3 NaOH Na 0.67888100 0.88379000 -0.00356300 O -1.16842100 1.38570400 0.01396800 H -2.05823800 1.73560300 0.02618500 3 H2O O -1.17756400 1.35828800 0.01301100 H -1.70449100 2.16326100 0.04111700 H -0.27284500 1.68661000 0.02447400 4 H2O2 O -0.07187600 0.98402300 -0.04773000 H 0.15015200 1.01695700 0.89310300 O -1.49708100 0.98734800 0.04773300 H -1.71910800 0.95475500 -0.89311200 2 NaCl Na 0.00000000 0.00000000 -1.42376000 Cl 0.00000000 0.00000000 0.92125600 34 Model S C -3.16149600 -1.41733500 -1.58254900 C -2.43664800 -0.26883500 -1.89843400 C -2.76846500 0.96357900 -1.34416000 C -3.84958200 1.04374800 -0.46567900 C -4.57590900 -0.09433100 -0.13734600 C -4.23143300 -1.33468900 -0.68790200 H -2.87248300 -2.37266500 -2.02788100 H -1.58923700 -0.34965500 -2.58625300 H -4.12705800 2.00495000 -0.02244000 H -5.42083200 -0.06106400 0.55651100 O -5.00315100 -2.38636800 -0.30734500 C -4.49177100 -3.69528600 -0.26441100 H -5.34159200 -4.37190500 -0.44818100 H -3.73605900 -3.88183000 -1.04545900 C -3.90495000 -4.04095000 1.09110000 C -2.80614000 -3.08149200 1.50971200 H -3.22483300 -2.05751700 1.54318700 H -2.45496800 -3.32595300 2.53509100 H -3.45826200 -5.05577500 0.98721600 O -4.94394400 -4.01752900 2.03050500 H -4.60063400 -4.31023600 2.88146200 O -1.75670900 -3.19099500 0.58845900 C -0.80918700 -2.22557300 0.51804300 C 0.15751700 -2.39453100 -0.48033000 C -0.76030700 -1.10663800 1.35173200 C 1.15194000 -1.44279100 -0.65442100 H 0.09357900 -3.28437700 -1.11342900 C 0.24374900 -0.15567200 1.16137100 H -1.50217500 -0.95849500 2.13986300 C 1.19928600 -0.31137700 0.16343300 H 1.89993900 -1.58323800 -1.44049500 H 0.27034500 0.72322300 1.81242600 H -2.18626200 1.85520600 -1.59144500 H 1.98057500 0.44046300 0.02395500 32 Ketone S C 3.27104600 0.41192000 0.62896800 C 2.44979400 1.49658700 0.35778300 C 2.31949700 1.97792800 -0.94680400 C 3.03482100 1.36711100 -1.97123200 C 3.86970800 0.27821700 -1.71240400 C 3.97354100 -0.20903000 -0.40873100 H 3.36997100 0.00367400 1.63900200 H 1.89149900 1.96339600 1.17471800 H 2.95478400 1.74331400 -2.99551100 H 4.43967300 -0.17380700 -2.52855400 O 4.73539100 -1.27622200 -0.05357200 C 5.18071300 -2.19652300 -1.01104400 H 4.54737900 -2.18091900 -1.91930200 H 6.22783000 -2.01482700 -1.31133300 C 5.06713400 -3.58971700 -0.42377600 C 3.79128400 -3.83508800 0.35756600 H 3.92627700 -3.35428800 1.34597600 H 3.66314900 -4.92132900 0.51055600 O 5.91712800 -4.42853500 -0.56543700 O 2.72471900 -3.26866600 -0.35199500 C 1.72022100 -2.61972000 0.29222300 C 0.91918300 -1.79439200 -0.50353700 C 1.46020800 -2.73895500 1.65823600 C -0.11670100 -1.07195700 0.07029400 H 1.14982000 -1.72048700 -1.57025800 C 0.41745300 -2.00151300 2.22288300 H 2.05358800 -3.40725000 2.28789700 C -0.37066400 -1.16421900 1.44063100 H -0.72524000 -0.41572300 -0.55901600 H 0.21998600 -2.09622100 3.29485300 H -1.18371300 -0.59004000 1.89276700 H 1.66757200 2.82922200 -1.16006300 21 Ketone 3 C 2.70455900 0.33645500 0.42876400 C 2.28828500 1.64096500 0.20632300 C 2.65793600 2.31423100 -0.96055200 C 3.44866400 1.66130700 -1.89858400 C 3.87611500 0.34837800 -1.69018300 C 3.50157400 -0.31612500 -0.51948700 H 2.42757200 -0.20971400 1.33462300 H 1.66590100 2.14113400 0.95417400 H 3.74594000 2.17554700 -2.81735300 H 4.49677400 -0.14007700 -2.44472800 O 3.86228300 -1.58781300 -0.21930500 C 4.66120800 -2.30180500 -1.11498700 H 4.17666500 -2.41258000 -2.10660800 H 5.63378100 -1.79953200 -1.29470500 C 4.95964300 -3.69642000 -0.59806500 C 4.38882200 -4.08528600 0.72989500 H 4.74272900 -3.39619600 1.51331200 H 4.68071400 -5.11655700 0.96591100 O 5.64050300 -4.42624400 -1.27578000 H 2.32912400 3.34220300 -1.13394300 H 3.29172500 -3.98660300 0.71847000 13 NaOPh Na 0.63140700 0.77931500 -0.00681700 O -1.21844900 1.47586100 0.01682400 C -2.43600300 1.92576500 0.03272500 C -3.14092500 2.14061900 1.24544900 C -3.13882700 2.23112000 -1.16157100 C -4.44437700 2.62266500 1.25701200 H -2.62060700 1.91259400 2.18333200 C -4.44231500 2.71275600 -1.13902000 H -2.61698000 2.07401500 -2.11305500 C -5.11488300 2.91599800 0.06778500 H -4.95072100 2.77368100 2.21765100 H -4.94714300 2.93541600 -2.08643400 H -6.14096700 3.29517600 0.08117000 31 Model 2 C -1.27140200 1.05248700 -1.32603200 C -0.04188200 1.66082500 -1.11430200 C 0.83142100 1.17417000 -0.13973800 C 0.45373800 0.06902900 0.61566100 C -0.77886700 -0.55335600 0.41466000 C -1.64863900 -0.05952500 -0.56254600 H -1.97029900 1.41549500 -2.08490300 H 0.23909200 2.52901200 -1.71805400 H 1.12676600 -0.32544800 1.38295400 H -1.04923900 -1.42136600 1.02095800 O -2.85780500 -0.59310100 -0.85503800 C -3.43856400 -1.55750100 -0.00929200 H -4.29767400 -1.96695600 -0.56811600 H -2.75442500 -2.40508400 0.18292300 C -3.95611500 -0.99898900 1.31400200 C -4.81756200 0.24811200 1.14692500 H -4.25246100 1.05448100 0.63610700 H -5.04931800 0.61367500 2.16147600 H -3.10359500 -0.74301400 1.97109100 O -4.69446800 -2.00491500 1.94763100 N -6.05607900 -0.08455400 0.46011800 H -6.85817600 0.30413300 0.95194100 C -6.11898700 0.30123200 -0.94062200 H -5.23642900 -0.11216700 -1.45884300 H -6.03345500 1.40465300 -1.06641300 C -7.38965900 -0.20020400 -1.58489600 H -8.28183600 0.21421900 -1.08402100 H -7.44530100 0.08756300 -2.64563700 H -7.45398700 -1.29819800 -1.51945300 H -5.56580700 -1.95796000 1.51705800 H 1.79850400 1.65540600 0.02843400 29 Ketone 2 C 0.49943700 0.29837400 -0.08539000 C 1.55124300 -0.46464600 0.40175700 C 1.31124300 -1.70760000 0.99156500 C 0.00476700 -2.17233800 1.08835300 C -1.06506900 -1.41740900 0.60358400 C -0.81309600 -0.17648400 0.01230600 H 0.66089400 1.27338300 -0.55310900 H 2.57389300 -0.08494600 0.31925100 H -0.19981100 -3.14129800 1.55292100 H -2.08188800 -1.80685600 0.70423900 O -1.77739500 0.64300600 -0.48551700 C -3.10255400 0.20182800 -0.47913600 H -3.66283900 0.88896400 -1.13783600 H -3.22307900 -0.81195400 -0.90488800 C -3.79076900 0.23982800 0.87452400 O -4.78519900 -0.42036700 1.05979000 C -3.25625900 1.20560000 1.89521000 H -2.15879700 1.07681400 1.98665400 H -3.36753900 2.21778400 1.42110300 N -3.91051200 1.05977600 3.15184400 H -4.88155700 0.77756100 3.01662200 C -3.77123700 2.17926200 4.04790400 H -2.69227100 2.33281900 4.24628600 H -4.12250200 3.13784900 3.59257500 C -4.50167000 1.92836800 5.34680000 H -4.38421100 2.76820400 6.04802800 H -5.58259800 1.79250400 5.17066100 H -4.12715500 1.01271500 5.83060400 H 2.14081300 -2.30706500 1.37551600 18 Ketone 4 C -2.03781100 -1.71666900 0.37539400 H -1.81508200 -2.78678100 0.27039700 H -1.14365400 -1.11188100 0.15629600 C -2.58180200 -1.43012700 1.74484500 O -3.05199200 -2.28870900 2.45364300 H -2.80178500 -1.44471000 -0.37267500 C -2.50106300 0.00879100 2.20129600 H -1.40910200 0.18788500 2.39033500 H -2.74016900 0.66346700 1.33650800 N -3.32816100 0.25052700 3.33831800 H -3.47639400 -0.63405300 3.82382300 C -2.89464100 1.30743300 4.22071000 H -3.50603300 1.25565200 5.13811200 H -1.83450000 1.17449900 4.54962900 C -3.04590500 2.67702100 3.59111800 H -2.76952100 3.47642400 4.29600400 H -2.40050200 2.78877700 2.70330100 H -4.08702300 2.83848600 3.26802200 47 terpyOMe_Rh-Cl3-precatalyst C -2.55807700 1.29465600 -0.82841100 C -1.19614000 1.44516900 -1.07685800 C -0.32473300 1.58159800 -0.00174400 C -2.09645200 1.42499600 1.51954300 C -3.01669700 1.28360600 0.48361400 H -3.25701700 1.18628100 -1.66173300 H -0.81147900 1.45702000 -2.09930400 H -2.36867100 1.42774000 2.58241700 H -4.07745000 1.16704600 0.71432700 C 1.13829100 1.74597200 -0.13027400 C 1.89191300 1.79814900 -1.29779200 C 3.28503200 1.96680200 -1.21912200 H 1.40439100 1.73750300 -2.27407100 C 3.08145400 2.02666000 1.18863400 C 3.87773900 2.08277900 0.04990300 H 4.96222100 2.18618100 0.13769700 C 3.50961900 2.11796800 2.60008600 C 4.82791000 2.28413600 3.01015900 C 2.76837900 2.09510900 4.81992900 C 5.10825700 2.35606800 4.37224600 H 5.62762900 2.35596100 2.26936700 C 4.06898000 2.26101600 5.29016800 H 1.88952800 2.01117800 5.47137700 H 6.13890400 2.48624500 4.71207400 H 4.25291500 2.31368000 6.36506600 C 4.10721300 2.01761500 -2.44003000 C 5.25054500 2.83299900 -2.51388300 C 3.77986600 1.25197000 -3.56374400 C 6.02365200 2.88099500 -3.65898700 H 5.51928400 3.46836300 -1.66398300 C 4.55220400 1.28316900 -4.72118400 H 2.91499500 0.58177000 -3.52878900 C 5.68428300 2.10402300 -4.77658000 H 6.90419200 3.52477400 -3.72884800 H 4.26826300 0.65554300 -5.56849400 O 6.49489800 2.21174000 -5.84220100 C 6.20771900 1.46993300 -6.99524900 H 5.22070100 1.73311800 -7.41748100 H 6.98196900 1.71136600 -7.73471700 H 6.23167200 0.38214500 -6.80065500 N 2.51178400 2.02722700 3.51714500 N 1.76110000 1.86146400 1.04833500 N -0.79823100 1.56863700 1.27109700 Rh 0.67484700 1.78581400 2.66494100 Cl 0.44905600 4.14736900 2.52222500 Cl -0.64130700 1.69583300 4.62205500 Cl 0.99408000 -0.56954200 2.67074200 48 Ac1 C -2.55634000 1.23505300 -0.80499700 C -1.19829200 1.39448100 -1.07166200 C -0.31908100 1.57732900 -0.00945500 C -2.08064600 1.44737100 1.53316800 C -3.00722600 1.25827600 0.51079800 H -3.26011600 1.08851100 -1.62849100 H -0.82212700 1.37173000 -2.09733800 H -2.32730900 1.47836700 2.60245600 H -4.06477200 1.13002100 0.75049500 C 1.14717600 1.73902600 -0.14694000 C 1.90045300 1.79057300 -1.31551300 C 3.29413800 1.95983000 -1.23367600 H 1.41491500 1.73304700 -2.29333400 C 3.09039500 2.02002900 1.17330600 C 3.88884600 2.07535300 0.03534600 H 4.97345000 2.18214900 0.12116000 C 3.50982800 2.11375200 2.59109600 C 4.82756000 2.23350900 3.01996900 C 2.73887800 2.11105900 4.80585200 C 5.09051000 2.29240300 4.38671800 H 5.64043500 2.27344800 2.29085700 C 4.03793700 2.22858700 5.29392900 H 1.83911100 2.04881600 5.43173000 H 6.12080600 2.38390700 4.74027200 H 4.21401100 2.26679200 6.37089200 C 4.11682400 2.01642200 -2.45494500 C 5.25404000 2.84017800 -2.52843400 C 3.79529500 1.24998800 -3.57963600 C 6.02679900 2.89535500 -3.67371900 H 5.51815900 3.47630200 -1.67763700 C 4.56685100 1.28893600 -4.73767700 H 2.93499800 0.57386300 -3.54534200 C 5.69267500 2.11809300 -4.79237100 H 6.90260800 3.54571900 -3.74264600 H 4.28693700 0.66079900 -5.58600100 O 6.50222900 2.23391200 -5.85888700 C 6.21811400 1.49351300 -7.01309500 H 5.22855800 1.75098300 -7.43315500 H 6.98940000 1.74196600 -7.75343800 H 6.24946700 0.40521900 -6.82188800 N 2.50200200 2.06303300 3.49975900 N 1.77129900 1.85413800 1.03006300 N -0.78964900 1.60577600 1.26393400 Rh 0.66934900 1.85167200 2.65381900 Cl 0.89777600 -0.50163300 2.79723800 O -0.45235900 1.86567600 4.30275300 H -0.65423900 2.80634800 4.41439500 Cl 0.43197900 4.21448600 2.52602700 49 Ac2 C -2.55402300 1.27354200 -0.80847600 C -1.19517000 1.42110900 -1.07424400 C -0.31670200 1.62740300 -0.01466000 C -2.08542500 1.54529700 1.52525700 C -3.00884700 1.33177800 0.50606300 H -3.25556500 1.10604900 -1.62991300 H -0.81507900 1.36645300 -2.09732500 H -2.33516300 1.60630300 2.59314300 H -4.06708300 1.20909600 0.74600400 C 1.14906800 1.77139800 -0.14904200 C 1.90365500 1.81623900 -1.31696900 C 3.29764800 1.98035000 -1.23605900 H 1.41756200 1.75920300 -2.29471700 C 3.09201300 2.05001400 1.17143000 C 3.89020700 2.10125900 0.03350500 H 4.97485300 2.20782800 0.12035500 C 3.51233500 2.14449200 2.58703100 C 4.83105100 2.26377000 3.01521600 C 2.74494800 2.13446400 4.80064600 C 5.09564900 2.31899500 4.38118200 H 5.64302800 2.30586900 2.28518100 C 4.04329700 2.25224000 5.28912700 H 1.84986200 2.06874300 5.43155700 H 6.12624600 2.40942500 4.73421500 H 4.21968300 2.28806100 6.36614600 C 4.12134700 2.02807600 -2.45717800 C 5.26222400 2.84633300 -2.53468700 C 3.79757000 1.25745100 -3.57836100 C 6.03618500 2.89206500 -3.67980900 H 5.52904000 3.48507100 -1.68666700 C 4.56965800 1.28755400 -4.73652300 H 2.93456400 0.58493700 -3.54073900 C 5.69923500 2.11103700 -4.79476800 H 6.91536700 3.53766600 -3.75114400 H 4.28722300 0.65634800 -5.58177200 O 6.51038400 2.21775300 -5.86189400 C 6.22364200 1.47165000 -7.01133800 H 5.23542300 1.73067300 -7.43382500 H 6.99639700 1.71179900 -7.75297400 H 6.24973800 0.38431400 -6.81358700 N 2.50458000 2.08914500 3.49495600 N 1.77110800 1.88235600 1.03172800 N -0.79049500 1.69428300 1.25796000 Rh 0.67075200 1.90162900 2.64403000 Cl 0.81408700 -0.48145500 2.78138500 O 0.59925000 3.90667800 2.59858000 H -0.34057600 4.12688600 2.56468300 O -0.48906100 2.00916600 4.26183800 H -0.42215800 2.94936700 4.48342700 50 Ac3 C -2.56675700 1.39822700 -0.81609300 C -1.20864200 1.54846400 -1.07983500 C -0.32282300 1.69900500 -0.01584300 C -2.08454900 1.55314400 1.52512000 C -3.01484300 1.39651700 0.50305000 H -3.27350500 1.27797700 -1.64135100 H -0.83405500 1.54625600 -2.10646100 H -2.33029500 1.55383900 2.59545300 H -4.07292500 1.27069400 0.74252400 C 1.13909400 1.85532800 -0.15170100 C 1.89599000 1.87227700 -1.31886200 C 3.29119900 2.02386600 -1.23992800 H 1.41129400 1.79015400 -2.29557500 C 3.08534300 2.12464500 1.16730900 C 3.88405400 2.14824700 0.02920300 H 4.97144100 2.22301500 0.11675100 C 3.50949900 2.20050800 2.58038800 C 4.82306700 2.37940200 3.00608200 C 2.75281000 2.13127400 4.79570000 C 5.09010100 2.43507100 4.37094200 H 5.62784200 2.47721600 2.27328200 C 4.04438000 2.31038300 5.28167000 H 1.86461200 2.01317800 5.42854400 H 6.11586000 2.57627300 4.72153100 H 4.22193200 2.34948700 6.35847700 C 4.11836000 2.03916000 -2.45966300 C 5.27125200 2.83926700 -2.54708100 C 3.78856100 1.25369100 -3.56872000 C 6.05111300 2.85325800 -3.68929900 H 5.54384400 3.48807600 -1.70853800 C 4.56600500 1.25222200 -4.72393500 H 2.91596500 0.59418000 -3.52285200 C 5.70791000 2.05746000 -4.79157900 H 6.94032200 3.48421500 -3.76767500 H 4.27764100 0.61007800 -5.55891500 O 6.52618900 2.13248100 -5.85697000 C 6.23502200 1.36711700 -6.99204400 H 5.25298800 1.63120800 -7.42592600 H 7.01525600 1.58031100 -7.73418500 H 6.24384600 0.28372600 -6.77186600 N 2.50884000 2.08009200 3.49035700 N 1.75704500 1.99586700 1.03064300 N -0.78820500 1.70633100 1.26227100 Rh 0.68203200 1.86259100 2.64373000 O 0.44871900 3.85301000 2.92321400 H -0.45014000 4.07032500 2.64778400 O -0.42701700 1.63905100 4.28886800 H 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6.39902500 C 4.07586900 2.01060500 -2.39771600 C 5.21151600 2.83653800 -2.46836200 C 3.75872900 1.24808700 -3.52637000 C 5.98686900 2.89695600 -3.61245200 H 5.47392000 3.46840300 -1.61378500 C 4.53134100 1.29364000 -4.68397400 H 2.90008500 0.56974700 -3.49541900 C 5.65586200 2.12413400 -4.73428900 H 6.86260000 3.54809200 -3.67686600 H 4.25304000 0.66828800 -5.53502900 O 6.46788600 2.24498900 -5.80099500 C 6.18620200 1.50531900 -6.95494800 H 5.19649300 1.76060800 -7.37664900 H 6.95766000 1.75474900 -7.69506000 H 6.21838100 0.41656000 -6.76510600 N 2.49121500 2.04154600 3.56612000 N 1.72888200 1.83421000 1.09556900 N -0.84382600 1.57720100 1.30359000 Rh 0.63644000 1.59968300 2.75401200 O -0.35685400 2.21162900 4.08906500 O 1.23213000 -0.29365300 2.26121900 H 0.83137100 -0.82776100 2.95846800 50 Ac5 C -0.78892300 3.69841200 1.28562000 C 0.42463800 3.06533900 1.04267400 C 0.42825900 1.76196800 0.55006600 C -1.90713400 1.71708700 0.51692600 C -1.97019200 3.01623300 1.01476100 H -0.80826200 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1.44904300 C -1.58008300 -1.09923800 6.34978400 C 0.46599600 -1.46770200 7.55648400 H 2.25807300 -1.08087600 6.35546100 C 1.56601300 2.22195000 -0.64398300 H -0.58950200 2.07054200 -0.49092900 H 3.72859300 2.19511300 -0.46309400 C -3.09193400 0.14469500 2.27995800 H -3.50290600 -0.68875200 4.24125100 H -2.32047400 0.97548000 0.42959100 C -0.92499400 -1.47177400 7.51991500 H -2.67152700 -1.07845300 6.30181900 H 1.01333500 -1.74684900 8.45899800 H 1.54663800 2.80353700 -1.57033200 C -4.46666900 0.00626400 1.76969900 H -1.50216800 -1.75734300 8.40318900 C -4.99061400 0.91073200 0.82891300 C -5.27182300 -1.07321200 2.14750700 C -6.25314000 0.73923600 0.29184100 H -4.40047300 1.78212100 0.52876100 C -6.54406900 -1.26353300 1.61243000 H -4.88488500 -1.81585100 2.85312000 C -7.04432100 -0.35388100 0.67451200 H -6.66862000 1.44639900 -0.43083800 H -7.12938300 -2.13032100 1.92674900 O -8.25460400 -0.44341100 0.09506500 C -9.09301400 -1.51216500 0.43402100 H -9.34952000 -1.50893800 1.50933400 H -10.01663100 -1.39493800 -0.14739500 H -8.63832700 -2.48790600 0.18206900 H 4.09249700 0.41648100 4.93940100 96 TSAc3 (Frequency = 329.8i) C -2.98392100 1.93790700 0.28996200 C -1.62228800 1.96743300 0.00965400 C -0.74113500 2.43160500 0.98414700 C -2.50421400 2.80772600 2.46920400 C -3.43586400 2.36422200 1.53657300 H -3.68642800 1.56427200 -0.46026200 H -1.24107600 1.59743100 -0.94664500 H -2.76511100 3.12455300 3.48721400 H -4.49658000 2.33833200 1.79550300 C 0.72023300 2.47121000 0.82939600 C 1.43646200 2.25111600 -0.33759500 C 2.84047800 2.32511200 -0.33794200 H 0.89597300 2.05566400 -1.26693800 C 2.71691900 2.77520000 2.04206000 C 3.47354700 2.55446300 0.89599000 H 4.56504000 2.53853600 0.96020300 C 3.20335500 2.99988400 3.40689600 C 4.55342300 3.03848500 3.75615400 C 2.58976500 3.30224700 5.63461600 C 4.91738600 3.21314400 5.08370700 H 5.31320400 2.91688400 2.98015000 C 3.91479500 3.33923300 6.04505700 H 1.76921600 3.40140900 6.35173600 H 5.97229200 3.24327900 5.36847500 H 4.15161300 3.47010700 7.10320500 C 3.61017800 2.18638900 -1.58680700 C 4.90206900 2.73037600 -1.71230100 C 3.08098900 1.53789600 -2.70949400 C 5.62141700 2.62743300 -2.89005100 H 5.34468000 3.27963600 -0.87577000 C 3.79139000 1.42350700 -3.90050100 H 2.09211100 1.07140400 -2.65289700 C 5.07614900 1.96628200 -3.99927100 H 6.62130000 3.05892300 -2.98902700 H 3.34315100 0.88031000 -4.73618300 O 5.85478600 1.89814900 -5.09440700 C 5.37434600 1.23159000 -6.22856700 H 4.48648200 1.73570500 -6.65360900 H 6.18223900 1.24218300 -6.97287500 H 5.11569200 0.17880300 -6.00758000 N 2.22733600 3.15231900 4.35465600 N 1.36796700 2.78113000 1.97477300 N -1.20228300 2.84909400 2.19226700 Rh 0.31671700 3.07978900 3.57376500 O -0.10433800 0.84817700 3.61443800 H -0.84387700 0.97643500 4.23888800 C -1.81002200 -1.75368700 -2.34572100 C -0.42973900 -1.77966900 -2.37614100 C 0.30404100 -1.58975200 -1.19302800 C -1.70000500 -1.37034100 0.02541800 C -2.45922100 -1.54076800 -1.11302000 H -2.38733200 -1.89967400 -3.26244800 H 0.10606600 -1.94201700 -3.31600300 H -2.13970500 -1.20287900 1.01599800 H -3.54982800 -1.51623800 -1.04390100 C 1.73877000 -1.52067500 -1.09403900 C 2.67886700 -1.68834700 -2.10448900 C 4.04887400 -1.51579100 -1.86017500 H 2.33224100 -1.91152200 -3.11906100 C 3.49593700 -1.03753800 0.45715400 C 4.43698200 -1.18410400 -0.54259200 H 5.49771100 -1.06981900 -0.30095100 C 3.73765300 -0.75552400 1.86278100 C 5.00272400 -0.63988200 2.45324500 C 2.70265000 -0.40803400 3.93199900 C 5.09786300 -0.40483200 3.81538500 H 5.90011400 -0.75743000 1.83989800 C 3.92595300 -0.29062400 4.57201900 H 1.74789900 -0.30305900 4.45676400 H 6.07870800 -0.31850300 4.29228300 H 3.95928700 -0.10746900 5.64881000 C 5.03674000 -1.61696800 -2.94414600 C 6.23085500 -0.87198000 -2.90866100 C 4.81585900 -2.40870000 -4.07762200 C 7.13248000 -0.89164500 -3.95758000 H 6.42949300 -0.21303400 -2.05739900 C 5.71397500 -2.44042300 -5.14447500 H 3.92235000 -3.03892500 -4.13002500 C 6.87685400 -1.66604200 -5.09592000 H 8.03748600 -0.27791700 -3.94325300 H 5.49473400 -3.07775600 -6.00446400 O 7.78542500 -1.58223800 -6.09416000 C 7.54405800 -2.28138400 -7.27837600 H 6.59837500 -1.96349500 -7.75934900 H 8.37544700 -2.06260500 -7.96176100 H 7.50094900 -3.37476500 -7.11687800 N 2.60632100 -0.62065900 2.61301700 N 2.15832800 -1.19075200 0.17881300 N -0.34971600 -1.39065300 0.00836700 Rh 0.88185200 -1.15122900 1.58212700 O -0.70115600 -0.69200300 2.92970800 H -0.34110300 -1.41849000 3.51457400 O -0.97877200 3.26131200 5.06463700 H -0.60553300 3.47554500 5.92534900 O 0.79135100 -2.63835800 3.13105000 H 0.39898200 -3.43385000 2.75343100 96 Ac13 C -2.49418200 1.75891600 0.48054500 C -1.28144800 1.90869000 -0.18319800 C -0.10910500 2.03581200 0.56105600 C -1.30591300 1.87240300 2.56107900 C -2.50632600 1.73236300 1.87272000 H -3.42155000 1.65613000 -0.09066200 H -1.23963900 1.91795700 -1.27573800 H -1.26917300 1.82292300 3.65657900 H -3.42884400 1.59524100 2.44207000 C 1.23258900 2.15051800 -0.01632500 C 1.57619800 2.11244500 -1.35932600 C 2.92479000 2.18469400 -1.75638200 H 0.78854700 2.02068000 -2.11327800 C 3.51453200 2.35905600 0.58758100 C 3.88878200 2.33644800 -0.74922200 H 4.94905200 2.36252400 -1.01355600 C 4.39752500 2.40050200 1.74764200 C 5.79324400 2.44724400 1.67299200 C 4.49968700 2.33815700 4.07603300 C 6.54696200 2.43249200 2.83737700 H 6.27878100 2.49530800 0.69406200 C 5.88509300 2.37659200 4.06682900 H 3.93998400 2.28587000 5.01576000 H 7.63836500 2.46822700 2.79042200 H 6.43484000 2.36612500 5.01073800 C 3.34173200 2.01294400 -3.15804700 C 4.54379100 2.56664600 -3.63474500 C 2.60471600 1.22334400 -4.04827500 C 5.00480000 2.30611100 -4.91175300 H 5.13315300 3.22130800 -2.98567100 C 3.05404800 0.95025100 -5.33954400 H 1.66543000 0.76796200 -3.71484900 C 4.27569800 1.47370600 -5.77004900 H 5.94489000 2.73257200 -5.27373900 H 2.45320300 0.30748700 -5.98685900 O 4.83821400 1.21922800 -6.97387600 C 4.16387700 0.37876600 -7.86608900 H 3.17632800 0.78622100 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C 3.85269700 -0.86249600 5.21559000 H 4.98431900 -0.84118600 3.36989400 C 2.57968800 -0.96089400 5.77078100 H 0.46495900 -1.21670500 5.30798400 H 4.73214400 -0.72422400 5.85194800 H 2.41424000 -0.89370800 6.84843100 C 4.96878300 -0.81738000 -1.57146300 C 6.13724600 -0.15705100 -1.14830400 C 4.90684600 -1.18619200 -2.92156600 C 7.15146500 0.16699900 -2.03452900 H 6.24103800 0.14600700 -0.10111200 C 5.91740400 -0.87442500 -3.82480600 H 4.03968200 -1.73974600 -3.29389500 C 7.04252200 -0.16673500 -3.39146900 H 8.04748300 0.70161000 -1.70625500 H 5.80745400 -1.17381600 -4.87020000 O 8.04685300 0.23374600 -4.19454400 C 7.98217600 -0.07393300 -5.56062300 H 7.08919000 0.36480500 -6.04436900 H 8.88064600 0.35010500 -6.02795000 H 7.97880500 -1.16616800 -5.73395700 N 1.62846000 -1.21690500 3.60201300 N 1.63149100 -1.28955100 1.04586000 N -0.82511300 -1.48370600 0.39491300 Rh 0.12617100 -1.38527100 2.21733300 O -1.84438000 0.57149300 5.30430600 H -1.68992600 -0.21418700 4.71274000 O 1.06965700 2.11539500 4.66762700 H 1.71484500 2.39574300 5.32562500 O -1.34408800 -1.44393900 3.57044400 H -2.19156300 -1.76196400 3.24198700 92 Ac14 C -2.31964400 -0.41834800 0.17387900 C -1.05503000 -0.00732800 -0.21954700 C -0.38355500 0.96730000 0.52545400 C -2.19835000 1.14735700 1.98536100 C -2.89908900 0.16337800 1.30469800 H -2.85539500 -1.18263800 -0.39604600 H -0.57550300 -0.43754700 -1.10333200 H -2.63045800 1.67120100 2.84521800 H -3.89606300 -0.12475100 1.64606500 C 0.96027300 1.45326400 0.22269700 C 1.77999400 1.07303400 -0.83019200 C 3.04959500 1.65341100 -0.99741900 H 1.42710800 0.33080300 -1.55252900 C 2.61003100 2.98416600 0.98484800 C 3.44308700 2.63376900 -0.06976900 H 4.43036900 3.09740200 -0.15801900 C 2.86800900 3.96857300 2.03425400 C 4.03997600 4.71864700 2.16806100 C 1.95700500 4.99494100 3.93595700 C 4.15915700 5.61654200 3.22038600 H 4.85441200 4.58660500 1.45082600 C 3.10223300 5.75535500 4.12456600 H 1.07121300 5.05289200 4.58198200 H 5.07437400 6.20270300 3.34047000 H 3.16377100 6.44864800 4.96687300 C 3.93964800 1.24151600 -2.09630400 C 4.80355600 2.15860400 -2.72123000 C 3.96611300 -0.07990800 -2.55460000 C 5.64415500 1.77453800 -3.75083400 H 4.78692400 3.20917200 -2.41307000 C 4.81034400 -0.48526400 -3.58771300 H 3.33006000 -0.82925700 -2.07218300 C 5.65724800 0.44661400 -4.19459200 H 6.29279500 2.49306700 -4.25954000 H 4.80486800 -1.53256500 -3.89919800 O 6.49966100 0.16633400 -5.21552700 C 6.61616200 -1.15659600 -5.64856900 H 5.66540800 -1.54605400 -6.06197100 H 7.37364600 -1.17327600 -6.44359600 H 6.94203100 -1.83115700 -4.83515900 N 1.84260400 4.12568400 2.92483100 N 1.38779000 2.38571500 1.12402100 N -0.96956700 1.54083500 1.62024200 Rh 0.21767200 2.97025900 2.51492000 C -5.14817600 1.35847800 -1.65992900 C -3.91360000 1.87097900 -2.03403600 C -3.26178800 2.77670100 -1.19338100 C -5.01377900 2.64915600 0.35650000 C -5.70911300 1.75218000 -0.44170600 H -5.67371100 0.65720700 -2.31379400 H -3.45110300 1.58143600 -2.98146200 H -5.37374900 2.99749200 1.33298000 H -6.67739200 1.36778900 -0.11266100 C -1.96216400 3.38990900 -1.46149800 C -1.08381900 3.08436400 -2.49249600 C 0.16750700 3.71784600 -2.57705200 H -1.37157700 2.34065900 -3.24177000 C -0.42238000 4.96225600 -0.57815100 C 0.47903900 4.67149600 -1.59077100 H 1.46457200 5.14616200 -1.58762900 C -0.21922000 5.86467100 0.55369300 C 0.90241400 6.68239700 0.71137000 C -1.09675800 6.61411500 2.57585000 C 1.00746800 7.48662700 1.83623600 H 1.68918100 6.67770100 -0.04763800 C -0.01208200 7.45210400 2.78880300 H -1.90842800 6.53773400 3.30434600 H 1.88115800 8.12934500 1.97575800 H 0.03394200 8.06056100 3.69497400 C 1.13604100 3.37309700 -3.63006600 C 2.08053500 4.30844800 -4.09104500 C 1.16974900 2.09702800 -4.20358900 C 3.01336300 3.97785700 -5.05846900 H 2.06581200 5.32976600 -3.69767200 C 2.09794100 1.74950500 -5.18149900 H 0.46736000 1.33095600 -3.85753800 C 3.03965600 2.68961900 -5.60796900 H 3.74557200 4.70562500 -5.41955400 H 2.09525500 0.73280200 -5.58046400 O 4.00199200 2.44788900 -6.52217800 C 4.02239300 1.20261300 -7.15698300 H 3.10950400 1.03638100 -7.75929600 H 4.89855800 1.18907600 -7.81894900 H 4.11880100 0.37435400 -6.43070000 N -1.21562200 5.84898000 1.48580700 N -1.62523900 4.32343000 -0.52351300 N -3.82797900 3.15354600 -0.00852000 Rh -2.70539800 4.48659200 1.04192200 O -0.89386900 3.80474500 3.90890400 H -1.84007400 3.66052900 3.75253100 O -3.77372100 4.28879300 2.70256300 H -3.58032700 4.94118100 3.38521600 92 TSAc4 (frequency = 561.6i) C -2.60581800 -1.05244600 0.72460500 C -1.43849800 -0.47600400 0.26733400 C -0.86329400 0.60495700 0.95277700 C -2.61958600 0.55651600 2.50442900 C -3.21185800 -0.52096100 1.88024500 H -3.05151500 -1.90007100 0.19784800 H -0.94494500 -0.85685100 -0.63132200 H -3.08326200 1.01984500 3.38397600 H -4.13569800 -0.94061600 2.28524000 C 0.37628000 1.24488000 0.58668000 C 1.19554200 0.94969900 -0.49213000 C 2.39098200 1.66132700 -0.71264500 H 0.89111500 0.16970000 -1.19700200 C 1.88367500 2.98176600 1.26382400 C 2.70884700 2.70322900 0.18729400 H 3.63427500 3.27254000 0.05776500 C 2.08325800 3.97163500 2.30120100 C 3.20084900 4.81167400 2.40638700 C 1.20246300 4.87781300 4.27581000 C 3.31578500 5.68341600 3.47191100 H 3.97934100 4.76059100 1.64001600 C 2.28997000 5.71481800 4.43336600 H 0.37617800 4.86578700 4.99600100 H 4.18865500 6.33497200 3.56367400 H 2.34094100 6.37935600 5.29904100 C 3.29193300 1.29810800 -1.81714900 C 4.13444000 2.24155500 -2.43749500 C 3.35622000 -0.01751000 -2.29439500 C 4.98189800 1.88951200 -3.47326300 H 4.10128000 3.28873300 -2.11879900 C 4.20279600 -0.38870600 -3.33749800 H 2.75153500 -0.79397800 -1.81548800 C 5.02245500 0.56926700 -3.93759800 H 5.61736100 2.63054100 -3.96698000 H 4.22061300 -1.43253500 -3.65941600 O 5.87033800 0.31469700 -4.96498700 C 6.01158700 -1.00607500 -5.39669200 H 5.06376100 -1.41586700 -5.79886200 H 6.76150300 -1.00846500 -6.19975000 H 6.35978100 -1.67164000 -4.58482900 N 1.07704900 4.02398900 3.24354300 N 0.74451200 2.24301700 1.45356100 N -1.47324000 1.12472500 2.08170100 Rh -0.47209700 2.74329100 2.84380900 C -4.35712700 1.35136600 -1.41118000 C -3.19747000 1.89442900 -1.94115500 C -2.44669300 2.79993500 -1.18595800 C -3.95485600 2.60700800 0.58970100 C -4.75870900 1.73713600 -0.12608500 H -4.95699400 0.64943700 -1.99630900 H -2.87293200 1.64405200 -2.95477900 H -4.19236800 2.89235500 1.62141900 H -5.67148200 1.34625700 0.32915300 C -1.26033400 3.49685500 -1.66357700 C -0.47154200 3.15103300 -2.75088200 C 0.70845000 3.86176300 -3.03328000 H -0.76636100 2.30915200 -3.38454200 C 0.27629200 5.19859400 -1.05515100 C 1.08069000 4.88254800 -2.13843300 H 2.04687300 5.38327500 -2.25409900 C 0.58572400 6.13055700 0.02110200 C 1.57122800 7.12041400 -0.04157800 C -0.07134300 6.88456200 2.13244600 C 1.72029300 8.01096700 1.00949600 H 2.19831800 7.19602500 -0.93399100 C 0.85957300 7.90761600 2.10961100 H -0.73265500 6.73316200 2.99367100 H 2.48263300 8.79325300 0.96858600 H 0.92764500 8.59608000 2.95492200 C 1.55587600 3.52703600 -4.18762500 C 2.32073800 4.51642400 -4.83145600 C 1.65439200 2.21976000 -4.67750600 C 3.14095800 4.21291100 -5.90359500 H 2.24714700 5.55639800 -4.49751100 C 2.47759200 1.89677200 -5.75298500 H 1.10957000 1.41172200 -4.17740100 C 3.23212400 2.89673400 -6.37487500 H 3.72694800 4.98287000 -6.41277700 H 2.54295000 0.85493100 -6.07648500 O 4.06152300 2.69539700 -7.41858000 C 4.23615000 1.39253700 -7.89413700 H 3.29129400 0.95960200 -8.27288300 H 4.95418900 1.44367600 -8.72341300 H 4.64602500 0.73199600 -7.10937400 N -0.20928100 5.99723900 1.13394200 N -0.92431700 4.56797000 -0.88204900 N -2.81920500 3.12551000 0.09693300 Rh -1.56289700 4.48445000 0.95355000 O -1.60850000 3.17393300 4.50174500 H -1.97086900 2.37310000 4.90765400 O -3.05739600 3.82101700 4.16159200 H -2.76181400 4.25154500 3.33459400 92 Ac15 C -2.58027200 -0.97942600 0.76283600 C -1.40857300 -0.41680200 0.30060000 C -0.81800800 0.65861300 0.98161800 C -2.56358100 0.63158800 2.54070700 C -3.17153900 -0.44077500 1.92288300 H -3.03951700 -1.82115100 0.23828500 H -0.92274900 -0.80450100 -0.59932100 H -3.01804900 1.09728700 3.42430400 H -4.09629200 -0.85038200 2.33604800 C 0.43078400 1.27803800 0.60789100 C 1.22944600 0.97535600 -0.48269100 C 2.43010400 1.67574800 -0.71851400 H 0.90564200 0.20182600 -1.18587300 C 1.95128700 3.01464800 1.25284700 C 2.75878600 2.72607000 0.16409300 H 3.67872100 3.29890300 0.01242100 C 2.15935700 4.02265500 2.26770900 C 3.27220800 4.87200200 2.34584000 C 1.29681200 4.95885500 4.23703900 C 3.39635400 5.76177000 3.39506500 H 4.04097100 4.81328300 1.56994800 C 2.38162700 5.80204100 4.36928700 H 0.47585600 4.96357200 4.96349500 H 4.26665300 6.41933300 3.46551800 H 2.43797300 6.48184100 5.22273600 C 3.31792300 1.29506000 -1.82756500 C 4.16626400 2.22356200 -2.46214300 C 3.36307000 -0.02516000 -2.29369600 C 5.00306900 1.85214500 -3.49977000 H 4.14406200 3.27457600 -2.15526600 C 4.19753400 -0.41552300 -3.33952100 H 2.75216100 -0.78998900 -1.80412300 C 5.02523800 0.52720700 -3.95217600 H 5.64280800 2.58134700 -4.00555800 H 4.19985600 -1.46209000 -3.65275600 O 5.86355300 0.25363900 -4.98273100 C 5.95577000 -1.06603400 -5.43063600 H 4.98938700 -1.43853600 -5.82499000 H 6.69524900 -1.08389000 -6.24316400 H 6.29223000 -1.75254500 -4.63139100 N 1.16151500 4.08412700 3.22219900 N 0.82784400 2.25930200 1.47908400 N -1.41627500 1.19317800 2.10885200 Rh -0.38395700 2.80872800 2.85056900 C -4.36644000 1.26410400 -1.49046100 C -3.19146400 1.81593200 -1.97223800 C -2.48844200 2.74754600 -1.20213700 C -4.07612200 2.56857500 0.49731400 C -4.83411000 1.67327600 -0.23493200 H -4.92714400 0.54163000 -2.08907800 H -2.81478800 1.55027800 -2.96351700 H -4.38739600 2.87248900 1.50354500 H -5.76394000 1.28277500 0.18479500 C -1.29169100 3.44262300 -1.64898500 C -0.48476400 3.10428400 -2.72609700 C 0.69275900 3.82520700 -2.99084100 H -0.76741000 2.26731100 -3.37147400 C 0.22752000 5.14851000 -1.00974700 C 1.04873200 4.84018900 -2.08247000 H 2.01339500 5.34752500 -2.18254100 C 0.51223700 6.08212600 0.06927600 C 1.51191100 7.06017700 0.03458100 C -0.20124400 6.85563700 2.15644100 C 1.64147100 7.95146800 1.08608400 H 2.16965900 7.12222800 -0.83666200 C 0.74457000 7.86401400 2.16041200 H -0.88971500 6.71334100 2.99826100 H 2.41699000 8.72158700 1.06739200 H 0.79785900 8.55288300 3.00645200 C 1.54863100 3.51278700 -4.14535100 C 2.30775700 4.51783100 -4.77167900 C 1.65759200 2.21461200 -4.65707700 C 3.13291200 4.23773400 -5.84649100 H 2.22568900 5.55173400 -4.42133000 C 2.48592600 1.91509300 -5.73561300 H 1.11715200 1.39459900 -4.17184900 C 3.23499100 2.93030900 -6.33894500 H 3.71479600 5.02016900 -6.34121500 H 2.56072100 0.87906400 -6.07571000 O 4.07049600 2.75195700 -7.38256100 C 4.26652000 1.45682400 -7.87092900 H 3.32925300 1.01236600 -8.25531000 H 4.98390700 1.52821600 -8.69935500 H 4.68744000 0.79496500 -7.09270000 N -0.32114800 5.96629900 1.15703100 N -0.97577900 4.51364500 -0.86200600 N -2.92036400 3.09650700 0.05880800 Rh -1.69710800 4.48535700 0.94696800 O -1.64623100 3.37911100 4.53995600 H -1.81844800 2.56607800 5.04294200 O -2.97460100 3.73788900 4.10177700 H -2.79638200 3.78323400 3.12948300 TSAc5 Ac16 Ac17 TSAc6 Ac18 ASAc7 Ac19 TSAc8 Ac20 81 Ac21 C -2.18701200 -2.31093500 -2.77324600 C -0.89009300 -1.81014000 -2.68955000 C -0.39504100 -1.41508300 -1.45036000 C -2.40981500 -2.01215000 -0.40529300 C -2.95636200 -2.42131300 -1.61853400 H -2.59856800 -2.60949600 -3.74085600 H -0.26658100 -1.71964600 -3.58243800 H -2.92719800 -2.05920400 0.56315300 H -3.97486900 -2.81343000 -1.65408800 C 0.94754100 -0.84640000 -1.21739200 C 1.94310600 -0.59475100 -2.15537900 C 3.16062000 -0.02484100 -1.74450800 H 1.77244900 -0.81282900 -3.21301300 C 2.31110200 0.00809700 0.51865200 C 3.33549800 0.27858500 -0.38251300 H 4.28640900 0.69100000 -0.03459500 C 2.30153400 0.22861900 1.98023500 C 3.33326300 0.83865400 2.68886400 C 1.05209200 -0.03313800 3.93638000 C 3.19987100 1.01563600 4.06284700 H 4.22909800 1.18107100 2.16525200 C 2.04283200 0.57804200 4.69941100 H 0.11627100 -0.40469500 4.36988900 H 3.99817200 1.49836700 4.63251100 H 1.89957600 0.70570500 5.77464800 C 4.23138400 0.24238100 -2.72105800 C 5.08356000 1.35266400 -2.58642400 C 4.43655100 -0.60362600 -3.81564900 C 6.08585800 1.60389700 -3.50594800 H 4.93475500 2.05173200 -1.75719900 C 5.44422000 -0.36787200 -4.74698100 H 3.81346700 -1.49595600 -3.93309800 C 6.27844100 0.74510300 -4.59780200 H 6.74133700 2.47389800 -3.41456900 H 5.57509100 -1.06542500 -5.57688600 O 7.27734400 1.06826500 -5.43831700 C 7.51558900 0.25850400 -6.55520100 H 6.63920100 0.21732500 -7.22788600 H 8.35733300 0.70262400 -7.10210200 H 7.78758000 -0.77314100 -6.26559300 N 1.18676400 -0.19952900 2.62581300 N 1.17089000 -0.53320900 0.06861800 N -1.17703000 -1.51428900 -0.34134100 Rh -0.23522300 -0.92749700 1.34895600 O -0.84209000 1.04204300 1.32733800 C -2.17269900 1.27474400 1.13838500 H -2.79548800 0.41233300 1.47354000 C -2.51506100 1.46265900 -0.34117700 H -2.39047000 2.51573800 -0.67101500 H -1.79816700 0.85186400 -0.91880500 C -2.60408200 2.51589500 1.91460800 H -2.06773500 3.38939100 1.50620800 H -3.69154300 2.69841700 1.78322100 O -2.24380500 2.48385700 3.27704900 O -3.84015800 1.02631100 -0.58160500 C -4.21355800 0.71190900 -1.83426400 C -5.43475100 0.03492000 -1.97021200 C -3.45716800 1.00001600 -2.97669200 C -5.88014400 -0.36167500 -3.22333400 H -6.00706300 -0.17362300 -1.06156900 C -3.91876500 0.59526400 -4.23004400 H -2.51062900 1.53970300 -2.89557900 C -5.12204700 -0.08988300 -4.36577300 H -6.83333300 -0.89208500 -3.31184800 H -3.32001900 0.82863200 -5.11632800 H -5.47542800 -0.40106000 -5.35262100 C -2.73303900 1.53164200 4.08967300 C -2.03086200 1.31453900 5.28472900 C -3.88965500 0.78503800 3.83092200 C -2.46482200 0.35438800 6.19072800 H -1.13998200 1.92389000 5.46651400 C -4.31156300 -0.17613900 4.74804000 H -4.45404800 0.93806400 2.90780600 C -3.60592200 -0.40500400 5.92562300 H -1.90298700 0.19335500 7.11641000 H -5.20733300 -0.76328400 4.52529800 H -3.93984900 -1.16950200 6.63192500 O -1.73344500 -1.49579300 2.53682100 H -1.93011200 -0.80908800 3.18719200 O 0.49115700 -2.78182700 1.48380700 H -0.12792700 -3.18863600 2.10650900 81 TSAc9 (Frequency = 663.7i) C -2.94500700 0.61793900 -2.33911500 C -1.63095000 0.99495900 -2.10059500 C -1.21760700 1.26011600 -0.79345400 C -3.35754600 0.74045600 0.01795400 C -3.82945100 0.49522200 -1.26349300 H -3.28502500 0.42721800 -3.36013300 H -0.92258800 1.10719700 -2.92532200 H -3.99554000 0.66520600 0.90591300 H -4.87849600 0.22341000 -1.40777800 C 0.12023600 1.70045900 -0.40713100 C 1.23719300 1.83561100 -1.21991200 C 2.46248900 2.26402800 -0.67929500 H 1.15667400 1.63128900 -2.29104000 C 1.38105500 2.40645600 1.48484700 C 2.51481200 2.55023400 0.69797700 H 3.45925200 2.85930200 1.15408600 C 1.24601700 2.65457900 2.91968600 C 2.26736400 3.12404400 3.74736400 C -0.24487800 2.62454800 4.71880600 C 2.00422500 3.35491900 5.09015600 H 3.26022700 3.31195900 3.33153100 C 0.72349100 3.10750200 5.58723100 H -1.26242300 2.40804400 5.05748200 H 2.79314900 3.72850500 5.74793500 H 0.47267200 3.28329700 6.63547200 C 3.65589800 2.39969600 -1.53028000 C 4.62462900 3.38950900 -1.28365600 C 3.87019900 1.54522600 -2.61748600 C 5.74378800 3.51769400 -2.08667200 H 4.47881800 4.09521000 -0.45951000 C 4.99280300 1.65907600 -3.43356200 H 3.15606900 0.74069400 -2.82035000 C 5.94157100 2.65270900 -3.17223500 H 6.49104300 4.29498600 -1.90620800 H 5.12092700 0.95851200 -4.26151900 O 