447500 C -1.49847400 3.42166700 -4.07842400 H -2.38756700 4.03341000 -4.21239700 C -0.36748000 3.95588800 -3.46702900 H -0.35170600 4.98713400 -3.12237000 C 0.77145000 3.16425500 -3.30762900 H 1.65738000 3.58799400 -2.84079000 C -0.36828700 1.30825400 -4.34370100 H -0.37381200 0.26615100 -4.65919800 C 0.77397100 1.84810700 -3.75008500 H 1.66419700 1.23787700 -3.64145900 C -4.97937100 2.65728500 -4.79088900 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49417400 -0.56244900 3.31067300 H -3.61562900 -0.22800300 3.85676400 C -4.91988000 0.12659600 2.17380000 H -4.40035000 1.01871000 1.82948200 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03174000 -0.32416800 1.47458800 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16869900 1.36863700 5.51628900 H 0.08844900 2.09441500 4.69110300 C 1.47934100 1.66107000 6.27809700 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66535700 1.90669100 5.32942900 H 2.75130800 1.07082100 4.62059300 H 3.58057300 1.89415900 5.93174700 C 2.60506500 3.23180900 4.56781400 H 2.57254600 4.07594500 5.26377800 H 1.73152200 3.31050900 3.91383500 H 3.49106200 3.34799000 3.93710400 C 0.24959400 -0.01394200 4.88585100 O 0.79357900 -0.24340900 3.82948100 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80656200 -7.27817700 2.35356200 H 0.64313400 -7.70472600 1.35668800 C 1.70932000 -6.03585100 2.24075300 H 1.91904900 -5.66990900 3.25779300 H 1.12171200 -5.25113500 1.75288200 C 3.00424800 -6.24544200 1.50579200 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049600 1.04596500 H 6.05475200 -7.19981400 1.14289300 C 4.67139500 -6.14959900 -0.08218000 C 3.32401000 -5.79452100 0.17108800 C 2.61220200 -5.10234100 -0.82484500 H 1.57087200 -4.82804400 -0.66495700 C 3.25015400 -4.77713900 -2.01522000 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59695300 -5.14916600 -2.24610200 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41012200 -0.23981700 -0.36346100 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42341500 0.87369700 -0.05114400 O 8.62574800 1.69004900 0.83039100 N 7.32527600 0.92900900 -0.85383500 H 6.69493900 1.70561600 -0.72548500 H 7.17382400 0.29277500 -1.61979600 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80151100 7.56352400 0.04080500 Mg 1.68660400 8.83722000 1.92397200 C 5.48389900 -3.18919800 1.50890800 H 4.84936500 -3.77408200 2.18452900 H 6.07901000 -2.49143500 2.10956700 H 6.17358800 -3.88381800 1.01691900 C 5.56330200 -1.83067600 -0.58744200 H 6.36924300 -1.27480400 -0.10181700 H 5.03930300 -1.13177100 -1.25205400 H 6.00732100 -2.61982700 -1.20445900 C 3.12006000 1.43070000 -0.57151000 H 2.56766300 1.46664600 -1.51457400 H 4.10889400 1.00963600 -0.78669900 H 3.25327900 2.46876100 -0.24960400 C -1.32340700 -2.90005400 -0.83887400 H -2.24692000 -2.62317700 -1.35369300 H -1.59062300 -3.15366800 0.19318200 H -0.91349200 -3.80555100 -1.29540300 C -0.82651600 3.28826200 -0.33682600 H 0.12184700 3.63964300 -0.74971100 H -0.79801100 3.45245600 0.74276600 H -1.60629700 3.93499500 -0.75538200 C 0.95798400 1.11715700 0.70623500 H 0.54088600 0.67690800 1.61924000 H 0.95167000 2.20269700 0.85062500 O -0.10359300 4.80741600 2.35356500 P -0.26321100 6.13510600 1.71632100 O -1.78639900 