84
mesoA-TS1-FM1
 O                  2.03623400    0.63298800    2.05751300
 C                 -0.26885500   -0.92954500    2.70793600
 N                 -0.54345000   -0.16337300    1.68782300
 C                 -1.92848200    0.15353100    1.50809300
 C                 -2.64988900   -0.25362000    0.38946800
 C                 -2.54210500    0.93922900    2.52437200
 C                 -2.01267400   -1.07376600   -0.68468800
 C                 -4.01680400    0.18440500    0.24709400
 C                 -3.85713300    1.32119500    2.42482600
 H                 -1.93423200    1.24944800    3.37631400
 C                 -2.47098400   -2.39779200   -1.00563000
 C                 -0.98200700   -0.51484900   -1.43307000
 C                 -4.79785200   -0.10262200   -0.91163800
 C                 -4.62745000    0.96716300    1.28549400
 H                 -4.31721500    1.92293200    3.21293500
 C                 -3.44687700   -3.08179000   -0.22419000
 C                 -1.92011700   -3.07616200   -2.14532900
 C                 -0.45312200   -1.18240100   -2.56701300
 N                 -0.43593700    0.73198500   -1.00442500
 C                 -6.10137500    0.33537600   -1.02478000
 H                 -4.35247800   -0.67244100   -1.72691100
 C                 -5.97762500    1.39346600    1.14327900
 C                 -3.86104200   -4.35579500   -0.55441000
 H                 -3.86340400   -2.58660800    0.65415700
 C                 -2.37779100   -4.38540200   -2.46462100
 C                 -0.92587500   -2.42289100   -2.92376800
 H                  0.34738000   -0.70178800   -3.12855000
 C                 -0.78028200    1.81388100   -1.63749400
 H                 -6.67256300    0.10429100   -1.92757200
 C                 -6.70514700    1.08373200    0.01495800
 H                 -6.42520400    1.98316500    1.94797700
 C                 -3.32791600   -5.01506200   -1.68952100
 H                 -4.60536400   -4.86199300    0.06563100
 H                 -1.95391400   -4.88815700   -3.33841700
 H                 -0.52061100   -2.93494000   -3.80068800
 H                 -1.39337500    1.70854600   -2.54735700
 C                 -0.49884700    3.15772800   -1.21712900
 H                 -7.74019500    1.41998100   -0.08447500
 H                 -3.66768100   -6.02218200   -1.94379400
 C                 -0.86807600    4.23126900   -2.06628700
 C                  0.01212600    3.42946700    0.09826700
 H                 -1.26800100    3.99801800   -3.05807300
 C                 -0.73623000    5.54784400   -1.66360300
 O                  0.36108800    2.48500800    0.92224500
 C                  0.10461300    4.79075300    0.49661400
 H                 -1.01498600    6.36621800   -2.33033700
 C                 -0.24978200    5.81557200   -0.36559500
 H                  0.47936600    4.99479100    1.50167700
 H                 -0.15182700    6.85270400   -0.03156100
 Al                 0.93752400    0.77757100    0.55942000
 H                 -1.11112300   -1.43333400    3.20825200
 C                  1.01657400   -1.13326300    3.30752400
 C                  1.15361500   -2.10049400    4.33545600
 C                  2.10927600   -0.25601000    2.99768700
 C                  2.33196300   -2.23220800    5.04749800
 H                  0.29969500   -2.74664800    4.56174200
 C                  3.29342800   -0.38418000    3.77825200
 C                  3.40030900   -1.35331400    4.76242400
 H                  2.43016900   -2.98701500    5.83016500
 H                  4.11416200    0.30626500    3.57109400
 H                  4.32933800   -1.43350900    5.33456900
 O                  2.34831400    1.22847800   -0.57410700
 C                  3.25020200    2.28772200   -0.40937200
 H                  3.93831700    2.13054800    0.44434500
 H                  2.72462400    3.24320300   -0.22890600
 H                  3.86759800    2.42230800   -1.31738300
 O                  1.58378600   -1.03656600   -0.08142900
 C                  2.66007700   -0.86488900   -0.68798600
 C                  3.98973200   -0.92115000    0.03999100
 O                  2.68217100   -1.08039200   -1.99690300
 O                  5.05317200   -0.30565200   -0.70411300
 C                  3.90367300   -0.99963000   -2.75816300
 C                  5.05654600   -0.28856000   -2.04253100