7.05936800 2.85201000 -3.89649000 C 7.30886000 2.02691300 -4.99829300 H 6.51107300 2.10391200 -5.76014200 H 8.25410600 2.36124100 -5.44546600 H 7.41354600 0.96611200 -4.70426400 N 0.00609800 2.40570800 3.42917300 N 0.22493500 1.99167800 0.91383600 N -2.09372000 1.11420500 0.24607600 Rh -1.28309600 1.64678200 2.03080000 O -2.05736900 3.59517200 1.74826400 C -3.28785200 3.85806000 2.18477500 H -3.50307000 2.42238500 2.85137400 C -4.35165500 3.90096400 1.12419200 H -4.92878200 4.85082500 1.10567100 H -3.84986000 3.78480700 0.14322200 C -3.35794700 4.87499100 3.29214100 H -2.60849100 5.67327600 3.13612800 H -4.35701000 5.34997400 3.34486800 O -3.01317000 4.36619200 4.59081600 O -5.29755500 2.82741500 1.29053600 C -6.13751800 2.51410500 0.29052600 C -6.93170900 1.37227000 0.48810500 C -6.24475000 3.22232200 -0.91359300 C -7.80100200 0.94061400 -0.50348000 H -6.83409800 0.84214100 1.44089300 C -7.12427800 2.77460300 -1.90100100 H -5.64451300 4.11722100 -1.08922200 C -7.90164600 1.63665600 -1.71178800 H -8.41056000 0.04777800 -0.33275600 H -7.19799200 3.33608000 -2.83770300 H -8.58716200 1.29643000 -2.49266600 C -3.87642300 3.57283300 5.24688600 C -3.43180200 3.05901200 6.47678300 C -5.15134100 3.21481800 4.78328100 C -4.23116000 2.19418100 7.21435800 H -2.44851200 3.37622200 6.83921100 C -5.94148200 2.34725000 5.53688100 H -5.52300000 3.57373200 3.82208400 C -5.49340100 1.82493100 6.74680600 H -3.86329600 1.80532900 8.16885800 H -6.92828800 2.06990700 5.15338100 H -6.12067100 1.13964100 7.32302600 O -3.11230800 1.42057000 3.02384900 H -3.13556800 1.24735800 3.97642900 O -0.62624700 -0.18484700 2.57073500 H -1.18973900 -0.83285500 2.13091800 81 Ac22 C 0.05675600 3.07886500 2.02862200 C -1.29212200 3.38944600 1.87419700 C -2.26234500 2.39239800 1.96933600 C -1.87869300 1.07284300 2.20703700 C -0.53245400 0.75375400 2.36666000 C 0.43154600 1.76154800 2.29123400 H 0.84421900 3.83171300 1.94443100 H -1.58792600 4.42474900 1.67662600 H -2.63610700 0.28424000 2.27592600 H -0.20960800 -0.27353000 2.56786000 O 1.74352100 1.46887700 2.53748900 C 2.49433300 0.85490700 1.52210600 H 3.10765500 0.05939100 1.97148900 H 1.84862300 0.38656200 0.73822300 C 3.33503600 1.86385300 0.77119900 C 4.59273900 1.33444800 0.13598500 H 5.25286900 2.18216000 -0.11142100 H 4.22534200 0.86146700 -0.80730300 O 2.97057400 3.00449000 0.59958600 O 5.24768300 0.42741700 0.99840900 C 5.45001800 -0.86685600 0.62712500 C 5.49855100 -1.80684800 1.66249500 C 5.63840900 -1.26603900 -0.69815900 C 5.75381500 -3.14132700 1.36823100 H 5.32418900 -1.46082600 2.68684200 C 5.89051900 -2.60913900 -0.97560000 H 5.56909200 -0.54171900 -1.51377400 C 5.95492700 -3.55137900 0.04905100 H 5.79372400 -3.87068200 2.18281600 H 6.04262300 -2.91675500 -2.01483700 H 6.16482400 -4.60072500 -0.17859300 H -3.32207100 2.64465600 1.85609500 Rh 0.97974200 0.20790500 -1.55373200 N 1.13883200 -1.76066800 -1.02571600 N -0.83865200 -0.14570600 -1.07367700 N 0.19656300 2.09626000 -1.71643200 C -0.03760700 -2.30310800 -0.59660700 C 2.26607000 -2.47835400 -0.96760300 C -1.76163000 0.84578500 -1.17686400 C -1.18968500 -1.39939800 -0.67822100 C -1.15537000 2.13532300 -1.50936100 C 0.86321200 3.24749800 -1.87342800 C -0.07860500 -3.60663400 -0.10148500 C 2.29012600 -3.77390600 -0.46754600 H 3.16244000 -1.96749400 -1.34048400 C -3.09889700 0.58268600 -0.90818200 C -2.51503200 -1.69262400 -0.39018200 C -1.84933200 3.34538700 -1.53873600 C 0.23178200 4.48231500 -1.88929600 H 1.94915000 3.15768500 -1.97689200 C 1.09578600 -4.34686100 -0.03102900 H -1.02662000 -4.02904000 0.24129100 H 3.24071000 -4.31129300 -0.41977600 C -3.50356700 -0.69899300 -0.50433400 H -3.84246000 1.37727400 -1.01933400 H -2.78851000 -2.69454800 -0.04712600 C -1.15421200 4.53005800 -1.73886100 H -2.93055300 3.35223000 -1.37819500 H 0.82391800 5.39051800 -2.01875700 H 1.07980600 -5.36451200 0.36781900 C -4.90969600 -0.98965100 -0.17680400 H -1.68518100 5.48533800 -1.75732400 C -5.47266200 -2.25268300 -0.43284600 C -5.73277900 -0.02504700 0.41415900 C -6.78983300 -2.53251700 -0.11590600 H -4.86800300 -3.02441300 -0.91995100 C -7.06051500 -0.29127400 0.74181400 H -5.32108800 0.96081700 0.65481300 C -7.59995500 -1.55391300 0.47691800 H -7.23391300 -3.50921100 -0.32578100 H -7.65897000 0.49088200 1.21396200 O -8.86766800 -1.91611100 0.75205500 C -9.72721700 -0.98039500 1.33738600 H -9.86570100 -0.09007000 0.69633600 H -10.69981500 -1.47229100 1.46896800 H -9.36328800 -0.64816300 2.32729900 O 2.88816700 0.38730900 -2.15032200 H 3.01408400 1.11190900 -2.77320200 H 3.67407600 1.01171900 3.88337500 O 4.51734100 0.54069200 3.88930400 H 4.91141900 0.75061700 3.03013300 81 TSAc10 (Frequency = 191.3i) C -0.69043900 3.73683300 1.78282300 C 0.51560000 3.08574700 1.53465400 C 0.49074800 1.78021900 1.05646000 C -1.85132800 1.76161800 1.08290800 C -1.89073100 3.07389100 1.54697700 H -0.68965500 4.76311900 2.15999500 H 1.47138600 3.58707000 1.70635300 H -2.73391800 1.14172000 0.87711800 H -2.85210700 3.55861300 1.72962600 C 1.68829800 0.98959500 0.70785500 C 2.99914600 1.43519300 0.61906300 C 4.00730900 0.54858400 0.19745800 H 3.24678500 2.47102300 0.86586100 C 2.32041700 -1.16366400 -0.02564800 C 3.65274200 -0.77196200 -0.11519800 H 4.40783900 -1.46395500 -0.49639100 C 1.72924400 -2.46520900 -0.40538400 C 2.45622700 -3.54816200 -0.89145800 C -0.27574800 -3.65994000 -0.64171200 C 1.78371500 -4.70824000 -1.26469700 H 3.54153500 -3.47401200 -0.99044200 C 0.39814000 -4.76935100 -1.14175300 H -1.36730000 -3.61720800 -0.53518200 H 2.34330900 -5.56124100 -1.65749500 H -0.16847400 -5.65378700 -1.44130700 C 5.39750500 1.01404100 0.05206800 C 6.48683800 0.15370200 0.27201700 C 5.67543500 2.33087500 -0.32883300 C 7.78998000 0.59183400 0.11832300 H 6.30754000 -0.87552800 0.59915400 C 6.98082800 2.78430900 -0.49677700 H 4.85127500 3.01894000 -0.54339300 C 8.05188600 1.91317500 -0.27151800 H 8.64168400 -0.06840300 0.30194200 H 7.14550800 3.81664800 -0.81429900 O 9.34903400 2.24879100 -0.40078400 C 9.67674200 3.55690600 -0.77431300 H 9.30427100 4.29931500 -0.04457000 H 10.77228500 3.61819500 -0.80919500 H 9.27714600 3.81328900 -1.77281800 N 0.37398200 -2.54946500 -0.28567700 N 1.40410300 -0.28314400 0.39121300 N -0.69445300 1.15147200 0.85227800 Rh -0.48404500 -0.78058300 0.28988000 O -0.72562900 -1.21186700 2.27474600 H -0.33181000 -2.07559300 2.44630600 O -2.44484800 -1.18152800 0.14046700 H -2.63137900 -1.38742200 1.06936000 H -0.42382100 -0.39586500 -1.32899600 C 0.40660200 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0.16698700 4.94041300 H 4.03522500 0.64464900 4.21709600 H 2.14409700 0.40760700 5.85941300 C 2.00562100 0.26324200 -2.95472200 C 3.16546400 1.05326700 -3.04206000 C 1.66954300 -0.51834700 -4.06473800 C 3.94584700 1.06146100 -4.18416100 H 3.44363300 1.69896100 -2.20286700 C 2.44668600 -0.52486700 -5.22022100 H 0.79143300 -1.17053900 -4.02011500 C 3.59551100 0.27038900 -5.28742700 H 4.84057600 1.68471100 -4.26178100 H 2.15220900 -1.16332500 -6.05591700 O 4.41402500 0.33996400 -6.35343000 C 4.11408500 -0.41956800 -7.48999400 H 3.13380500 -0.14539800 -7.92166600 H 4.89505200 -0.21162700 -8.23289000 H 4.11318800 -1.50365200 -7.27291300 N 0.39832300 0.28338200 2.99493000 N -0.36224400 0.27039200 0.54273200 N -2.89799200 -0.09694800 0.76623800 Rh -1.43000400 0.06506500 2.15168900 H -1.70869500 1.62261100 2.35825400 O -1.31875300 -2.01600900 2.01583200 H -0.83838000 -2.32854500 2.79161400 O -2.52147200 -0.23594400 3.80587500 H -2.61642900 -1.19798300 3.73293400 49 TSAc11 (Frequency = 1264.8i) C -4.69871400 -0.60919900 -1.27188000 C -3.35075400 -0.41685000 -1.52979800 C -2.46570900 -0.23507800 -0.46231600 C -4.23397000 -0.43368400 1.07214200 C -5.15142500 -0.62142100 0.05191400 H -5.39961100 -0.75395300 -2.09816900 H -2.97081900 -0.41267800 -2.55459100 H -4.50670300 -0.41622900 2.13312700 H -6.20615800 -0.77333900 0.29018400 C -1.02606900 -0.04883400 -0.58041700 C -0.25958900 -0.00853400 -1.73353500 C 1.13813800 0.15313600 -1.66460900 H -0.74968800 -0.08260100 -2.70877400 C 0.94151400 0.21079900 0.75563100 C 1.72339500 0.25298400 -0.39030500 H 2.81075300 0.33146600 -0.29797600 C 1.37282300 0.27082600 2.14165100 C 2.69716600 0.40098500 2.57695300 C 0.62238800 0.23753500 4.37257100 C 2.97003300 0.44893200 3.93325300 H 3.50274000 0.46170000 1.84068600 C 1.91374200 0.36831000 4.85077200 H -0.26203000 0.17950900 5.01859300 H 4.00086000 0.54990300 4.28253100 H 2.09285100 0.40884900 5.92726600 C 1.96111700 0.19770100 -2.88499900 C 3.13361300 0.97279500 -2.94803600 C 1.61235300 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3.30368200 4.64661400 C -3.48469200 2.68273700 5.89065500 H -3.15906700 1.62555200 5.93255800 H -3.00786800 3.17052500 6.75892900 O -3.09656400 5.06102900 2.96501700 O -4.86237000 2.86379500 6.02206500 C -5.70020700 2.26629200 5.12164300 C -5.40605600 1.07591700 4.45557400 C -6.89638700 2.94008000 4.86067900 C -6.30043800 0.58906600 3.50008000 H -4.49167400 0.51638300 4.67250200 C -7.78065500 2.44069200 3.91296100 H -7.09819600 3.86716500 5.40510900 C -7.48188800 1.26746600 3.21829800 H -6.06072000 -0.33616000 2.96797100 H -8.70894600 2.98040700 3.70566000 H -8.17177900 0.88150000 2.46323200 C -3.02682000 6.34688600 3.48667600 C -3.27915700 7.40590300 2.61864900 C -2.66793900 6.55567700 4.81813100 C -3.14687600 8.70251800 3.10857800 H -3.50575800 7.16424000 1.56459600 C -2.54733200 7.86329200 5.28909100 H -2.45924500 5.71437900 5.48740000 C -2.78192300 8.93825000 4.43501400 H -3.32919800 9.54532400 2.43537100 H -2.26258000 8.03613400 6.33088100 H -2.68342600 9.96239000 4.80593400 C 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2.50610400 5.74992600 6.37379800 C 3.99794300 2.24397600 -1.55205000 C 4.67578300 3.42866400 -1.89642400 C 4.09624000 1.16978700 -2.44523800 C 5.40189700 3.53346300 -3.06977400 H 4.59955400 4.30549300 -1.24416100 C 4.82402300 1.25745800 -3.62796700 H 3.59744900 0.22347800 -2.21403300 C 5.47976500 2.44912400 -3.95415700 H 5.91412700 4.45933900 -3.34510700 H 4.86045300 0.39372800 -4.29688600 O 6.18698100 2.64843800 -5.08179400 C 6.30645500 1.59672000 -6.00149200 H 5.32515500 1.29164100 -6.40882400 H 6.93210800 1.96247000 -6.82628000 H 6.79936500 0.71524200 -5.55089800 N 1.44985900 3.83047500 3.82155700 N 1.30044400 2.40968500 1.69131500 N -0.78818300 0.96897200 2.09913500 Rh 0.07943000 2.46284100 3.19472600 C -4.75537300 1.26511700 -0.21571500 C -3.58515500 1.52779600 -0.90867700 C -2.64292600 2.41284100 -0.37164200 C -4.01065600 2.76398000 1.49637600 C -4.98006900 1.90129000 1.01238900 H -5.49897700 0.57967300 -0.63076500 H -3.39163400 1.06043300 -1.87798200 H -4.12939800 3.31137200 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1.42732200 -0.22890600 C 2.39826100 2.02899900 -0.15403100 H 0.91937500 0.68675700 -1.00550700 C 1.57676000 3.35033100 1.70425500 C 2.62191300 2.95563000 0.87895200 H 3.61624500 3.38514300 1.02706500 C 1.63187800 4.29776800 2.82685400 C 2.79587800 4.89058300 3.31275500 C 0.34969100 5.34754000 4.48180900 C 2.71465200 5.74494800 4.40753700 H 3.75771800 4.67621000 2.83972200 C 1.47543400 5.97881300 5.00059200 H -0.65889500 5.45023700 4.89993400 H 3.61755900 6.22019900 4.79991800 H 1.37035200 6.63942200 5.86409400 C 3.42987200 1.76405200 -1.17142400 C 4.40053600 2.73712300 -1.47686800 C 3.45018300 0.58364000 -1.92350300 C 5.33166600 2.54214000 -2.48096700 H 4.40493800 3.68851400 -0.93415200 C 4.37728100 0.37262500 -2.93941600 H 2.72716600 -0.20965700 -1.70969500 C 5.32607000 1.35877000 -3.23177300 H 6.07557400 3.30421800 -2.72786500 H 4.34461600 -0.56251200 -3.50427000 O 6.24664700 1.26995500 -4.20677800 C 6.26551500 0.12842500 -5.02217400 H 5.31546900 0.00887300 -5.57438000 H 7.08118300 0.26436700 -5.74403800 H 6.46352600 -0.78842000 -4.43701800 N 0.43072700 4.55468300 3.41331500 N 0.33848600 2.84341200 1.49760700 N -2.09424100 2.01987400 1.53449200 Rh -1.07027700 3.40891200 2.68651000 C -5.39864900 3.10775800 -1.21590400 C -4.09438600 3.03604300 -1.69125400 C -3.08424700 3.71731700 -1.01435700 C -4.62220300 4.52978300 0.55312200 C -5.66861700 3.86851000 -0.07947900 H -6.20250800 2.58080700 -1.73648100 H -3.85772400 2.46469600 -2.59237500 H -4.74217900 5.17967200 1.42852400 H -6.68200900 3.96154600 0.31650900 C -1.68059900 3.77026500 -1.43820900 C -1.10088100 3.11202600 -2.51568300 C 0.25944300 3.30069700 -2.81087400 H -1.70982800 2.44354200 -3.13017500 C 0.34387600 4.90556800 -0.99899500 C 0.96113900 4.26533800 -2.06623800 H 2.01363200 4.46579500 -2.28396800 C 0.91741300 5.92461400 -0.11500600 C 2.18639300 6.47810300 -0.29930500 C 0.55981000 7.26371700 1.75431900 C 2.63765600 7.45706400 0.57399800 H 2.80366200 6.14672800 -1.13881700 C 1.80719700 7.85688900 1.62039200 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5.28193400 C -4.67629700 3.70778100 4.05790300 H -5.53811600 3.17687700 4.47119000 H -4.82445400 4.51766500 3.33838900 90 AC25 C -2.11203400 -0.92269200 -0.30407200 C -0.88298100 -0.28298800 -0.38576000 C -0.52967000 0.66860800 0.57135900 C -2.56369400 0.36808900 1.66553900 C -2.96709300 -0.59141000 0.74688100 H -2.39870800 -1.67268000 -1.04595300 H -0.17915000 -0.52293000 -1.18710800 H -3.20387600 0.66985000 2.49970900 H -3.94491200 -1.06605300 0.85807500 C 0.75697300 1.37824700 0.56056500 C 1.70945900 1.36911900 -0.45075200 C 2.85715400 2.17440200 -0.33737900 H 1.52465600 0.81119100 -1.37255200 C 2.02197200 2.92621100 1.80882000 C 3.01472700 2.94110400 0.83193700 H 3.89390800 3.58044900 0.95093400 C 1.94092700 3.76016700 3.01680000 C 2.97125300 4.60264900 3.43366400 C 0.60177900 4.47306000 4.78989300 C 2.80427800 5.39197300 4.56314600 H 3.90109200 4.64067200 2.86003400 C 1.59333000 5.32742500 5.25318300 H -0.37110500 4.39520300 5.28314300 H 3.60764700 6.05245300 4.90027900 H 1.41161500 5.93335400 6.14370200 C 3.80295400 2.27025400 -1.46517000 C 4.56769700 3.43090300 -1.68278300 C 3.91973500 1.24461900 -2.41172500 C 5.37449700 3.56779900 -2.80020800 H 4.50075100 4.26429100 -0.97528100 C 4.73342900 1.36059700 -3.53422700 H 3.36528000 0.31180200 -2.27166100 C 5.45907400 2.53683500 -3.74627700 H 5.95327200 4.47816100 -2.97874000 H 4.77818300 0.53293000 -4.24645500 O 6.24591300 2.76639200 -4.81432900 C 6.41869600 1.74720000 -5.76188500 H 5.47069300 1.47444500 -6.26115600 H 7.11643800 2.12917400 -6.51868900 H 6.85552800 0.83888800 -5.30680600 N 0.75919400 3.69089900 3.71151900 N 0.93477100 2.15171800 1.64512400 N -1.38055600 0.99740700 1.59491300 Rh -0.64675700 2.46258800 2.84451100 C -4.92466700 1.87290600 -0.88572600 C -3.72165100 2.10595000 -1.53595700 C -2.75184700 2.91673700 -0.94203500 C -4.13083000 3.23959500 0.91862300 C -5.13207200 2.45603300 0.36796800 H -5.69335300 1.24864300 -1.34904600 H -3.52294800 1.66567800 -2.51718100 H -4.23463900 3.70580000 1.90278200 H -6.06348300 2.30518600 0.91888000 C -1.46226100 3.23525300 -1.56673300 C -0.93220400 2.73309200 -2.74937100 C 0.35799200 3.13392300 -3.16179000 H -1.49955900 2.01632700 -3.35151200 C 0.47217900 4.56328700 -1.21183900 C 1.03386900 4.09584000 -2.39462600 H 2.04137300 4.40494800 -2.68629600 C 1.05566600 5.50340400 -0.26191100 C 2.25811500 6.18205700 -0.48890900 C 0.78767700 6.62377100 1.77137100 C 2.72824600 7.09671800 0.43899300 H 2.80928800 5.99275200 -1.41486200 C 1.96577800 7.32701700 1.59260800 H 0.16344200 6.76817900 2.65867800 H 3.66183400 7.63780500 0.26382000 H 2.28014200 8.05007000 2.34946300 C 1.04561300 2.51119700 -4.30599900 C 2.01097200 3.21518800 -5.04952300 C 0.83138800 1.16995200 -4.64425500 C 2.74179700 2.60287000 -6.05097400 H 2.18938900 4.27406500 -4.83881500 C 1.56229900 0.53553900 -5.64850200 H 0.09831900 0.58304300 -4.08031000 C 2.53652300 1.25010500 -6.34952700 H 3.49458100 3.15482600 -6.62184400 H 1.37261000 -0.51956200 -5.85830900 O 3.33718300 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-1.13919200 0.13004000 H 6.51360600 0.24825700 0.78979700 C 7.25392000 -2.92017200 -1.32307200 H 5.15666700 -2.94997100 -1.76348500 C 8.29063300 -2.27936400 -0.63505100 H 8.83052600 -0.64767700 0.64962000 H 7.44014900 -3.81835000 -1.91559100 O 9.57319800 -2.67863200 -0.64758100 C 9.92896000 -3.80711900 -1.39773100 H 9.71243600 -3.67048800 -2.47298900 H 11.00997700 -3.94943400 -1.27234500 H 9.40937100 -4.71628500 -1.04405200 O -0.66690200 2.40528200 -0.22225800 H -0.16843300 2.72058600 -0.98576500 O -0.01230700 -1.56390600 0.38828800 H -0.70302000 -1.85657400 0.99421800 H -2.23071200 2.24013800 -0.64653100 H -4.77143600 0.86064400 -0.80489900 O -4.10600600 1.00552700 -3.42771000 H -3.86680700 1.67635400 -2.76776500 H -4.37979000 0.25311400 -2.87184200 H -1.85751600 0.33892500 0.53392100 86 COA4-ModelS C -3.45185100 4.76010900 -1.18121800 C -2.37628000 5.52330600 -1.61971000 C -1.21857300 4.91017100 -2.10403700 C -1.16245400 3.52094900 -2.15462900 C -2.24332200 2.74576300 -1.73482000 C 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H 5.23027500 2.07870600 -0.44806100 C 8.13638500 0.40441900 0.09889300 H 8.29632700 -1.63062200 0.75930200 H 7.65250100 2.42073800 -0.55762700 O 9.47837900 0.48713700 0.06558400 C 10.07580300 1.69568900 -0.31213900 H 9.80114500 2.52119300 0.36998000 H 11.16235900 1.54738900 -0.26420500 H 9.80401200 1.98473000 -1.34397900 O -1.92890800 -1.39355800 1.38373300 H -1.44521200 -1.40695900 2.21616900 O 0.17688900 0.18059900 -1.74856300 H -0.39988100 0.06866800 -2.51227900 N -4.26463500 -2.53526500 0.02480300 H -3.38716700 -2.25378100 0.48534800 C -4.40285900 -3.97411500 0.14622100 H -3.76962900 -4.47057800 -0.61720900 H -5.43972000 -4.25154100 -0.12345900 C -4.04293100 -4.52322700 1.51759000 H -4.68259600 -4.09578100 2.30756100 H -4.14375300 -5.61987800 1.56456900 H -2.99984800 -4.26198500 1.76759400 H -3.31158200 -0.49307800 1.48819400 H -6.07533000 0.16793800 1.00440900 O -4.65326100 2.75722500 2.07771500 H -4.43344000 1.81728100 2.21055600 H -5.05313200 2.71411900 1.19921700 H -2.13708500 -0.61660800 -0.92300800 83 TSCOA2-Model2 (Frequency = 759.8i) C -4.44027100 -2.31670100 -3.46705900 C -3.73293700 -3.15376600 -4.31724100 C -2.49434200 -3.68564600 -3.94240200 C -1.99917400 -3.37488200 -2.67839900 C -2.70535500 -2.54850400 -1.80670500 C -3.94691100 -1.97090200 -2.18135700 H -5.40008300 -1.88844000 -3.77469100 H -4.15316000 -3.39056600 -5.30113200 H -1.03425500 -3.77698900 -2.34758800 H -2.25445800 -2.33089100 -0.83425700 O -4.61081800 -1.11539000 -1.44078600 