6.61159300 1.46039400 O 0.51760200 7.34553300 2.44961000 O 0.38968200 6.13900700 0.21068900 P 0.44316400 7.44418000 -0.80453300 O 1.04346000 7.02660000 -2.08812500 O 1.24032300 8.55268700 0.04492000 O -1.10348500 7.91159700 -0.88383000 C 0.03871700 0.81730100 -0.53054700 H -1.43840500 1.78109200 -1.74427000 C -1.13049400 1.83967000 -0.68973000 C -2.24347000 1.23852800 0.17361700 H -3.23132300 1.62522300 -0.08995700 H -2.05518600 1.46954200 1.22963300 C -2.11741400 -0.25973700 -0.08219200 H -2.72071700 -0.56903100 -0.95628500 H -2.44334300 -0.92444300 0.72963600 C -0.68897600 -0.49277500 -0.45345600 H 0.66789400 0.83053500 -1.42460500 C -0.29085000 -1.79050800 -0.85273000 C 0.97208600 -2.09257800 -1.32122600 H 1.04549200 -3.03012500 -1.87015200 H 4.01412000 -3.19447600 -0.01986400 C 2.25183900 -1.38143000 -1.10793600 H 2.27016900 -0.52651700 -1.80353500 H 3.05040700 -2.04344200 -1.44826500 C 2.45514200 -0.90062900 0.35543500 H 1.59717500 -1.27924100 0.92099600 C 2.41053900 0.64162200 0.54075600 C 3.21138700 0.82505200 1.84330400 H 2.57716500 0.53737800 2.68538000 H 3.52402000 1.86303800 1.99355200 C 4.37677400 -0.15964000 1.71582500 H 4.86956700 -0.34316800 2.67505800 H 5.14090300 0.22880400 1.03164100 C 3.71089900 -1.42974100 1.15183200 H 3.28517200 -1.96229900 2.01335900 C 4.64247700 -2.44317600 0.46796200 H -1.90258300 1.56487600 5.98264000 H -0.22464600 -0.83206200 5.47333600 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: intermediate G/H N -2.57750300 -5.26500500 -4.39170600 H -2.02048900 -6.10870100 -4.37700000 C -1.79600600 -4.04278400 -4.49734900 H -1.68068100 -3.49475600 -3.54828100 C -0.41436600 -4.34750200 -5.08228700 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55401200 -3.15495100 -5.46168900 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21342600 -1.33565200 -3.17937000 H -7.27322700 -1.15794400 -2.95961900 C -5.61283100 -2.06585000 -1.95557900 H -5.59407400 -1.35999400 -1.12640100 O -4.26175900 -2.41443600 -2.24257100 H -4.28070300 -3.24025800 -2.73679300 C -6.41617400 -3.29676500 -1.55616500 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67517500 0.32565500 -4.19907400 H -4.32846700 -0.45895800 -4.73196400 C -4.00214900 1.60173500 -4.27812400 H -3.71424800 1.93894000 -3.27426900 C -2.74061600 1.49883400 -5.16968000 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51075900 2.08945200 -4.51447500 C -1.49847400 3.42166700 -4.07842400 H -2.38756700 4.03341000 -4.21239700 C -0.36748000 3.95588800 -3.46702900 H -0.35170600 4.98713400 -3.12237000 C 0.77145000 3.16425500 -3.30762900 H 1.65738000 3.58799400 -2.84079000 C -0.36828700 1.30825400 -4.34370100 H -0.37381200 0.26615100 -4.65919800 C 0.77397100 1.84810700 -3.75008500 H 1.66419700 1.23787700 -3.64145900 C -4.97952400 2.65715200 -4.79087300 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49456500 -0.56207900 3.31104300 H -3.61562900 -0.22800300 3.85676400 C -4.91916000 0.12539900 2.17176500 H -4.40093500 1.01890100 1.83264600 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03196700 -0.32394600 1.47481400 H -6.35096800 0.20135200 0.58074000 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16870700 1.36863600 5.51629400 H 0.08844900 2.09441500 