2 544 N3 0.282635458181435 -0.200722640240523 -0.0770254653861375 H -0.098321132890332 0.0136528927466149 -0.0873009527388096 H -0.172755478467508 0.159562340047429 0.0700139047588162 H -0.0763781454503838 -0.038724483331638 0.0485069031674037 CT 0.368214741725995 -0.0531286463146584 0.0202221724256637 HP -0.0960092499778549 0.0713274241273766 -0.00555698887292433 CT -0.0605004405189955 -0.0324228871438893 -0.112655856102891 HC 0.0501765886555152 0.0460426787117798 -0.0145847675198373 HC 0.00206522310174512 0.00634552929977913 -0.0179297619748374 CT -0.423247841444972 0.0376182057481721 0.0608099516726825 HC 0.154827263617162 0.100306514692436 0.0157266132598287 HC 0.190266121372421 -0.157563387869481 -0.000846933462865213 CT -0.165499871589537 -0.112123920431403 0.0124497223064495 HC 0.071942015716494 0.0733727049728028 0.0179790989347507 HC -0.0240529062702182 0.0333045126135697 0.00955297974056024 CT 0.340890738162003 -0.197142103317194 0.138718317879718 HP 0.0949930901410926 0.090531774808389 0.0114665549011399 HP -0.0938020496648235 0.117714433907654 0.00205412848835307 N3 -0.949543262182011 0.00478618904645034 -0.190633178134672 H 0.134819205504694 0.00303043609784868 -0.0832186361507045 H 0.287337699462008 -0.256306817845164 0.03524012335497 H 0.310716897249941 0.247860454637428 0.0516480199215961 C 0.273471752192467 -0.198373292205162 -0.207019429458021 O -0.326625216670164 0.247752291394884 0.255685017410635 N -0.012581063605027 0.121689232037626 0.0404992713200796 H 0.169351946321984 -0.11127844386057 -0.0883952097956542 CT -0.690921037027207 0.0189634195542188 0.054793422389093 H1 0.069993253461814 -0.000582183310656598 0.00299662857637562 CT 0.456948793052171 -0.0350711631439942 -0.0552821525707642 HC -0.218848052734526 -0.00176645892189672 0.111420590718983 HC 0.024681551273073 0.0131869144472627 0.0385494621526473 CT -0.842474197788504 -0.0277908825472781 0.0822238587453014 HC 0.475929256668138 0.0387149319179885 -0.158613758577351 CT 0.346008447569817 0.0683529008568976 -0.219483946027086 HC 0.0138769707916496 -0.0309613684663659 -3.16782650792991e-06 HC 0.00358694720628376 0.018741613981726 0.0611383019104017 HC -0.270129099380344 -0.00886761921810161 0.141682345002986 CT 0.670125384449441 0.0361113192197945 -0.0873364924936882 HC -0.134221981337048 0.0831597577820657 -0.0502330970178555 HC -0.307429600626777 0.00330391777982758 0.11010940096615 HC -0.106631299106645 -0.115227297923209 0.0239953936130032 C 0.424359243535695 -0.0784597301010632 0.000249828122525608 O -0.172402434892878 0.0218130033248814 0.0361957152026908 N -0.139741353433857 0.00639833549422616 -0.126353773478822 CT -0.124848352166691 0.0422887696734103 -0.00689973348999573 H1 0.0324536141490677 -0.0250959684819209 0.00140362052756331 H1 -0.0125169738753766 -0.0187569757814592 -0.0116152912576302 CT 0.0190120354933561 -0.0207362021633438 0.0172900807392077 HC 0.0399643277231961 0.0287193517970873 -0.0227861775539771 HC -0.0079790836978473 0.00779386444566071 0.00148424584172629 CT -0.111236151717357 0.198083813959193 0.124899219431652 HC -0.160156197451192 -0.126885565650961 0.00966901141539185 HC 0.0219373469325407 -0.0606327177083905 0.0125039829730902 CT 0.507478634035642 -0.0435491165280062 0.00807706494129622 H1 -0.0279955019920015 0.000940607963490697 0.00444019218110639 C 0.526594943670426 -0.266921644782809 0.306429482519241 O -0.188146523695256 0.253051700731122 -0.026684206679431 N -0.360585155084603 0.0338589481125392 -0.272864224266499 CT -0.125547846699658 -0.0677234197217184 0.0678746881375033 H1 0.0472593385671281 -0.0225919567308392 -0.0478091513695011 H1 0.0813889545375798 0.0742026737759179 -0.0201615207192859 CT -0.281841772196886 -0.0516436822252849 0.0988678649970449 HC 0.32691624451574 -0.0175601009302164 -0.124913043036966 HC 0.00749699675488033 0.000253972340951739 0.00030741801403174 CT -0.660947631086855 -0.10323098129919 0.185000563914855 HC 0.380653289906625 0.190879319422253 0.0181024031482026 HC 0.149705105202589 -0.00308323580847614 -0.191817735591647 CT -0.190627071905056 0.0265462520017905 0.170272988555887 H1 0.24634230117203 -0.0821050601652628 -0.129966106112613 C -0.0394777714504682 0.00887480239225147 0.0339981779679048 O 0.068287049151088 0.0129544674223376 -0.110295488774671 N -0.048258847942126 0.0800083964230369 0.117480398827208 H 0.0730588486864254 -0.00228717812177071 -0.117349800826159 CT -0.150564695106772 -0.0622300623110459 0.0384481519536268 H0 0.140692902192134 -0.0162169811499618 -0.045518947537133 H0 0.0430773459659569 0.0376589921722311 0.0347976559648308 C -0.519098473591103 -0.060314036697767 -0.232866868869995 O 0.166442934391665 -0.0202656114433504 0.049574581471656 N 0.259563912086992 0.164211717243579 0.122134243333523 H -0.0395879235210702 -0.0700746909965126 -0.0114567179098174 CT 0.626076849848062 -0.0149748918780835 -0.132545385401371 H1 -0.20910770062273 -0.110973859482259 0.10994139108194 CT 0.345463625243007 0.0559606530191012 -0.0792680603291999 HC -0.0886286005018966 0.0157998924226903 -0.055438114701593 HC -0.108008336164011 -0.0946033773662508 0.0583816743753487 C* -0.475280313053902 0.216445169816466 0.198651476856543 CW 0.732282117749646 -0.00379631395745525 -0.565322223180107 H4 -0.218275505204812 -0.12948448473211 0.178799896364676 NA -0.275259341896031 0.12313795633957 0.208586930996106 H 0.0709936919988419 -0.0959549753341697 -0.029512268835746 CN -0.0979712908079119 -0.0489019373279018 0.146865592940677 CA -0.0776468761817847 0.0864589472770062 0.0350792334378874 HA 0.0361957461657761 -0.0346972963649845 -0.0253387359403737 CA 0.229314403662628 -0.0151543084662765 -0.146899603154364 HA -0.113358951001114 -0.0287544854530435 0.0947453045821442 CA -0.141151195371768 0.00115886825237166 0.0733868158294379 HA 0.0721667767227035 0.0298758772991519 -0.0449221587241563 CA -0.362524155557558 0.152665611049634 0.282878498670917 HA 0.277976963719613 -0.225824522733193 -0.213575678278811 CB 0.17641129519356 -0.000992230382972054 -0.112900961341566 C -1.00450450284124 -0.114886780458182 0.341507557539747 O 0.436747571598431 0.112184132570844 -0.159617419699571 N 0.287353739018819 -0.00474721561644376 -0.0838271682593874 H 0.0779567936019305 0.0668113785887451 -0.0504467528551556 CT -0.210446878604166 0.0979891353041547 0.0912193208055963 H1 0.0841988472861982 0.0259378730054424 -0.0106463678359967 CT -0.120781422264254 -0.0645966357602867 0.0436456179190331 HC 0.0773314902316878 -0.00486369452219625 -0.0601645274078777 HC -0.0133478886414816 0.0224615426424244 -0.038935457317095 CT -0.874540440588182 -0.106521521339398 -0.0500499410374967 HC 0.169882519991338 0.0540113837563123 0.137362444182189 HC 0.540027521708536 -0.01525309872821 -0.0797037163627319 C 0.440220431281206 0.0938694646223777 0.104219411096383 O2 -0.248968812850552 -0.0547638685076171 -0.0538720079228388 O2 -0.0737923268342996 0.0143284835829496 -0.0536155414907398 C 0.610495014328816 -0.237805584067992 -0.180635987032482 O -0.216517736009692 0.0684577696972599 0.187776059830648 N -0.448817405765164 0.184782265170386 -0.0981867568413597 H 0.0155352279703066 -0.00833267398287502 0.0291680263397864 CT 0.168700330798625 0.0606176123392358 0.111184399845703 H1 -0.0369870033881791 -0.0178049895479396 -0.0178007451202226 CT 0.245916470626255 0.0663485818404465 -0.124772119601252 HC -0.0245115288722267 0.014223917718907 0.0405532850107628 HC -0.0902200253677917 -0.0247420551836489 0.000190876337685048 CT 0.434968423828332 0.028214121662589 0.0339305859058054 HC -0.304462862971835 -0.140678860675071 0.0331064183497746 HC 0.00502429983808538 -0.0060306074908598 -0.0165239098191017 CT -0.0366653958596987 -0.0624210492464428 0.0902950270031612 HC 0.241058712566119 0.0722868400055395 -0.0132511431215496 HC -0.0959624996882755 0.0261933589022371 0.0464923809416403 CT -0.754760539864494 -0.0184786795745122 0.0607177791103222 HP 0.438540739592623 0.0938899008213686 -0.127468292681041 HP 0.0782744437881213 -0.0412522212277097 -0.0357096171201246 N3 -0.258638396770101 0.0989534671721973 -0.0918402511548506 H 0.217549020241301 -0.0441110255346228 0.176449360145879 H 0.0483073766392288 -0.067828878257565 -0.0474028699306111 H -0.0133423896190029 0.0165363785921641 -0.030706385607595 C -0.265862464410463 -0.0906546173100631 0.122331985425411 O 0.0449564707561248 -0.0308930255916317 -0.0563904469281552 N -0.0546595294918907 -0.0270317222937141 -0.0240152162963833 H -0.0158259154913304 0.0287460806695746 0.00546601189213657 CT 0.173226953034406 0.0740117364956956 0.0116565108343673 H1 -0.00358776014622722 -0.0313873211800136 -0.0304237359997456 CT 0.353308207837005 0.103012540738345 0.0533033312655917 HC -0.142871218726771 -0.0647872760044674 0.0255778499727101 HC -0.0485218627602042 -0.0103784667906531 -0.00966160324345562 CT -0.36762252228627 -0.0216351592971489 -0.028742670101227 HC 0.0915021310882112 -0.0173044774911396 -0.0476659477809387 HC 0.0748706368898196 0.011417137578064 0.0103604682722247 CT 0.00716731731658821 0.0144127303609422 0.0545097060095502 H1 0.089369904863317 -0.0067044300859638 -0.038151873674118 H1 -0.0422004832671374 -0.0197074926839546 0.015982929212882 N2 -0.296849998293632 0.0499082049197054 -0.148379293782884 H -0.0871527592221248 -0.0541900702538468 0.042268409429507 CA 0.685344673572649 0.141406737550357 -0.0691360306024267 N2 -0.549368643310963 -0.0896183903121688 -0.0208179877503433 H 0.25083279406434 -0.0320247944646888 0.15836769351497 H -0.0220994206187197 -0.0032245053000523 -0.0121149433878657 N2 0.340977811181097 0.0128569439803401 0.0990295777592102 H 0.0672847880961782 0.0401582308453429 -0.0466901489978896 H -0.417273720502562 -0.0454173871692783 -0.0358102556794407 C 0.213853400803232 -7.22051125353618e-05 0.0414969066322334 O 0.056713363237852 0.0663803018523724 -0.076212338309907 N -0.597771292836102 -0.117797639653419 -0.0705312678110282 H 0.193004127213193 0.04897709340792 0.0201376844191287 CT 0.242286275349036 0.142505149525367 0.07463377150233 H1 -0.0736925557872463 -0.101818536774654 -0.038766238118067 CT 0.5668629473557 0.133367697355198 0.0580243995446002 HC -0.141003085009579 -0.160785206151328 0.000747970199881249 HC -0.0508343369703618 -0.0142751525979518 0.047197461928031 CT -0.379030636376989 0.0335019971009363 -0.0880554018020639 H1 0.0562095233590769 0.00513348270383918 -0.0329873002550749 H1 0.00612923837899441 -0.0177743915240205 -0.00751429063911155 S -0.0264216737926764 0.00140804032827219 -0.0253575805826384 CT -0.370245894392709 -0.00831554599097267 0.13698504771366 H1 0.177918841379202 0.0985930159144055 0.0295595383282163 H1 0.108206707019835 -0.0966172824895069 -0.0122486879956865 H1 0.108356682364805 0.00830687703946237 -0.126291241660467 C 0.241099984973863 0.152515082371843 -0.00427270966944698 O -0.256309545434169 -0.155160579467019 0.000101903188384767 N -0.0889264577402357 -0.0529084436282446 0.1155207359465 H 0.0311957205531803 0.0212699718942793 -0.0283560489163448 CT -0.254750030943203 0.226556741596341 -0.0617626553661363 H1 -0.100196750567762 -0.051634099315125 -0.0493629211342034 CT 0.528327370037747 0.00186274301697514 0.136725167017605 H1 -0.167635946525743 0.0848843254094715 -0.123779692332405 H1 0.00398074019776651 0.00639760113233177 -0.0213532998928791 OH -0.170078238264226 -0.163871894229352 0.0946760536374035 HO -0.0793972825740692 0.00480139032476254 -0.117166040505308 C 0.671672599374121 -0.0619033456966339 0.00810642437595696 O -0.222194915952279 0.00811338320339772 0.0181878855905221 N -0.334869349860508 0.0336530529006487 0.0360909311192636 H 0.195074567706932 -0.0805692132918012 0.036580752145665 CT -0.49432686633198 -0.00969409200259873 -0.0518753200346013 H1 0.0967174848349637 -0.031786049930592 -0.0348738733290103 CT -0.019108833420837 0.106955297237503 0.143374428626905 HC 0.155672555279652 -0.0996794056409324 -0.122977516004601 HC 0.00250997525949093 -0.0291134634843451 -0.0315776873474737 CT -0.516013485454939 0.0878830178074746 -0.0878231508569769 HC 0.282467619666751 -0.132930072366227 -0.139168359108997 HC 0.238210702199616 0.0579802125644627 0.199479491713948 CT -0.149078032266431 0.0844142285992314 -0.087705081688801 H1 0.00725597935186641 -0.0130425238333549 -0.00277604560695221 H1 0.0590538087102539 0.017723751099739 0.0604413572439639 N2 -0.393788600073241 -0.204159646041079 0.100921955589675 H 0.136651238575593 -0.0263014666991201 0.0271385210176038 CA 0.39448002031253 0.0768343923522987 -0.0505137195627561 N2 -1.33807898412574 -0.134321450943573 0.0228375779292703 H 0.721241339212737 -0.000992966696424943 0.0470146942201628 H 0.322001002097647 0.215816070466048 -0.129802755082369 N2 0.360845963606304 0.209634137017939 -0.112726121443203 H 0.0196832983223422 -0.0569607964133407 0.0397462446679403 H -0.179440389649462 -0.146386460356307 0.0873809155561979 C 0.636734624807525 -0.226977512324012 0.349464595079297 O -0.264213177840049 0.171562226174102 -0.156882987862192 N -0.223865696617413 0.0554171953268403 -0.113123668286364 H 0.0120717248094875 0.0190799568340806 0.0114103599593565 CT -0.395279107801736 0.047350786020165 0.132758651983512 H1 0.0537340278433298 -0.0315266921842587 0.0426626222624213 CT 0.604523484514292 0.00707013582789772 0.0251309493795985 HC -0.2608916272899 -0.0747542452638782 0.0988006338638014 HC -0.15446744055956 -0.0509603880665021 -0.121634055100632 C -0.0032115633782417 -0.0503662996578989 -0.00589197350031395 O2 -0.0414295898840645 0.0611703365898654 0.00696790359551624 O2 -0.023254448781864 0.0275687239844505 -0.0547613300634957 C 0.630714673944786 0.256120596590209 0.00919316283782454 O -0.339271677678163 -0.202716177118463 -0.129412550242959 N 0.341450161976906 0.084073279912385 -0.125189737125996 H -0.0346133816559888 -0.0198347038017886 -0.025622654103534 CT -0.677368149196944 -0.0119098900684821 0.00715652937361346 H0 0.330723644210803 -0.0287996533077761 0.207790327171022 H0 0.0482762111396569 -0.0245943307085401 -0.0230620491158398 C -1.02476541911977 0.141930914441159 0.456253004395461 O 0.502225882625435 0.171309094382242 -0.356422897198622 N 0.879844624022723 -0.266059435831702 -0.324872753994681 H -0.267704397970053 -0.0551932943884328 0.185111466718471 CT -0.46155105845506 0.0290383264206292 0.0594767620693454 H1 0.168111989106104 0.0558304348831166 0.00420330039069738 CT 0.836054361464339 -0.00765683489841255 0.0538712207541648 HC -0.12747658518825 0.114369393848001 -0.0588802204369594 HC -0.34738397050664 -0.0963326999672494 0.085092768974887 CT -0.752392322314228 -0.098160939116403 -0.0784482799058965 HC 0.0620624251842326 -0.0203500188676657 0.0316414111194692 HC 0.310935822693802 0.101356775490918 -0.0717143757095466 CT 0.21282428067087 -0.0824531663802737 0.1421884813281 H1 -0.152426854697535 -0.0469870304373995 -0.0725674501360697 H1 -0.0721273001040281 0.0676824150565704 -0.0470713192566473 N2 0.532751622237301 0.0726414580864529 -0.167557626136327 H -0.160979237897477 -0.0504798116980805 0.0501883803007216 CA -0.537441129338501 -0.0852554371266699 0.147328243975214 N2 0.394130409611893 0.0217099997735906 -0.148835071273663 H -0.192344196782496 -0.0595042937017637 0.0972628230353882 H -0.0957066228315762 0.0611304042518545 0.0197175204400925 N2 0.689151504030423 -0.153269482627098 -0.215487226323238 H -0.075585558582054 0.0418441373290767 0.0190607453962771 H -0.367751497461392 0.181293094861379 0.115546848555164 C 0.0747156356707502 0.00609869564671306 0.117151116483282 O -0.0684262227297934 -0.092894462750245 -0.0642079971388867 N 0.313276604087396 0.0628482277879528 0.182277451698554 H 0.00676438797425033 -0.000256572359676632 0.0147757330550949 CT -0.795568538701734 -0.107070544840057 -0.180755816440384 H1 0.119644393299898 0.0822115045312373 0.0534353691718272 CT 0.274808917280294 0.0357501775538258 0.0265411589148402 HC 0.0420454557619494 0.0220590169289503 0.0113943708714794 CT -0.831108399783162 -0.0177793839879144 0.116843354691217 HC 0.275994485496672 0.159638410019135 -0.155036443162412 HC 0.294103234342665 -0.182247585665394 -0.0821225003772843 HC 0.0914736157348451 0.048126380628262 0.0489245155765173 CT 0.108634196375088 -0.0334734927488881 0.0532446670876545 HC -0.000143248933203169 0.0168546366243931 -0.00152682830536038 HC -0.0147744990944887 0.00779515628187674 0.0168961858447328 HC -0.0701187418251454 0.0260681049315542 -0.0560422753996073 C -0.121474095083005 -0.04042144250952 -0.18202336526084 O 0.0325860483797812 -0.029710812774735 -0.0312598781599813 N 0.582667221413795 -0.0306174443573204 0.185161186366178 H -0.0802838617055879 -0.00320965144539931 -0.0448547525092702 CT -0.205292943464275 0.175091317590656 -0.128068819635862 H1 -0.00873276189453824 -0.0157590315970867 -0.015238458346976 CT -0.331057415655232 -0.107519611754417 0.0569603257478066 HC -0.0441954189514281 0.0273250830652319 -0.0254503538771839 HC 0.138082517356161 -0.0512405490807369 -0.0366311303662625 CA 0.314211877254697 0.0246896467498784 0.161251816858646 CA 0.0102350051265793 0.0486336522221828 0.00188418103348482 HA 0.084020997629878 -0.0276808558976699 0.0361242376640414 CA -0.399168770939811 -0.0199662129082367 -0.166818520185491 HA 0.056923558474104 0.0290862468800458 0.0208441274349003 C 0.522514938957223 0.0362399211909315 0.22868689443061 OH -0.157051446654972 -0.0789275967126133 -0.0782835276200685 HO -0.0403618628950411 0.0110162466874901 -0.0180561616782836 CA -0.290953096513289 0.024440810638517 -0.101367156240829 HA 0.17786302810808 -0.0506496978470932 0.0678806591068292 CA -0.0977201960301256 0.0314349475854224 -0.0734954855579424 HA -0.0289452447421783 0.0383113777520504 0.0021428826955945 C 0.368282989845434 -0.258814525195877 0.101079391918053 O -0.107202437914492 0.0969354705253967 0.0578713638354685 N -0.0889085041657167 0.149374727287255 0.0516417261393398 H 0.0558157143564647 -0.0661760205181759 -0.0548022468262074 CT -0.536348456807458 0.00892708148623926 -0.0302501371314262 H1 0.10146481396463 -0.045530231593937 -0.0340888729519932 CT -0.436271325724937 0.0773356793861028 -0.108124543611924 HC 0.181881086326213 -0.0917262837744878 0.104328802912676 HC 0.0787559940060061 0.0167515481911168 0.0141281141562036 CA -0.353843117128705 0.065401162867127 -0.208429834511704 CA 0.482621055563719 -0.0504776796716275 0.218448524618496 HA -0.0658668409487792 0.00568583950345414 -0.0158741645654712 CA 0.487866912299578 0.0119512394191077 -0.0410131878552122 HA -0.188226356548143 0.0114499909045171 -0.0360644470277787 C -0.759656881831097 0.012994657518495 -0.0898930621861345 OH -0.114283551616082 -0.00524532573417447 -0.161807608515286 HO 0.0876470939766336 -0.00238976722868212 0.160373304682932 CA 1.1957107911495 0.00154889916571632 0.0479987958737512 HA -0.144826688196516 0.00842208148317719 -0.0496471229104789 CA -0.291877994089365 -0.0321000298281018 0.207293995894798 HA -0.165238866844409 -0.000566832942747508 -0.0410896305847445 C 0.016024673572926 0.0137148107098739 -0.0213824451971243 O 0.143387955792103 -0.00402736795811848 -0.0727167975626881 N 0.425117875559984 0.0822676241566064 -0.0186588120776497 H -0.17574406107109 0.00870428115370958 0.103186520013255 CT -0.196914928288016 0.0930011863461024 0.116681860820221 H1 0.0845506940439719 -0.0467666725811382 -0.0784847934734711 CT -0.084175688653335 -0.0476876760313816 -0.0829818994772425 HC 0.0515949143954497 -0.00202251564337118 0.00695490639895267 HC 0.0696245022793264 -0.0172125010907842 0.0479287051425366 CA -0.82356684167689 -0.0854131096823531 0.142737309153201 CA -0.0618546652943065 -0.0209153883590801 -0.219315080562866 HA 0.0931673487572715 0.0102742083639388 -0.0255167825853994 CA 0.268494196611605 0.0473805915823194 0.158741885548353 HA 0.0966527956262906 0.0133219585034245 -0.0118613764640013 CA 0.299611809360528 0.0482474183573526 -0.142144414110983 HA 0.042181019051637 0.00403916474475178 0.0161157583486373 CA -0.808889769747888 -0.123401007045118 0.083222446919189 HA 0.108056367118737 0.017196907599349 -0.044305857132341 CA 0.701327846712461 0.0832105418853286 0.0858135579355096 HA -0.0239078928314622 0.000966886926604058 -0.0521294339338636 C 0.997555065462058 -0.301035581113087 -0.234387903519702 O -0.111644585382754 -0.0510527558368083 0.106442159188953 N -1.09630769867434 0.294231363641792 0.337363894963017 H 0.220657211979539 0.029128714833124 -0.196432309497276 CT -0.0790929642110985 -0.11988602850586 -0.14431692703676 H1 -0.0697321143058834 -0.00428443005995487 -0.0177688401484542 CT -0.790195798234752 -0.0825660779269202 0.019683414139686 HC 0.462829441939711 0.0766805673494279 -0.132911895318861 HC 0.112995415835611 0.0539596928316823 0.0856721592328753 C 0.692272357954203 0.331567691316216 0.182060003559875 O -0.0437762337049303 -0.00427895123930555 0.0184628375004536 N -0.988968131997306 -0.422632915419385 -0.538170547035826 H 0.398549422455312 0.0461177757562668 0.347841252783794 H 0.124001021501082 0.0264048629504869 0.0659137933894787 C 0.437563155323544 0.0921741906717044 -0.0259543883472752 O 0.0700933562367104 0.0525203365696588 -0.00637546533283785 N -0.413846737526745 -0.090523501352466 0.0420085886125471 H -0.0964619192397264 -0.036028566281347 0.033742608240251 CT 0.461098817637848 0.0257560491249081 -0.0540962563097959 H1 0.0197733629213612 0.00358295693454774 0.00321399590408931 CT -0.612326157394998 -0.0950459864207872 0.0345567367512794 HC 0.0473107211713374 -0.0173940162598032 0.0124796223216921 HC 0.168817079482519 0.119735929025229 0.0818838586478513 CC 0.429696602501296 0.147513908726675 -0.0856840648864877 NA 0.404017533659306 0.0276819600255423 0.0803149073166442 H 0.013401107446804 -0.00877400925804769 0.00898024522787676 CR 0.215405075659153 -0.196455498173842 0.280925021665643 H5 -0.139773372957335 0.0584258282462223 -0.0908120779633824 NB 0.0415465438935285 -0.0160379956608355 -0.0187169841581769 CV -1.05295669415772 0.0594060789968089 -0.27350520999635 H4 0.185014880699161 -0.0384621538276431 0.0750109899381745 C 0.106767184118825 0.0785655770666162 0.114034753234933 O -0.0406505665004374 -0.0235559099839837 -0.0615120496467245 N -0.0283625199079707 -0.0835682821433304 -0.0910005903200602 H 0.0280586242452247 0.0184350650642546 0.0428075268470509 CT -0.0555096964726498 -0.0143613950541959 0.0254264491919805 H1 0.0217918345382437 0.00616959859877316 0.0124851430895616 CT 0.000495490704980978 0.0444724241411931 -0.0286416871888385 HC -0.00173522285552383 -0.0105111175179739 -0.0108373962847866 CT -0.00913123252910483 0.027893762010965 0.0815257659150041 HC 0.00265370885655396 -0.00717476462098582 -0.00425667937173316 HC 0.0280280612073391 -0.00633717822492784 -0.0316910379760829 HC -0.0144204657245285 -0.0204162723960768 -0.0356309209338998 CT -0.00924922715354571 -0.0153382692276594 0.0932410426420813 HC 0.00531849569352288 -0.00119617681606104 -0.0159966644860155 HC -0.00878270831741583 -0.0195298930185307 -0.0385994263456975 CT 0.0291505268469242 0.0332207192365278 -0.0119334546311237 HC -0.00752817232047157 0.00714175956432758 0.00302635629142397 HC -0.00339624640609004 -0.0112513905078741 -0.00437208555343439 HC -0.00297646253708766 -0.000549784812250521 -0.00566342071887146 C 0.090682470890382 0.0165653828337883 -0.0330237046880392 O -0.0526049180022531 -0.0208921759207535 0.000133129697299117 N 0.027300868729724 0.0109835575401675 0.0208054124420115 H -0.0311015057565892 -0.0121261336295292 -0.00695316049511283 CT 0.0388182500195498 0.00148626390971779 0.025015561491666 H1 -0.0291917755056307 0.0038945085617535 -0.00691017382173773 CT 0.00684654680667468 -0.027772946076745 -0.0498046046889949 H1 -0.0182957040234265 0.00281939659777686 0.017936484548667 CT -0.0510925304149643 0.0556282306561363 0.0175056356211927 HC -0.00812877251305513 -0.0198650936000215 -0.0214265151054067 HC 0.0431193882426491 -0.00905454743974616 0.0208072820447918 HC 0.0108782929747339 -0.0122657794887176 -0.00604266507435056 OH 0.00760230178695565 -0.0281041547776363 -0.0151951098747462 HO 0.00457554193651089 0.0220180134587104 0.0163683196462331 C -0.0563744322900012 0.0363402389848758 0.0706490685307241 O 0.0319090263252563 -0.00737170320030955 -0.0478108481154619 N 0.0231271360356766 0.0160615898007829 -0.0876804293956987 H -0.014190555282254 -0.0133606104560423 0.0352722894387031 CT 0.0648488141598299 0.00873470243093158 0.0993890398794352 H1 -0.0131020320640627 0.00405943538761372 -0.0101823480238841 CT -0.0198491481785232 -0.0795963216209557 -0.0859581941836172 HC 0.00666028889900785 0.0180680228794232 -0.000194896750948695 HC -0.011853682783509 0.0197823181885345 0.0105582832018122 C 0.00523108083492418 0.00108906437541895 0.0981946386932148 O 0.00484819267494827 -0.00277486575537783 -0.00583368232898356 N -0.015914579287635 0.0722541175818406 -0.0238163724280053 H 0.00770931969276539 -0.0392357495076577 -0.00476494632346497 H -0.00256087725189263 -0.007075449472447 -0.00985613529911496 C -0.028510695053052 -0.112035768839904 -0.028255517720887 O -0.00394085135055777 0.0538723818300393 -0.0312209134808247 N 0.0397873542327932 0.0301014698125205 0.0617373456269045 H -0.0113751177059475 0.0256504131110514 -0.0252299058881118 CT 0.0112120744978049 0.00736889281511361 -0.0191321955786576 H1 0.000957182348478899 -0.00376889155169515 0.0102663699877642 CT -0.0279644519524533 -0.0494082097358903 -0.0364583837729527 HC 0.0116554421317044 0.014943204856865 0.0162952072793044 HC 0.0149071104294901 0.00383794078185554 0.00243502784180463 HC -0.000558725687974479 0.0101400267288573 0.0110607474649638 C -0.0752272118042857 0.0137293372157691 -0.0418702380805346 O 0.0184074300225121 -0.00680567252905817 -0.0311432934790884 N 0.123693426595571 -0.0161492579891507 0.12685620276878 H 0.00428457271507179 -0.00959005194789439 -0.0170857152863854 CT 0.176482918601977 0.0836154840178322 0.158669432941408 H1 0.0326056907751144 0.00996295099811881 -0.077314209075747 CT 0.0148243282800375 -0.058034265773525 0.103757579187579 H1 -0.138875860049546 0.0502906694502367 -0.058639486628378 H1 0.0702107651114874 0.00731412347414171 -0.0328924833263859 OH -0.121645605197582 0.0983117962981541 -0.135801793032761 HO 0.137986682580277 -0.114588166433594 0.119245054189545 C -1.06258591551892 0.040749649994198 0.0842936343409783 O 0.215293724447364 -0.0773225546122985 -0.166574263774438 N 0.311730434564922 -0.0164934565781217 -0.0261010311336032 H 0.141055540852265 -0.0341612199435385 -0.0645831023461528 CT 0.646718953112164 -0.128622179488314 -0.109270684629674 H1 -0.121041314557912 -0.0323781507962192 0.097432202370652 CT 0.473927303855098 0.0696716277631484 0.0557913377748876 HC -0.284956017841042 0.0982158679060178 0.0486647692100279 HC -0.155707229713726 -0.0821564113202079 -0.13411108510979 CT 0.509179939460963 -0.216882227433891 0.134201660516257 HC -0.344854211107577 0.0730852082596448 0.0255568282015745 HC -0.0664667465194203 -0.00909942284786504 -0.0900505950179672 C -0.106309551249413 -0.0790451559724988 -0.0154170504923876 O -0.153982134771271 0.17250237765382 -0.10090929786037 N -0.106079441463919 0.0525698778605391 -0.0393205812531543 H 0.182053753778542 -0.0570102248049959 0.0946660880020985 H 0.0467812591031277 0.0177652193144562 0.0188247972638509 C -0.711726959794363 0.241222776765556 -0.0353411934601267 O 0.0535159749343192 -0.0153855633021288 -0.048752904960186 N 0.68215478510668 -0.195170247002599 0.0718278344835215 H -0.176934782191866 0.0782490437438645 0.0661497003733012 CT -0.217108920224919 0.0815642973428926 0.00290162963924134 H1 -0.0125911012773161 0.0163890193447051 0.0189555418524362 CT 0.0692087178965827 0.0281353167945955 -0.0147686100840819 HC -0.0140716146264679 -0.0216595322251471 0.0221366733048795 HC -0.00867936473952553 0.00522156734484107 0.00460343342085746 CA 0.118277639939825 -0.0142414096463272 -0.0680316860179946 CA 0.323763621506336 -0.0783028102351537 -0.097055525002667 HA -0.239711935386151 0.183571933698626 0.0664959987997486 CA -0.455076894717322 -0.0275486224959637 0.203105321418522 HA 0.289817410998993 -0.0642960278424858 -0.11836610595399 CA -0.587692399141653 -0.0439220941260071 0.21830812042143 HA 0.185041963225052 0.0915163767932347 -0.0694641489161202 CA 0.354906735765176 -0.243697533327771 -0.0887813563208279 HA -0.120787384503635 0.119802393662528 0.0186259083914253 CA 0.604902222699899 -0.0395091968531487 -0.263894294140631 HA -0.460839638901349 0.116474432095052 0.188814323742527 C -0.290142628623898 -0.0813682892545774 0.244671327382681 O 0.207870062163094 0.0653544171433686 -0.247306057623129 N -0.0574769682008183 -0.0882870326185271 0.0387720479370481 H 0.0321876962143286 0.0211914480984882 -0.04390281445963 CT -0.432603645429558 0.201416263809616 -0.0265548560681891 H1 0.321652642888245 -0.0911181939763542 -0.095021657378169 CT -0.426958902091785 -0.00186247562069494 0.120504479286019 HC 0.0527711624769931 0.0770954731152928 -0.0258781983000374 HC 0.353809025938982 -0.0851449410700476 -0.138214662339794 CT 0.0267932962398011 -0.0279062000769337 0.0352630462608769 HC -0.0908666284980288 0.0194864477005761 0.0618179522436366 HC 0.0418705051844043 -0.0120527440660056 -0.0144081137603431 C -0.232327433210674 -0.028192328636828 0.0577641700511718 O2 0.391868400399387 -0.000800428609286308 -0.0946319643056029 O2 -0.108951420280037 0.0397359735391231 0.0251557481484455 C -0.40363865712944 8.25287966553789e-05 0.0932401242103512 O 0.380125272937667 -0.126904693836089 0.119208134495674 N 0.638606822756676 -0.0386026730690574 -0.0641565948915549 H -0.36544710751691 0.0587615849091541 -0.0337467654682245 CT -0.350156735033066 -0.00701795582445425 -0.0527309137294502 H1 0.0575964175834321 0.0250235982243552 0.0240890500267272 CT 0.328958920921618 -0.133202826080013 0.0163882999546414 HC -0.0902383510230926 0.0332970668875802 -0.0565118097776109 HC -0.0235501334962449 0.00793890168118407 0.010958387659682 CT -0.404748889875301 0.0488993546816829 0.23978473874281 HC -0.00733050193975262 0.0168345433861744 -0.0491816709986424 HC 0.0581489179386071 0.0148396195234267 0.00899176099412741 CT 0.629637813779986 0.0541084169093747 -0.115307914705343 H1 -0.208040071350341 -0.169732500690578 -0.0517686109621931 H1 -0.222082636317507 0.155061556667448 -0.0490702501035775 N2 0.121460163957891 0.0163706609294505 0.190155409810759 H -0.0431797033827842 -0.0735484040279293 -0.0744550530479217 CA -0.133699818410426 0.0246587693809488 -0.0328047989775979 N2 0.103690225672733 -0.0533230189820566 0.0825297115554706 H -0.0321011514776972 0.01417643351154 -0.0237194488031407 H -0.0202827529864968 0.0374330521245581 -0.0222567509867915 N2 0.0386097730331121 -0.0555181691980273 -0.101972093580049 H -0.00141152525818694 0.0549210307119985 0.0359555247348934 H -0.0113950596971427 0.00996017648265202 -0.00522852514856809 C 0.836499752304326 -0.0464818383551593 0.4956851790403 O -0.200377666520185 -0.111674203006795 -0.157614497397332 N -0.77249387006386 0.117921997772595 -0.473173123435195 CT 0.369697329771045 0.0721393806406325 0.0984502221215275 H1 -0.0579955521066819 0.00406403287688206 -0.00056308587225283 H1 -0.0767248418476864 -0.0534608346444987 0.0298718142171512 CT -0.00200336191579593 0.0185150694951335 0.0398295212869757 HC -0.0164820952633129 0.00389084762665423 0.0029057185677932 HC 0.016285435411651 0.0308960702592112 -0.0156239843680939 CT 0.00836102476974489 -0.000112367525776058 0.059709392440394 HC 0.00217028837123283 0.00733977539995743 -0.00212511436167053 HC 0.0293033882332668 0.00505881336069327 -0.0152466626188041 CT -0.143840475294174 -0.110703478500308 0.0187814753308286 H1 0.0599884575742125 -0.0161542016030984 -0.0462960096656612 C -0.428764963128972 -0.0760065547281356 -0.139045595176422 O 0.173539959974415 0.0268969784137771 0.0760368295472282 N 0.494114559333569 0.129947893111206 0.158672401375905 H -0.159810023847042 -0.0180444050419841 -0.0833633233595388 CT 0.109370938596428 0.020999548243845 0.00346098202107314 H1 -0.067869188061999 -0.0165895446470625 -0.0542317003807152 CT 0.289624356439087 0.0117495236604738 -0.0358642414153029 H1 -0.133791293231871 0.0568830484230551 0.0478915233200491 H1 -0.0640633320204665 -0.0527131432003699 0.0293008341565453 OH 0.00852168168703749 0.0358567225727293 -0.000219527608265047 HO -0.132070914340254 -0.0805468765839952 -0.0377992780974363 C 0.306776917920082 -0.14479960379782 -0.135159166416056 O -0.164088024189206 0.175843163638651 0.00119765559340568 N -0.359419958466972 0.147620503897827 0.162094563660727 H 0.135130037062304 -0.105124014684992 -0.000771067769025358 CT 0.198753099828646 0.144909522892158 0.0222532656062508 H1 -0.137409896146445 -0.123284544332577 0.00757825163899462 H1 0.0154956445106203 -0.0338370477218323 0.0069804398363924 C 0.0347215060237138 0.128165949813889 -0.0429770792994173 O2 -0.0676931851776454 -0.150234465165137 -0.0327074194275876 O2 0.00535997629904567 -0.00420737557229656 0.0229522531281325 544 N3 0.00191771316803102 0.0200906153013055 0.0300531244581351 H 8.37118508116625e-05 0.00077663040720675 0.00195673556589128 H 0.000220881618871316 0.00132662501507216 0.00268822976831807 H 0.000192827306502851 0.00187411683730499 0.0023924977692897 CT 0.000152676296678982 0.0222154591945244 0.0152731223690534 HP -9.3385615209283e-05 0.00178549298427344 0.000662292262188929 CT 0.00126746188205366 0.0351828169181493 0.0164326568442902 HC 1.86854776050606e-05 0.00315341373212926 0.000727069544025252 HC 0.000219158377966063 0.00303254874685849 0.00201261499144161 CT 0.00245033309263247 0.0439267825047196 0.0176425552646956 HC 0.000312422482124198 0.00351890073614695 0.00218836197644277 HC 8.50716381162389e-05 0.0035807952859275 0.000856956475871429 CT 0.00421860053488209 0.0572467949565387 0.0174144894870748 HC 0.000258301886524831 0.00495677748804135 0.000740135413540561 HC 0.000473503329475524 0.0049100301295635 0.00208768142074392 CT 0.00579712077164088 0.0662771132074729 0.0186996424618984 HP 0.000589185768869005 0.00539324753050995 0.00230295908451318 HP 0.00035862325584148 0.00542814323357599 0.000947775759717613 N3 0.0090051016604024 0.0925939356061853 0.0212053416310682 H 0.000736011044807744 0.00714630705319462 0.0015995985571619 H 0.000770884686399277 0.00680511339792766 0.00210246086694652 H 0.000556766668497014 0.00683427910127441 0.000841858085667915 C -0.000570559393601786 