C -3.41263600 -0.04516300 -0.23343800 H -3.59056700 -0.75897500 0.57487100 H -2.71378900 -0.32645000 -1.00306400 C -4.19081200 1.24966500 -0.28854100 C -4.53409700 1.87004700 1.06118800 H -5.04797600 1.10646400 1.68015300 H -5.29749000 2.64493600 0.83728400 O -3.62012000 2.18767600 -1.15791200 H -1.93799800 -4.34041600 -4.61983900 Rh -0.61398800 0.70519200 0.13817500 N 0.04405400 1.14346600 2.01298500 N 1.38161700 0.62135300 -0.17948600 N -0.51955100 0.30670900 -1.95161100 C 1.39867400 1.07165900 2.13448400 C 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-0.58403200 0.23643700 H 6.14963200 0.74540500 0.90254900 C 7.00970400 -2.36476600 -1.25122500 H 4.91893300 -2.45323800 -1.71349000 C 8.01913500 -1.70266700 -0.54306000 H 8.49514800 -0.07519000 0.77186900 H 7.22975500 -3.24737000 -1.85539300 O 9.31356000 -2.06135800 -0.54857600 C 9.71207600 -3.16642300 -1.31211200 H 9.50235400 -3.01971300 -2.38737300 H 10.79566000 -3.27698200 -1.17731000 H 9.21747700 -4.09665000 -0.97794500 O -1.16996600 2.67219800 -0.17286600 H -0.56450900 3.11893500 -0.77374000 O -0.26080800 -1.25491000 0.44918700 H -0.96301400 -1.59290400 1.01741600 N -3.40092100 2.43011600 1.77314200 H -2.63885500 2.65454000 1.12195400 C -3.70264500 3.64269000 2.51577400 H -2.92563700 3.79083900 3.29288200 H -4.64746300 3.49257400 3.07082300 C -3.77752900 4.87763500 1.63510500 H -4.53766700 4.76095400 0.84417200 H -4.02065000 5.78729600 2.20743900 H -2.80952300 5.03630500 1.12955500 H -2.70325400 2.44035700 -0.85530100 H -5.16271500 0.95160700 -0.72632700 O -4.52623300 0.93941300 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1.56311900 0.73113800 C -0.27591900 -2.65454800 -0.85183200 C -2.56405000 -2.92210300 -1.23000000 C 1.01614500 0.35956900 0.72497200 C 0.74558400 -1.76191700 -0.28598800 C 0.27666400 1.56265200 1.10257300 C -1.79394100 2.62096400 1.00729100 C -0.00804600 -3.91190100 -1.38392500 C -2.36019900 -4.18962600 -1.77014100 H -3.56656100 -2.48805400 -1.09095400 C 2.38908200 0.15749900 0.82272900 C 2.11216800 -1.98878400 -0.22978700 C 0.83263000 2.61810800 1.81972100 C -1.27976800 3.73529200 1.66867500 H -2.83965600 2.59223300 0.69701100 C -1.06429700 -4.68466200 -1.85580200 H 1.01861300 -4.28185900 -1.42586600 H -3.21709600 -4.77084700 -2.11708400 C 2.96400700 -1.02297200 0.33947400 H 3.01299400 0.94374300 1.25244900 H 2.52969800 -2.89779800 -0.66865700 C 0.04065700 3.72515200 2.09648600 H 1.88108900 2.58552200 2.12128500 H -1.93808100 4.58959100 1.83584900 H -0.87249200 -5.67298400 -2.28135800 C 4.41864500 -1.23357300 0.39713500 H 0.46355600 4.58246200 2.62625000 C 4.96403000 -2.52292900 0.52972600 C 5.30769200 -0.15521600 0.31785200 C 6.33094600 -2.72156000 0.58482400 H 4.29933000 -3.38744700 0.62446900 C 6.68583400 -0.33996700 0.36172700 H 4.92007500 0.86001800 0.18433700 C 7.20922600 -1.63082700 0.49837100 H 6.76077700 -3.71944600 0.70368700 H 7.34035600 0.52991900 0.27790700 O 8.51954200 -1.91844600 0.55554400 C 9.45129000 -0.87439800 0.47827500 H 9.32956200 -0.15360800 1.30721100 H 10.44845800 -1.32724600 0.54946400 H 9.37789000 -0.32876200 -0.47996800 O -2.44234900 -0.80056300 1.67873700 H -1.86973500 -0.61506000 2.43149400 O -1.06792000 0.12920500 -1.99096700 H -1.01315800 1.11220900 -2.08953400 N -4.96865100 -1.78057100 0.50917200 H -4.18953000 -1.62364300 1.16436300 C -5.63230600 -3.03273300 0.80749200 H -4.93502000 -3.86245500 0.57457600 H -6.47846600 -3.15045900 0.10272900 C -6.12331700 -3.18549500 2.23804700 H -6.86509100 -2.41432600 2.50189400 H -6.59595900 -4.16742100 2.40130900 H -5.28396600 -3.09329800 2.94781200 H -3.71158200 0.38553300 1.69420000 H 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3.96751300 -0.65619400 C -2.90023000 2.44231300 -1.90163000 C -3.26109400 4.87511500 -0.59140900 H -5.27748200 4.17208500 -0.18765300 C -1.84111700 3.34720000 -1.79743700 H -2.72621000 1.48899900 -2.40634600 C -2.02077300 4.56973600 -1.15931400 H -3.41109900 5.82943000 -0.07690900 H -0.85927800 3.03724300 -2.17356600 H -1.18900900 5.27637100 -1.08262600 H -5.23013500 -5.90201200 1.95721500 Rh -0.26094400 0.01112300 -0.22521900 N 0.05615900 1.73741400 0.86296900 N 1.70572300 -0.20631200 0.28378100 N 0.11372500 -1.83168100 -1.00242900 C 1.36633400 1.93377600 1.18895300 C -0.86279500 2.62084000 1.25411800 C 2.34389300 -1.21504300 -0.31082900 C 2.31493600 0.88311400 0.74878700 C 1.42083900 -2.21019500 -0.90374500 C -0.80747600 -2.70336300 -1.42048800 C 1.75490600 3.06029900 1.90850300 C -0.53749400 3.75961200 1.98522800 H -1.89507100 2.40345500 0.96025300 C 3.73595400 -1.21249600 -0.35334100 C 3.70602300 0.94724600 0.73769600 C 1.81976900 -3.48270600 -1.30223200 C -0.46688800 -3.99506900 -1.81244800 H -1.84317400 -2.34090900 -1.43597600 C 0.79468700 3.98456400 2.31007300 H 2.80732200 3.20141900 2.16629900 H -1.32858100 4.45387700 2.27684500 C 4.43740500 -0.12505300 0.19684100 H 4.28414800 -2.01092800 -0.86142800 H 4.23314500 1.81724600 1.13867400 C 0.86732900 -4.38426600 -1.76750900 H 2.87048800 -3.77114200 -1.21717500 H -1.25071800 -4.67721300 -2.14799500 H 1.08834300 4.86994100 2.87989100 C 5.91102400 -0.09175000 0.17095000 H 1.16605300 -5.39001100 -2.07453200 C 6.60974600 1.11266400 -0.02336800 C 6.66309900 -1.25810700 0.34206900 C 7.99221100 1.14487700 -0.04637200 H 6.05315000 2.03977900 -0.19312100 C 8.05563200 -1.24176300 0.32794100 H 6.15038200 -2.20835100 0.52336100 C 8.73191800 -0.03312700 0.13155400 H 8.54039700 2.07586000 -0.21277700 H 8.60057300 -2.17564700 0.48136000 O 10.07074600 0.09475600 0.09794500 C 10.86638200 -1.04568900 0.25757400 H 10.67682500 -1.79395600 -0.53393800 H 11.91292800 -0.72132600 0.19047800 H 10.70763300 -1.52451200 1.24139000 O 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10.34077000 -1.98081300 -1.07762800 H 10.12201600 -1.65121000 -2.10982000 H 11.40773000 -1.82050200 -0.87622900 H 10.12481400 -3.06195900 -0.99772600 O -0.23073700 1.31364200 0.19877400 H -0.51396300 1.69894000 -0.64006500 O -1.22950800 -2.61766300 -0.02722500 H -1.68950100 -2.87246500 0.78309200 H -5.62215900 -1.90074100 1.43454500 O -5.43074400 -1.59278300 2.33703400 H -5.58738700 -0.64336400 2.23196600 H -2.27137000 -0.22292600 0.27999600 84 COA4-KetoneS C -4.32049800 -3.74924400 0.09264800 C -3.49179700 -4.83976000 0.30512500 C -2.52807100 -4.83568800 1.32344700 C -2.44321200 -3.71092000 2.15073500 C -3.27906300 -2.61462500 1.96372500 C -4.26605300 -2.58482300 0.92463800 H -5.06577300 -3.74928400 -0.70995200 H -3.59327000 -5.72227900 -0.34007700 H -1.71503200 -3.69558200 2.97183900 H -3.22347600 -1.74538700 2.63252600 O -5.01548700 -1.57255500 0.71817900 C -2.98184700 0.13842200 -0.01567000 H -3.54589800 0.58003200 0.82224600 H -2.41395000 -0.71711700 0.43850200 C -3.83130200 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-0.12054700 H 8.13225200 2.46800800 -0.70606200 H 8.36829900 -1.66928200 0.47578600 O 9.73929700 0.60293200 -0.16421200 C 10.58634800 -0.47245400 0.13738300 H 10.44092800 -1.31707200 -0.56032200 H 11.61660200 -0.10772800 0.03841300 H 10.43677400 -0.83464700 1.17070900 O -0.55356800 0.71638200 -1.79247100 H -0.93576700 0.05989000 -2.38995100 O -0.44557100 -0.69530600 1.98389100 H -0.92870300 -1.53098300 2.05470100 H -5.14058900 -0.15328500 1.85359300 O -5.15619300 0.79080600 2.13746100 H -5.57435400 1.19024900 1.36334600 H -2.37982700 0.91663700 -0.52069200 81 COA3-Ketone2 C -6.32433600 -2.73648700 1.33238200 C -6.37326100 -4.09921500 1.60420300 C -5.19402400 -4.82897000 1.74861500 C -3.97005300 -4.17443500 1.62679800 C -3.89873700 -2.80781700 1.36084500 C -5.09053000 -2.09240200 1.21164000 H -7.23551600 -2.14381600 1.20913200 H -7.34403100 -4.59531700 1.69866300 H -3.03627800 -4.73338400 1.74559100 H -2.91889500 -2.31512800 1.29093100 O -5.14509300 -0.74476000 0.97730500 C -4.02069400 -0.09999900 0.38638400 H -4.11921100 0.96117000 0.65986700 H -3.04755700 -0.48371800 0.74669600 C -4.16913200 -0.32252200 -1.10789900 C -5.06330000 0.63179200 -1.88774900 H -6.07136300 0.18091500 -1.88930700 H -4.71975500 0.65697600 -2.93816000 O -3.74738300 -1.30435700 -1.67428600 O -5.21049000 1.91227900 -1.33898000 C -4.13235100 2.75142700 -1.32502700 C -4.31095500 3.96751300 -0.65619400 C -2.90023000 2.44231300 -1.90163000 C -3.26109400 4.87511500 -0.59140900 H -5.27748200 4.17208500 -0.18765300 C -1.84111700 3.34720000 -1.79743700 H -2.72621000 1.48899900 -2.40634600 C -2.02077300 4.56973600 -1.15931400 H -3.41109900 5.82943000 -0.07690900 H -0.85927800 3.03724300 -2.17356600 H -1.18900900 5.27637100 -1.08262600 H -5.23013500 -5.90201200 1.95721500 Rh -0.26094400 0.01112300 -0.22521900 N 0.05615900 1.73741400 0.86296900 N 1.70572300 -0.20631200 0.28378100 N 0.11372500 -1.83168100 -1.00242900 C 1.36633400 1.93377600 1.18895300 C -0.86279500 2.62084000 1.25411800 C 2.34389300 -1.21504300 -0.31082900 C 2.31493600 0.88311400 0.74878700 C 1.42083900 -2.21019500 -0.90374500 C -0.80747600 -2.70336300 -1.42048800 C 1.75490600 3.06029900 1.90850300 C -0.53749400 3.75961200 1.98522800 H -1.89507100 2.40345500 0.96025300 C 3.73595400 -1.21249600 -0.35334100 C 3.70602300 0.94724600 0.73769600 C 1.81976900 -3.48270600 -1.30223200 C -0.46688800 -3.99506900 -1.81244800 H -1.84317400 -2.34090900 -1.43597600 C 0.79468700 3.98456400 2.31007300 H 2.80732200 3.20141900 2.16629900 H -1.32858100 4.45387700 2.27684500 C 4.43740500 -0.12505300 0.19684100 H 4.28414800 -2.01092800 -0.86142800 H 4.23314500 1.81724600 1.13867400 C 0.86732900 -4.38426600 -1.76750900 H 2.87048800 -3.77114200 -1.21717500 H -1.25071800 -4.67721300 -2.14799500 H 1.08834300 4.86994100 2.87989100 C 5.91102400 -0.09175000 0.17095000 H 1.16605300 -5.39001100 -2.07453200 C 6.60974600 1.11266400 -0.02336800 C 6.66309900 -1.25810700 0.34206900 C 7.99221100 1.14487700 -0.04637200 H 6.05315000 2.03977900 -0.19312100 C 8.05563200 -1.24176300 0.32794100 H 6.15038200 -2.20835100 0.52336100 C 8.73191800 -0.03312700 0.13155400 H 8.54039700 2.07586000 -0.21277700 H 8.60057300 -2.17564700 0.48136000 O 10.07074600 0.09475600 0.09794500 C 10.86638200 -1.04568900 0.25757400 H 10.67682500 -1.79395600 -0.53393800 H 11.91292800 -0.72132600 0.19047800 H 10.70763300 -1.52451200 1.24139000 O 0.54404400 0.99904600 -1.81070200 H 0.02143400 0.76385600 -2.58564200 O -1.14141500 -1.01372200 1.31498300 H -1.20783500 -0.43690200 2.08573000 H -6.13540700 0.99902200 1.59961400 O -6.20706000 1.94624500 1.41630800 H -6.15083300 1.97523800 0.45106000 H -1.69005300 0.27931600 -0.80685900 81 TSCOA2-Ketone2 (Frequency = 771.2i) C -5.40132900 -0.89421500 -3.17624800 C -5.19357500 -1.65895500 -4.31871900 C -4.52765900 -2.88488300 -4.25155400 C -4.08858600 -3.34735800 -3.01003200 C -4.30040100 -2.59539500 -1.85914000 C -4.95582800 -1.34389600 -1.91388100 H -5.92746600 0.06328100 -3.22628100 H -5.55804400 -1.28786000 -5.28249100 H -3.57859200 -4.31346700 -2.93365100 H -3.97038800 -2.97076600 -0.88438600 O -5.11686800 -0.60566800 -0.82577000 C -3.42124100 -0.16105400 -0.12251200 H -3.74074600 -0.27225200 0.91646700 H -2.97066000 -1.01503300 -0.62784700 C -3.50816300 1.18256400 -0.76702900 C -3.91062400 2.33544900 0.12210200 H -4.94228600 2.14080900 0.47607900 H -3.96895200 3.22477400 -0.54099200 O -3.26959400 1.34052000 -1.94915100 H -4.36923400 -3.48182300 -5.15496900 Rh -0.41690800 0.16947200 0.11324000 N 0.11896000 0.75179800 1.99063000 N 1.56444400 0.06615700 -0.05672400 N -0.22938300 -0.46593800 -1.87874300 C 1.46787400 0.78361100 2.17889000 C -0.70175000 1.15967600 2.96238300 C 2.07851300 -0.44430600 -1.17714300 C 2.28690400 0.34195600 1.03312200 C 1.06204800 -0.75398300 -2.20320500 C -1.19682100 -0.73000000 -2.75692200 C 2.00465100 1.21230400 3.38969100 C -0.22084800 1.59757200 4.19265100 H -1.77137800 1.16469800 2.70996400 C 3.45394100 -0.64383700 -1.26381000 C 3.66583500 0.16033600 1.00267300 C 1.38200800 -1.32340900 -3.43107300 C -0.94328500 -1.31399100 -3.99703500 H -2.21486700 -0.43123500 -2.48732400 C 1.15238900 1.61932900 4.41039200 H 3.08829500 1.23568600 3.52533800 H -0.92621400 1.92092300 4.96127400 C 4.27248000 -0.33013300 -0.16625300 H 3.90416000 -1.02354200 -2.18442000 H 4.27425900 0.35319300 1.89002700 C 0.36673300 -1.61601200 -4.33794800 H 2.42390300 -1.54633900 -3.67176500 H -1.78635100 -1.52158400 -4.66076500 H 1.56119700 1.95961200 5.36513600 C 5.73068200 -0.52915300 -0.22747600 H 0.60474100 -2.07461600 -5.30115000 C 6.60906000 0.33818400 0.44582400 C 6.28951300 -1.58750500 -0.95113900 C 7.97859100 0.15567500 0.39284300 H 6.20784500 1.19451300 0.99730500 C 7.66566000 -1.78933700 -1.00841900 H 5.63381800 -2.30054300 -1.46101100 C 8.52344900 -0.91314000 -0.33404300 H 8.66716100 0.83550800 0.90122000 H 8.05582300 -2.63908300 -1.57249300 O 9.86301600 -1.01464300 -0.32535000 C 10.47320100 -2.05504600 -1.03773300 H 10.24675400 -2.00119300 -2.11828100 H 11.55675200 -1.94728100 -0.90023000 H 10.16606500 -3.04738200 -0.65998100 O -0.54181400 2.16609700 -0.29294700 H -0.92795500 2.25923800 -1.17458400 O -0.39679500 -1.81125900 0.50522100 H -0.78718800 -1.95653600 1.37513900 N -3.00879000 2.47059100 1.24262000 H -2.05258000 2.57776600 0.85872800 C -3.33713800 3.55748700 2.14299100 H -2.68514400 3.47001900 3.03475900 H -4.36925900 3.40432100 2.51334600 C -3.19484600 4.95463300 1.56083200 H -3.89852600 5.12857100 0.73066800 H -3.38821000 5.72901800 2.32042400 H -2.17441900 5.10866800 1.16998100 H -6.13645800 0.94749200 -1.27253600 O -6.38458900 1.81933100 -1.63587100 H -5.60344700 2.04752800 -2.15385100 H -2.04878200 0.21468900 0.39901000 81 COA3-Ketone2 C -5.31459700 -2.44530900 -0.51175700 C -5.20267700 -3.83331400 -0.53272400 C -4.90579200 -4.54586700 0.63138400 C -4.72598800 -3.85430500 1.82854300 C -4.83690000 -2.46565700 1.85836800 C -5.13035600 -1.74743700 0.69168300 H -5.53669200 -1.87687900 -1.41941600 H -5.35869800 -4.36737500 -1.47627800 H -4.50155900 -4.40024300 2.75043600 H -4.70510700 -1.90566000 2.78997500 O -5.24462300 -0.40371600 0.74695600 C -3.04629600 0.35721500 1.36759800 H -3.41066000 0.78633400 2.31716900 H -2.66296700 -0.65215000 1.56684200 C -4.07413800 0.37587200 0.22553300 C -4.65693400 1.78263200 0.07310600 H -5.18108600 2.08381700 1.00116500 H -5.42310400 1.70864400 -0.72465300 O -3.57940500 -0.12198300 -0.88542700 H -4.82820600 -5.63745800 0.60754400 Rh -0.55009100 0.49728400 0.42674400 N 0.04447900 2.43153900 0.75169600 N 1.30299000 0.29903300 0.01992700 N -0.56011600 -1.46767600 -0.20614800 C 1.38351200 2.58398100 0.58506400 C -0.74052800 3.49576500 0.93321900 C 1.76374700 -0.94222600 -0.21347700 C 2.10954700 1.35053600 0.24919200 C 0.70065600 -1.94526600 -0.36632100 C -1.61551300 -2.24391800 -0.45073200 C 1.97595700 3.83870600 0.68077900 C -0.20377800 4.77794000 1.03054100 H -1.83098300 3.31383600 0.94312300 C 3.13460300 -1.14891900 -0.30579400 C 3.48534900 1.18547400 0.16373200 C 0.92215500 -3.27484300 -0.70081900 C -1.45527700 -3.58999400 -0.78492900 H -2.59660000 -1.72905500 -0.44821000 C 1.17095900 4.94861800 0.91973300 H 3.05426400 3.94741700 0.54474700 H -0.87379900 5.62697300 1.18096900 C 4.02459400 -0.07866500 -0.12618100 H 3.51659600 -2.14632300 -0.53521700 H 4.14832900 2.02846200 0.37277400 C -0.17502600 -4.11401900 -0.89076800 H 1.94124500 -3.64908200 -0.82253900 H -2.35021700 -4.19444600 -0.95513900 H 1.61696800 5.94361700 0.99459700 C 5.47957600 -0.27555100 -0.21565200 H -0.02137100 -5.16634600 -1.14356500 C 6.32069800 0.74141000 -0.70205700 C 6.07453600 -1.47697000 0.18448800 C 7.68836900 0.56086200 -0.78708100 H 5.88720200 1.68312900 -1.05334500 C 7.45038100 -1.67121900 0.11306800 H 5.45423800 -2.27805100 0.59878100 C 8.27055000 -0.64837500 -0.37763900 H 8.34580700 1.34071700 -1.17975200 H 7.87225400 -2.61938700 0.45255600 O 9.60496300 -0.73204100 -0.49168400 C 10.25107600 -1.91645800 -0.11185500 H 9.90678500 -2.78055500 -0.70865200 H 11.32361300 -1.76956800 -0.29180900 H 10.09940100 -2.14103800 0.95955700 O -1.14733300 1.16862100 -1.36460200 H -1.94675800 0.62762900 -1.53646000 O 0.01904100 -0.19750600 2.24796300 H -0.27964700 0.42167500 2.92477900 N -3.59830600 2.72363600 -0.25117700 H -2.87066900 2.22744000 -0.78495000 C -4.03829100 3.84010000 -1.07440800 H -3.31277500 4.67328700 -0.97333900 H -4.98912200 4.22560100 -0.66049300 C -4.19085000 3.47129900 -2.54047700 H -4.85264200 2.59820900 -2.67766200 H -4.58942000 4.30540100 -3.14087500 H -3.20878600 3.19017300 -2.95935700 H -6.28024400 0.20188300 -2.07315300 O -5.58436200 0.08989500 -2.72934900 H -4.77725000 0.01754100 -2.16099800 H -2.25375700 1.09959400 1.06627600 83 COA5-ModelS C -0.83487000 4.37488800 1.52500900 C -2.22466100 4.45237800 1.47398400 C -2.99402900 3.29081300 1.53398200 C -2.36196200 2.05207800 1.64656200 C -0.97293600 1.96052500 1.69295900 C -0.21184500 3.13177600 1.64131700 H -0.20939400 5.27120800 1.48066500 H -2.70977700 5.42958100 1.38908600 H 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-2.20044300 C 0.22945000 -2.89354100 -0.36527200 C 2.52416500 -3.28901800 -0.51163300 C -1.20260400 0.26598600 -1.43821000 C -0.83513500 -1.92016400 -0.60262300 C -0.50302000 1.41685800 -2.01220000 C 1.58247800 2.20277100 -2.73624300 C 0.02515300 -4.16772900 0.16424600 C 2.38144600 -4.57026900 -0.00084900 H 3.50878500 -2.88898500 -0.77730800 C -2.55172200 0.17523000 -1.13299200 C -2.17836300 -2.03593200 -0.27030500 C -1.09917100 2.63813100 -2.33177400 C 1.03906000 3.42820200 -3.09765100 H 2.64888500 1.95778900 -2.82607900 C 1.10677400 -5.01706300 0.34749000 H -0.98601300 -4.48707900 0.42741600 H 3.26430600 -5.20097700 0.12732100 C -3.07407700 -0.98707300 -0.53911900 H -3.21223400 1.01556000 -1.36374500 H -2.53194600 -2.93637900 0.23919100 C -0.32179800 3.65155300 -2.87753300 H -2.16428300 2.79138300 -2.14100400 H 1.67986000 4.20255500 -3.52476400 H 0.95867700 -6.01887300 0.75865600 C -4.50113500 -1.09128400 -0.18822900 H -0.77476600 4.61415800 -3.12868100 C -5.15762400 -2.33527600 -0.15869900 C -5.25997800 0.04007300 0.13447400 C -6.49442900 -2.44037200 0.18102600 H -4.61165000 -3.24214300 -0.43685300 C -6.60642100 -0.04840900 0.48084300 H -4.78490700 1.02656600 0.14361200 C -7.23537400 -1.29664600 0.50875500 H -7.00679700 -3.40606300 0.19362100 H -7.14930400 0.86409400 0.73682400 O -8.52867200 -1.49484500 0.83099800 C -9.31871000 -0.39013500 1.16471600 H -9.39116800 0.33267900 0.33087800 H -10.32487600 -0.76753400 1.38966100 H -8.93318600 0.13901600 2.05594900 H 