4.69110300 C 1.47940600 1.66101800 6.27816500 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66551000 1.90699400 5.32910200 H 2.75124300 1.07054600 4.62096500 H 3.58049100 1.89404800 5.93186900 C 2.60509800 3.23182400 4.56776100 H 2.57254600 4.07594500 5.26377800 H 1.73147800 3.31051800 3.91395200 H 3.49106200 3.34799000 3.93710400 C 0.24945800 -0.01364100 4.88571600 O 0.79371900 -0.24358000 3.82967700 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80656400 -7.27817900 2.35355500 H 0.64313400 -7.70472600 1.35668800 C 1.70931900 -6.03587300 2.24071900 H 1.91904300 -5.66991200 3.25779500 H 1.12171000 -5.25106800 1.75289300 C 3.00425200 -6.24543600 1.50579700 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049600 1.04596500 H 6.05475200 -7.19981400 1.14289300 C 4.67139500 -6.14959900 -0.08218000 C 3.32394300 -5.79472200 0.17099500 C 2.61233700 -5.10166500 -0.82512500 H 1.57083500 -4.82906500 -0.66446800 C 3.25016700 -4.77710300 -2.01520300 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59695300 -5.14916600 -2.24610200 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41013400 -0.23980100 -0.36347700 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42345100 0.87376000 -0.05118700 O 8.62571500 1.69001200 0.83043100 N 7.32532700 0.92893400 -0.85364600 H 6.69502000 1.70566400 -0.72569000 H 7.17400900 0.29295200 -1.61997200 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80173500 7.56350400 0.04044700 Mg 1.68614000 8.83704900 1.92382500 C 4.96773700 -2.69361200 2.58546700 H 4.38191500 -2.82680500 3.50111100 H 5.72015000 -1.91949800 2.77263900 H 5.49165200 -3.63267100 2.37898500 C 4.91373000 -2.18697900 0.12641200 H 5.74898200 -1.49408800 0.28095400 H 4.33056200 -1.82616700 -0.72804600 H 5.32557900 -3.16363700 -0.14904000 C 2.70107800 1.04017300 -0.81656000 H 2.09725200 0.67719600 -1.65093400 H 3.67862300 0.54919900 -0.87305900 H 2.84290200 2.11787500 -0.94269200 C -1.22204400 -2.21714100 2.28031600 H -2.12582200 -1.70080900 2.60721200 H -0.58950300 -2.46623600 3.13626100 H -1.52823000 -3.16011100 1.80583800 C -2.18467100 2.57455900 0.12598500 H -1.43195900 3.33393700 0.36150800 H -2.52425300 2.15311800 1.07989900 H -3.04720200 3.07077600 -0.33277600 C 0.61381600 1.45009700 0.51979500 H 0.27646400 1.60403600 1.55361600 H 0.75155500 2.45593200 0.10285500 O -0.12890100 4.78634900 2.31444800 P -0.26207400 6.13508900 1.71550300 O -1.77826400 6.64167300 1.47247900 O 0.54121100 7.32331100 2.46052800 O 0.38671000 6.14160600 0.20729500 P 0.44313100 7.44449300 -0.80353400 O 1.05713300 7.04215000 -2.08484800 O 1.23076800 8.55767700 0.05367600 O -1.10464100 7.90877100 -0.89010400 C -0.46290500 0.69628700 -0.25700100 H -1.32252200 2.00666200 -1.74494700 C -1.64951800 1.50509700 -0.82903600 C -2.69388200 0.40089000 -1.15851100 H -2.65509100 0.12680900 -2.21892900 H -3.71513300 0.74390300 -0.95409600 C -2.34031800 -0.84914100 -0.30733800 H -1.97918600 -1.66250700 -0.94531500 H -3.18803600 -1.23336300 0.26773700 C -1.18835900 -0.33641000 0.60342000 H -0.02210700 0.20084100 -1.13168500 C -0.45148100 -1.42596900 1.27126900 C 0.85624100 -1.82224000 1.05071500 H 1.22012100 -2.61782100 1.69552300 H 3.37686700 -3.15635200 1.25798800 C 