3 KCN C 0.00000000 0.00000000 -1.37711500 N 0.00000000 0.00000000 -2.56088800 K 0.00000000 0.00000000 1.37836300 13 THF C 1.18249800 -0.46316500 0.00000000 O 0.00000100 -1.25940900 0.00000000 C -1.18249700 -0.46316600 -0.00000100 C -0.77359300 1.02637000 0.00000100 C 0.77359200 1.02637100 0.00000000 H 1.79698800 -0.71810900 0.89562900 H 1.79698800 -0.71810800 -0.89562900 H -1.79698700 -0.71811000 -0.89563000 H -1.79698800 -0.71811100 0.89562800 H -1.17724000 1.54731100 -0.89034000 H -1.17723900 1.54730900 0.89034300 H 1.17723700 1.54731100 -0.89034200 H 1.17723800 1.54731100 0.89034200 6 K2CO3 C -0.00001100 0.82693000 -0.00000300 O 0.00001700 -0.51144900 -0.00001000 O -1.13050900 1.45406200 -0.01963400 O 1.13045800 1.45411200 0.01963600 K -2.52406500 -0.63514600 0.00370500 K 2.52408300 -0.63513700 -0.00370100 6 KHCO3 H -1.18711800 1.80658800 0.00001300 C -1.21348700 -0.15567300 -0.00000100 O -0.49891700 1.11066000 0.00000700 O -0.42109200 -1.13660100 -0.00000800 O -2.44908400 -0.08273900 0.00000100 K 1.86425200 -0.00016300 -0.00000100 6 KOSO2F S -0.87830100 -0.15345500 0.00000300 O -0.04916600 -0.23106100 -1.24432300 O -2.15677100 -0.88133300 0.00001900 F -1.34687400 1.45977100 -0.00002800 O -0.04916300 -0.23100900 1.24433000 K 2.32713000 0.00339800 0.00000000 3 HCN C 0.00000000 0.00000000 -0.50524400 N 0.00000000 0.00000000 0.66135800 H 0.00000000 0.00000000 -1.59804100 29 2-methoxy-4-propylphenyl sulfurofluoridate C -0.55299900 -0.50374500 -0.74829000 C 0.03293500 0.77012800 -0.53790000 C 1.43809300 0.85038300 -0.48421500 C 2.24189800 -0.30077700 -0.63463100 C 1.62356700 -1.55282900 -0.83390200 C 0.22495200 -1.65394700 -0.88398900 H 1.92316600 1.82443300 -0.32723800 H 2.24016100 -2.45706500 -0.95151400 H -0.27866800 -2.61955400 -1.04018200 C 3.74492300 -0.19047100 -0.51703100 H 4.22328700 -0.99053300 -1.12142800 H 4.08236900 0.77920900 -0.94218600 C 4.24272800 -0.29724200 0.93829000 H 3.89709600 -1.26391100 1.36637600 H 3.75394000 0.49683400 1.54480500 C 5.76215300 -0.18536900 1.05792900 H 6.09352300 -0.26494700 2.11381900 H 6.27347900 -0.98795700 0.48500400 H 6.12844300 0.78655000 0.66411300 O -0.82320200 1.80479700 -0.40193000 C -0.29615800 3.10182300 -0.12635600 H 0.35173300 3.46359000 -0.95377600 H -1.17085100 3.77129200 -0.02974200 H 0.28082800 3.11389500 0.82352800 O -1.95012000 -0.60850600 -0.88728400 S -2.89057200 -0.53719900 0.46627000 O -2.08569400 -0.53001400 1.68279600 O -4.02497700 -1.42003900 0.23655000 F -3.47221700 0.97174800 0.27640000 33 2,6-dimethoxy-4-propylphenyl sulfurofluoridate C -0.57369800 0.00281700 -0.66209800 C 0.11653700 1.23649700 -0.61459800 C 1.52433500 1.22363900 -0.55625800 C 2.22066900 -0.00240700 -0.52882500 C 1.51777700 -1.22441200 -0.55416800 C 0.10864100 -1.23458000 -0.60894500 H 2.08907100 2.16540800 -0.52984000 H 2.07878400 -2.16838800 -0.52689100 C 3.72820400 -0.00621800 -0.40297800 H 4.14202900 -0.90178000 -0.91394300 H 4.14703100 0.88238800 -0.92201400 C 4.20857700 -0.00075700 1.06205100 H 3.78146100 -0.88528300 1.58387700 H 3.78563600 0.89038900 1.57595600 C 5.73152000 -0.00369700 1.18943000 H 6.05036000 0.00033000 2.25214800 H 6.17603100 -0.90155100 0.70967200 H 6.18011200 0.88779600 0.70167400 O -0.66268200 2.34065800 -0.63519600 C -0.03415900 3.61952500 -0.55552300 H 0.63805500 3.79949100 -1.42213700 H -0.85161600 4.36412800 -0.57098300 H 0.54433000 3.73265600 0.38673700 O -1.96575800 0.01851000 -0.79014400 S -2.86299700 0.14723200 0.59383800 O -4.14029600 0.72730100 0.20732500 O -2.06028200 0.59071600 1.72839500 F -3.14815800 -1.44386400 0.84321300 O -0.66967700 -2.33858600 -0.62464100 C -0.03945000 -3.61755400 -0.57211400 H 0.55437900 -3.74418600 0.35891200 H -0.85725500 -4.36193500 -0.58348500 H 0.61880300 -3.78631100 -1.45176500 26 2-methoxy-4-propylbenzonitrile C 1.70205200 -0.81387900 -0.02451900 C 1.19915500 0.51946300 0.08531600 C -0.17342500 0.71576700 0.32929900 C -1.05151200 -0.37880900 0.46568400 C -0.54284900 -1.69269400 0.35241000 C 0.81605500 -1.90803400 0.11190300 H -0.57483800 1.73471100 0.42064900 H -1.22248000 -2.55198400 0.45850400 C -2.52865700 -0.14057900 0.66810700 H -2.96053500 -0.97557700 1.25995700 H -2.68008900 0.78865600 1.25783900 C -3.29984900 -0.01969300 -0.66247300 H -3.13739700 -0.94491300 -1.25782500 H -2.85917900 0.80910600 -1.25902500 C -4.79595900 0.21785400 -0.46161100 H -5.32641300 0.30255000 -1.43238600 H -5.26533000 -0.61377600 0.10560000 H -4.98440100 1.15365900 0.10626000 O 2.10675000 1.50728700 -0.05429100 C 1.67385900 2.86567400 0.04031000 H 1.23479300 3.08473400 1.03725000 H 2.57871900 3.48465600 -0.10249200 H 0.93339200 3.11267000 -0.75045900 C 3.09258900 -1.02607600 -0.26655400 N 4.23507700 -1.22104800 -0.46637200 H 1.21545900 -2.92941400 0.02782500 30 2,6-dimethoxy-4-propylbenzonitrile C -1.59082000 -0.00000400 -0.03604600 C -0.88413300 -1.23412200 0.08873300 C 0.50015500 -1.22377800 0.33603600 C 1.18927200 0.00000800 0.46044600 C 0.50014500 1.22378700 0.33603500 C -0.88414400 1.23411900 0.08873400 H 1.05506700 -2.16600700 0.43691900 H 1.05504700 2.16602200 0.43691700 C 2.68658300 0.00001300 0.66331500 H 2.98181100 0.89318200 1.25414800 H 2.98181400 -0.89314500 1.25416000 C 3.46758600 0.00000600 -0.66695700 H 3.16276000 0.88804000 -1.26299700 H 3.16275600 -0.88803300 -1.26298900 C 4.98245200 0.00000400 -0.46566800 H 5.52012500 -0.00000100 -1.43617700 H 5.31523700 0.89482000 0.10201400 H 5.31523400 -0.89480900 0.10202200 O -1.63494300 -2.34754300 -0.04345600 C -1.00274700 -3.62379100 0.06339100 H -0.54286300 -3.76827400 1.06452900 H -1.80250900 -4.37352100 -0.08055200 H -0.22756900 -3.76109100 -0.72072500 O -1.63496300 2.34753400 -0.04345400 C -1.00277600 3.62378800 0.06338600 H -0.22760200 3.76109100 -0.72073300 H -1.80254500 4.37351000 -0.08055500 H -0.54288900 3.76827800 1.06452100 C -2.99210300 -0.00001000 -0.27952700 N -4.15163500 -0.00001600 -0.48092600 114 TS1’ P -0.15162400 1.77751200 0.27980800 C -1.86321400 2.29364400 0.73569000 C -2.18369100 3.56507500 1.26095700 C -2.89786200 