1.60798500 -0.23889000 2.35636800 O 0.91746000 -0.76431200 1.92374000 H 1.20843900 -0.72839200 0.99338300 H 3.67415400 1.94617200 -0.10884100 H 3.10855700 4.32087000 1.30539200 O 3.39868400 0.01376500 -1.66818500 H 4.06732100 -0.61229100 -1.36826700 83 TSCOA3-ModelS (Frequency = 557.7i) C -2.17793200 -2.10700500 -2.64751400 C -1.05409900 -2.31635300 -3.44096400 C 0.12191800 -2.82577000 -2.88910100 C 0.15634600 -3.11134400 -1.52214000 C -0.95901200 -2.89801000 -0.71866600 C -2.16647400 -2.40768200 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0.07698000 N -0.39547600 0.67321900 2.02320700 N 0.93057800 0.36174900 -0.14605300 N -0.59513000 1.34448500 -1.95123400 C 0.75029600 -0.05487700 2.15968000 C -1.17103000 0.86682000 3.09375600 C 1.40366500 0.17064900 -1.40385000 C 1.51077500 -0.24419800 0.91996400 C 0.54173700 0.76447100 -2.43109800 C -1.48907100 1.85827600 -2.80397100 C 1.11543800 -0.59496200 3.39106800 C -0.85662500 0.36729900 4.34982400 H -2.08693900 1.44729800 2.93165300 C 2.54858800 -0.58609000 -1.61221900 C 2.65879500 -1.00729000 0.75050000 C 0.79473400 0.71845400 -3.80076900 C -1.29517000 1.83637500 -4.17897900 H -2.38664100 2.27934300 -2.33592100 C 0.30637400 -0.38271900 4.49972100 H 2.03062200 -1.18564500 3.47480300 H -1.52553100 0.56233700 5.19126000 C 3.20981700 -1.18355300 -0.52865000 H 2.93450900 -0.72023500 -2.62653100 H 3.10598600 -1.51809400 1.60767900 C -0.12957900 1.26244900 -4.68410900 H 1.70785900 0.24454400 -4.16922800 H -2.05235600 2.26207800 -4.84088500 H 0.58024400 -0.80224200 5.47085400 C 4.41036700 -2.01223100 -0.72785200 H 0.05380000 1.22994000 -5.76115100 C 5.44263000 -2.03627600 0.22632200 C 4.55983400 -2.81366700 -1.86446000 C 6.56878500 -2.81963800 0.04828200 H 5.37001300 -1.40157200 1.11545800 C 5.68545700 -3.61154800 -2.05639800 H 3.76009700 -2.84429300 -2.61202500 C 6.70240900 -3.61825500 -1.09619700 H 7.38008300 -2.83140500 0.78093100 H 5.74999700 -4.23243900 -2.95252100 O 7.82994200 -4.34934200 -1.18344700 C 8.02302600 -5.16553100 -2.30329800 H 8.04663700 -4.58005100 -3.24105600 H 8.99278200 -5.66428300 -2.17671700 H 7.23724700 -5.93849000 -2.39064700 H -2.67211600 -2.35443100 1.31690300 O -2.37463700 -2.09536300 2.21312700 H -3.16617500 -1.66255500 2.56049700 H -5.04829300 0.91483100 -0.37720100 H -4.80461900 -1.64972400 -1.39403300 O -2.79816000 1.69998600 0.09736200 H -3.14480700 1.96246600 0.96148200 83 COA6-ModelS C -0.05895900 3.51727100 1.60680100 C -1.19907700 4.30608300 1.55779100 C -2.47704700 3.74460500 1.67408800 C -2.57611200 2.36284300 1.85370500 C -1.44437500 1.55681300 1.89125300 C -0.13485900 2.10470600 1.77768600 H 0.94025000 3.96560600 1.53611600 H -1.09337300 5.39025300 1.42966700 H -3.56347900 1.89660800 1.97255800 H -1.52765900 0.47178000 2.03331400 O 0.92264400 1.36292200 1.81926400 C 3.25144100 1.89247900 -0.23648300 H 2.25842500 2.27834900 0.03705300 H 3.83168700 2.70380500 -0.71222900 C 3.92879300 1.45179800 1.07662000 C 3.82369100 -0.04916800 1.32241900 H 2.78077200 -0.41155400 1.28834500 H 4.20810600 -0.27440200 2.33033000 O 3.42180000 2.16681700 2.14568500 O 4.54851500 -0.77668400 0.32543400 C 5.86510400 -1.07565500 0.48835800 C 6.43171700 -1.89027200 -0.49938100 C 6.65003300 -0.62903000 1.55422100 C 7.76873600 -2.25660500 -0.41993600 H 5.79942100 -2.22653400 -1.32732100 C 7.99092800 -1.00864700 1.62112500 H 6.23273000 0.01860900 2.32866400 C 8.55889500 -1.81975500 0.64401500 H 8.19827900 -2.89402300 -1.19843000 H 8.59897300 -0.65297600 2.45816400 H 9.61125900 -2.10848100 0.70749800 H -3.37074600 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5.20563700 -2.51997000 H 0.95753700 -5.59458300 0.22721700 C -4.94082100 -1.19524600 -0.15651700 H -1.93078400 5.24604800 -2.08046200 C -5.49549600 -2.45714500 -0.43232700 C -5.76762800 -0.24152000 0.44649100 C -6.81237800 -2.74724000 -0.12353000 H -4.88518200 -3.21915400 -0.92761600 C -7.09369100 -0.51948900 0.76837500 H -5.35895300 0.74075000 0.70556800 C -7.62705500 -1.78048800 0.48253700 H -7.25211600 -3.72250400 -0.34839900 H -7.69555800 0.25229000 1.25286300 O -8.89342700 -2.15150200 0.74938700 C -9.75742300 -1.22912100 1.35023800 H -9.89869900 -0.32854400 0.72449400 H -10.72803900 -1.72733700 1.47217000 H -9.39548900 -0.91287900 2.34592700 H 0.67901900 -0.30138300 1.86315700 O 0.58752200 -1.29179800 1.92563700 H 0.60651900 -1.44379900 2.87522600 H 5.01282600 1.68178200 1.00491000 H 2.44512100 1.96087100 2.17194500 O 3.02987800 0.85301600 -1.20182800 H 3.71316800 0.17006200 -1.08230300 80 COA5-Model2 C 1.62568600 -3.02686100 1.01531500 C 2.88093700 -3.58159500 0.77047100 C 4.03045000 -3.03173200 1.33490700 C 3.91265400 -1.91070600 2.15831700 C 2.67040700 -1.33440500 2.39254000 C 1.51819000 -1.88661600 1.81986500 H 0.72113300 -3.50172400 0.62846300 H 2.95313900 -4.47592800 0.14343000 H 4.80356600 -1.46611500 2.61292400 H 2.56252500 -0.44365000 3.01879600 O 0.34947300 -1.26676400 2.09443600 C -0.73430700 -1.34193200 1.17932800 H -1.06749500 -0.30948500 0.98623600 H -0.38916700 -1.76274100 0.22184700 C -1.90884800 -2.14745700 1.67723200 C -2.32774000 -1.75955800 3.08361000 H -1.50667800 -2.05312400 3.75996600 H -3.21086600 -2.37941900 3.35201700 O -1.64094200 -3.53489000 1.70397200 H 5.00949100 -3.48151900 1.14628900 Rh -2.65706600 0.26109300 -1.27787700 N -2.69536600 2.18731000 -0.55055100 N -0.79648300 0.69851700 -1.39554600 N -1.94140600 -1.50038100 -2.00985700 C -1.44638400 2.72056800 -0.39894100 C -3.76041200 2.92603200 -0.20978200 C 0.08222200 -0.27075200 -1.78445200 C -0.35114100 1.85718500 -0.83441600 C -0.58602600 -1.50957200 -2.18302500 C -2.65408700 -2.61479600 -2.22259600 C -1.27228100 3.99647200 0.13812100 C -3.65364700 4.20679000 0.30748600 H -4.73559200 2.45113900 -0.36191800 C 1.44803000 -0.08007600 -1.63212600 C 1.00804600 2.07158900 -0.65576600 C 0.06605000 -2.67282500 -2.60252700 C -2.05757500 -3.80113400 -2.62610300 H -3.72946600 -2.50723600 -2.02953000 C -2.38003000 4.74720800 0.49769200 H -0.26243500 4.38851900 0.27660400 H -4.55555600 4.76479800 0.56902200 C 1.94326100 1.10088900 -1.05403700 H 2.14358100 -0.86409400 -1.94457700 H 1.34770700 2.97327000 -0.13822200 C -0.67325300 -3.82643100 -2.82449100 H 1.15110400 -2.67017300 -2.73500600 H -2.66947900 -4.69188800 -2.78636200 H -2.25587500 5.74746100 0.92020200 C 3.38620100 1.28790700 -0.83018500 H -0.17486700 -4.74402700 -3.14834300 C 3.97749100 2.56332000 -0.86714900 C 4.21948700 0.19845200 -0.55496400 C 5.33196400 2.73644400 -0.64217200 H 3.36243200 3.43757100 -1.10388600 C 5.58363600 0.35613100 -0.32470800 H 3.79296300 -0.80692200 -0.47192400 C 6.15156100 1.63306800 -0.36685600 H 5.79661100 3.72534200 -0.68101700 H 6.18398400 -0.52803400 -0.09599100 O 7.45750700 1.89680000 -0.15728600 C 8.32308700 0.83471900 0.11952700 H 8.35502400 0.10093600 -0.70732800 H 9.32705900 1.25989200 0.24969400 H 8.04233300 0.30353700 1.04821600 H 0.22233600 1.02790700 2.21526000 O -0.54648500 1.60652500 2.29820300 H -1.21051200 0.98870000 2.66903800 H -2.73527700 -1.92038100 0.96777600 H -1.77478700 -3.88205400 0.81548100 O -4.46092500 -0.48780500 -0.97435100 H -5.08029500 0.08592800 -0.51080500 N -2.57440700 -0.33698700 3.22842400 H -2.60193500 -0.10556200 4.22163000 C -3.80200600 0.13635600 2.60203700 H -3.72894300 -0.00500900 1.50536200 H -4.68020700 -0.46786600 2.92548300 C -4.02137500 1.59937900 2.91092600 H -3.18675200 2.20995800 2.52512600 H -4.95384000 1.96916500 2.45631700 H -4.09383100 1.77713000 3.99863000 80 TSCOA3-Model2 (Frequency = 539.7i) C -2.29340800 -2.24741800 -2.22108500 C -1.28549400 -2.54688900 -3.13164500 C -0.03632700 -2.99831800 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-3.23680700 C 1.15300400 0.16564100 3.20223900 C -0.82326300 1.21105200 4.05772200 H -2.12836700 1.99852400 2.51906400 C 2.43838100 -0.62771500 -1.77504700 C 2.62076900 -0.65920200 0.61955600 C 0.62226000 0.30017900 -4.09504100 C -1.48579300 1.33107000 -4.59575100 H -2.54072900 2.04886100 -2.81823100 C 0.36861900 0.53293700 4.28816800 H 2.08793600 -0.37979000 3.35010000 H -1.47970800 1.50783400 4.87833800 C 3.13478600 -1.04060500 -0.62968600 H 2.79529600 -0.92187400 -2.76559500 H 3.09662200 -1.02187600 1.53473700 C -0.32465200 0.69390600 -5.03177400 H 1.53267900 -0.21847700 -4.40483200 H -2.25872700 1.64677200 -5.29996400 H 0.68214000 0.28257100 5.30455100 C 4.32650500 -1.89889300 -0.73435000 H -0.16287200 0.49657300 -6.09450500 C 5.38615400 -1.79841400 0.18400600 C 4.43491300 -2.85878900 -1.74638200 C 6.49956300 -2.61421400 0.08869300 H 5.34551400 -1.04213700 0.97469000 C 5.54710400 -3.68991900 -1.85357300 H 3.61117700 -2.98994700 -2.45589700 C 6.59228800 -3.57106000 -0.93200100 H 7.33193600 -2.53133700 0.79254400 H 5.57833000 -4.43491000 -2.65142400 O 7.71034100 -4.32164000 -0.94405000 C 7.86245100 -5.29462400 -1.93787300 H 7.86366200 -4.85232000 -2.95132800 H 8.83099000 -5.78250600 -1.76712600 H 7.06753500 -6.06160000 -1.88944700 H -2.33651300 -1.79375000 1.75801500 O -2.33027100 -1.31309900 2.61307500 H -3.28627900 -1.13432000 2.66761700 H -5.15430400 1.00748200 0.03821800 H -4.88692500 0.28358700 -2.12236700 O -2.91364600 1.84168100 -0.33319700 H -3.22232100 2.31498300 0.44980700 N -5.21522600 -0.76787500 2.11324500 H -5.61712900 -1.50986400 2.68492600 C -5.54519400 0.52314600 2.68123000 H -4.94845000 1.29858200 2.16138800 H -6.61054600 0.80467800 2.50888100 C -5.21591000 0.55962700 4.15638100 H -4.14725900 0.33827000 4.31829000 H -5.43812800 1.54315500 4.59727300 H -5.79874400 -0.19229200 4.71564200 80 COA6-Model2 C 1.16025600 -0.44638600 2.16173500 C -0.21523400 -0.40746100 2.35763700 C -1.02048900 -1.51208700 2.06656400 C -0.39878500 -2.67137700 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-7.27814900 1.04372400 2.27725800 O -9.00869500 -0.56486200 0.90593400 C -9.61618000 0.09310600 1.98152900 H -9.57617000 1.19217300 1.86767800 H -10.66822700 -0.21977200 1.99906700 H -9.15082100 -0.17883800 2.94680100 H 3.79840300 -1.82264500 -0.04215000 O 4.36867300 -1.60878900 -0.83955800 H 5.19206100 -1.35749700 -0.37550800 H 5.59687800 0.88683700 -0.78171700 H 5.17926400 3.05558700 -1.04161700 O 3.17551300 0.75507300 -1.16134400 H 3.60123500 -0.14111500 -1.28731800 N 5.79168900 -0.43527100 1.42900000 H 4.83200700 -0.73034200 1.66532900 C 6.69672900 -1.03614600 2.38576200 H 7.73915500 -0.81925100 2.07953700 H 6.58599000 -0.59209900 3.40251100 C 6.45887600 -2.52887800 2.44605200 H 6.65032800 -2.99105700 1.46316700 H 7.10446400 -3.01817100 3.19137000 H 5.40717600 -2.74050100 2.70285200 81 COA5-KetoneS C 0.05675600 3.07886500 2.02862200 C -1.29212200 3.38944600 1.87419700 C -2.26234500 2.39239800 1.96933600 C -1.87869300 1.07284300 2.20703700 C -0.53245400 0.75375400 2.36666000 C 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0.36781900 C -4.90969600 -0.98965100 -0.17680400 H -1.68518100 5.48533800 -1.75732400 C -5.47266200 -2.25268300 -0.43284600 C -5.73277900 -0.02504700 0.41415900 C -6.78983300 -2.53251700 -0.11590600 H -4.86800300 -3.02441300 -0.91995100 C -7.06051500 -0.29127400 0.74181400 H -5.32108800 0.96081700 0.65481300 C -7.59995500 -1.55391300 0.47691800 H -7.23391300 -3.50921100 -0.32578100 H -7.65897000 0.49088200 1.21396200 O -8.86766800 -1.91611100 0.75205500 C -9.72721700 -0.98039500 1.33738600 H -9.86570100 -0.09007000 0.69633600 H -10.69981500 -1.47229100 1.46896800 H -9.36328800 -0.64816300 2.32729900 O 2.88816700 0.38730900 -2.15032200 H 3.01408400 1.11190900 -2.77320200 H 3.67407600 1.01171900 3.88337500 O 4.51734100 0.54069200 3.88930400 H 4.91141900 0.75061700 3.03013300 81 TSCOA3-KetoneS (Frequency = 592.1) C -4.70108400 -1.93718600 -3.02563200 C -4.14341200 -2.30416200 -4.24583000 C -2.89398500 -2.92586000 -4.30147600 C -2.21006800 -3.18135400 -3.11197400 C -2.76302000 -2.82360200 -1.88697600 C -4.02961200 -2.20068600 -1.81391700 H -5.67581400 -1.44122800 -2.97293800 H -4.69200000 -2.09934100 -5.17152000 H -1.22890200 -3.66866900 -3.13841200 H -2.23218000 -3.02923400 -0.94977600 O -4.55207000 -1.84008300 -0.65496900 C -3.50320500 -0.43166100 0.10056400 H -3.53404600 -0.87192200 1.09847400 H -2.68324300 -0.68396800 -0.56697800 C -4.59277600 0.43480400 -0.40620600 C -5.89212400 0.45986000 0.37880300 H -6.56045900 -0.27210700 -0.10145600 H -6.35399200 1.45742900 0.27069800 O -4.48790800 1.09530600 -1.42153700 O -5.76587900 0.05897800 1.71679700 C -5.10182000 0.85241500 2.60283400 C -4.69348000 0.23571800 3.79016600 C -4.82890200 2.20385300 2.38509800 C -4.04223300 0.98056400 4.76524200 H -4.87548500 -0.83543500 3.91277900 C -4.16637000 2.93532200 3.36957100 H -5.11222400 2.69292900 1.44968200 C -3.77519600 2.33651300 4.56362400 H -3.73594200 0.49006300 5.69489800 H -3.95378500 3.99365600 3.19230700 H -3.26374000 2.92255700 5.33306000 H -2.46047900 -3.21457500 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1.50095500 0.15855700 5.82468500 C 5.24570600 -1.67707400 -0.33753800 H 0.05498000 -0.63142500 -5.50573800 C 6.27871800 -1.25494400 0.51839300 C 5.56983100 -2.60602500 -1.33198800 C 7.56813400 -1.73660000 0.38255800 H 6.07034700 -0.50713300 1.29023800 C 6.86194900 -3.10351800 -1.47997500 H 4.78553000 -2.98235300 -1.99654200 C 7.87503400 -2.66881800 -0.61894800 H 8.37657300 -1.40065800 1.03720800 H 7.06257600 -3.83844500 -2.26248300 O 9.15380700 -3.08315800 -0.67451500 C 9.52596800 -4.00817500 -1.65693100 H 9.35759400 -3.61585100 -2.67678100 H 10.59874700 -4.20192500 -1.52824500 H 8.97963900 -4.96353100 -1.55147400 O -2.42872700 1.09153700 0.71149900 H -2.67129200 1.82065500 0.12405100 H -4.61353000 -2.73954400 1.05778300 O -4.76938000 -2.66605100 2.01621700 H -5.41849600 -1.95004800 2.02980900 81 COA6-KetoneS C 3.49796900 4.30341400 0.52336800 C 2.53972400 5.29867200 0.38989600 C 1.27958700 5.17397400 0.98738700 C 0.99960100 4.02267200 1.72621100 C 1.95565100 3.02378500 1.88091500 C 3.25633100 3.14078800 1.30859900 H 4.48703200 4.39811700 0.06307900 H 2.77746400 6.19834000 -0.19126100 H 0.01890300 3.90549000 2.20313600 H 1.74748000 2.13926600 2.49612900 O 4.16086300 2.23344200 1.47236400 C 3.11952100 0.17179200 0.19025400 H 3.25115100 -0.64274000 0.91393400 H 2.43132300 0.90440800 0.64261800 C 4.39008800 0.88902500 -0.23580000 C 5.74864800 0.47606500 0.30919400 H 6.10102900 1.26231200 0.98893400 H 6.44576600 0.41154700 -0.54685100 O 4.32055900 1.52499600 -1.28512400 O 5.73085600 -0.72282200 1.05239300 C 5.40643500 -1.88558200 0.44286400 C 5.14242000 -2.97069300 1.28978600 C 5.30465100 -2.04749200 -0.94269500 C 4.79160400 -4.20276400 0.75516400 H 5.21283800 -2.81421700 2.37006700 C 4.94458000 -3.29054900 -1.46454400 H 5.49052900 -1.21169700 -1.62203500 C 4.68744100 -4.37312600 -0.62827800 H 4.59495400 -5.04230300 1.42968500 H 4.86661500 -3.40622100 -2.54972400 H 4.41521000 -5.34525300 -1.04999900 H 0.53300700 5.96894500 0.88732900 Rh 0.40953300 -0.33262000 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0.86051500 C -5.67104200 -0.44807400 0.08199800 H -1.30664500 5.22387300 -1.87094600 C -6.43065200 -1.59276500 -0.21888300 C -6.34772700 0.66089000 0.60096600 C -7.79776600 -1.62253700 -0.01356600 H -5.94026200 -2.46944900 -0.65397700 C -7.72259000 0.64514000 0.81896400 H -5.78453800 1.55809100 0.87710200 C -8.46053500 -0.50281600 0.50998400 H -8.39471600 -2.50452300 -0.25971000 H -8.20469900 1.52957000 1.24074700 O -9.78849900 -0.62330600 0.67834900 C -10.51135900 0.46217000 1.18909500 H -10.43261400 1.35148400 0.53725400 H -11.56377700 0.15440900 1.23779100 H -10.17635700 0.73756200 2.20585500 O 2.52861200 -0.32900700 -1.02308400 H 2.87177300 0.28325900 -1.70814900 H 3.88801000 0.92146200 2.72163700 O 3.82708800 0.04465000 3.16079800 H 4.65035900 -0.36175200 2.86493200 78 COA5-Ketone2 C 3.53712300 3.97400900 1.21213000 C 2.74069600 5.10936400 1.09417100 C 1.35229900 5.01048000 1.18072000 C 0.76669300 3.76224900 1.38820200 C 1.55316600 2.61992800 1.50852400 C 2.94543500 2.72796400 1.42477700 H 4.62675400 4.02086400 1.13678900 H 3.21177800 6.08302600 0.92826400 H -0.32191200 3.67171700 1.46475100 H 1.09064200 1.64215300 1.68110600 O 3.76381800 1.65717500 1.60298600 C 3.49213100 0.46806600 0.87727200 H 3.54129200 -0.37209200 1.58144500 H 2.48895700 0.47966800 0.41600000 C 4.50949900 0.37371400 -0.25264700 C 5.56408300 -0.71672300 -0.25679700 H 6.52903500 -0.18076600 -0.27610800 H 5.47076400 -1.22983300 -1.23739700 O 4.56271500 1.25195100 -1.08881400 H 0.72809400 5.90426000 1.08950500 Rh 0.92139600 -0.77203700 -1.17620700 N 0.52260500 -2.67911600 -0.59204200 N -0.93523400 -0.58993300 -0.75051300 N 0.65130600 1.24065500 -1.58167100 C -0.76452200 -2.86510700 -0.17850600 C 1.38536400 -3.70174600 -0.58045800 C -1.56033000 0.60253200 -0.93895800 C -1.61398800 -1.67518000 -0.28441300 C -0.64631200 1.64178700 -1.41877100 C 1.57299900 2.15450900 -1.92265300 C -1.18655200 -4.11303200 0.28215100 C 1.02309300 -4.96315500 -0.12805000 H 2.38542100 -3.45324900 -0.95761300 C -2.91379500 0.73267300 -0.65395400 C -2.96554400 -1.57651000 0.01484800 C -1.02765800 2.96199000 -1.66121100 C 1.25486700 3.48460100 -2.16034700 H 2.61126100 1.80667900 -1.97336700 C -0.28463400 -5.16926000 0.31415700 H -2.21835300 -4.25011400 0.61542500 H 1.75816300 -5.77145300 -0.12462000 C -3.64809600 -0.36082000 -0.16530400 H -3.41830000 1.68610700 -0.83429500 H -3.49807100 -2.44390600 0.41515400 C -0.07169000 3.89331100 -2.04274300 H -2.07316300 3.25490800 -1.53623500 H 2.04968000 4.18669500 -2.42077600 H -0.60091500 -6.15031200 0.67797500 C -5.08256600 -0.24032200 0.14672900 H -0.35546400 4.93272500 -2.22745300 C -5.96072400 -1.32439100 -0.03234200 C -5.62518500 0.95327400 0.63471500 C -7.30839200 -1.21750400 0.26113500 H -5.58065700 -2.26620100 -0.44088500 C -6.97947500 1.07730300 0.93647300 H -4.96835400 1.81005600 0.81681900 C -7.83419300 -0.01386200 0.75057000 H -7.99485500 -2.05496000 0.11077000 H -7.35239700 2.02644800 1.32764900 O -9.15590400 -0.00229300 1.00995100 C -9.74049200 1.17245400 1.49471000 H -9.62937600 2.01236300 0.78406600 H -10.81053800 0.96876600 1.63177500 H -9.31191900 1.47579100 2.46788300 O 2.84681900 -1.16603100 -1.57374100 H 3.22170600 -0.55206200 -2.21539900 H 4.60949800 0.46137800 3.31655300 O 4.89482800 -0.43640400 3.53026500 H 5.25337500 -0.75871100 2.68243200 N 5.53427000 -1.61791500 0.87286700 H 6.46003600 -2.01621400 1.02586900 C 4.55439300 -2.69095900 0.76770700 H 3.57543500 -2.23168200 0.54254100 H 4.76331900 -3.34211200 -0.11201200 C 4.48937100 -3.49387200 2.04556400 H 4.25664700 -2.83630100 2.89919400 H 3.71730300 -4.27709700 1.98407700 H 5.45109800 -3.99248900 2.25938600 78 TSCOA3-Ketone2 (Frequency = 578.5i) C -4.67593300 -2.05601200 -2.91276800 C -4.11726100 -2.46635200 -4.11825500 C -2.84524500 -3.04271500 -4.15777000 C -2.14101300 -3.20939700 -2.96408000 C -2.69462200 -2.80753600 -1.75312800 C -3.98373100 -2.22615100 -1.69371600 H -5.66763100 -1.59304300 -2.87534900 H -4.68272500 -2.33079800 -5.04676300 H 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0.94548600 -0.59042100 -3.59896300 C -1.30230200 0.08318400 -4.07754700 H -2.40312900 0.81111800 -2.36212700 C 0.92621300 0.08777800 4.75018200 H 2.76478800 -0.57047800 3.81898600 H -1.05325600 0.76049700 5.34274300 C 3.83959800 -1.13927200 -0.21615200 H 3.42170300 -1.16192000 -2.34167000 H 3.88556500 -1.00885300 1.94713600 C -0.08534800 -0.42592600 -4.51735100 H 1.90685500 -1.00688700 -3.90936300 H -2.15220900 0.20528500 -4.75187500 H 1.29195400 -0.05588600 5.77001300 C 5.21054100 -1.66165400 -0.34522000 H 0.05700700 -0.70916600 -5.56338100 C 6.23059900 -1.25729400 0.53444200 C 5.54572800 -2.58242700 -1.34361600 C 7.51843700 -1.74810100 0.41737900 H 6.01362100 -0.51624500 1.31045800 C 6.83628100 -3.08897100 -1.47286500 H 4.77104500 -2.94527200 -2.02666100 C 7.83648400 -2.67205200 -0.58833600 H 8.31716500 -1.42592700 1.09060500 H 7.04558400 -3.81709200 -2.25944200 O 9.11258100 -3.09659600 -0.62453500 C 9.49506600 -4.01477000 -1.60944400 H 9.34969200 -3.61033700 -2.62809700 H 10.56339700 -4.21974300 -1.46247600 H 8.93814100 -4.96603500 -1.52445200 O -2.42982100 1.27723900 0.54872100 H -2.66819700 1.92818700 -0.12618600 H -4.27737700 -2.56764400 1.32211900 O -4.32744400 -2.31089000 2.25890300 H -4.93268800 -1.55166400 2.18260100 N -5.77813900 0.23457200 1.71704200 H -6.69190400 0.00714700 2.10717100 C -5.12884600 1.26082700 2.51982400 H -4.18060800 1.52940300 2.01665600 H -5.72859000 2.19841900 2.55842800 C -4.83680000 0.74930700 3.91310400 H -4.20207000 -0.15196900 3.86561900 H -4.32579200 1.51209500 4.52218800 H -5.76323200 0.47114700 4.44530300 78 COA6-Ketone2 C 0.09427600 2.37302300 1.73205000 C -1.18800100 2.82174300 2.02049200 C -2.19709600 1.93059700 2.39836000 C -1.87823800 0.56868800 2.48861600 C -0.60114500 0.10687600 2.20852600 C 0.45444700 0.99471800 1.83022700 H 0.88383300 3.07740600 1.43913800 H -1.40759300 3.89482100 1.95016100 H -2.65403600 -0.14903500 2.78522900 H -0.35971600 -0.96089700 2.29199400 O 1.64581500 0.58444600 1.58434200 C 4.22200900 -0.31871600 -0.29335200 H 5.17249400 -0.89214200 -0.27502800 H 3.48398300 -0.88377500 0.30025200 C 4.47314100 1.04283600 0.29890600 C 4.48018200 1.16811900 1.78426100 H 3.41078800 1.43216900 1.95472000 H 5.11932100 2.02493700 2.08447600 O 4.58600500 1.99104300 -0.45763300 H -3.19728200 2.29179800 2.66076600 Rh 1.55729700 -0.13410100 -1.53849000 N 1.36283700 -2.16375800 -1.32606400 N -0.33051700 -0.23854100 -1.23644500 N 1.06937600 1.87808200 -1.63385200 C 0.10336300 -2.53285200 -0.96293600 C 2.32070800 -3.09225500 -1.37545800 C -1.05420800 0.90100400 -1.15294600 C -0.87290100 -1.43784100 -0.93482600 C -0.25719100 2.10317700 -1.41705000 C 1.87569200 2.93091100 -1.81590300 C -0.19281300 -3.85134100 -0.62901600 C 2.08998300 -4.42610400 -1.06713700 H 3.31228100 -2.73803400 -1.67475400 C -2.40433200 0.85039200 -0.83195100 C -2.22020900 -1.53217000 -0.60705500 C -0.78890700 3.39146300 -1.44092800 C 1.41353000 4.24030500 -1.83113900 H 2.94074100 2.71370400 -1.93519800 C 0.81093700 -4.81092500 -0.67899600 H -1.20650700 -4.11957200 -0.32296800 H 2.90968900 -5.14543900 -1.12226800 C -3.01860000 -0.38117900 -0.56387400 H -2.98991300 1.77143700 -0.78963100 H -2.64920900 -2.50179000 -0.34141900 C 0.05205500 4.47435200 -1.65259400 H -1.85704600 3.53744400 -1.26507900 H 2.12027300 5.05878100 -1.98234500 H 0.59491900 -5.84909800 -0.41474600 C -4.44566300 -0.46125700 -0.21159100 H -0.34823700 5.49126300 -1.66566300 C -5.22801800 -1.56720000 -0.58613800 C -5.06635600 0.55850600 0.51760300 C -6.56768300 -1.64641400 -0.24942700 H -4.77992700 -2.37045600 -1.18011100 C -6.41208200 0.49035300 0.86856600 H -4.46751300 1.40843100 0.86177800 C -7.17456000 -0.61751600 0.48432400 H -7.18464800 -2.49780600 -0.54876300 H -6.84946600 1.30183900 1.45424800 O -8.48080600 -0.78147500 0.77027100 C -9.14375200 0.21108700 1.49984400 H -9.13494000 1.18442500 0.97519700 H -10.18567700 -0.11479100 1.61657600 H -8.70277800 0.34924700 2.50433400 O 3.75941600 -0.15347400 -1.62547400 H 4.10853300 0.72217800 -1.89088500 H 1.91969500 -1.09489800 1.60470200 O 2.23619900 -2.03957000 1.58619800 H 3.05697700 -1.97008200 2.08814000 N 4.73755700 -0.07044400 2.47486000 H 4.16724900 -0.12875800 3.31724200 C 6.12862500 -0.34687200 2.76147400 H 6.68843900 -0.31652600 1.80559100 H 6.59619700 0.44223600 3.39480800 C 6.29053100 -1.70263600 3.40855400 H 5.89047100 -2.49570100 2.75535600 H 7.34558900 -1.92937800 3.62413400 H 5.74046900 -1.75176200 4.36400600 82 COA7-ModelS C -3.26121300 -1.68410000 2.65884700 C -4.51638000 -2.12484300 2.25620700 C -4.74923000 -2.48255300 0.92696700 C -3.70418300 -2.40498600 0.01145100 C -2.43899500 -1.96760900 0.40010100 C -2.21549700 -1.59743100 1.73122800 H -3.05933400 -1.39516800 3.69434500 H -5.32522100 -2.18561600 2.99124300 H -3.87141100 -2.68291200 -1.03388700 H -1.62768000 -1.92920500 -0.33063600 O -1.02355600 -1.15355400 2.19533400 C -0.04164300 -0.75781100 1.24881300 H 0.30599400 -1.62666100 0.65859000 H -0.48711700 -0.01524200 0.56736100 C 1.10179500 -0.12035900 1.99250900 C 1.76346800 -1.08764300 2.96417400 H 1.06047500 -1.31822700 3.78297800 H 2.65638700 -0.62057600 3.41662400 O 0.69612600 1.03943300 2.67616200 O 2.06801700 -2.32707100 2.36469600 C 3.12619800 -2.44145800 1.50826200 C 3.22539100 -3.65900800 0.82360800 C 4.08899900 -1.44860600 1.31653300 C 4.31481500 -3.89754000 -0.00413000 H 2.43413800 -4.40220600 0.95577700 C 5.17629400 -1.70621300 0.48153300 H 4.00596700 -0.46572400 1.78652700 C 5.30635700 -2.92844900 -0.16976300 H 4.38865300 -4.85646300 -0.52642800 H 5.91981300 -0.91645200 0.33574900 H 6.16767700 -3.12147800 -0.81652100 H -5.73904300 -2.82009400 0.60532700 Rh 2.71855900 1.54755500 -0.80722300 N 2.54882300 -0.12003500 -2.00282900 N 0.75598000 1.52556500 -1.14724400 N 2.11243500 3.12529000 0.35751400 C 1.25982700 -0.42042600 -2.35821600 C 3.52458300 -0.95733800 -2.38300400 C -0.02078900 2.40411100 -0.48097200 C 0.23380700 0.51729700 -1.87544500 C 0.76010800 3.33701700 0.34574700 C 2.87164900 3.90049200 1.14700300 C 0.95684200 -1.57781200 -3.07310300 C 3.28497500 -2.12265700 -3.09987700 H 4.53379500 -0.66905000 -2.07845300 C -1.40677900 2.29377900 -0.54255100 C -1.14684600 0.38421300 -1.99198800 C 0.17718400 4.34059300 1.11638500 C 2.34740200 4.90820800 1.94521000 H 3.94254500 3.68299900 1.12359700 C 1.97600700 -2.44528400 -3.44660000 H -0.08279900 -1.79938500 -3.32747800 H 4.12275400 -2.77162000 -3.36552200 C -1.99352600 1.26456200 -1.29788500 H -2.04536400 2.98727300 0.01152300 H -1.58000600 -0.45641300 -2.54260800 C 0.97343100 5.13741000 1.92807200 H -0.90487100 4.48898000 1.08016000 H 3.01607200 5.50399500 2.57063800 H 1.74959500 -3.36069700 -3.99868300 C -3.44328200 1.01241100 -1.24599300 H 0.52775700 5.92518400 2.54074800 C -4.15084200 0.50982900 -2.35052800 C -4.14114500 1.17228500 -0.04453200 C -5.48917700 0.16859300 -2.24947400 H -3.63998000 0.39660600 -3.31254600 C -5.48400800 0.82871900 0.07472900 H -3.60771600 1.52002400 0.84660500 C -6.16495400 0.30804100 -1.02946100 H -6.04716200 -0.22140100 -3.10499400 H -5.97428700 0.93595300 1.04468900 O -7.45144500 -0.09493100 -1.00906800 C -8.16572100 -0.00369100 0.19009000 H -8.25257500 1.04131500 0.54116900 H -9.17380900 -0.39367600 -0.00262500 H -7.69997300 -0.60553400 0.99317500 H -0.85245800 -3.96688300 1.49955100 O 0.04203900 -3.98320300 1.14201800 H 0.57309200 -3.49832200 1.79405800 H 4.31871900 1.49190800 -0.41737700 H 1.83221700 0.20626800 1.21991700 H -0.09966500 0.80694200 3.17352700 82 TSCOA4-ModelS (Frequency = 808.4i) C -4.24756200 -2.08814400 -3.40846100 C -3.44427700 -2.72387700 -4.35023700 C -2.31257200 -3.43830200 -3.95532100 C -2.01101100 -3.52718500 -2.59514100 C -2.81434700 -2.90483100 -1.64535100 C -3.94884600 -2.15896900 -2.03207700 H -5.13646500 -1.52659300 -3.71858900 H -3.70457200 -2.65611900 -5.41219800 H -1.13302000 -4.09295500 -2.26515700 H -2.58056800 -2.97944500 -0.57682200 O -4.68311900 -1.50268400 -1.14477500 C -3.53484200 -0.28638600 -0.16685700 H -3.55639600 -0.89845800 0.73817900 H -2.76271300 -0.49714700 -0.89595700 C -4.46874800 0.88809700 -0.36087200 C -5.76941800 0.71269200 0.42854600 H -6.37591600 -0.05564900 -0.07533700 H -6.34117600 1.65911200 0.41498700 O -4.78366600 1.07388800 -1.71148800 O -5.59163100 0.23436600 1.74403600 C -4.96857900 0.97125400 2.69207100 C -4.58558300 0.27641900 3.84657400 C -4.72137000 2.34283400 2.58969200 C -3.99053200 0.95788400 4.90019500 H -4.76729200 -0.80164700 3.88757500 C -4.10638400 3.00912300 3.64970400 H -5.00749100 2.89762000 1.69278000 C -3.74455000 2.32997200 4.80990700 H -3.71213200 0.40619300 5.80403700 H -3.91443000 4.08242200 3.56145100 H -3.27325300 2.86561800 5.63892700 H -1.67921700 -3.93139900 -4.69875900 Rh -0.68999100 0.33944400 0.29131600 N -0.09852300 0.25640700 2.23762200 N 1.17568500 -0.24250500 0.05990600 N -0.56665600 0.21862900 -1.80440100 C 1.20469200 -0.12712100 2.40445700 C -0.82602200 0.55270200 3.32475000 C 1.63495300 -0.51804300 -1.17573300 C 1.92807500 -0.43856100 1.16210800 C 0.64020400 -0.26044700 -2.23016800 C -1.50159200 0.49046700 -2.72680400 C 1.77649800 -0.21168400 3.67157000 C -0.30841200 0.48972700 4.61249900 H -1.86394500 0.84600400 3.14266400 C 2.93035000 -0.99669400 -1.34494100 C 3.22905000 -0.91458300 1.04249300 C 0.89349400 -0.49745800 -3.57950900 C -1.30967800 0.27463600 -4.08665000 H -2.46181500 0.87993000 -2.36796800 C 1.01575800 0.10032700 4.79250200 H 2.81963700 -0.52036000 3.77503700 H -0.95165800 0.74660600 5.45755100 C 3.75661800 -1.20026000 -0.22772100 H 3.31885700 -1.19214400 -2.34785600 H 3.83116900 -1.10328600 1.93535600 C -0.09352400 -0.23788300 -4.52225800 H 1.86345700 -0.89563000 -3.88629200 H -2.12356600 0.49418100 -4.78079800 H 1.45270600 0.03935700 5.79232400 C 5.13078300 -1.70860000 -0.38068900 H 0.08646600 -0.43501000 -5.58195300 C 6.15858500 -1.30155000 0.48849800 C 5.46100000 -2.61652000 -1.39220700 C 7.44974000 -1.77743800 0.34879500 H 5.94434100 -0.57013900 1.27431800 C 6.75480100 -3.10861900 -1.54387400 H 4.68020200 -2.98031100 -2.06777000 C 7.76293600 -2.68896200 -0.66965500 H 8.25457600 -1.45299700 1.01360200 H 6.96066200 -3.82746600 -2.33985100 O 9.04283600 -3.09959100 -0.72754500 C 9.42135000 -4.00439500 -1.72620200 H 9.25706700 -3.59238000 -2.73893300 H 10.49387800 -4.19872500 -1.59625100 H 8.87631600 -4.96261000 -1.64219900 H -4.91776200 -2.47628700 0.50998000 O -4.90050400 -2.58660000 1.47848700 H -5.37277000 -1.79333400 1.76500600 H -2.30235100 0.74199600 0.61488800 H -3.95816300 1.80665100 -0.03089300 H -5.05212500 0.17831200 -1.99613900 82 COA8-ModelS C 0.20777700 2.82319000 2.03376800 C -1.17520300 2.94141900 2.00673400 C -2.00219200 1.83129000 2.21676200 C -1.39699400 0.59847200 2.48506800 C -0.01522300 0.46228900 2.50729200 C 0.85225200 1.57294300 2.26888900 H 0.84735100 3.70090600 1.87625700 H -1.62376000 3.92604900 1.82321500 H -2.02317800 -0.28183000 2.68051300 H 0.44647500 -0.50867200 2.72433100 O 2.13676600 1.44986800 2.25085600 C 3.25818500 0.36183000 -0.51388200 H 3.81311700 -0.53086600 -0.84342200 H 2.65833800 0.08307600 0.38285300 C 4.17649200 1.50292600 -0.08966700 C 5.07259000 1.08486900 1.08829400 H 4.49081400 1.23391300 2.01121400 H 5.96478500 1.73507200 1.14856400 O 3.46812600 2.64015600 0.28877500 O 5.43837100 -0.28314500 1.10665500 C 6.27639500 -0.79559900 0.17925500 C 6.34796200 -2.19362900 0.12110000 C 7.04920500 -0.02490100 -0.69355800 C 7.18645200 -2.81066400 -0.79768500 H 5.73349600 -2.77113600 0.81965500 C 7.88708500 -0.65975200 -1.61063800 H 7.00423500 1.06642400 -0.66078300 C 7.96260200 -2.04772000 -1.67216500 H 7.23472200 -3.90320400 -0.83267700 H 8.48962600 -0.04880200 -2.28953500 H 8.62068400 -2.53436500 -2.39682200 H -3.09346800 1.93058400 2.20893000 Rh 0.81600300 0.16835900 -0.69727300 N 0.78823200 -1.85095200 -0.25342000 N -1.08190400 -0.15663500 -0.76753100 N 0.14258400 2.07601100 -1.13416600 C -0.47853400 -2.34977600 -0.16304500 C 1.81696800 -2.64599300 0.05538800 C -1.91719800 0.88507600 -0.95809300 C -1.54656600 -1.38681600 -0.45483000 C 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1.32326400 -2.07337700 0.10762100 H 1.23538500 -0.28954400 0.24732300 C 3.02024700 -1.15343800 1.03444200 C 3.45796700 -2.13363000 2.10688200 H 3.20685200 -1.69541100 3.09711100 H 4.55782600 -2.21919400 2.07508700 O 3.48823100 0.10862200 1.41298100 H -2.01988000 2.65311500 3.86206100 Rh 2.13289100 1.70671600 -1.27639600 N 1.33190500 3.27996300 -0.22465500 N 0.19145100 1.26513300 -1.37725800 N 2.19563200 -0.08284800 -2.30094200 C -0.03014400 3.22069300 -0.09707800 C 1.97650000 4.33516700 0.29790800 C -0.16418200 0.06206000 -1.87336600 C -0.66280000 2.01326400 -0.64930400 C 0.96971800 -0.66959300 -2.46305400 C 3.28008400 -0.73460800 -2.74973100 C -0.74312400 4.23550300 0.53852700 C 1.32101200 5.37570400 0.94360600 H 3.06367700 4.32330500 0.18286300 C -1.45349000 -0.42052700 -1.67385800 C -1.96147800 1.57294500 -0.42076700 C 0.84140000 -1.91594500 -3.07329500 C 3.21525300 -1.98378200 -3.35011000 H 4.23273600 -0.22141000 -2.59052300 C -0.06682300 5.32937500 1.06300500 H -1.83048100 4.15978200 0.61854400 H 1.89954000 6.21053600 1.34551600 C -2.38211200 0.33797100 -0.94147500 H -1.72948000 -1.41784100 -2.02755000 H -2.64974000 2.17465100 0.17890500 C 1.97310700 -2.59055200 -3.50948100 H -0.15032300 -2.36124300 -3.18625900 H 4.13432500 -2.47933500 -3.66894600 H -0.61459800 6.13360900 1.56070100 C -3.74054100 -0.17039600 -0.68590000 H 1.88997000 -3.58393000 -3.95560900 C -4.40668100 0.11204000 0.52029300 C -4.41249400 -0.95499200 -1.62841200 C -5.67923100 -0.37078200 0.76751400 H -3.89381100 0.69343300 1.29372200 C -5.69567500 -1.44488700 -1.39630100 H -3.93492000 -1.17011100 -2.58989500 C -6.33963400 -1.15444200 -0.18915600 H -6.19552500 -0.16589800 1.70925800 H -6.18522300 -2.04223200 -2.16859900 O -7.57596600 -1.57804800 0.13810200 C -8.28318400 -2.37057800 -0.77180100 H -7.75709600 -3.31855400 -0.98964800 H -9.25199000 -2.60547200 -0.31179700 H -8.46503500 -1.84200500 -1.72592900 H 1.38029400 -4.39601800 -0.67571000 O 2.30194300 -4.17256000 -0.84154600 H 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3.02521700 -1.02889900 -1.30184500 C 3.19754900 -1.03907800 1.10008400 C 1.02031000 -0.70883800 -3.61046200 C -1.20753800 -0.05579900 -4.18474500 H -2.42931500 0.52466400 -2.48749500 C 0.68379400 -0.54496700 4.76557700 H 2.57275500 -1.00747000 3.82056400 H -1.35265000 -0.04673300 5.34888000 C 3.81121100 -1.21022400 -0.15209500 H 3.48034900 -1.12663100 -2.29103100 H 3.77337700 -1.20658100 2.01420300 C 0.04578100 -0.50707900 -4.58144700 H 2.01438000 -1.06966400 -3.88558500 H -2.01350800 0.11025900 -4.90265000 H 1.05107100 -0.70891800 5.78171800 C 5.23609600 -1.57012600 -0.25396700 H 0.26498300 -0.70557700 -5.63373500 C 6.17216100 -1.10715300 0.68796600 C 5.70836400 -2.38537000 -1.28782100 C 7.51101600 -1.44184600 0.59651500 H 5.84528700 -0.44263100 1.49408400 C 7.05216200 -2.73552700 -1.39166200 H 5.00381200 -2.78904600 -2.02207900 C 7.96705300 -2.26229700 -0.44496700 H 8.24400600 -1.07227500 1.31839100 H 7.37066000 -3.38654800 -2.20862400 O 9.28391900 -2.53759400 -0.45288700 C 9.80256800 -3.34481300 -1.47204700 H 9.64653100 -2.89762100 -2.47107000 H 10.88171600 -3.43705200 -1.29353200 H 9.35564800 -4.35601800 -1.46431800 H -4.67499200 -2.59920400 1.28176600 O -4.67692300 -2.36150700 2.22497400 H -5.21208400 -1.55654300 2.19838400 H -2.26317400 0.76621000 0.41235500 80 COA8-KetoneS C 2.35040200 4.04604700 -0.77626500 C 1.26772900 4.84242500 -0.47621900 C 0.47055100 4.62584100 0.66797800 C 0.82146300 3.59682700 1.52503100 C 1.90377700 2.71939100 1.22989600 C 2.73535400 2.93976500 0.06351000 H 2.97857900 4.24412800 -1.65192800 H 1.02171700 5.67641800 -1.14403600 H 0.28788100 3.47297900 2.47568100 H 2.35913100 2.14120900 2.03967900 O 3.70094800 2.17994400 -0.22599900 C 2.70086800 -1.10967700 -0.93786100 H 2.97534300 -2.11822300 -0.58614800 H 2.61449300 -0.47909900 -0.03114000 C 3.75835200 -0.54939500 -1.83325300 C 5.12836000 -0.32507300 -1.22270300 H 5.10672300 0.72122800 -0.86901200 H 5.90123400 -0.40884200 -2.00712400 O 3.56269600 -0.20913100 -2.97977800 O 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-9.85699000 -1.74111700 -2.48705400 H -11.17111000 -2.15507700 -1.34506700 H -10.36551500 -0.56127400 -1.23205000 H 3.86084700 1.02502200 1.15049400 O 3.80356100 0.35777000 1.87374100 H 4.41023200 -0.33021300 1.57085600 H 1.74003000 -1.15418400 -1.47008200 77 COA7-Ketone2 C 0.71120600 -3.11368100 1.44299000 C 2.01315600 -2.89033700 1.86942900 C 2.38477200 -1.64871900 2.39339900 C 1.43192400 -0.63887900 2.48002900 C 0.11708000 -0.84631100 2.06017200 C -0.24689000 -2.09376600 1.53640400 H 0.38982000 -4.07771300 1.03760200 H 2.74760800 -3.69998900 1.80233900 H 1.70811800 0.33932200 2.88643100 H -0.61486500 -0.03975100 2.16104700 O -1.48492700 -2.40428400 1.10099800 C -2.48803800 -1.44500100 1.26759900 H -2.53659400 -1.07230700 2.30602200 H -2.29648500 -0.54884400 0.61725100 C -3.81915300 -1.96386800 0.83283300 C -5.00389500 -1.03164200 1.03041200 H -5.84165500 -1.68591000 1.32189400 H -5.24243700 -0.66199300 0.00750900 O -3.97811300 -3.02537500 0.27822600 H 3.40865400 -1.47253000 2.73600000 Rh -1.98357500 0.52882400 -1.53171800 N -1.71992000 2.48292300 -0.96654500 N -0.02141800 0.55874000 -1.20109800 N -1.48974200 -1.43927500 -1.93310100 C -0.42717600 2.79466300 -0.63026000 C -2.64947800 3.44857600 -0.88051700 C 0.68200100 -0.57888400 -1.35495800 C 0.54486500 1.69751800 -0.76259200 C -0.15892700 -1.71556000 -1.76912400 C -2.31765500 -2.44442600 -2.24686000 C -0.08268000 4.07252100 -0.19229200 C -2.36467800 4.73880500 -0.45385900 H -3.66040800 3.15004800 -1.17288700 C 2.04873200 -0.58944000 -1.10022300 C 1.90624300 1.73254600 -0.47430400 C 0.33782500 -3.00401900 -1.94449000 C -1.88528300 -3.75438400 -2.41309300 H -3.37107700 -2.17392500 -2.35215100 C -1.05612200 5.05870800 -0.09665200 H 0.95518300 4.28820200 0.07335700 H -3.16576300 5.48020300 -0.40544200 C 2.68816000 0.57884200 -0.65171400 H 2.63037400 -1.50083600 -1.25950200 H 2.36424300 2.64493400 -0.08284900 C -0.53238600 -4.03920700 -2.26655500 H 1.40450500 -3.19518500 -1.80302000 H -2.61333500 -4.53453600 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3.40904000 1.91813500 H -5.57624500 2.62018600 2.69829000 H -3.62249400 0.48674300 -1.75339000 77 TSCOA4-Ketone2 (Frequency = 777.1i) C -5.11476500 -1.91946500 -2.75858100 C -4.74996100 -2.35798400 -4.02690000 C -3.59360500 -3.11832100 -4.21372400 C -2.81307500 -3.45127200 -3.10520700 C -3.17803800 -3.02669300 -1.83215100 C -4.33653500 -2.24319000 -1.62908400 H -6.00602200 -1.30170900 -2.60710600 H -5.37303900 -2.09315000 -4.88775100 H -1.90557600 -4.05130000 -3.23493900 H -2.56860700 -3.28407000 -0.95777400 O -4.63890700 -1.76323200 -0.43338100 C -3.34644700 -0.47306800 -0.00470500 H -3.33680000 -0.75272600 1.04852800 H -2.62668300 -0.92337000 -0.68885700 C -4.26835300 0.55976700 -0.54352100 C -5.46777800 0.98300600 0.28778800 H -6.30887700 0.41712000 -0.14815500 H -5.64335800 2.05362300 0.04520900 O -4.16438200 1.00405100 -1.66942000 H -3.30779600 -3.45543400 -5.21477300 Rh -0.70580800 0.09754900 0.11456200 N -0.24424800 -0.08549600 2.09592700 N 1.15117200 -0.52637600 -0.01394200 N 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6.18064100 -1.09907800 0.67601800 C 5.73673300 -2.39415100 -1.29326600 C 7.52096400 -1.43146400 0.59886200 H 5.84553600 -0.42863200 1.47380800 C 7.08222500 -2.74183600 -1.38285000 H 5.03955700 -2.80536600 -2.03037400 C 7.98779000 -2.25922200 -0.43196000 H 8.24685600 -1.05438200 1.32402200 H 7.40930500 -3.39841000 -2.19195500 O 9.30532400 -2.53184400 -0.42603200 C 9.83440700 -3.34643200 -1.43382000 H 9.68687200 -2.90762000 -2.43784600 H 10.91202600 -3.43559100 -1.24475100 H 9.38889900 -4.35823300 -1.42200600 H -4.46405300 -2.39312900 1.57725400 O -4.43372200 -1.98060300 2.45587300 H -4.90414400 -1.14797900 2.26538300 N -5.39944800 0.71104300 1.70351000 H -6.33805200 0.70191400 2.10159600 C -4.55663400 1.62884400 2.45109300 H -3.55275100 1.61964000 1.98162700 H -4.90571800 2.68219400 2.36174400 C -4.46536100 1.21462000 3.90307000 H -4.11420300 0.17134100 3.98478100 H -3.77964400 1.86751300 4.46621200 H -5.45035900 1.26733700 4.39778600 H -2.19632100 0.89728400 0.29282900 77 COA8-Ketone2 C -3.24654000 -1.78917200 2.89259600 C -2.27714200 -1.76753900 3.86975200 C -1.46765700 -0.63384900 4.09942200 C -1.68904200 0.49544600 3.33004800 C -2.64710100 0.50193700 2.27540900 C -3.49571100 -0.65072600 2.04361600 H -3.88880800 -2.66476200 2.74588400 H -2.13464500 -2.65650700 4.49553400 H -1.15002600 1.42398200 3.55611600 H -3.02987500 1.45844600 1.90578900 O -4.36233600 -0.67377000 1.12779900 C -2.83814900 -0.46142200 -2.11653500 H -3.05617100 0.29021500 -2.89224500 H -2.79862000 0.10143500 -1.16206600 C -3.91438600 -1.49996300 -2.03021300 C -5.32901700 -1.02553000 -1.77192100 H -5.40427700 -1.06754200 -0.66795700 H -6.01534000 -1.79797600 -2.18093900 O -3.67775600 -2.68926000 -2.07322000 H -0.71041800 -0.63878700 4.88751900 Rh -0.90446500 0.28945800 0.86272100 N -0.51242700 2.30012500 0.70456700 N 0.90079200 0.23548700 0.14479800 N -0.73879600 -1.73264800 0.38592800 C 0.79011800 2.56777700 0.38671300 C -1.38313500 3.31746700 0.78902600 C 1.48695000 -0.96830300 -0.04678800 C 1.61940900 1.38272400 0.13902000 C 0.52299800 -2.07559900 -0.01448300 C -1.71712100 -2.63831100 0.26464300 C 1.24531800 3.87789600 0.25202300 C -0.98836500 4.64281800 0.65046000 H -2.43636200 3.04246900 0.92066000 C 2.85582800 -1.04766000 -0.27249500 C 2.99048300 1.34666500 -0.08535900 C 0.82260200 -3.36446400 -0.44375300 C -1.48661100 -3.93397800 -0.18932900 H -2.73070600 -2.30129200 0.49908700 C 0.35146100 4.93106000 0.40265700 H 2.29398500 4.06532500 0.00829800 H -1.73602500 5.43475600 0.73109700 C 3.63826300 0.11879700 -0.29702300 H 3.32405200 -2.02052300 -0.44483300 H 3.57375400 2.27090200 -0.05142700 C -0.19358900 -4.31294400 -0.52155000 H 1.84112300 -3.61072500 -0.75408600 H -2.33462200 -4.61212300 -0.29824000 H 0.69265100 5.96430600 0.29961000 C 5.09301300 0.05701300 -0.51933400 H 0.02164300 -5.32460300 -0.87487600 C 5.77057500 1.08578600 -1.19776700 C 5.85334800 -1.02288100 -0.05830300 C 7.13720700 1.03356700 -1.40425700 H 5.20531600 1.93311600 -1.59883500 C 7.23049700 -1.08889100 -0.25431000 H 5.36551200 -1.82739800 0.50133400 C 7.88448200 -0.05511400 -0.93262900 H 7.66532600 1.82481200 -1.94283300 H 7.78285300 -1.94583000 0.13722300 O 9.20739600 -0.01877600 -1.17610500 C 10.00833800 -1.07826400 -0.73463600 H 9.70872700 -2.03941000 -1.19156800 H 11.03891600 -0.85205100 -1.03753800 H 9.97941500 -1.18618000 0.36530700 H -4.37001900 0.97493400 0.36935600 O -4.22873700 1.84010300 -0.07985000 H -4.47957500 1.62983500 -0.99300100 N -5.61590200 0.31816000 -2.22207400 H -6.37507300 0.71925400 -1.67181300 C -5.91746800 0.41971600 -3.63594900 H -5.06528700 -0.00853000 -4.19890200 H -6.79416700 -0.20654900 -3.91994700 C -6.13778500 1.85608000 -4.04910600 H -5.24377000 2.46462700 -3.83606500 H -6.36665300 1.93957800 -5.12235200 H -6.98106800 2.30291700 -3.49498500 H -1.86746600 -0.94080000 -2.31014300 77 COA9-Cl C -1.82983400 1.45947400 -2.60897300 C -0.46873700 1.53430900 -2.33578700 C -0.03072100 1.48536300 -1.01288700 C -2.23543800 1.29477500 -0.25201000 C -2.72724500 1.32970300 -1.55070100 H -2.18652100 1.49962400 -3.64148800 H 0.25890200 1.63095900 -3.14576300 H -2.88531900 1.20713600 0.62763300 H -3.80503500 1.27152300 -1.71787300 C 1.37534200 1.55375100 -0.59776100 C 2.50068300 1.62131200 -1.41154900 C 3.78737500 1.67652500 -0.84791300 H 2.37868500 1.64875800 -2.49780500 C 2.73965200 1.62743600 1.34044200 C 3.88213900 1.68322700 0.55617300 H 4.86264400 1.71628800 1.03838200 C 2.65995800 1.67856000 2.80399500 C 3.76030700 1.81551800 3.64790300 C 1.19613500 1.75907900 4.62145800 C 3.55328200 1.94308000 5.01585000 H 4.76925000 1.84419800 3.22815600 C 2.25055300 1.92642700 5.50974700 H 0.14747500 1.72462200 4.93853100 H 4.40425700 2.06168100 5.69215000 H 2.04608500 2.03821100 6.57660900 C 4.99391800 1.73914600 -1.69012700 C 6.18605100 2.31192500 -1.21028300 C 5.00599700 1.23648400 -2.99628700 C 7.31859100 2.39260000 -1.99968300 H 6.21918200 2.74037300 -0.20411300 C 6.13952100 1.30394000 -3.80274100 H 4.11323400 0.74739100 -3.39834000 C 7.30934800 1.89012100 -3.30817000 H 8.23783500 2.85470900 -1.62833900 H 6.09939700 0.88570200 -4.81088400 O 8.45624800 2.01213500 -4.00334500 C 8.50795100 1.52982800 -5.31553500 H 7.77622500 2.03761900 -5.97094300 H 9.51801600 1.73210000 -5.69515600 H 8.32541900 0.44028600 -5.36227500 N 1.39325400 1.62497200 3.30578900 N 1.51439600 1.55533400 0.75428700 N -0.92520400 1.37599100 0.01657600 Rh -0.04613400 1.44421100 1.86092900 Cl -1.94501200 1.18479100 3.22062400 C -5.37686100 3.76502900 -0.19353200 C -5.21243100 3.38852500 1.14391200 C -4.02879900 3.65587300 1.81567800 C -2.98496000 4.31088100 1.14923700 C -3.13448100 4.68357800 -0.19007100 C -4.33499500 4.40944800 -0.85003800 H -6.31455300 3.55514200 -0.71589600 H -6.01940600 2.86914800 1.66936900 H -3.85329000 3.33436100 2.84556700 H -2.33067000 5.19212200 -0.72859500 H -4.44706700 4.70973400 -1.89673400 O -1.86719500 4.53818400 1.87604200 C -0.70407500 4.86699000 1.20725300 H -0.53763000 4.20734400 0.32862200 H -0.72603600 5.91085900 0.81617800 C 0.49868000 4.74858000 2.11930900 C 1.79548400 4.88569700 1.34194100 H 1.79902300 4.14338600 0.51594500 H 1.80103700 5.88890500 0.86230300 O 2.88596500 4.71892600 2.18718400 C 4.12753900 4.91988300 1.69497200 C 5.17737100 4.81111300 2.61731400 C 4.40849900 5.21960800 0.35736100 C 6.48896300 5.00333700 2.20451500 H 4.92204200 4.59031800 3.65781500 C 5.73153100 5.42499000 -0.03793700 H 3.61092900 5.28875000 -0.38601800 C 6.77645600 5.31841900 0.87336700 H 7.29927000 4.92141800 2.93513600 H 5.94109400 5.65773100 -1.08658000 H 7.80935900 5.47953700 0.55229600 O 0.45075300 4.63079700 3.31069700 77 TSCOA5-Cl (frequency = 641.4i) C -2.07319100 -0.64385600 -0.60739100 C -0.83819700 -0.12103900 -0.97046700 C -0.07846000 0.56078800 -0.02159800 C -1.73839000 0.25298600 1.58537900 C -2.53487200 -0.45083400 0.69297500 H -2.67229300 -1.19641900 -1.33551300 H -0.45380800 -0.24759700 -1.98550500 H -2.05144300 0.44078500 2.61576500 H -3.49690000 -0.84477500 1.03221900 C 1.23666900 1.15031500 -0.27198700 C 1.90423000 1.22875100 -1.48422600 C 3.14571100 1.88464500 -1.57243500 H 1.44310900 0.81324900 -2.38410300 C 2.96701700 2.36964600 0.79495600 C 3.65902500 2.47171300 -0.40698000 H 4.62010300 2.99171200 -0.43773500 C 3.35430100 2.92911200 2.08576400 C 4.52021300 3.66979200 2.29374500 C 2.77024700 3.16405700 4.33072900 C 4.80930400 4.15713500 3.55840200 H 5.19481300 3.86026500 1.45568700 C 3.91529000 3.89642000 4.59938000 H 2.03678500 2.95512600 5.11732600 H 5.71949100 4.73600500 3.73366900 H 4.09700800 4.25866400 5.61333700 C 3.87354200 1.96028000 -2.85017600 C 4.66440000 3.07600300 -3.17843500 C 3.80595400 0.92001400 -3.78305600 C 5.34987300 3.14419100 -4.37794700 H 4.71619300 3.92455800 -2.48887500 C 4.49216600 0.97169800 -4.99380300 H 3.22376300 0.02279000 -3.54945600 C 5.27278100 2.09092700 -5.30026500 H 5.95374200 4.01613800 -4.64274800 H 4.41811100 0.12825700 -5.68365100 O 5.97468000 2.24354200 -6.43909300 C 5.92720400 1.23211700 -7.40461300 H 4.89938600 1.06528300 -7.77659000 H 6.55567600 1.55661500 -8.24419500 H 6.32165000 0.27409900 -7.01818500 N 2.48257000 2.68256500 3.11183600 N 1.79940900 1.68349600 0.84310900 N -0.53727000 0.72504800 1.24920000 Rh 0.73798500 1.76727600 2.44222700 O -0.35785000 1.26182900 4.29046200 C 0.94617800 -0.02973700 4.36776100 H 1.08125700 0.11011600 5.45064600 H 1.86459700 0.13250800 3.79273100 C 0.23066000 -1.25619900 3.96235800 C -0.36936700 -2.07121700 5.10175500 H 0.45087600 -2.64712200 5.56831100 H -0.76588500 -1.40834000 5.89566100 O -1.31302800 -2.99392700 4.66621800 C -2.51338900 -2.53667500 4.23105700 C -2.96329300 -1.22295100 4.39609300 C -3.33935400 -3.47987100 3.60907900 C -4.23833000 -0.87216300 3.94838800 H -2.32971400 -0.45285400 4.84663700 C -4.60277200 -3.11532400 3.16487400 H -2.95587300 -4.49645500 3.48821600 C -5.06493400 -1.80728400 3.33347100 H -4.57836800 0.15946900 4.08349700 H -5.23813500 -3.86326500 2.68096300 H -6.06292500 -1.52262100 2.98913000 O 0.12481100 -1.63874100 2.81600800 C -0.49827300 2.06096700 5.36524300 C -0.73972100 1.50791200 6.63440200 C -0.44405600 3.45797900 5.22837300 C -0.90874600 2.33416100 7.74309900 H -0.81927200 0.42192000 6.74716900 C -0.63173100 4.26972700 6.34200400 H -0.29420700 3.88313600 4.22632300 C -0.85186500 3.71875300 7.60593500 H -1.09781000 1.88535600 8.72312300 H -0.60715500 5.35672500 6.21627200 H -0.98984800 4.36626700 8.47641000 Cl -0.31129800 3.94470700 1.74787800 77 COA10-Cl C -2.52921100 -0.10624100 -0.23467900 C -1.22457100 0.21631600 -0.59551700 C -0.39757900 0.83164100 0.33755900 C -2.10878800 0.81250900 1.93430600 C -2.98678000 0.20995400 1.04021400 H -3.19008100 -0.59874800 -0.95269900 H -0.85146700 0.00096800 -1.59910400 H -2.37406000 1.08948700 2.96277700 H -4.00544200 -0.02534800 1.35812100 C 0.96996600 1.30943300 0.06349900 C 1.68064500 1.19112500 -1.12436300 C 2.95531300 1.76822500 -1.23777900 H 1.23827100 0.67330500 -1.97870700 C 2.72704800 2.55467400 1.03512800 C 3.47370100 2.46590400 -0.13432600 H 4.47322600 2.90430600 -0.18873800 C 3.11017200 3.21519700 2.29736200 C 4.30253200 3.91286600 2.46597100 C 2.49674100 3.63948200 4.50487800 C 4.58666900 4.48902100 3.69974100 H 5.00197300 4.00474100 1.63211200 C 3.67316100 4.34765800 4.73656200 H 1.74050000 3.50897700 5.28812300 H 5.51755800 5.04263400 3.84659900 H 3.85320600 4.77815700 5.72342200 C 3.73057700 1.64944200 -2.48410700 C 4.56140700 2.69497900 -2.92366400 C 3.66788700 0.49272000 -3.26789200 C 5.29026700 2.58781100 -4.09364300 H 4.60995800 3.62631700 -2.35041700 C 4.40159200 0.36657700 -4.44414600 H 3.05518600 -0.35192800 -2.93673400 C 5.22015900 1.41975700 -4.86704500 H 5.92534800 3.40298700 -4.44990100 H 4.33536500 -0.56128100 -5.01624700 O 5.96541000 1.40261900 -5.98533800 C 5.93205700 0.26999900 -6.80852100 H 4.91544000 0.07281400 -7.19519600 H 6.59844400 0.46902600 -7.65766900 H 6.29160400 -0.63256100 -6.28128500 N 2.22070200 3.09642300 3.32021100 N 1.52296700 1.97261400 1.09273800 N -0.85150300 1.08394500 1.59080000 Rh 0.50996300 2.04814800 2.75322900 Cl -0.52708000 4.13185100 2.01896400 O -0.73619300 1.81401400 4.37276400 C 1.57101000 0.34601500 3.46716000 H 1.40745900 0.37545600 4.55613500 H 2.63373600 0.46088800 3.19792500 C 0.96255500 -0.78546700 2.76975100 C -0.24701500 -1.36650500 3.47690900 H 0.10182800 -2.01533100 4.30933300 H -0.79648500 -0.52549400 3.94384800 O -1.02606200 -2.08843500 2.56510300 C -2.30313300 -2.39402800 2.86374500 C -2.95956600 -2.01822700 4.04090700 C -3.00084800 -3.11284100 1.88194000 C -4.30930500 -2.33627300 4.20519300 H -2.43659000 -1.46735400 4.82665800 C -4.34028000 -3.42510100 2.06265500 H -2.45457900 -3.39880200 0.97802600 C -5.00936000 -3.03211300 3.22527300 H -4.81565400 -2.02945800 5.12541500 H -4.87257200 -3.98337300 1.28624500 H -6.06578500 -3.27551900 3.36658500 O 1.32375300 -1.18830000 1.67684900 C -0.53702100 2.45990700 5.50355100 C -0.15635300 1.75959500 6.66916200 C -0.69326000 3.86177900 5.59951000 C 0.06785500 2.42959000 7.86891400 H -0.05244400 0.67007800 6.60247100 C -0.46529300 4.51962000 6.80338200 H -0.97796900 4.40296800 4.69019700 C -0.07796500 3.81495500 7.94651000 H 0.36165800 1.86063300 8.75758900 H -0.59386600 5.60643600 6.85216200 H 0.09803300 4.33945400 8.89029800 78 COA9-OH C -1.11443100 2.20056300 -3.24020700 C 0.22418900 1.98965000 -2.93359100 C 0.62585900 1.96918800 -1.59646300 C -1.58033900 2.35566900 -0.89358700 C -2.03305100 2.38796100 -2.20548400 H -1.44134300 2.21706800 -4.28338000 H 0.96164700 1.83817700 -3.72605900 H -2.23496500 2.49686300 -0.02144700 H -3.09389900 2.55494700 -2.40656500 C 2.00033800 1.76329400 -1.12954500 C 3.14174100 1.61170600 -1.90535500 C 4.40041700 1.45559200 -1.29827500 H 3.06702200 1.65432700 -2.99602700 C 3.29693500 1.62218300 0.85348500 C 4.45361500 1.45600800 0.10530700 H 5.41444400 1.33020600 0.61209800 C 3.19013100 1.74318600 2.30747400 C 4.27138700 1.63028100 3.18243400 C 1.76284000 2.25381800 4.08094700 C 4.07715700 1.83683600 4.54042200 H 5.26389200 1.39774500 2.78874600 C 2.80201000 2.16975600 4.99679700 H 0.75274700 2.53420800 4.39434200 H 4.91596000 1.75426800 5.23655100 H 2.60590100 2.36639700 6.05283300 C 5.62810300 1.33860100 -2.10293800 C 6.84386000 1.88329900 -1.65052200 C 5.63339100 0.69504600 -3.34501000 C 8.00139100 1.78696500 -2.40220000 H 6.87109500 2.42094700 -0.69692200 C 6.79066100 0.58822700 -4.11334100 H 4.71241700 0.23426900 -3.71699600 C 7.98831900 1.13638300 -3.64358400 H 8.94464100 2.21989500 -2.05846000 H 6.74772100 0.06455600 -5.07099800 O 9.16170100 1.08937500 -4.30516800 C 9.20923000 0.45979900 -5.55283600 H 8.53839700 0.94492000 -6.28614000 H 10.24200700 0.53945800 -5.91681800 H 8.94093200 -0.61098900 -5.48602900 N 1.93377100 2.02596000 2.77149400 N 2.09586300 1.76571100 0.23153500 N -0.28962600 2.15330500 -0.59998200 Rh 0.52524100 2.11574100 1.26123400 C -5.68210700 2.92321900 0.40562800 C -5.37936900 2.44887500 1.68507000 C -4.43762900 3.09359500 2.47378900 C -3.77589400 4.22595300 1.98937700 C -4.08313100 4.71614500 0.71683700 C -5.03423100 4.05995000 -0.06668500 H -6.42407700 2.41081700 -0.21300100 H -5.87872200 1.55399700 2.06827700 H -4.16536600 2.72664800 3.46658400 H -3.59451000 5.61809800 0.33729000 H -5.27320100 4.45639100 -1.05891100 O -2.87075400 4.80526700 2.81092000 C -1.77220900 5.43638500 2.23968600 H -1.60334100 5.09954300 1.19902700 H -1.90933000 6.54019500 2.20731600 C -0.50235400 5.15065200 3.01196700 C 0.71809400 5.40134600 2.16204700 H 0.69727200 4.57679400 1.41125300 H 0.61527900 6.36121200 1.61041600 O 1.88431400 5.36303200 2.92229800 C 3.06854800 5.20909800 2.29060900 C 4.20088000 5.17579200 3.11542100 C 3.21963800 5.08018100 0.90425600 C 5.46162100 4.99798400 2.56373500 H 4.05065700 5.28517900 4.19338000 C 4.49407100 4.90019200 0.36474100 H 2.35368600 5.10558100 0.23796600 C 5.61924400 4.85519300 1.18246600 H 6.33656800 4.97362700 3.22090300 H 4.60089900 4.79223600 -0.72016700 H 6.61532800 4.72830500 0.74808400 O -0.46478600 4.76067900 4.14876500 O -1.20306900 2.59416100 2.10073500 H -1.25339900 2.60139100 3.06302300 78 TSCOA5-OH (frequency = 435.0i) C -2.27073900 -0.87746700 -1.28633700 C -1.00083700 -0.31431000 -1.36285400 C -0.59037000 0.57677100 -0.37421300 C -2.64520700 0.37063700 0.71964400 C -3.11251300 -0.52127900 -0.23654800 H -2.59987600 -1.59054000 -2.04647300 H -0.32535800 -0.56932900 -2.18321900 H -3.24113900 0.67991500 1.58393200 H -4.11570200 -0.94123200 -0.13271900 C 0.71039300 1.26157200 -0.34487600 C 1.72385800 1.18006000 -1.29180500 C 2.90135900 1.93006700 -1.13477900 H 1.59234400 0.55228400 -2.17729600 C 1.96807700 2.81836600 0.91826600 C 3.00394900 2.76060000 -0.00650000 H 3.91515600 3.34160800 0.15834200 C 1.91679800 3.63691300 2.13847300 C 2.94768200 4.48533900 2.54210400 C 0.64637000 4.23213100 3.98950700 C 2.80812800 5.21766700 3.71356000 H 3.86005900 4.55810200 1.94567400 C 1.63393700 5.09334800 4.45021500 H -0.28543700 4.08796000 4.54437500 H 3.61273400 5.87456000 4.05300800 H 1.48495700 5.63841200 5.38447200 C 3.99266200 1.85255700 -2.12067200 C 4.79593600 2.97095800 -2.40667000 C 4.27291700 0.66371600 -2.80260800 C 5.82487100 2.90122700 -3.32805900 H 4.58810900 3.92696000 -1.91559000 C 5.30796700 0.57557200 -3.73002500 H 3.68822400 -0.23562700 -2.58378600 C 6.09455000 1.70044400 -4.00015800 H 6.44279500 3.77178600 -3.56310000 H 5.49775100 -0.37871600 -4.22601200 O 7.11556900 1.72556400 -4.87547100 C 7.43320700 0.56058600 -5.58373200 H 6.58984600 0.21680700 -6.21047500 H 8.28090700 0.80180500 -6.23806100 H 7.73132800 -0.26321500 -4.90944500 N 0.77577000 3.51871900 2.86998000 N 0.85830000 2.06618300 0.73807600 N -1.41672500 0.88718200 0.66333200 Rh -0.54619800 2.06441500 2.08204700 O 0.30632000 1.31053100 4.59960700 C 0.52759700 -0.00493500 3.05138000 H 1.32002800 -0.31225700 3.74643800 H 0.91755500 -0.03286900 2.02485700 