1.66768700 -1.70066200 -0.27317600 H 1.12179000 -1.35275300 -1.14137600 H 2.23522300 -2.61250100 -0.43460300 C 2.10024500 -0.75870600 0.73108400 C 1.99859100 0.77403700 0.52952600 C 2.87566900 1.31202500 1.67434900 H 2.26913300 1.35375000 2.58370200 H 3.23622400 2.32276500 1.46128400 C 3.99050100 0.27780500 1.84665700 H 4.49590600 0.36355400 2.81285300 H 4.75529800 0.38262900 1.06938800 C 3.24298000 -1.06363900 1.72234000 H 2.75478100 -1.22151400 2.69449200 C 4.07472400 -2.31566400 1.40149000 H -1.90258300 1.56487600 5.98264000 H -0.22471300 -0.83205000 5.47330000 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 H -1.66918000 0.20746100 1.43486700 Title: intermediate I N -2.57750300 -5.26500500 -4.39170600 H -2.02048900 -6.10870100 -4.37700000 C -1.79600600 -4.04278400 -4.49734900 H -1.68068100 -3.49475600 -3.54828100 C -0.41436600 -4.34750200 -5.08228700 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55401200 -3.15495100 -5.46168900 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21340800 -1.33564600 -3.17937500 H -7.27322700 -1.15794400 -2.95961900 C -5.61288600 -2.06572500 -1.95568400 H -5.59397300 -1.36012800 -1.12625900 O -4.26176200 -2.41446900 -2.24254300 H -4.28070300 -3.24025800 -2.73679300 C -6.41618100 -3.29676200 -1.55616800 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67510600 0.32561800 -4.19908200 H -4.32846700 -0.45895800 -4.73196400 C -4.00244400 1.60165500 -4.27800900 H -3.71381400 1.93897900 -3.27412900 C -2.74064500 1.49894200 -5.16969400 H -2.91912800 1.98361100 -6.13610600 H -2.55129600 0.44054800 -5.37127400 C -1.51070600 2.08939900 -4.51445200 C -1.49848100 3.42165500 -4.07842100 H -2.38757000 4.03340700 -4.21238800 C -0.36747700 3.95590700 -3.46701700 H -0.35171700 4.98711500 -3.12237600 C 0.77145400 3.16425900 -3.30763700 H 1.65738400 3.58799800 -2.84080100 C -0.36829300 1.30830000 -4.34369100 H -0.37382800 0.26614900 -4.65919100 C 0.77396400 1.84808700 -3.75006700 H 1.66420300 1.23787500 -3.64142100 C -4.97951700 2.65715700 -4.79087600 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49449300 -0.56214600 3.31097600 H -3.61562900 -0.22800300 3.85676400 C -4.91868400 0.12522800 2.17204100 H -4.40142600 1.01919300 1.83196900 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03205700 -0.32386400 1.47490000 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16874000 1.36863000 5.51631200 H 0.08844900 2.09441500 4.69110300 C 1.47940200 1.66102100 6.27816100 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66531700 1.90702500 5.32902900 H 2.75149900 1.07053600 4.62076200 H 3.58046100 1.89400700 5.93191300 C 2.60510200 3.23181400 4.56781300 H 2.57254500 4.07594400 5.26378000 H 1.73152000 3.31050900 3.91383500 H 3.49106200 3.34798900 3.93710400 C 0.24949800 -0.01351000 4.88570800 O 0.79367000 -0.24379400 3.82960600 N -0.47535700 -6.88498900 2.92981800 H -0.35325700 -6.27721200 3.73566600 C 0.80656200 -7.27817700 2.35356200 H 0.64313400 -7.70472600 1.35668800 C 1.70932000 -6.03585100 2.24075300 H 1.91904900 -5.66990900 3.25779300 H 1.12171200 -5.25113500 1.75288200 C 3.00424800 -6.24544200 1.50579200 C 4.14396800 -6.83049000 1.99063700 H 4.32481100 -7.28999500 2.95294600 N 5.14389600 -6.78049600 