1.35592500 0.48724700 C -3.51623900 3.93051900 1.50034200 H -1.38135600 4.28077400 1.49507800 C -4.23793400 1.74931500 0.71290900 C -4.54838200 3.02403400 1.20778500 H -3.74784600 4.92505900 1.91210900 H -5.04563100 1.02963400 0.50817000 H -5.59953000 3.30352600 1.37924400 C 0.24101100 2.90593600 -1.18249200 C 0.53649300 4.37963700 -0.85231700 C 1.33091500 2.30742400 -2.09241800 H -0.71626300 2.86993400 -1.75189800 C 0.71164700 5.20394400 -2.13969900 H 1.46861000 4.44538500 -0.24966900 H -0.27466800 4.81800200 -0.23756700 C 1.50111600 3.13941600 -3.37150800 H 2.29924200 2.27100800 -1.54653500 H 1.07608100 1.25949000 -2.34037500 C 1.79178500 4.61203700 -3.05447600 H 0.95381500 6.25662900 -1.87986300 H -0.25787800 5.22938900 -2.68708800 H 2.30988900 2.70540000 -3.99778900 H 0.56621500 3.07057300 -3.97356000 H 1.87331800 5.20441300 -3.99080600 H 2.78043300 4.68667200 -2.54670000 C 0.90938100 2.33893800 1.71442900 C 0.50669100 1.56946700 2.98784300 C 2.41088900 2.15980500 1.41335500 H 0.70646100 3.42247100 1.86875400 C 1.37770500 1.96754800 4.18859200 H 0.61877700 0.47969500 2.79205600 H -0.56557000 1.74328700 3.21867000 C 3.27464400 2.55879800 2.61952100 H 2.60749700 1.09676200 1.15295400 H 2.70347900 2.76025200 0.52854900 C 2.87175200 1.79381500 3.88596500 H 1.08741800 1.36584700 5.07639000 H 1.17740400 3.03158400 4.44943900 H 4.34622900 2.38459200 2.38356300 H 3.16473500 3.65235800 2.79997800 H 3.48497600 2.12341300 4.75160000 H 3.08940900 0.71193500 3.73881800 C -2.69268300 -0.07884000 0.04658400 C -2.83072700 -1.11224100 1.04277700 C -2.82165900 -0.43694900 -1.34021100 C -3.18713200 -2.41313300 0.64290000 C -3.16375100 -1.76303500 -1.67945500 C -3.39233000 -2.75408400 -0.70870900 H -3.32147300 -3.18173300 1.41977600 H -3.28460800 -2.02477500 -2.74316800 C -3.87960900 -4.13990500 -1.11556600 H -3.74368900 -4.21511300 -2.21662700 C -5.38531700 -4.28376400 -0.82245700 H -5.97593800 -3.49510100 -1.33253500 H -5.76271700 -5.27008700 -1.16524500 H -5.58629000 -4.20482500 0.26721500 C -3.07614500 -5.27730300 -0.46531200 H -1.99034300 -5.16098500 -0.65726000 H -3.22564200 -5.30548600 0.63469200 H -3.40158400 -6.25999400 -0.86552600 C -2.71775000 0.61899200 -2.43766100 H -2.35084300 1.54978100 -1.95959000 C -4.09862100 0.93172400 -3.04027600 H -4.53239100 0.03810500 -3.53640400 H -4.81395300 1.26832600 -2.26202100 H -4.01923400 1.73618100 -3.80107900 C -1.70090700 0.22753200 -3.52224900 H -1.54547900 1.06708000 -4.23141300 H -0.72177600 -0.03655000 -3.07171800 H -2.04711300 -0.64629100 -4.11326900 C -2.68708300 -0.79274500 2.52981800 H -2.29903100 0.24362900 2.60539000 C -1.66348500 -1.71295700 3.21499200 H -1.48032400 -1.37936800 4.25778700 H -2.02103100 -2.76320300 3.26106300 H -0.69818100 -1.70527200 2.67060000 C -4.04639700 -0.83531600 3.25007900 H -4.49057300 -1.85208900 3.20581100 H -3.92913700 -0.56496900 4.32036900 H -4.77196500 -0.12893800 2.79838200 Pd -0.26873700 -0.55517600 -0.17075800 C 1.66610700 -1.34120300 -0.27962600 C 2.42924500 -1.13981700 -1.46492600 C 2.37384400 -1.58368100 0.93199000 C 3.83668900 -1.13241000 -1.42893900 C 3.78126300 -1.58864200 0.96241200 C 4.51929500 -1.34880000 -0.21432700 H 4.41704200 -0.95422300 -2.34496700 H 4.31664400 -1.75737200 1.90725000 C 6.03046200 -1.39360600 -0.18667900 H 6.43810200 -0.70302900 -0.95632900 H 6.39562400 -1.02699500 0.79715200 C 6.59994500 -2.80518100 -0.43336000 H 6.18314700 -3.49883400 0.32978300 H 6.23018900 -3.17513200 -1.41504800 C 8.12737300 -2.84878100 -0.40002100 H 8.50960700 -3.87479100 -0.57998100 H 8.56825200 -2.18641300 -1.17523500 H 8.52024800 -2.51285000 0.58328900 O 1.70567300 -0.97343900 -2.60896900 C 2.39327500 -0.80086600 -3.84347700 H 1.61041600 -0.67940200 -4.61572700 H 3.03671800 0.10585600 -3.83703900 H 3.01710400 -1.68670300 -4.09382900 C 0.22228100 -2.43285000 -0.52192000 N 0.09781800 -3.59702100 -0.75840700 O 1.60066900 -1.80231800 2.03427500 C 2.22227700 -2.22122700 3.24478600 H 2.79006800 -3.16718700 3.10723000 H 2.90321700 -1.44420900 3.65451200 H 1.40149700 -2.39163100 3.96701500 117 TS2’ P 0.74722700 1.77995200 0.36974800 C -0.57039400 3.01054200 0.79766300 C -0.24898000 4.31199000 1.24286800 C -1.93243800 2.62949800 0.65841800 C -1.25407200 5.24141600 1.54556700 H 0.80740100 4.60609700 1.35003800 C -2.93201000 3.58446700 0.96018700 C -2.60225600 4.87492900 1.39864500 H -0.98488300 6.25156800 1.89129400 H -3.98951000 3.29861700 0.84940400 H -3.40239300 5.59592700 1.62772700 C 1.85351100 2.64089800 -0.90205000 C 2.61001700 1.57058100 -1.71423800 C 1.12293700 3.60047300 -1.85702600 H 2.58522500 3.23157600 -0.30415300 C 3.58933700 2.19776900 -2.71489300 H 1.85790000 0.96176200 -2.26143300 H 3.14168400 0.86345100 -1.04791000 C 2.09940700 4.23592700 -2.86011200 H 0.35003800 3.03216900 -2.41617000 H 0.59004300 4.39195300 -1.29324800 C 2.87325000 3.17541100 -3.65479800 H 4.09553500 1.39521900 -3.29381300 H 4.38962500 2.73639900 -2.15813300 H 1.54228100 4.90792100 -3.54747900 H 2.82137900 4.87935300 -2.30762300 H 3.59733700 3.65825000 -4.34529800 H 2.15889000 2.60593300 -4.29236300 C 1.83161200 1.79192700 1.91279300 C 1.08147000 1.14180900 3.08698800 C 3.19662400 1.11572900 1.68572700 H 2.00681000 2.86771100 2.14423000 C 1.92684400 1.10661600 4.36811100 H 0.80816500 0.10406800 2.79479400 H 0.12801900 1.67838700 3.27373600 C 4.03296100 1.08097900 2.97479300 H 3.03577700 0.07602400 1.32515900 H 3.76747900 1.64192300 0.89451000 C 3.27585300 0.41719200 4.13074300 H 1.36006600 0.59234000 5.17376000 H 2.10400600 2.14762700 4.72203200 H 4.99049000 0.55173200 2.77871400 H 4.30271700 2.12224200 3.26374700 H 3.88966400 0.42889500 5.05657600 H 3.09848200 -0.65404300 3.88223300 C -2.41319500 1.26061600 0.21913100 C -2.91993800 0.34631700 1.20632300 C -2.72559300 1.01726700 -1.16697700 C -3.70805100 -0.75039800 0.80057500 C -3.50348200 -0.10431500 -1.51023400 C -4.02785500 -0.99199300 -0.54741200 H -4.08515500 -1.43185000 1.57656700 H -3.72962700 -0.28416600 -2.57395500 C -4.94703700 -2.12475200 -0.99635300 H -4.45362500 -2.59399900 -1.87619600 C -6.30113500 -1.55838600 -1.46965600 H -6.17467900 -0.80239700 -2.27118800 H -6.95191700 -2.36658000 -1.86469700 H -6.83747500 -1.07031800 -0.62791200 C -5.15879200 -3.22194600 0.05244300 H -4.19747700 -3.63929400 0.40771800 H -5.71855900 -2.84493700 0.93447700 H -5.75204100 -4.05393800 -0.37928300 C -2.29598500 1.99305200 -2.25899900 H -1.58498100 2.70517700 -1.79472200 C -3.49390000 2.81217100 -2.77074500 H -4.25364400 2.15771400 -3.24825100 H -3.99213200 3.36073300 -1.94497900 H -3.16637600 3.55766200 -3.52561400 C -1.55580300 1.29230200 -3.40969900 H -1.15229200 2.03675600 -4.12736900 H -0.70865500 0.68609700 -3.02403000 H -2.22503900 0.61473900 -3.98032800 C -2.64727700 0.55124100 2.69425700 H -1.90073900 1.36688200 2.77968000 C -2.03177400 -0.70339400 3.33743700 H -1.70134700 -0.48889700 4.37529500 H -2.76093000 -1.53912800 3.38824000 H -1.15410900 -1.05443700 2.75828000 C -3.91234600 1.00333800 3.44423100 H -4.70883400 0.23139200 3.38776600 H -3.69049400 1.18057400 4.51767900 H -4.32268700 1.94336500 3.02206300 Pd -0.43237800 -0.07114300 -0.14449200 C 0.94536200 -1.80223900 -0.50071300 C 1.70221200 -1.78722500 -1.71368500 C 1.57277300 -2.28402600 0.68649500 C 3.08202000 -2.03604100 -1.67617500 C 2.95215200 -2.53369200 0.70485800 C 3.72466900 -2.40132000 -0.47060300 H 3.68070500 -1.93288000 -2.59259600 H 3.44184300 -2.81845900 1.64744400 O -0.56393000 -2.26492900 -0.74382800 S -1.06257000 -3.75943000 -0.45535600 O -2.14248300 -4.06876200 -1.39079500 O 0.03839300 -4.68751300 -0.20534200 F -1.79908600 -3.53782800 1.00643500 C 5.22762800 -2.55072800 -0.42476500 H 5.51103200 -3.27999100 0.36522200 H 5.59455400 -2.96717400 -1.38856000 C 5.95748200 -1.21825100 -0.15380300 H 5.65893500 -0.48137800 -0.93250300 H 5.59458500 -0.80110000 0.81149300 C 7.47904800 -1.35795500 -0.12243700 H 7.97425000 -0.38484900 0.07575000 H 7.80408000 -2.06589900 0.66964900 H 7.87057300 -1.74195200 -1.08861700 O 0.99985700 -1.43854700 -2.83083800 C 1.68668600 -1.39362100 -4.07565200 H 0.93024100 -1.12241000 -4.83607400 H 2.49093300 -0.62507000 -4.07848600 H 2.12950700 -2.38000700 -4.33756600 O 0.74317600 -2.38636100 1.76657900 C 1.18110500 -3.13585000 2.89237900 H 1.50948300 -4.15581800 2.59624100 H 2.00892400 -2.62880500 3.43461900 H 0.30881700 -3.21490200 3.56878000 127 MC1’ P 0.11679200 -2.04219500 0.26999700 C 1.85811800 -2.61083800 0.04516400 C 2.21367500 -3.97708500 0.10305900 C 2.85372700 -1.63038100 -0.15796200 C 3.55348000 -4.36870100 -0.01378100 H 1.43961800 -4.74565500 0.24488900 C 4.20387400 -2.04056100 -0.25369700 C 4.55362600 -3.39533100 -0.17925600 H 3.81728300 -5.43642900 0.03119500 H 4.98303600 -1.27714600 -0.40160900 H 5.61026600 -3.69351600 -0.26099100 C -0.82819100 -3.26185100 -0.80461700 C -2.36459100 -3.14270900 -0.82384100 C -0.27292000 -3.19762300 -2.24451100 H -0.56518500 -4.24810100 -0.35655900 C -2.98750700 -4.22776500 -1.71739500 H 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-1.60791700 3.41686400 H -3.81385800 -0.21944900 4.39019000 H -4.70577400 0.06849900 2.86066200 Pd -0.22909600 -0.63004300 -0.07947000 C 1.77127100 -0.96899900 -0.12512300 C 2.45118300 -1.15177700 -1.34959400 C 2.49915900 -1.16610100 1.06887400 C 3.84690400 -1.37160100 -1.38468500 C 3.89305600 -1.39987600 1.04322300 C 4.57543100 -1.48521400 -0.18540800 H 4.37329700 -1.47476400 -2.34413800 H 4.45760400 -1.51685200 1.97898100 C 6.05890800 -1.78521700 -0.21737500 H 6.51819500 -1.30192500 -1.10702300 H 6.54952700 -1.33846900 0.67460700 C 6.37407100 -3.29357400 -0.25413100 H 5.90837000 -3.77928300 0.63172800 H 5.87736900 -3.74261100 -1.14247700 C 7.87243300 -3.59383300 -0.28666100 H 8.06964500 -4.68550700 -0.31230200 H 8.35571200 -3.14547600 -1.18090000 H 8.38718400 -3.18185800 0.60751200 O 1.68062300 -1.11694300 -2.48376700 C 2.31170500 -1.23094600 -3.75258500 H 1.50516700 -1.14271800 -4.50550900 H 3.05485000 -0.42103700 -3.92440700 H 2.81551800 -2.21472500 -3.87793900 C -0.21892500 -2.60520700 -0.23343300 N -0.13860100 -3.78222500 -0.31837000 O 1.78331600 -1.10708400 2.23670000 C 2.43552300 -1.42334900 3.45930100 H 2.84010800 -2.45966500 3.45257600 H 3.26186000 -0.71675200 3.69295800 H 1.66521200 -1.34260600 4.24997600 114 MC3’ P -0.32313600 1.51580400 0.49465800 C -1.88717400 1.93712100 1.39565400 C -2.00898300 3.02352700 2.28990400 C -3.01311000 1.10863100 1.14611200 C -3.23351500 3.31701200 2.90853700 H -1.13149400 3.64700600 2.51866700 C -4.24435600 1.42920300 1.76332300 C -4.35907600 2.52380700 2.63283400 H -3.30747500 4.16679600 3.60490100 H -5.12186900 0.79521800 1.56198900 H -5.32765100 2.74882000 3.10595600 C -0.14233600 2.94157800 -0.73119300 C 0.20919800 4.31966800 -0.14443100 C 0.79629700 2.57435500 -1.89854800 H -1.17346400 3.00210100 -1.14828000 C 0.20349900 5.40109200 -1.23880500 H 1.21777100 4.27922900 0.32233900 H -0.50378900 4.59844400 0.65734500 C 0.78196900 3.66040000 -2.98323700 H 1.83419800 2.45009300 -1.52011200 H 0.50677100 1.58964800 -2.31953300 C 1.13158600 5.03816200 -2.40533700 H 0.49174000 6.38061700 -0.80067800 H -0.83530500 5.52076400 -1.62217300 H 1.48580700 3.38815200 -3.79872100 H -0.23226400 3.70044800 -3.44215800 H 1.08231800 5.81691100 -3.19619300 H 2.18470700 5.02343300 -2.04237300 C 0.99895400 1.74868600 1.80577400 C 0.82700600 0.68359800 2.90625500 C 2.42217900 1.69942700 1.21892400 H 0.83850200 2.75538300 2.25348100 C 1.89176200 0.82498700 4.00404600 H 0.90656700 -0.32343400 2.43785900 H -0.18999700 0.74571300 3.34819800 C 3.48626600 1.84066600 2.31888300 H 2.56331400 0.73308600 0.68733100 H 2.56035900 2.49814900 0.46292300 C 3.31039100 0.78944400 3.42127000 H 1.76075700 0.01986500 4.75868100 H 1.73749800 1.78849100 4.54090300 H 4.49978900 1.76627600 1.86920500 H 3.41395500 2.85846300 2.76570200 H 4.06511800 0.93590400 4.22329000 H 3.49984600 -0.21837000 2.98878300 C -2.98820200 -0.13528800 0.28519800 C -2.91857800 -1.42382400 0.92764700 C -3.40595200 -0.07109200 -1.08632900 C -3.33369500 -2.56967600 0.22183300 C -3.78932800 -1.25826500 -1.74878400 C -3.79251700 -2.50950500 -1.10907200 H -3.29278600 -3.54388800 0.73388600 H -4.12321000 -1.19778800 -2.79762000 C -4.22404300 -3.76514000 -1.85621400 H -4.68398800 -3.42748000 -2.81076600 C -5.28213000 -4.57290700 -1.08680900 H -6.16686800 -3.95140200 -0.83757400 H -5.63092100 -5.43638900 -1.69074400 H -4.87553600 -4.97884000 -0.13667200 C -3.00824600 -4.64116700 -2.21294500 H -2.26733600 -4.07986300 -2.81736300 H -2.49161700 -4.99756400 -1.29660300 H -3.32124500 -5.53415100 -2.79404400 C -3.54359200 1.26827400 -1.80540800 H -3.11897700 2.04407900 -1.13603500 C -5.02233900 1.62702800 -2.03479100 H -5.51759400 0.88915800 -2.70058200 H -5.58577600 1.65173800 -1.07930800 H -5.11445000 2.62596200 -2.51034500 C -2.74296300 1.30440000 -3.11658000 H -2.77526000 2.31802900 -3.56761600 H -1.68080900 1.03749300 -2.93609600 H -3.14842100 0.59305200 -3.86631000 C -2.48267300 -1.55251500 2.38733600 H -2.07569400 -0.56699000 2.69359700 C -1.35719100 -2.58509300 2.57064500 H -0.97653100 -2.56111100 3.61312800 H -1.70861000 -3.61933300 2.37068100 H -0.50870900 -2.37726500 1.88692000 C -3.67979200 -1.86576400 3.30236900 H -4.13692400 -2.84382700 3.04180200 H -3.35980300 -1.91503600 4.36436800 H -4.46957500 -1.09151500 3.22067000 Pd -0.69237700 -0.52266800 -0.45209400 C 2.30560400 -1.55642600 -0.84074100 C 3.08833800 -0.79674700 -1.74975600 C 2.90319500 -2.04171600 0.35315900 C 4.44448400 -0.53903100 -1.47218300 C 4.26318100 -1.79113000 0.61723300 C 5.03259000 -1.03403600 -0.28982900 H 5.05475600 0.05020200 -2.16993200 H 4.73057300 -2.16588100 1.53775200 C 6.50186300 -0.79808400 -0.01991400 H 6.80633900 0.17907500 -0.45293000 H 6.67110000 -0.72901000 1.07635700 C 7.40854000 -1.90349300 -0.59662000 H 7.09670600 -2.88267000 -0.17101000 H 7.23227000 -1.97731500 -1.69236700 C 8.89238600 -1.66263900 -0.32098000 H 9.52185300 -2.47106600 -0.74679200 H 9.23549700 -0.70301500 -0.76297800 H 9.09887100 -1.61640700 0.76950900 O 2.42772000 -0.34991500 -2.84858500 C 3.11967000 0.48446200 -3.77319000 H 2.38355600 0.75724600 -4.55198100 H 3.49949900 1.40981100 -3.28907300 H 3.96924300 -0.05141900 -4.24982100 C 0.87648700 -1.71718300 -1.04501100 N -0.06979800 -2.39555100 -1.42556000 O 2.06623200 -2.71099300 1.18791300 C 2.57604000 -3.22630000 2.41466300 H 3.37134900 -3.98315800 2.24068000 H 2.97571400 -2.42012500 3.06659000 H 1.72081000 -3.70977200 2.92265200 117 MC4’ P -2.22731900 -0.40022900 0.12864300 C -2.55276800 -1.70020400 -1.15157100 C -3.85685800 -2.04922000 -1.57014800 C -1.43881400 -2.38301400 -1.70851900 C -4.07316300 -3.08092600 -2.49520100 H -4.72450100 -1.50037400 -1.17452700 C -1.67638900 -3.43306600 -2.62737000 C -2.97651400 -3.78642100 -3.01549700 H -5.09871200 -3.33358000 -2.80653300 H -0.81394600 -3.96913300 -3.05339300 H -3.13058000 -4.60444900 -3.73638900 C -3.47202900 0.93931000 -0.29860100 C -3.52073200 2.02688400 0.79093900 C -3.09714500 1.54391100 -1.66629700 H -4.47736400 0.46804800 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