C -0.69036500 -0.84836500 3.19827500 C -1.32865700 -0.94478300 4.56525600 H -0.54393900 -1.15201500 5.31205900 H -1.73441000 0.04818500 4.82654100 O -2.25950200 -1.98190900 4.63198200 C -3.48388800 -1.82868800 4.07359100 C -4.01957900 -0.60041900 3.67541000 C -4.24372700 -2.99679300 3.93955600 C -5.30964900 -0.56240700 3.14347100 H -3.43842600 0.32840700 3.74215400 C -5.52417600 -2.94039100 3.40555000 H -3.79406500 -3.94075500 4.25969500 C -6.06947200 -1.72024700 3.00024700 H -5.72009700 0.40537000 2.83427800 H -6.10499300 -3.86247100 3.30329700 H -7.07922300 -1.67490800 2.58232700 O -1.09147000 -1.50694500 2.26230000 C 1.40680600 1.60827900 5.24123900 C 2.69978400 1.58178800 4.66247900 C 1.31931400 2.03317000 6.59273500 C 3.82174800 1.96947700 5.39097900 H 2.81494600 1.27110300 3.61798400 C 2.44584700 2.42569400 7.30127000 H 0.32561500 2.04893400 7.05248700 C 3.71277600 2.40075400 6.71105100 H 4.80421300 1.93870700 4.90648400 H 2.33487100 2.75279500 8.34087500 H 4.59880200 2.70351300 7.27585100 O -2.14083100 2.06237600 3.25944800 H -1.89945900 2.34995900 4.14851600 78 COA10-OH C -2.51845800 -0.07739200 -0.18526500 C -1.21162900 0.23207800 -0.54450500 C -0.37232700 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-0.90278700 1.70112400 C -0.72549000 0.80921200 3.67971000 C 0.24220200 -1.28259600 3.02997200 H 0.38522600 -1.56675100 0.89065900 C -0.16752000 -0.41423200 4.03533100 H -1.03739900 1.53784500 4.43404600 H 0.68740600 -2.24997400 3.27453600 H -0.05485300 -0.66977200 5.09065000 C -0.36491500 0.14723000 -3.64829000 C 0.76105800 -0.69113600 -3.75567200 C -1.14539300 0.33782600 -4.79548900 C 1.08950500 -1.30034600 -4.95055700 H 1.41541700 -0.84028900 -2.89099800 C -0.83381300 -0.27565800 -6.00346000 H -2.04868300 0.95408600 -4.74388800 C 0.29409900 -1.10226500 -6.09134000 H 1.97195300 -1.93802500 -5.04510600 H -1.48130100 -0.11353600 -6.86753900 O 0.68646100 -1.73510300 -7.20144100 C -0.05237900 -1.57706100 -8.38553600 H -0.07822300 -0.52186100 -8.71118100 H 0.44977900 -2.17270900 -9.15770600 H -1.08800100 -1.94387900 -8.27146300 N -0.88693000 1.17876900 2.40524500 N -1.35200200 2.02985200 0.02531900 N -2.47853300 4.32152700 0.36532300 Rh -1.72681900 2.91601300 1.68650400 C -5.87789200 4.80287700 4.75520600 C -5.48079900 3.52507300 4.35619400 C -4.16706700 3.28319300 3.97657300 C -3.24712700 4.33133800 3.99823700 C -3.62372600 5.61329200 4.38874500 C -4.94965700 5.83689200 4.76977700 H -6.91221900 4.98882700 5.05438800 H -6.20314700 2.70468700 4.34236300 H -3.83267000 2.29182200 3.65264000 H -2.91244800 6.44247700 4.39965500 H -5.25099000 6.84111100 5.07973300 O -1.96185800 4.01395700 3.58930400 C -0.94369400 4.99057300 3.69093600 H -1.07070000 5.76496900 2.91276700 H -0.98767700 5.47764600 4.68471900 C 0.40618200 4.28268400 3.62025500 C 1.45735500 4.81925200 2.66715600 H 1.85629500 5.77878500 3.05108200 H 2.28858800 4.09739900 2.67730400 O 0.98498400 4.92381200 1.35518100 C 0.58578000 6.09817400 0.80362900 C 0.30507500 6.04541700 -0.56709400 C 0.42578900 7.29955500 1.49903700 C -0.12716900 7.18395100 -1.23261400 H 0.45834400 5.09420000 -1.08690700 C -0.01278500 8.43642800 0.81501600 H 0.64926700 7.37608600 2.56689100 C -0.29415100 8.38854100 -0.54535000 H -0.32815900 7.13388200 -2.30734100 H -0.12755800 9.37452200 1.36553700 H -0.62838900 9.28588100 -1.07201000 O 0.64014000 3.36682200 4.36755400 76 TSCOA5-cationic (frequency = 520.0i) C -2.06718800 -0.74148500 -0.67641200 C -0.83943800 -0.17279300 -1.00857200 C -0.11920800 0.51001500 -0.03443600 C -1.78617400 0.10530800 1.54123300 C -2.55387900 -0.59488800 0.61682700 H -2.63771900 -1.29185600 -1.42837000 H -0.43993400 -0.26556200 -2.02099500 H -2.12170300 0.23883100 2.57367400 H -3.51020700 -1.02056900 0.93322200 C 1.18199000 1.16087200 -0.26520000 C 1.87042900 1.24293900 -1.46744300 C 3.10062100 1.92221000 -1.53724500 H 1.43931400 0.80586700 -2.37119100 C 2.87081200 2.39221300 0.82888400 C 3.59068800 2.50306600 -0.35345300 H 4.55852800 3.00962800 -0.35978200 C 3.26737200 2.90399600 2.15248500 C 4.44444400 3.61466100 2.37195200 C 2.71692100 3.04634900 4.40719400 C 4.75628400 4.04804400 3.65586000 H 5.11553600 3.82736300 1.53708200 C 3.87869700 3.75477600 4.69318100 H 1.99553800 2.81423300 5.19875800 H 5.67609000 4.60780800 3.84136300 H 4.07854500 4.07097400 5.71878100 C 3.84849400 2.01768700 -2.79558400 C 4.66883300 3.12824300 -3.07286800 C 3.77635300 1.00439200 -3.76045200 C 5.37420900 3.21989100 -4.25584900 H 4.72590400 3.95766000 -2.36094600 C 4.48929700 1.07608900 -4.95113700 H 3.17645500 0.10929100 -3.56753300 C 5.29689500 2.19183300 -5.21073400 H 5.99767000 4.08743000 -4.48584900 H 4.41887700 0.25410000 -5.66631100 O 6.01892200 2.36282300 -6.32104000 C 5.98684000 1.38146400 -7.32661600 H 4.96729500 1.24505400 -7.72866000 H 6.64169200 1.73042500 -8.13431200 H 6.36246400 0.41023800 -6.95860300 N 2.40569900 2.62851100 3.17421600 N 1.69561200 1.73452700 0.84457600 N -0.59779400 0.62475300 1.23420800 Rh 0.71684400 1.55163100 2.51120500 O -0.39853000 1.11427400 4.24267700 C 1.02171100 -0.13046800 4.25426100 H 1.25514000 0.10565200 5.30071100 H 1.91370700 -0.11623200 3.60791400 C 0.16962800 -1.33162400 3.99236900 C -0.45930400 -2.00114700 5.19712900 H 0.34558300 -2.54166900 5.73014100 H -0.83143500 -1.23718000 5.90761400 O -1.41835000 -2.93234400 4.84287800 C -2.60435900 -2.49425500 4.33566100 C -3.08339700 -1.18967600 4.47963700 C -3.37293700 -3.45051700 3.66556100 C -4.33515300 -0.85700400 3.95613000 H -2.49822400 -0.41771600 4.98821700 C -4.61426100 -3.10510000 3.14802600 H -2.96836300 -4.46130600 3.56961600 C -5.10526300 -1.80424100 3.28861900 H -4.70846800 0.16398200 4.08287400 H -5.20998000 -3.86296800 2.63118700 H -6.08811400 -1.53736500 2.89121600 O 0.00144400 -1.74760600 2.87307900 C -0.44343000 2.02008000 5.24909300 C -0.39649600 1.61685700 6.59038900 C -0.58473900 3.38334800 4.94502700 C -0.46246700 2.56697600 7.60723900 H -0.31641000 0.55528100 6.84243400 C -0.66423800 4.32105400 5.96838100 H -0.63805500 3.68044700 3.89192200 C -0.59170700 3.92035300 7.30313900 H -0.42176000 2.24062100 8.65008500 H -0.78472200 5.37926100 5.71971700 H -0.64900600 4.66105100 8.10470700 76 COA10-cationic C -2.54002800 -0.12416300 -0.24094100 C -1.24640200 0.24591900 -0.60269000 C -0.43896300 0.88977700 0.32631500 C -2.14818700 0.80120400 1.92759200 C -3.00564300 0.16534400 1.03644200 H -3.18201100 -0.64052200 -0.95902900 H -0.86798100 0.03642800 -1.60524500 H -2.43176000 1.05193600 2.95743600 H -4.01047700 -0.11759400 1.35937700 C 0.93309900 1.36508700 0.05643000 C 1.65070500 1.21570400 -1.12080100 C 2.94769400 1.75355700 -1.23075200 H 1.20247200 0.70050700 -1.97312900 C 2.71580600 2.56067700 1.03982600 C 3.47198400 2.44034800 -0.11831500 H 4.48758700 2.84048900 -0.15830500 C 3.11604000 3.21011900 2.30450200 C 4.34322000 3.83893500 2.48346500 C 2.50730000 3.68684800 4.50702700 C 4.65000600 4.40653000 3.71714600 H 5.05841200 3.88094500 1.65924700 C 3.72045300 4.32647800 4.74572300 H 1.74312200 3.60443800 5.28810900 H 5.61158100 4.90255000 3.86995300 H 3.91802200 4.74922300 5.73246700 C 3.72986300 1.60515300 -2.46104700 C 4.66099300 2.58742900 -2.85157700 C 3.58268000 0.48042700 -3.28439800 C 5.40017300 2.45277700 -4.00879900 H 4.78029000 3.49719700 -2.25483600 C 4.32954700 0.32377900 -4.44512900 H 2.89595100 -0.32146500 -2.99515100 C 5.24733600 1.31532900 -4.82037800 H 6.10960200 3.21972300 -4.32911500 H 4.19978400 -0.57826200 -5.04641700 O 6.00840700 1.26633000 -5.91494900 C 5.90849900 0.16378000 -6.78211300 H 4.89145800 0.06889400 -7.20166000 H 6.61496900 0.33855300 -7.60255300 H 6.17927400 -0.77816000 -6.27336800 N 2.20476500 3.15334100 3.32028400 N 1.48511800 2.03000700 1.08819900 N -0.90492600 1.14006700 1.58091300 Rh 0.47451700 2.09953200 2.77803600 O -0.82715900 2.11303200 4.29246300 C 1.51771200 0.45266500 3.42687500 H 1.35209500 0.48426600 4.51716200 H 2.58150400 0.57364600 3.16859800 C 0.93981600 -0.73002900 2.73093400 C -0.25009100 -1.35840500 3.41934300 H 0.12110500 -2.00705900 4.24434000 H -0.83129900 -0.54872800 3.90596800 O -0.99005500 -2.06947800 2.48371300 C -2.25785100 -2.45805500 2.77446800 C -2.91702200 -2.17165600 3.97175700 C -2.92092600 -3.15544100 1.75784600 C -4.25045500 -2.56009100 4.12603700 H -2.41118600 -1.65209000 4.78964000 C -4.24403900 -3.53791400 1.92819000 H -2.36573000 -3.37935100 0.84198800 C -4.92172000 -3.23407800 3.11211800 H -4.76388400 -2.33197900 5.06446500 H -4.75447300 -4.08440100 1.12984500 H -5.96362000 -3.53550200 3.24565800 O 1.36107600 -1.11573600 1.66446500 C -0.54525400 2.66259000 5.47094500 C -0.10819200 1.87222200 6.55001000 C -0.67655000 4.05036200 5.66600900 C 0.21043200 2.45720300 7.77244700 H -0.03993700 0.78740400 6.41010100 C -0.36385200 4.62601700 6.89421400 H -1.03740600 4.65853700 4.82912600 C 0.09038500 3.83596900 7.95116200 H 0.54912600 1.82728600 8.60049000 H -0.47969500 5.70564600 7.02993700 H 0.33370500 4.29012100 8.91523300 47 COA11 C -2.51635500 -0.18437100 -0.02351900 C -1.29145200 0.20039400 -0.52515300 C -0.25661800 0.59786600 0.34073600 C -1.66187700 0.22577300 2.17742300 C -2.71073000 -0.17224300 1.37437100 H -3.32039000 -0.49214700 -0.69695900 H -1.11000500 0.20196900 -1.60359000 H -1.77940700 0.24688500 3.26816200 H -3.66150400 -0.46756600 1.82344700 C 1.05434000 1.01518800 -0.08419200 C 1.54363300 1.11226700 -1.38415100 C 2.85222000 1.55350600 -1.63155300 H 0.88684700 0.87132100 -2.22538800 C 3.15372400 1.78776700 0.76442500 C 3.65823200 1.89595000 -0.51852000 H 4.69281200 2.21474200 -0.67237700 C 3.84357700 2.08478000 2.01188300 C 5.16397600 2.53690100 2.10243900 C 3.64841300 2.13829200 4.34201600 C 5.72746300 2.79096800 3.34136900 H 5.74172100 2.68529300 1.18632600 C 4.94849600 2.58606500 4.49016300 H 3.00150500 1.96359100 5.20851400 H 6.75894900 3.14381500 3.41962200 H 5.34788800 2.77250200 5.48971800 C 3.37403000 1.66192200 -3.00319900 C 4.32369100 2.64174700 -3.34962400 C 2.95149400 0.79771900 -4.02087500 C 4.81725800 2.75037300 -4.63807900 H 4.66055900 3.35693200 -2.59242600 C 3.43713400 0.89466000 -5.32336700 H 2.23951200 -0.00042900 -3.78715200 C 4.37912900 1.87722500 -5.64200800 H 5.54561600 3.52011600 -4.90786000 H 3.08143700 0.18713600 -6.07593500 O 4.91516300 2.05748200 -6.86915900 C 4.50751500 1.22033600 -7.91001000 H 3.42147400 1.29991600 -8.10539000 H 5.04870200 1.53579400 -8.81212700 H 4.74886100 0.15959400 -7.70864600 N 3.08776900 1.88695000 3.14586800 N 1.87681000 1.35548300 0.95951200 N -0.45765100 0.60618300 1.71518200 Rh 1.20083500 1.22463200 2.74788800 O 0.47403800 1.09460700 4.84779900 H -0.31065800 1.65332700 4.92228500 H 0.16805400 0.19104000 5.00052400 76 COA12 C -2.52548600 -0.19779000 -0.03015300 C -1.29838500 0.17373700 -0.53245200 C -0.27738500 0.61999400 0.33048500 C -1.71388100 0.32568900 2.16459800 C -2.74788800 -0.11252300 1.36178300 H -3.31610500 -0.54409500 -0.70094100 H -1.10279900 0.12974800 -1.60743800 H -1.85696700 0.42544900 3.24863600 H -3.71025600 -0.37468400 1.80612100 C 1.02121700 1.05980500 -0.09453500 C 1.52507800 1.13599400 -1.39513600 C 2.81450100 1.61692900 -1.64394100 H 0.88714500 0.84392400 -2.23457600 C 3.09996000 1.89780400 0.74776200 C 3.60782300 2.00824400 -0.53169200 H 4.63822900 2.33957500 -0.68526000 C 3.80925800 2.15475500 1.99984300 C 5.13636900 2.57903100 2.08104400 C 3.66193300 2.07963800 4.32924800 C 5.72711800 2.75979900 3.32253900 H 5.69990500 2.75888500 1.16223300 C 4.97323300 2.50181600 4.47135800 H 3.04158200 1.83639600 5.19792200 H 6.76656200 3.08907800 3.39772500 H 5.39904500 2.61608900 5.47041800 C 3.34819200 1.70330600 -3.01242800 C 4.26170100 2.71008900 -3.37691700 C 2.97726800 0.78789700 -4.00483500 C 4.76849900 2.79776100 -4.66181700 H 4.55774900 3.46175800 -2.63819200 C 3.47773100 0.86264200 -5.30289800 H 2.29742100 -0.03233100 -3.75260600 C 4.38196200 1.87402300 -5.64147100 H 5.46837900 3.58779600 -4.94763400 H 3.16469700 0.11550800 -6.03581000 O 4.92809300 2.03587200 -6.86588800 C 4.57475700 1.14615600 -7.88333900 H 3.48979200 1.17132500 -8.09777000 H 5.11683800 1.45442500 -8.78730300 H 4.85895100 0.10488400 -7.64106500 N 3.07636800 1.91311900 3.13292600 N 1.82994300 1.45689200 0.94527000 N -0.49923300 0.67070200 1.70245400 Rh 1.16555900 1.27458900 2.73661800 O 0.47095000 0.93742200 4.83732800 C 0.37174200 -0.44681500 5.07288900 H -0.52947900 -0.85882900 4.57666200 H 0.29600700 -0.64694000 6.16067400 C 1.64863100 -1.12022900 4.57659300 C 1.40658300 -2.32801800 3.69947700 H 0.66762400 -2.96609400 4.22414800 H 0.90827100 -1.99735600 2.76351400 O 2.53387200 -3.10105800 3.48465600 C 3.40516700 -2.77880700 2.48987600 C 3.27841700 -1.66001800 1.66559300 C 4.46339900 -3.67350100 2.30350900 C 4.20693800 -1.46186100 0.64199600 H 2.48534100 -0.91792300 1.82159100 C 5.38493600 -3.45556400 1.28800700 H 4.53361000 -4.53640300 2.97145700 C 5.25924800 -2.35019900 0.44461600 H 4.09548200 -0.58628500 -0.00669700 H 6.20952900 -4.16156900 1.14988600 H 5.98013800 -2.18195100 -0.36012300 O 2.73160800 -0.79163900 4.98822300 C -0.45154900 1.78951200 5.40062000 C -1.52375100 1.34978000 6.17337300 C -0.25997500 3.14911400 5.14660000 C -2.40775900 2.29448000 6.70129900 H -1.68911400 0.28798000 6.36856100 C -1.14759600 4.07257100 5.68062800 H 0.58237200 3.44574600 4.51171500 C -2.22640500 3.65087600 6.46159300 H -3.25205700 1.95148400 7.30606400 H -0.99725800 5.13704300 5.48044700 H -2.92532400 4.38167000 6.87666200 76 TSCOA6 (frequency = 1053.7i) C -2.54495000 0.07140000 0.16069300 C -1.31712000 0.44241600 -0.36369600 C -0.30343700 0.88868500 0.48959300 C -1.70082200 0.60550000 2.33924900 C -2.74235800 0.15500700 1.54224000 H -3.34279800 -0.28129900 -0.49768800 H -1.13118800 0.38549100 -1.43900300 H -1.81567500 0.69524600 3.42624800 H -3.69264100 -0.12402300 2.00185600 C 1.02831500 1.28487400 0.04213200 C 1.52155300 1.26947100 -1.25950800 C 2.83848300 1.66801700 -1.52523400 H 0.87174900 0.96343000 -2.08376300 C 3.12913900 2.02659500 0.85325200 C 3.64232200 2.05275000 -0.43386300 H 4.69146000 2.31463600 -0.59739600 C 3.86891000 2.23588400 2.10345800 C 5.23310200 2.50298900 2.17307300 C 3.72540200 2.12371400 4.42952600 C 5.84762100 2.58541600 3.41798400 H 5.81247900 2.62636000 1.25477500 C 5.08296100 2.38659500 4.56396300 H 3.07748000 1.94160000 5.29190000 H 6.91926400 2.78711700 3.49029800 H 5.53027800 2.42049100 5.55926700 C 3.38114400 1.65249900 -2.89299600 C 4.32629100 2.60561500 -3.31262900 C 2.98453800 0.68284400 -3.82026300 C 4.84019600 2.59214700 -4.59688900 H 4.64184100 3.39376400 -2.62132100 C 3.49484900 0.65369000 -5.11550700 H 2.28052300 -0.09826900 -3.51603900 C 4.42983700 1.61444400 -5.51423800 H 5.56448800 3.33946700 -4.93160900 H 3.16632400 -0.13194600 -5.79936000 O 4.98398900 1.67770800 -6.73979300 C 4.61092900 0.73222200 -7.70124700 H 3.52906200 0.77711500 -7.92543100 H 5.16887500 0.96525600 -8.61753400 H 4.86290000 -0.29742700 -7.38679400 N 3.12660800 2.06768300 3.23595200 N 1.83247100 1.68460800 1.06256600 N -0.50886400 0.96958000 1.84408600 Rh 1.19277200 1.52683500 2.86192500 O 0.59527600 1.33331600 4.92864200 C 0.92042800 -0.40491200 5.28279500 H -0.10768200 -0.78790400 5.22118700 H 1.30201900 -0.24438000 6.29775500 C 1.90649300 -0.95231600 4.36862600 C 1.39109500 -1.82582300 3.22193900 H 0.44288900 -2.31170900 3.51455900 H 1.16624200 -1.22425500 2.31807800 O 2.28711600 -2.85879500 2.90990800 C 3.29587300 -2.64140500 2.04137500 C 3.58705900 -1.40778300 1.44848400 C 4.06708100 -3.76222400 1.70769400 C 4.62726600 -1.31625000 0.52475300 H 3.02257800 -0.51467200 1.72762100 C 5.10456400 -3.65354200 0.79126000 H 3.82219900 -4.71313200 2.18910000 C 5.39166600 -2.42896700 0.18589600 H 4.84505000 -0.34276400 0.07017500 H 5.69661300 -4.54015900 0.54350300 H 6.20739600 -2.34299200 -0.53725900 O 3.12439600 -0.82221200 4.55980800 C -0.52384800 1.89025900 5.41288500 C -1.15642300 1.41436300 6.57405300 C -1.09099000 2.98729700 4.73896200 C -2.32534900 2.01944300 7.03244000 H -0.72337000 0.57943900 7.13031900 C -2.25198300 3.58498100 5.21305400 H -0.58713800 3.34869300 3.83305600 C -2.88494400 3.10320300 6.36037200 H -2.80277300 1.63286000 7.93850500 H -2.67110700 4.44086100 4.67437600 H -3.80191900 3.57159600 6.72816000 76 COA13 C -1.99674900 -0.10942200 0.26481800 C -0.80113700 0.37031100 -0.25286800 C 0.13049600 0.95308400 0.60504700 C -1.27048200 0.60757400 2.43199100 C -2.23100500 0.00054400 1.63273400 H -2.73655900 -0.57217400 -0.39373600 H -0.57376300 0.27626900 -1.31718100 H -1.42386000 0.72995100 3.50997600 H -3.15094000 -0.37025700 2.08871700 C 1.44918400 1.42700700 0.16408700 C 1.96709200 1.38172500 -1.12431300 C 3.27610000 1.82376600 -1.37547000 H 1.34783000 1.01080200 -1.94344800 C 3.46409300 2.34050600 0.98496800 C 4.02938900 2.28614400 -0.28291700 H 5.06883700 2.59159100 -0.42469700 C 4.10436900 2.82591100 2.21828300 C 5.44014200 3.21031500 2.31863000 C 3.76119800 3.26370300 4.48991400 C 5.93141000 3.63499900 3.54813200 H 6.09254400 3.16073700 1.44372400 C 5.08381300 3.66056700 4.65325300 H 3.03122000 3.23155600 5.30778700 H 6.97813700 3.93493400 3.64488100 H 5.44071600 3.97545300 5.63603600 C 3.84230400 1.79793700 -2.73538400 C 4.88134600 2.66787500 -3.11290800 C 3.36483700 0.90965900 -3.70613100 C 5.41801800 2.64276200 -4.38712700 H 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2.12361600 C 2.26679700 7.53899200 0.90240100 H 2.64261400 6.35735100 -0.86511600 C 1.39594900 7.73218900 1.98779700 H -0.39052900 6.99943200 2.96133200 H 3.14168900 8.18039000 0.76773700 H 1.56925900 8.51886500 2.72530600 C 1.21535900 2.63667900 -3.84562700 C 2.12929600 3.41013100 -4.58574000 C 0.97376400 1.33450700 -4.30435200 C 2.75535500 2.91247800 -5.71515900 H 2.34576700 4.43736300 -4.27751000 C 1.58391500 0.82198800 -5.44554500 H 0.30312700 0.67553000 -3.74399600 C 2.48422900 1.61343800 -6.16169800 H 3.47083700 3.51433500 -6.28264300 H 1.36065900 -0.20249500 -5.75159000 O 3.13621500 1.21016800 -7.27755900 C 2.87258100 -0.06712700 -7.77930300 H 1.80562600 -0.19753800 -8.03910400 H 3.47348100 -0.18973100 -8.69055800 H 3.15615100 -0.86050400 -7.05984900 N 0.03160600 5.90203600 1.25624400 N -0.73940700 4.08762200 -0.35297100 N -2.90800800 3.21613500 0.67664600 Rh -1.50930600 4.56933100 1.32852200 O -0.85533200 2.75683500 5.19594100 C -1.74062000 3.30593800 4.42627800 C -3.07491500 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