1.04596500 H 6.05475200 -7.19981400 1.14289300 C 4.67139500 -6.14959900 -0.08218000 C 3.32393000 -5.79476100 0.17097700 C 2.61208000 -5.10247300 -0.82539700 H 1.57120000 -4.82811500 -0.66413900 C 3.25024700 -4.77686500 -2.01509400 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59695300 -5.14916600 -2.24610200 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41013800 -0.23979700 -0.36348200 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42347100 0.87380900 -0.05121200 O 8.62570500 1.69000100 0.83044400 N 7.32517600 0.92874800 -0.85343300 H 6.69486100 1.70554700 -0.72569400 H 7.17413100 0.29304800 -1.62010700 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80152200 7.56349100 0.04089400 Mg 1.68647000 8.83719900 1.92406900 C 4.59403000 -2.73795800 2.43099200 H 4.07223000 -2.81945200 3.39047600 H 5.39294400 -1.99626800 2.53918600 H 5.05605800 -3.70658800 2.21179700 C 4.38245800 -2.23054900 -0.02582600 H 5.14152300 -1.44108400 0.02596700 H 3.70404100 -2.01102700 -0.85854500 H 4.88912700 -3.17163500 -0.26113800 C 2.65140300 1.10812000 -0.74560100 H 2.13187300 0.76333900 -1.63741000 H 3.62677500 0.61312300 -0.70527000 H 2.80871300 2.18773300 -0.83206800 C -1.35800300 -2.65878500 0.02961800 H -2.25224000 -2.69351700 -0.60358700 H -1.68061600 -2.61115100 1.07396400 H -0.78618200 -3.57888800 -0.12362300 C -1.58767200 3.58867000 -0.30664200 H -0.69416000 4.11547000 -0.65245300 H -1.57873700 3.61263500 0.78801400 H -2.45912500 4.16156700 -0.65565400 C 0.50025000 1.65815900 0.52968600 H 0.07317200 1.64623100 1.54096700 H 0.77460800 2.70386300 0.34130800 O -0.10369100 4.79697400 2.33239400 P -0.26303300 6.13523500 1.71582300 O -1.78045600 6.62328800 1.46753500 O 0.52786000 7.33711300 2.45567300 O 0.39617800 6.14329600 0.21150900 P 0.44323000 7.44408900 -0.80439600 O 1.04817700 7.02970400 -2.08691900 O 1.23788100 8.55614900 0.04654800 O -1.10279800 7.90963300 -0.88453200 C -0.53143900 1.17891500 -0.48554700 H -1.68321300 2.23246300 -1.94648600 C -1.68544500 2.17356700 -0.85690600 C -2.97205200 1.45769100 -0.44259700 H -3.85855100 1.78874300 -0.99467700 H -3.14440700 1.66149400 0.61990400 C -2.65682500 -0.02128300 -0.63776300 H -2.63161900 -0.27530700 -1.70883100 H -3.37469300 -0.69133300 -0.15363500 C -1.24372400 -0.11342300 -0.02644600 H -0.01026100 0.99165800 -1.42615900 C -0.55773500 -1.42740900 -0.34247400 C 0.99650700 -1.60035900 0.07956400 H 1.22231900 -2.61880500 0.37415800 H 2.92230700 -3.18768600 1.20582900 C 0.43110200 -1.53865300 -1.39214700 H 0.58694900 -2.48628000 -1.90121900 H 0.71642600 -0.67174700 -1.97301800 C 1.79274200 -0.62903200 0.69576700 C 1.82752000 0.87107700 0.55364000 C 2.69697300 1.31874800 1.74905100 H 2.04816100 1.43661000 2.61917500 H 3.17145000 2.28294400 1.54614500 C 3.68249000 0.17675100 1.98612000 H 4.06104300 0.15375400 3.01087400 H 4.55261100 0.24802500 1.32414200 C 2.85215000 -1.07909000 1.66297200 H 2.23994800 -1.29525700 2.55886700 C 3.63449600 -2.35910300 1.30170000 H -1.90258300 1.56487600 5.98264000 H -0.22472300 -0.83204800 5.47329400 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 H -1.36651900 -0.07378300 1.06757400 Title: TS A_B N -2.57725700 -5.26515700 -4.39165000 H -2.02048900 -6.10870100 -4.37700000 C -1.79694000 -4.04042800 -4.49857600 H -1.67958200 -3.49765100 -3.54665200 C -0.41436800 -4.34737400 -5.08236000 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55420400 -3.15503600 -5.46161700 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21340800 -1.33564600 -3.17937500 H -7.27322700 -1.15794400 -2.95961900 C -5.61288600 -2.06572500 -1.95568400 H -5.59397300 -1.36012800 -1.12625900 O -4.26176200 -2.41446900 -2.24254300 H -4.28070300 -3.24025800 -2.73679300 C -6.41618100 -3.29676200 -1.55616800 H -6.46076000 -4.00356100 -2.39017100 H -7.44337300 -3.02943900 -1.29075600 H -5.95419300 -3.77302200 -0.68695800 C -5.61000200 0.08827800 -3.24569900 O -5.96979900 0.95742100 -2.45884300 N -4.67510300 0.32561600 -4.19908200 H -4.32846700 -0.45895800 -4.73196400 C -4.00245800 1.60177600 -4.27805300 H -3.71379500 1.93889300 -3.27455700 C -2.74064300 1.49890500 -5.16965700 H -2.91912200 1.98360300 -6.13611100 H -2.55130200 0.44054400 -5.37126000 C -1.51077900 2.08939500 -4.51460400 C -1.49847100 3.42167000 -4.07843200 H -2.38756400 4.03341400 -4.21239900 C -0.36745400 3.95591100 -3.46709800 H -0.35170900 4.98713100 -3.12236400 C 0.77160900 3.16419300 -3.30744600 H 1.65735400 3.58797000 -2.84071900 C -0.36811300 1.30829300 -4.34357900 H -0.37377400 0.26616800 -4.65925600 C 0.77370800 1.84832700 -3.75018800 H 1.66402700 1.23766900 -3.64145300 C -4.97954500 2.65713700 -4.79086200 O -4.93545500 3.82125300 -4.47445300 N -8.71861400 -4.09128400 5.27815700 H -8.73986900 -4.91523700 4.70261500 C -8.05886800 -2.90811900 4.79195000 H -7.45299300 -2.43288600 5.57818800 C -7.14093300 -3.28796700 3.62127100 H -7.75181300 -3.71689800 2.81505500 H -6.47150700 -4.07613600 3.97967600 C -6.34312100 -2.11928400 3.08447100 C -5.20306700 -1.67472700 3.76044400 H -4.87575700 -2.19680300 4.65713200 C -4.49453700 -0.56210300 3.31101800 H -3.61562900 -0.22800300 3.85676400 C -4.91818200 0.12456800 2.17106700 H -4.40187100 1.01986900 1.83323200 C -6.73639100 -1.43998800 1.92568900 H -7.61760700 -1.77530200 1.38147900 C -6.03217000 -0.32375700 1.47501200 H -6.35096300 0.20135900 0.58073600 C -9.07286200 -1.87904400 4.32375500 O -9.10861300 -0.73524500 4.70331600 N -0.97891100 1.50052200 6.37178700 H -0.90958400 1.34703800 7.36208300 C 0.16862300 1.36865200 5.51624600 H 0.08844900 2.09441500 4.69110300 C 1.47936700 1.66104900 6.27812300 H 1.28822500 2.58568400 6.83953900 C 1.82264100 0.54517500 7.27354400 H 2.64479900 0.85942900 7.92067500 H 2.14992500 -0.35904800 6.74728100 H 0.98310200 0.27047800 7.91870700 C 2.66564600 1.90685800 5.32926300 H 2.75121000 1.07073100 4.62065400 H 3.58048500 1.89404500 5.93187900 C 2.60502000 3.23180500 4.56781200 H 2.57254600 4.07594500 5.26377800 H 1.73152200 3.31050900 3.91383500 H 3.49106200 3.34799000 3.93710400 C 0.24947000 -0.01393300 4.88578500 O 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0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41014000 -0.23979500 -0.36348400 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42338500 0.87370300 -0.05110200 O 8.62570100 1.68999600 0.83045000 N 7.32579100 0.92937800 -0.85425700 H 6.69508300 1.70552000 -0.72541600 H 7.17368800 0.29271300 -1.61960400 