0.0147638399292913 0.0129084331439 O -0.00232256552711051 0.0149401266741008 0.0241399047914813 N 0.000884912634381233 0.0150757681094668 0.00683603884628898 H 6.69957401915908e-05 0.00124443780963386 5.49532854701892e-05 CT 0.00162822904869816 0.00899841249750863 0.00545728249062515 H1 0.000159237548719932 0.000418672097431514 0.000606182841046467 CT 0.00321137818035696 0.00857213884500789 -0.000193467118828608 HC 0.00030449954710571 0.00052388964190282 -3.78781486839141e-05 HC 0.000241009837368588 0.00103369227917548 -0.000141952284205258 CT 0.00417639518624297 0.00618775366271529 -0.00357000606700731 HC 0.000293081132656021 0.000582279835932809 -0.000403115251994488 CT 0.00313434372105671 0.00623442743292725 -0.00706986147961171 HC 0.000259901289713075 0.000355709286574461 -0.000762182096022321 HC 0.000166653845580164 0.000744972050183283 -0.000673417148751973 HC 0.000287444828573227 0.00046597134655669 -0.000566469207393913 CT 0.00682865708151218 0.00254050072466439 -0.00229728751585583 HC 0.000556699301018042 6.22567826850746e-06 -0.000388352934157025 HC 0.000624492815059958 0.000253325800924527 -8.29505962273049e-05 HC 0.000709462056006272 0.000166088386007853 -2.64900956232272e-05 C 0.000257494783091516 0.0111516401964842 0.00871889861608726 O -0.00141957721268912 0.0212810690113713 0.01270859072641 N 0.000691506299676054 0.00891109179224191 0.0123328334765432 CT 0.00221116134678902 0.00271103940297183 0.0108101121393302 H1 0.000276880498137943 0.000121828616964624 0.000607838983499326 H1 0.000188349964467529 0.000137714186848755 0.00104391965105854 CT 0.00225073141087578 0.000757299201825638 0.0137774925166812 HC 0.000292695887935854 -0.000151005265955818 0.00100819135491188 HC 0.000168821454531077 -5.42163118132967e-05 0.00143169979864336 CT 0.000722266017160745 0.004782008330506 0.0146361665650162 HC 3.32826140358644e-05 0.000430627567795765 0.00110137996650937 HC 7.36636090729573e-05 0.000449132887069101 0.00149841547388429 CT -0.000568126190832162 0.00779345512678945 0.0127966430765239 H1 -0.000186816944049205 0.000740197470726886 0.00118340253136691 C -0.00053014554430179 0.00885840408638557 0.0113472217476429 O 0.000999556763275647 0.012479532265492 0.0119087852673439 N -0.00218432150741387 0.0107477803975391 0.0149818148050055 CT -0.00368653441711146 0.00865409088431121 0.0161179339986483 H1 -0.000247028248475739 0.000538870348827907 0.00144685316106771 H1 -0.000417806531695261 0.000837922787623017 0.00140549888906798 CT -0.00468894508298471 0.00947726663082702 0.0168537140873997 HC -0.00035331063869634 0.000565103988132632 0.00153431237433302 HC -0.00059078967673056 0.000962906247717325 0.00154525210470826 CT -0.00288561895076394 0.0112120881418492 0.0132066113872071 HC -0.000170246911165168 0.000825265467164185 0.001029125937679 HC -0.00029358313145315 0.00119462554295199 0.00110532102978064 CT -0.00135580242490044 0.0105853876361706 0.0110240126945634 H1 -0.000120137832771242 0.0010760293895255 0.000811945402923742 C 0.000466295691636206 0.00817846612021334 0.00865703797370546 O 0.000426853351697133 0.00683410704107027 0.0117250850988063 N 0.00217529381693179 0.0113205692991045 0.00711254097167567 H 0.000181628282189813 0.00102818859650659 0.000516027130813704 CT 0.00225781592973716 0.0081606280114342 0.00259975713089553 H0 6.54469182355602e-05 0.000516569503453745 7.70868160298179e-05 H0 0.000404409351451887 0.000793293433346982 7.32436137320707e-05 C 0.00100570396639413 0.00744382307039794 0.00331892005512217 O 0.000745725717717442 0.00983101967236999 0.00337525599752336 N 0.000582349261245569 0.00787027094531974 0.00559963373523808 H 6.9783668355697e-05 0.000572692337461823 0.000476380821464249 CT -0.000714221736155323 0.00574026485689725 0.00517677690286959 H1 -0.000131474252701845 0.00044216768016674 0.000327753317995243 CT -0.00172207345354391 0.00498105659071854 0.00683483000340751 HC -0.000197562314307891 0.000395873029927518 0.00062312221870189 HC -0.000101885403766345 0.000478350796052014 0.000677984159048057 C* -0.00326428705744887 0.0037247067351229 0.0060621688336441 CW -0.00398708059907471 0.0034963036204941 0.00668522267113619 H4 -0.000272068135269355 0.00036083268567188 0.000663345315755461 NA -0.00720263620224107 0.00216033274429164 0.00601586430385337 H -0.000593022491843686 0.000117009068204215 0.000441902060381377 CN -0.00699788688085923 0.000925426552391744 0.00337380678601105 CA -0.00932824011308912 -0.000808982828957312 0.00125694323542434 HA -0.000917322270153481 -0.000146096615133446 6.30038716682477e-05 CA -0.00960692260200581 -0.00136640326325172 -0.00025943660559854 HA -0.000948514310456113 -0.000226689167965796 -0.000155942882638786 CA -0.00764916429042815 -0.000215223692180392 0.000255842179495847 HA -0.000650873452943089 -5.19164926532388e-05 -7.98645355652418e-05 CA -0.00542158079502165 0.00149108573446664 0.00231572009085019 HA -0.00032051823018411 0.000199573292259012 0.000233354957305982 CB -0.00508610058400894 0.00210775621105535 0.00392127517252346 C -0.000427317575672154 0.00594002717711567 0.00542262589165883 O -0.000186573950870997 0.00808586980636494 0.00817847002139892 N -0.000723621946925551 0.0068570201711193 0.00554359030926628 H -5.91785636895751e-05 0.000474741569075594 0.00037400098052339 CT -0.00105376399554439 0.00603678639948455 0.00361020138293925 H1 -3.69933933941586e-05 0.000544444498386223 0.000383574398988118 CT -0.00100247298363025 0.00774069523574766 0.00175313938158912 HC -9.73652717092742e-05 0.000567358039504872 0.000105786610204327 HC -5.57644369535872e-05 0.000798063697778126 0.000236557129042767 CT -0.00111355274995899 0.0086115699181363 -0.000942750588552816 HC -4.03285541733602e-05 0.000918838494274845 -0.000146428871331621 HC -8.73937788963507e-05 0.000712776479792884 -1.60846286431986e-05 C -0.0021513978470012 0.00651132737724575 -0.00375114196623041 O2 -0.00209047558403649 0.00792890360803127 -0.00882877789711085 O2 -0.0047307128049092 0.00718897292810685 -0.0042346658550801 C -0.00229724422398804 0.00377328705975456 0.00287049486576686 O -0.0034281960640648 0.00347111390761488 0.00378267860066011 N -0.00347574266850288 0.00340916763109839 0.00259905262151437 H -0.000252175450301706 0.000323028645523739 0.000172948162969619 CT -0.00364820009683106 0.000715247213437842 0.00161324432992483 H1 -0.00023540434455114 7.05793857711228e-06 0.000183279456242005 CT -0.00337668539526083 -0.000668197678619189 0.00149932133747736 HC -0.000387224986760563 3.4486074467259e-05 3.68911772002344e-05 HC -0.000175323909420325 -2.13190897601197e-05 0.000267135514990114 CT -0.00303927345396037 -0.00384340767507788 0.000507289584094777 HC -0.000182804982223434 -0.000400486589154093 8.06826179120741e-05 HC -0.000175705484789738 -0.000386091477178343 9.21274331170871e-05 CT -0.00520136586572679 -0.00477035865848769 -0.00189297975342462 HC -0.000508564016558186 -0.000310147933078805 -0.000152817671442638 HC -0.00056209555035619 -0.000358479929076818 -0.000228595213095975 CT -0.00424863606247308 -0.00797878693202978 -0.00326905810801264 HP -0.000344458708055576 -0.000871372060078845 -0.000368878246888058 HP -0.000117487426675523 -0.000647541075990456 -0.000223825972790261 N3 -0.00833276409181105 -0.00950311376810791 -0.00447528497392669 H -0.000557981064624179 -0.000844468208053685 -0.000378237691875586 H -0.000800938693797313 -0.000698060727906927 -0.000367357499041134 H -0.000609360139015476 -0.000502407762427788 -0.000255406676009227 C -0.00568745471165083 0.000689419488432042 4.39411675527527e-05 O -0.00898059375840605 0.00108781499926336 -0.00110130279608952 N -0.00730856941983726 9.75945267481788e-05 -0.000372674565766001 H -0.000493451757453257 -1.58754036359626e-05 2.40199813584612e-05 CT -0.00701719478815765 -0.000407874188735702 -0.00142706211827478 H1 -0.000531284558440006 1.67207640495273e-05 -0.000165716550666375 CT -0.00764700967738963 -0.00110390433262319 -0.00285550718834977 HC -0.000674083562862333 -0.00012533287338709 -0.000320738507702873 HC -0.000718953918956252 -0.000147001994041062 -0.000193318342946649 CT -0.00654470708643063 -0.000402665592206822 -0.00406975265750625 HC -0.000615652557669084 -0.000155661712590909 -0.000427890649619833 HC -0.000524594858262246 4.06661184792789e-05 -0.000198457865072294 CT -0.00474672562381851 0.00127153402504726 -0.00628907340820315 H1 -0.000334384642949794 0.000180177039482201 -0.000428231365664637 H1 -0.000452466197878907 3.21900291633653e-05 -0.000701576316182011 N2 -0.0035191649445062 0.0032694155111291 -0.00842129297430338 H -0.000169931183558976 0.000344896626805107 -0.000459013992629077 CA -0.00237464327247921 0.0015431960310183 -0.0105376463967496 N2 -0.00446385718177991 1.68658398363156e-05 -0.0147909223214944 H -0.00046042130460986 1.99311087711485e-05 -0.000970422669743246 H -0.000301399376925942 -5.05189900869426e-05 -0.00125201782484961 N2 -0.000518494943758551 0.00191475112220418 -0.013879244318068 H 2.1829264577306e-05 0.000252143171894146 -0.00085007387854438 H -9.26124359167808e-06 3.87744251087846e-05 -0.00119176062693933 C -0.00760732230667063 -0.00134265565567089 -0.000998584679420979 O -0.00888565120839368 -0.00444344250902931 -0.00231681169267926 N -0.0102851288902187 -0.000206236299302267 -0.000206583738713604 H -0.000815163387401536 0.000150850636896541 7.51424224497995e-05 CT -0.00811511774829959 -0.00257288197107086 -0.00172577168392848 H1 -0.000560590813972915 -0.000305150237715361 -0.000111246205882801 CT -0.00983352320651661 -0.00292872482454686 -0.00420237499086231 HC -0.000946585337055668 -0.00018656743956164 -0.000481681966365465 HC -0.000842184266190188 -0.000126799846535458 -0.000324201697031159 CT -0.00941809759916509 -0.00635894183882644 -0.00511081252499862 H1 -0.000743232479409701 -0.000684036642379728 -0.000426740128194304 H1 -0.000908490976784808 -0.000551821111433132 -0.000608106477312046 S -0.0203916344620938 -0.0196167825692874 -0.00762601562034101 CT -0.00860965287429043 -0.0108204066860812 -0.00303466782325707 H1 -0.000658415725929855 -0.000980365919589433 -0.000109048105456341 H1 -0.000792459408123 -0.000911962419550357 -0.000375121222240199 H1 -0.000765426797323554 -0.00100336012361704 -0.000284450935890003 C -0.00693032106053318 -0.00332436140897521 -0.00129749677630728 O -0.0105029514431388 -0.00280694159318326 -0.000646593186153245 N -0.00467066747492746 -0.00723494365001406 -0.00204577969513718 H -0.000304609956287962 -0.000539626935417477 -0.000212932349193741 CT -0.00126112154167169 -0.00851248734984855 -0.00077336357127749 H1 -5.21995626500208e-06 -0.000963029801435909 3.02143240386628e-05 CT -0.00404599465783074 -0.0096394434596511 -0.000565602385844331 H1 -0.000527785912880539 -0.00102892409045592 1.89215419585562e-06 H1 -0.000164621303340494 -0.00088666661093938 7.8780954540154e-06 OH -0.00873348670724926 -0.00827046818780433 -0.00289280684687685 HO -0.00030856337334854 -0.000487586085658731 -0.000272221701076018 C 0.00325365714278545 -0.00609551143910074 -0.0016194418136356 O 0.00509642546373706 -0.00301113667580011 -0.00463022806419552 N 0.00796584857195579 -0.0102875521951723 -0.000589647587269599 H 0.000525817077954423 -0.00102058571361672 8.34535548562415e-05 CT 0.0119835730193377 -0.00740900174453288 -0.00141964246288584 H1 0.00107814077014052 -0.000466648533060775 -0.000209359065546372 CT 0.0157170425536997 -0.0116416444488078 0.00111105216366638 HC 0.00120026007977877 -0.00111079681400328 0.000116542946821568 HC 0.00129448884553438 -0.00125990616362467 0.000194693902761239 CT 0.0222285249709378 -0.00933109356052488 0.00192964022459044 HC 0.00196431649333388 -0.000615333657908071 0.000112963334152515 HC 0.00193615686988127 -0.000512107049967772 5.26396635730581e-05 CT 0.0268619748759852 -0.0141575546418292 0.00578696451730602 H1 0.00214287087436825 -0.00137138215262141 0.000536763836815215 H1 0.00220897316997672 -0.00149855851261938 0.00061990558296329 N2 0.0397967142059382 -0.0127826791542567 0.00772892563111145 H 0.00296701369462843 -0.000773464880245477 -4.6956153572766e-05 CA 0.0396390733544461 -0.00963104580606139 0.0170015472290934 N2 0.0539071864387429 -0.00703383795150162 0.0192755010351339 H 0.00393061006974404 -0.000366530648041543 0.000750392625300083 H 0.0042622656607289 -0.000390682986624533 0.00198698407713935 N2 0.0460290875489709 -0.0133793588499951 0.0327099263868856 H 0.00291093354817074 -0.00119780929427669 0.00242645166145825 H 0.00368650418893697 -0.000859724287197094 0.00295980214996905 C 0.0130261373423353 -0.00431081792764253 -0.00330401711540315 O 0.024283553798056 -0.00233120191606653 -0.0078296336386591 N 0.00948348196222638 -0.00530552881728018 -0.0023942010094293 H 0.000362394084471737 -0.000511842962147719 -4.89253501997362e-05 CT 0.00786125435522379 -0.00181501945350494 -0.00341796683446198 H1 0.000831325862838463 -6.70710665949266e-05 -0.000251035484636253 CT 0.00604366572627909 -0.00264897607682747 -0.0037722377036581 HC 0.000627337177598444 -0.000350545007104006 -0.000187665875967652 HC 0.000510561236183712 -3.3568067155073e-05 -0.000423721246987935 C 0.00211431994854421 -0.00453927827984378 -0.00436573814445832 O2 0.000351307427891869 -0.00688939511003152 -0.00635991502814612 O2 0.00122669319585068 -0.0073442736836259 -0.00576549398113931 C 0.00662741644352364 0.000128550061669057 -0.00491064047584721 O 0.00749057586726099 0.00373517689123957 -0.00867866733580498 N 0.00771781390397934 -0.00161364950064462 -0.00516864226673534 H 0.000597511019743399 -0.000283845161210384 -0.000271289469196984 CT 0.00561605702683153 7.3003791160111e-05 -0.00568580631233477 H0 0.000528673482635404 0.000193482499127306 -0.000528469324571849 H0 0.000534142571681053 -4.00553972461984e-05 -0.00042330608318137 C 0.00229864731228994 -0.000400215152417139 -0.00696268332352352 O 0.00101249215816484 0.000874004382683286 -0.0111257446636448 N 0.00117783717747799 -0.00242391665399971 -0.00741777509411165 H 0.000179748559690149 -0.000260963344455522 -0.000455491463679521 CT -0.00178329004625432 -0.00241762096619259 -0.00652937202015949 H1 -0.000207288982285256 -7.04079131158809e-05 -0.000645261872756925 CT -0.00243334334321981 -0.00356251523819656 -0.00597367240278094 HC -0.000320810192321594 -0.000321834827894093 -0.00049698210546528 HC -0.000147171616510394 -0.000398023256392021 -0.000455220011094271 CT -0.00205579136756338 -0.0027112068955387 -0.00646868144614422 HC -7.9833372606741e-05 -0.000206355368634355 -0.000531787807466575 HC -0.000212428493421175 -0.000159450316485674 -0.000595858595030792 CT -0.00262582472389221 -0.00319323707243018 -0.00638125296136828 H1 -0.000201850719645172 -0.000176235330742832 -0.000592870549762557 H1 -0.000339958816250549 -0.000321101359624137 -0.000561965320287716 N2 -0.00199640745279363 -0.0048907051058385 -0.00610171590190512 H -0.000103531179539272 -0.000360913871880264 -0.000501113777248771 CA -0.00144652584254411 -0.00496125930394464 -0.00331502992014701 N2 -0.00227295418054589 -0.00564049117438578 -0.00239748717390978 H -0.000202779360846585 -0.000352182442654012 -0.000188511358114875 H -0.000158446915176946 -0.00044837177774471 -3.5449232925744e-05 N2 -0.000798938445250633 -0.00685468146672834 -0.00290414841703222 H -2.33881634931565e-05 -0.000495153372835828 -0.000277929169081631 H -5.88481224269656e-05 -0.000541772079997019 -0.000110886709803192 C -0.00340724753659991 -0.00356712450280794 -0.00578346263283534 O -0.00709295949168246 -0.00438625963065956 -0.00527696078421917 N -0.00328444666511034 -0.00528785833301426 -0.00823972186015239 H -9.00999138106376e-05 -0.000412533521682924 -0.000705287860752211 CT -0.00437100329903796 -0.00439671048703137 -0.00598586283573303 H1 -0.000499403462211821 -0.000376837636771846 -0.000457461534616868 CT -0.00500009012972522 -0.0051318565366365 -0.00741242055073649 HC -0.000368586908141772 -0.000386197209103054 -0.000699682768093048 CT -0.00628370752809546 -0.00616038750599836 -0.00693125737236057 HC -0.000596557809384432 -0.000524628835353212 -0.00065550899050157 HC -0.000524609332285221 -0.000533545166940742 -0.000548814624850717 HC -0.000538531933328115 -0.000559426204664057 -0.000510772387129917 CT -0.00546576946675888 -0.00562114797048908 -0.00804034620527518 HC -0.000549424249899152 -0.000553484812196543 -0.000864420288720391 HC -0.00049727797797082 -0.000593594389850462 -0.000496707042718671 HC -0.000356135445805253 -0.000304517619211886 -0.000692506823778688 C -0.00311469268433158 -0.00315112975490913 -0.00386608067370008 O -0.000718152538637876 -0.00196117733296395 -0.00625082847032107 N -0.00588913306794202 -0.00491848719869722 -0.00113577368782041 H -0.000593562764137765 -0.000466435194402396 -2.42604976918903e-05 CT -0.00507557784803617 -0.00434506336900002 0.00112536342117362 H1 -0.000422180148551411 -0.000427989014709591 0.000215053715496164 CT -0.00438360397185928 -0.00585066116584613 0.000680653705287363 HC -0.000313619709018476 -0.000677202688779298 -0.000122903745046911 HC -0.000276940223371042 -0.000576882677867819 0.00027624723045839 CA -0.00586944788975877 -0.00331810278179175 -0.000287549933953102 CA -0.00865511728922716 -0.00352297892612933 -0.00120010652480044 HA -0.00084985348905742 -0.000473507488535114 -6.44700195486639e-05 CA -0.00974058899893198 -0.000971044937008585 -0.00256227063790913 HA -0.000997555298475294 -8.57230822935788e-05 -0.00028033670650268 C -0.00818408704870893 0.00176968543076026 -0.00265466884141047 OH -0.0121706559203304 0.00574779229295793 -0.00492032831127195 HO -0.000664483104730003 0.000488610668385055 -0.000305046714446 CA -0.00555915335521078 0.00187809655012708 -0.00137013755005647 HA -0.000364758615703991 0.000326766357054008 -9.76810199461015e-05 CA -0.00443251699871335 -0.00061829003339618 -0.000239873900536344 HA -0.00020321979377407 -3.13694099884446e-05 5.56147045627395e-05 C -0.00585130128246017 -0.00220368856030817 0.00181400109425884 O -0.0111314110925592 -0.00284982319889262 0.00125793256311578 N -0.00389280078720904 -0.000399449106933422 0.00394881269634681 H -0.000167539395754156 -7.54047372908588e-05 0.000350145090499867 CT -0.00323378588435432 0.00220042405867109 0.00425688654926154 H1 -0.000262348347351395 0.000309004235856967 0.000270137977506527 CT -0.00264907899219424 0.00249864941952107 0.00696312767865906 HC -0.000400168657939197 0.00046180296805566 0.000939953575321276 HC 0.000159294900901831 -5.88702855772711e-06 0.000729942369251227 CA -0.00495935866641122 0.00199115175170799 0.0018701712295093 CA -0.00226765828038272 -0.00270616354766289 -0.00348160387461833 HA 0.000134739780011134 -0.000481846685048912 -0.000343970833205412 CA -0.00475926165964123 -0.00360279673187834 -0.00826369150546894 HA -0.000241885783908722 -0.000589579306658836 -0.00104739617196932 C -0.00996938215054595 0.000207623929957074 -0.00771452005904865 OH -0.0168586771115346 -0.000157272804835642 -0.0160156394780745 HO -0.00138699171512382 0.000264919823190844 -0.000935900049198812 CA -0.0126313527087742 0.00461487594723976 -0.00242563656943056 HA -0.00139683978091362 0.000616654521596479 -0.000152002136814023 CA -0.010126211410266 0.00547291163125824 0.00231312779781027 HA -0.00104205823047596 0.000709470541183168 0.000521240006408153 C -0.00324481964599429 0.00230991428661101 0.00330458444990183 O -0.00532193360257394 0.002685482099172 0.00373594235302119 N -0.00271651404571362 0.00311150507221484 0.00326462892056948 H -0.0001443523799421 0.000258443358617463 0.000268787368829268 CT -0.00195578300485884 0.00155398896638098 0.00182193404698475 H1 -0.000234167391709714 9.71748294409586e-05 0.000112246685439184 CT -0.000208292690919897 0.00126219447482818 0.0018903526733943 HC 3.6634853326814e-05 0.000182484015255375 0.000191640692641348 HC 1.27428031122552e-05 0.000118822015868934 0.000165158940093337 CA 0.000524260069129325 -0.000622448734197934 0.00120302294608182 CA 0.000450304170488318 -0.00268776009062993 0.00050229111577876 HA -1.5702792932217e-05 -0.000229303673384686 3.87527428834524e-05 CA 0.00126982185257963 -0.00493983855343253 -0.000206114286960913 HA 0.000102557411999385 -0.000558321584994186 -6.66508240811315e-05 CA 0.00218762191619633 -0.00497570341145671 -0.000182797216293261 HA 0.000240820590935497 -0.000555855935399988 -6.30949999109277e-05 CA 0.0022553610715796 -0.00282583359308958 0.000543425598445502 HA 0.000251406461459071 -0.000238001689715239 5.04357358099675e-05 CA 0.00143762750111216 -0.000806154683793659 0.00123089496336704 HA 0.000130747023056147 4.96671093786477e-05 0.000148680226609141 C -0.00178605400917481 0.000997587801098256 0.00130126626710996 O -0.00157184339642266 0.00201775531215522 0.00251004971425032 N -0.00274504470747245 2.812743805883e-05 0.000198249997816805 H -0.000238414279559501 -1.78632349189459e-05 -2.35821100483322e-05 CT -0.00205715608203374 -0.000686263810368963 -0.000517930703061689 H1 -0.000139893960393743 9.30325794749535e-05 0.000122265575921259 CT -0.0057283208920049 -0.00221632347212505 -0.00182890765207058 HC -0.000532501118914427 -0.000327339147484557 -0.000397476880287335 HC -0.000719322843501851 -0.000148192666430992 2.65760758775808e-06 C -0.00428409768578658 -0.00193426027266921 -0.00177002151728001 O -0.00146273494362522 -0.00391506377048168 -0.00591173284274659 N -0.00736561832470672 -0.000402423883491332 0.00213849333804696 H -0.000737785569504377 1.52964045962882e-05 0.000342540333847104 H -0.00042555437997225 2.91924875630412e-05 0.000217053531063017 C 0.00184276150754286 -0.00252894396258171 -0.00265831379670995 O 0.0029951616261953 -0.00741824326902084 -0.00690798014231182 N 0.00584032742876191 -0.00107253487575966 -0.00188146478405884 H 0.00038545234331191 0.000161397634209719 4.34670914836378e-05 CT 0.00923403361253284 -0.00238858821427704 -0.00350136572093187 H1 0.000933294998639522 -0.000342853139541192 -0.000424951672466853 CT 0.0126978226653901 0.00168128719061405 -0.00210208661009919 HC 0.00114868987202591 0.000414815635239693 -7.83705572881692e-05 HC 0.00139436957327687 -5.14715371702095e-06 -0.000250030356478216 CC 0.00986380760050549 0.00364157342492165 -0.00126951236924781 NA 0.0099379255048244 0.000223936430927261 -0.00297974633375405 H 0.000774429120935838 -0.000316614747800328 -0.00034073826969237 CR 0.00588011957312605 0.00401703674104931 -0.000900796751232358 H5 0.000367745149204954 0.000245567159895566 -0.000100039280078113 NB 0.00637802993328315 0.0112965362429981 0.00152624998860458 CV 0.00805185948458859 0.00953308923078076 0.00110598463145829 H4 0.000709447301851658 0.00111302935142599 0.000209787931339621 C 0.00802545258973974 -0.00556242044606993 -0.00510058790270363 O 0.012462685600105 -0.01052730296473 -0.00676188785509259 N 0.00637556402324208 -0.00659891582317155 -0.00759348698334867 H 0.000372959735807055 -0.000309660004221041 -0.000557671666302142 CT 0.00410727740175391 -0.00857903091649566 -0.00788433922874052 H1 0.000535226779069708 -0.000809399520060848 -0.000731924292860033 CT 0.00121728981405437 -0.00759194887634534 -0.00699007321774849 HC -0.000152405909129131 -0.000553545013763976 -0.000510100688273205 CT 2.6430482228381e-05 -0.0109994936280062 -0.00928806053093645 HC -0.000198144854394951 -0.000865910711915893 -0.000712535698206314 HC -0.000132952047815586 -0.00111781928370798 -0.000900879849365862 HC 0.00026043827411382 -0.000999576698859051 -0.000867786764754058 CT 0.00343294526093038 -0.00454709207202529 -0.00495729342802663 HC 0.000374255313933705 -0.000172384696426119 -0.000272340738655506 HC 0.000547419919384258 -0.00047911531561854 -0.000486855896014261 CT 0.000261628600073893 -0.00311155627492353 -0.00394500419379458 HC 0.000149706035954176 -6.6040399383772e-05 -0.000210541259150879 HC -0.000226659152081329 -0.000181812915696412 -0.000275772192020715 HC -4.33976791532462e-05 -0.000442252548439795 -0.000445146471978533 C 0.00266340489645089 -0.0113785844401728 -0.00912102559470906 O 0.00571576630402985 -0.019633026514975 -0.0138368474030585 N -0.000569337690914704 -0.0113164537569453 -0.010180091220766 H -0.000134700422447643 -0.000605965631493734 -0.000634346793984717 CT -0.00301330371687216 -0.0102654642186998 -0.0103859450299639 H1 -0.000240925653755038 -0.00113698849078405 -0.00104093086973039 CT -0.00779685809294221 -0.0078297864078209 -0.0115913527244724 H1 -0.000776398948957078 -0.000707209719440311 -0.00105835157596568 CT -0.0105035839123622 -0.00936016788161417 -0.013685411660222 HC -0.00117103354136452 -0.000654076434572068 -0.00123310569277478 HC -0.000858247139369793 -0.00108819567384253 -0.00127927164211449 HC -0.000783894797678034 -0.000709469637612374 -0.00106361260200811 OH -0.010554205637765 -0.0044245255314877 -0.0127845721605809 HO -0.000904213344749658 -0.000153632241057408 -0.000888499106837387 C -0.00136162696191595 -0.00882678741138014 -0.00845678606845419 O -0.00273052721042454 -0.0112685622177853 -0.0118245756069822 N 0.000778322163904827 -0.00918908048696908 -0.00726363201812127 H 0.00010103771618523 -0.000685299367797645 -0.000495200552605836 CT 0.00170185321714869 -0.00685376222591931 -0.00456838386149929 H1 0.000252039646383465 -0.000530387735808826 -0.000266450781537635 CT 0.00292334637360843 -0.00873065906356324 -0.00468850443695577 HC 0.000261617560341771 -0.000621058910028885 -0.000260763178972716 HC 0.00016095505020244 -0.000794296107030474 -0.000566111717066332 C 0.00505658541716642 -0.0116100682819682 -0.00365303993271925 O 0.00600395962567397 -0.0167803064027487 -0.000816248421244647 N 0.0086125764641395 -0.0155357485042409 -0.00717548722423993 H 0.000627971427787702 -0.00107147299116404 -0.00072196249698645 H 0.000734997099806461 -0.00128657839525515 -0.000469812889495726 C -0.000156784623050095 -0.00459829781536853 -0.00403537562874509 O 0.00183830362366325 -0.00493862535263114 -0.00433131821523701 N -0.00422704135724375 -0.00422841562773652 -0.00504803098404406 H -0.000447837901158964 -0.000377791719657732 -0.00040456412705122 CT -0.00521902617857306 -0.00139740631511292 -0.00396531727082782 H1 -0.000461122283338013 -0.000106037771357708 -0.000344959493604035 CT -0.00718542599848015 -0.00115361072117928 -0.00557835917500105 HC -0.000687844436338465 3.30568613648437e-05 -0.000465568331716326 HC -0.000641633038640947 -0.000204435180662947 -0.000568952273307837 HC -0.000598689208627463 -0.000105467280152094 -0.000469707891171529 C -0.00450477555647664 0.000355874176429267 -0.00190659289306257 O -0.00389881435646866 0.000775994018106536 -0.00132724590534366 N -0.0067985799570842 0.00149311110769996 -0.00146981842051106 H -0.000574975304337659 0.000119263321402811 -0.000160239077002834 CT -0.00605730953090639 0.00134933502130909 0.000357021631143739 H1 -0.000449324213480981 3.01491912197245e-05 5.62245906192771e-05 CT -0.00642104559664296 0.00148899446974282 0.00145696771292316 H1 -0.000562792094909204 0.000134498102312745 0.000190986280224378 H1 -0.000576184245781218 0.000181558517259168 9.84640085955037e-05 OH -0.00772729411361992 0.000732755129459984 0.00235823140545613 HO -0.000484288283469216 -6.53958267350182e-06 8.93703850257969e-05 C -0.00649360130486625 0.00233710053082789 9.5878407354147e-05 O -0.00893449673845247 0.00610067161920549 -0.00155298470482466 N -0.00758775295012608 0.000607137320904116 0.00135933406674912 H -0.000545966936985466 -0.000105343752855412 0.000168529246919879 CT -0.00612956621244871 0.000656959620661368 0.000773638001911684 H1 -0.000598195903004215 0.000260748694070032 8.5077294314718e-05 CT -0.00299227725921385 0.000412495119387735 -0.00200580226627274 HC -0.000190857644117484 0.000212009157490211 -0.000257443535135386 HC -0.000216339783486129 6.51810906276923e-05 -0.000206241201240385 CT -0.0015073583332009 -0.00301653897373714 -0.0028054369361402 HC -0.000169770267059946 -0.000414543009432908 -0.000144861596635885 HC -0.000147344790776131 -0.000308845177624309 -0.000199038478192052 C 0.00111922721639311 -0.00296959511030807 -0.00583901600016516 O 0.00423261226160582 -0.00327010038122159 -0.0113226785324432 N 0.00133294466674905 -0.00390319267938013 -0.00642134512601818 H 6.37038411139529e-07 -0.000312141130725003 -0.000322003800040738 H 0.000208256288511337 -0.0002644316251736 -0.00061530591583186 C -0.00744740526457906 -0.00262393848133685 0.00213839457125715 O -0.0119541183258305 -0.00930873986039026 0.00430327025294694 N -0.00764759612535833 -0.000674142006615102 0.00198770405012091 H -0.000419482651170358 0.000215302794205975 9.15112069780217e-05 CT -0.00707497362418868 -0.00204848396924142 0.00128351721250159 H1 -0.000717273972826574 -0.000221711657576895 0.000161850797408957 CT -0.00624001561094549 -0.00126744196710963 0.00133030543166985 HC -0.000510047044440465 -6.2730330859886e-05 7.72270818478831e-05 HC -0.000532601466589381 -9.36698501783117e-05 9.68409215038995e-05 CA -0.00516183119545298 -0.0018365981201274 0.00173530781610122 CA -0.00362978107688226 -0.00259546102434692 0.00503533233821778 HA -0.000268036496862924 -0.000227436757520158 0.000637028351078955 CA -0.00263124431568265 -0.00329697528620689 0.00487777817633002 HA -0.000123925258209979 -0.000329891414764157 0.000613320288963376 CA -0.0032024676977164 -0.00325706463162069 0.00124050057759654 HA -0.000213215169937931 -0.000321172503992514 6.5159690677098e-05 CA -0.00474895911059614 -0.00252414316814545 -0.00213703377672883 HA -0.000444204128459436 -0.000216150364759957 -0.000444375376517625 CA -0.00571229008744031 -0.00176157232075072 -0.00179198745430871 HA -0.000579357273461362 -0.0001018460242442 -0.000382437127772405 C -0.0063969916751978 -0.00383373623028865 -0.000643557868051861 O -0.0114199409592658 -0.00627489234905643 -0.00199254510182048 N -0.0036487467137082 -0.0052164639832099 -0.00154472533772188 H -0.000138911445947446 -0.000320896903606344 -7.14974955869756e-05 CT -0.00152444084089928 -0.00622833550397745 -0.00277462665501154 H1 -0.000192547460364663 -0.000670987484085144 -0.000228377989367839 CT 0.000196171174923316 -0.005374266897152 -0.0037350979187502 HC 8.63753972693125e-05 -0.000520855854361064 -0.000407433613748502 HC 6.20756231568159e-05 -0.000323936541131972 -0.000290409125433669 CT 5.94518781065099e-05 -0.00529936596008636 -0.00359498138738412 HC -1.88903509843155e-05 -0.000536453347976243 -0.000323730466682533 HC 7.74695680640706e-05 -0.000398096375685793 -0.000350736807736745 C -0.000700619568539089 -0.00450403318795821 -0.00233708107135665 O2 -0.000929586866709281 -0.00487079065333009 -0.00292720483208575 O2 -0.00161569388059657 -0.00637020809747254 -0.00189492000859798 C -0.000693040393488708 -0.00628931133020121 -0.00321880205766212 O -0.000303798121713956 -0.0048946436814608 -0.00313444870306808 N -0.000666771392565859 -0.0106592741823234 -0.00505353394417479 H -7.46980068735067e-05 -0.00098246432463643 -0.000438445323117746 CT -0.00036979460622725 -0.00689696779459797 -0.00358197537054809 H1 -0.000251605993378973 -0.000389797160612045 -0.000330521788485649 CT -0.000506222747882783 -0.00908118015880432 -0.00437782456263291 HC -3.93887726395445e-05 -0.000646633654968207 -0.00033541374893178 HC 0.000121949384517398 -0.000896811015740837 -0.000353803541287382 CT -0.00313719105173397 -0.0107183789490765 -0.00572096212239888 HC -0.000299290418278293 -0.00105247400033146 -0.000506377888597762 HC -0.000411029653245923 -0.000760374818133409 -0.000536182027751227 CT -0.00280186952864293 -0.0124445151450551 -0.00561913979249545 H1 3.90977879921793e-06 -0.0012333499354883 -0.000315406410507072 H1 -0.000450794752668644 -0.00124832339954149 -0.000629842746123914 N2 -0.00345125291091536 -0.00950974577224514 -0.00648501986628218 H -0.00053278536137645 -0.000559807084952447 -0.000624665961055562 CA 0.00088341377504013 -0.00616497030887461 -0.0032200401396866 N2 0.00623307795838369 -0.00871617735374208 -0.000683408898479047 H 0.000448230674459706 -0.000805503782793671 -1.8801787542032e-05 H 0.000659499096751942 -0.000497813593955705 9.24705149388784e-05 N2 0.00093735808095127 -0.00322347101737736 -0.00353058431267792 H -0.000200499262733152 -0.000118526498782332 -0.000407853346027585 H 0.000286711626545492 -0.000138270887664766 -8.62037552440285e-05 C 0.00342007336546848 -0.00484096920251475 -0.00102961718632387 O 0.00750034965305982 -0.00991847439520547 0.00164060777652515 N 0.00493243607301012 -8.15958292398963e-05 -0.00106584387821817 CT 0.00145847122842824 0.00379897570822165 -0.00423486971563203 H1 7.67605712755574e-05 0.000281162039082554 -0.000380804008627977 H1 -0.000133964722353024 0.000262962889106541 -0.000537823646725843 CT 0.00368802642538494 0.00968184972180492 -0.00385452377344494 HC 0.000433575463137647 0.001137296654213 -0.000306996227617672 HC 0.000155447431006255 0.00090737407041749 -0.000631951867192918 CT 0.00670408480672116 0.00825392073997572 0.00172048097682946 HC 0.000593653807915903 0.0010058310540013 0.000389616753430714 HC 0.0006241650346693 0.000592687830919133 0.000232464144506343 CT 0.00799264320927326 0.00269991901081672 0.00216074126301783 H1 0.000789757730642391 0.00014574892792118 0.000250835327380935 C 0.0116101897931834 0.00112581666749378 0.00427026254485722 O 0.0198699690892017 0.00350212932539304 0.00540504277715099 N 0.0127475793833436 -0.00229691665028863 0.00794378016539595 H 0.000707415923972586 -0.000300097134747029 0.000538939746284779 CT 0.0136714051267596 -0.00451710350762941 0.00915286949554677 H1 0.00125939582979019 -0.000739850189901276 0.000826179974888266 CT 0.0171667030687719 -0.00127317905629258 0.0134980953687207 H1 0.00150856957362323 -0.000109564119405404 0.001227770866913 H1 0.00158400530613365 -0.000289431348596463 0.00136628888019396 OH 0.0232057823601713 0.0060952445127975 0.0170928208669021 HO 0.00139728029265382 0.000450196471843726 0.00082153857709358 C 0.0109665193965365 -0.00587647614155297 0.00636146916947223 O 0.00985773022995602 -0.0122738145901573 0.00327896891724025 N 0.0149360646341453 -0.00361153710895013 0.00991904628975959 H 0.00130272014614398 1.10949616805117e-05 0.000978875776482801 CT 0.0101387081610045 -0.00554284887340579 0.00567433660506967 H1 0.00108747655074262 -0.000662164497950052 0.000490895279392925 H1 0.000676602701799433 -0.000691791032397644 0.00025901495480289 C 0.00562322261809614 -0.001637411159995 0.00581234534218044 O2 0.0108956178850199 -0.0027677349718705 0.0051184010572822 O2 -0.000510832329047049 0.00236462745466214 0.0111009578924697