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80155300 7.56349000 0.04086000 Mg 1.68642400 8.83714600 1.92408400 C 2.76416800 -2.59275600 2.43998600 H 1.84751800 -2.19022700 2.87675300 H 3.55267800 -2.52294300 3.20260500 H 2.65458800 -3.64465000 2.16994700 C 4.41714700 -2.37038100 0.54304400 H 5.28775400 -2.20988200 1.19216500 H 4.63514600 -1.88703500 -0.41118300 H 4.29695800 -3.44381500 0.38757200 C 3.44748200 2.38911500 -0.95369400 H 2.71656700 2.27435600 -1.75525600 H 4.33062700 1.79812200 -1.22991100 H 3.74044300 3.44311800 -0.91965000 C -0.38835300 -2.50072000 0.50272600 H -1.47616500 -2.50938700 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-0.40346700 -0.90531100 H 0.07494900 0.26058000 -1.58509500 C 0.22312300 -1.45381100 -0.39143600 C 1.67051700 -1.56314200 -0.70490400 H 2.24142300 -1.94084300 0.45119800 H 2.01133900 -2.46228700 -1.22755900 C 2.41498000 -0.28198000 -0.91413700 H 1.89427600 0.30193600 -1.67750300 H 3.42768800 -0.45248000 -1.28802400 C 2.38557200 0.48760000 0.41822900 H 1.34829100 0.48167400 0.75281200 C 2.89088000 1.95725400 0.40765900 C 4.06144600 1.93873700 1.42757800 H 3.68174700 2.18046700 2.42271200 H 4.84580800 2.66452600 1.18746600 C 4.56256100 0.48827000 1.44487200 H 5.21269700 0.27021200 2.29876100 H 5.12517500 0.25670300 0.53210300 C 3.22901600 -0.26920000 1.47340000 H 2.74728500 -0.08369500 2.44168300 C 3.23089000 -1.77065700 1.26142600 H -1.90258300 1.56487600 5.98264000 H -0.22470800 -0.83205000 5.47330200 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: TS B_C N -2.57725700 -5.26515700 -4.39165000 H -2.02048900 -6.10870100 -4.37700000 C -1.79694000 -4.04042800 -4.49857600 H -1.67958200 -3.49765100 -3.54665200 C -0.41436800 -4.34737400 -5.08236000 H -0.53635800 -4.87715800 -6.03718400 H 0.12221700 -5.00304700 -4.39158800 C 0.41294500 -3.08213100 -5.24759100 O 1.05539100 -2.62399200 -4.31972800 N 0.33622500 -2.47443300 -6.46490400 H 0.89120600 -1.64335100 -6.61405500 H -0.07288300 -2.92790100 -7.26616100 C -2.55420400 -3.15503600 -5.46161700 O -2.96269600 -2.05096500 -5.18394600 N -6.11082900 -2.18078500 -4.34179600 H -5.15035100 -2.29358200 -4.64500500 C -6.21340800 -1.33564600 -3.17937500 H -7.27322700 -1.15794400 -2.95961900 C -5.61288600 -2.06572500 -1.95568400 H -5.59397300 -1.36012800 -1.12625900 O -4.26176200 -2.41446900 -2.24254300 H 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3.25012000 -4.77724300 -2.01526600 H 2.71052400 -4.21963800 -2.77725000 C 5.31898500 -5.84191100 -1.28743200 H 6.35206900 -6.12917000 -1.46094500 C 4.59695300 -5.14916600 -2.24610200 H 5.07136600 -4.88295400 -3.18526900 C 1.50951900 -8.32807300 3.19205700 O 1.93677800 -9.37775900 2.78085700 N 11.28100400 -0.95284900 -1.75218300 H 10.99715000 -1.87242700 -1.43165600 C 10.20516200 0.02513100 -1.64709500 H 9.51546500 0.02350400 -2.50878200 C 9.41014000 -0.23979500 -0.36348400 H 10.09578100 -0.30632900 0.48590000 H 8.89261000 -1.20080100 -0.46337500 C 8.42339000 0.87370900 -0.05110800 O 8.62570100 1.68999600 0.83045000 N 7.32579200 0.92936900 -0.85424900 H 6.69507200 1.70550900 -0.72540500 H 7.17374200 0.29271300 -1.61968700 C 10.81963100 1.41024600 -1.58771800 O 10.39208300 2.34069900 -2.22438900 Mg -2.80155000 7.56348900 0.04086300 Mg 1.68642700 8.83715200 1.92408300 C 5.76661300 -2.93645400 1.40579600 H 5.46254500 -3.28513700 2.39850500 H 6.56688300 -2.19762500 1.53699200 H 6.17824600 -3.79159100 0.85920900 C 5.04088600 -1.92368900 -0.76196500 H 5.82830200 -1.16669500 -0.69704900 H 4.23036600 -1.51809900 -1.37648500 H 5.44767900 -2.79274800 -1.28609000 C 3.43206200 1.27655700 -0.68799400 H 2.75619300 0.99479600 -1.50172500 H 4.37819400 0.75440000 -0.85924600 H 3.61297200 2.35451900 -0.77415500 C -1.86487000 -1.79064100 1.09451500 H -2.71261200 -2.09152900 0.47092400 H -2.21976200 -1.01321500 1.77756700 H -1.55630900 -2.64895700 1.69504700 C -1.30741000 1.80386100 1.75685400 H -1.16453400 2.80150200 2.19859100 H -0.74923100 1.07780300 2.35765800 H -2.36981900 1.54929200 1.78953000 C 1.63500400 1.81395100 1.02886000 H 1.27038600 1.53987000 2.02518000 H 1.95407300 2.86859000 1.11000500 O -0.12518500 4.78519800 2.31703300 P -0.26297400 6.13527600 1.71584800 O -1.78175400 6.62941100 1.47129300 O 0.53514000 7.32284600 2.45999600 O 0.38764300 6.13964400 0.20957100 P 0.44323500 7.44407900 -0.80439300 O 1.05289000 7.03623200 -2.08579700 O 1.23080500 8.55450300 0.05307600 O -1.10518400 7.90539200 -0.88781700 C 0.51921400 1.84314900 0.03559300 H 0.78951400 2.00098400 -1.00781600 C -0.81013300 1.85098100 0.34085400 C -1.84781500 1.92245700 -0.77227800 H -1.39493400 2.30022800 -1.69226200 H -2.69939700 2.55775600 -0.51246500 C -2.23469900 0.44379600 -0.92247900 H -2.61056700 0.16387400 -1.91675100 H -2.98179200 0.14743700 -0.18173500 C -0.91255700 -0.22527100 -0.66104700 H -0.16290500 -0.05487500 -1.42841800 C -0.70945800 -1.28945200 0.26107100 C 0.55052400 -1.80073300 0.41310200 H 0.66966800 -2.60002300 1.14794300 H 3.84182200 -3.13673200 0.53149200 C 1.82187900 -1.31254200 -0.17290000 H 1.66346400 -0.66897900 -1.03970500 H 2.38840700 -2.18128900 -0.52290000 C 2.60247300 -0.56299900 0.95752000 H 1.94864000 -0.55451500 1.83538900 C 2.87533000 0.95601700 0.70282800 C 3.96267900 1.22348600 1.76095700 H 3.47758700 1.30613300 2.73930400 H 4.49522600 2.16427200 1.57873200 C 4.87618800 -0.00339400 1.73594400 H 5.43615100 -0.11457200 2.66844100 H 5.61891400 0.09420600 0.93781200 C 3.94038100 -1.20749600 1.46978100 H 3.70173900 -1.66587000 2.43904900 C 4.58369900 -2.33419300 0.64030300 H -1.90258300 1.56487600 5.98264000 H -0.22470800 -0.83205000 5.47330200 H -9.46459800 -3.99784500 5.94594600 H -9.81309600 -2.26680900 3.58234300 H -1.03497000 -7.68278000 3.21489900 H 1.61649200 -8.05217000 4.27153900 H 11.62197800 -1.03516200 -2.70305300 H 11.68788000 1.51292500 -0.90163400 H -6.66117200 -1.82396100 -5.11078100 H -5.79645500 2.27452800 -5.44306200 H -3.23384400 -5.26749900 -3.62418000 H -2.75450500 -3.60961600 -6.45626300 Title: TS C_D N -3.15960903 2.36156348 0.00000000 H -2.60259203 1.51786848 0.01470400 C -2.37811203 3.58378448 -0.10564300 H -2.26278703 4.13181248 0.84342500 C -0.99647203 3.27906648 -0.69058100 H -1.11846403 2.74941048 -1.64547800 H -0.45988903 2.62352148 0.00011800 C -0.16916103 4.54443748 -0.85588500 O 0.47328497 5.00257648 0.07197800 N -0.24588103 5.15213548 -2.07319800 H 0.30909997 5.98321748 -2.22234900 H 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