 O                  5.95845600    0.21669600   -2.65380100
 C                  3.58159900   -0.35712900   -4.09639400
 H                  4.49206400   -0.30765400   -4.70748700
 H                  2.81945100   -0.94814100   -4.62412900
 H                  3.20297600    0.66394600   -3.94344400
 C                  4.34967300   -2.36104600    0.40791300
 H                  3.58208900   -2.77657800    1.07598100
 H                  4.42853100   -3.00726700   -0.48067200
 H                  5.31627700   -2.36820700    0.93190900
 H                  4.24571200   -2.03943300   -2.91769400
 H                  3.88214000   -0.31622500    0.94561800
84
mesoA-TS2-FM1
 O                 -2.18055600   -1.08991400   -1.44436800
 C                  0.45101800   -2.01821500   -1.98809100
 N                  0.49819800   -0.91247200   -1.29571100
 C                  1.69962300   -0.14991700   -1.47488300
 C                  2.60124000    0.06693700   -0.43952500
 C                  1.92731300    0.40892100   -2.76375900
 C                  2.33822500   -0.54268500    0.89395200
 C                  3.74220000    0.91428500   -0.66629400
 C                  3.03635900    1.18153500   -3.00935600
 H                  1.18876300    0.22743800   -3.54654700
 C                  3.21478500   -1.53257700    1.45934700
 C                  1.19369300   -0.16001100    1.58893000
 C                  4.66032500    1.25775900    0.36946800
 C                  3.96584800    1.46620200   -1.97320600
 H                  3.20238400    1.60478700   -4.00341800
 C                  4.34575800   -2.04586100    0.75992100
 C                  2.93753800   -2.05157700    2.76811700
 C                  0.92833600   -0.68438000    2.87922600
 N                  0.27635700    0.73454700    0.93840200
 C                  5.74161300    2.07865500    0.12273400
 H                  4.49919400    0.86760400    1.37494800
 C                  5.09648000    2.30081000   -2.19651100
 C                  5.16295600   -3.00098900    1.32896700
 H                  4.56100100   -1.67853500   -0.24411000
 C                  3.80665400   -3.02768200    3.33133400
 C                  1.78760800   -1.58642800    3.46009300
 H                  0.03109900   -0.36667600    3.39924400
 C                  0.48448700    2.01409600    1.05319900
 H                  6.42739500    2.32970500    0.93594400
 C                  5.97005500    2.60128400   -1.17387600
 H                  5.25439100    2.70823500   -3.19881500
 C                  4.89824700   -3.49361200    2.63068300
 H                  6.02107700   -3.38270400    0.76996600
 H                  3.58563400   -3.40902600    4.33204800
 H                  1.57787700   -1.97455600    4.46026700
 H                  1.22952400    2.35175000    1.79157000
 C                 -0.12423500    3.04277200    0.25453000
 H                  6.83294600    3.24633000   -1.35704100
 H                  5.55590300   -4.24665200    3.07198000
 C                  0.07669500    4.39844300    0.62053300
 C                 -0.78544700    2.72731400   -0.98409700
 H                  0.60093700    4.61378000    1.55674600
 C                 -0.37186600    5.43522800   -0.17673400
 O                 -0.97475100    1.50251400   -1.38317400
 C                 -1.20287700    3.81460900   -1.79834300
 H                 -0.22260100    6.47431700    0.12283300
 C                 -1.01143600    5.12657500   -1.39690900
 H                 -1.69050300    3.57491900   -2.74536800
 H                 -1.36035800    5.93858600   -2.04144100
 Al                -1.19140700    0.00146700   -0.33476600
 H                  1.38992700   -2.38138500   -2.43590900
 C                 -0.72271500   -2.76159800   -2.33232300
 C                 -0.59503300   -3.97195600   -3.06037000
 C                 -2.01223400   -2.16899300   -2.14293700
 C                 -1.69962600   -4.59791400   -3.60820600
 H                  0.40385000   -4.39811100   -3.19590500
 C                 -3.12106800   -2.79814500   -2.77572300
 C                 -2.96511500   -3.98526100   -3.47284300
 H                 -1.59455300   -5.53314000   -4.16150100
 H                 -4.09683900   -2.31583900   -2.68879100
 H                 -3.84023400   -4.45248000   -3.93376900
 O                 -3.78034900   -1.76969800    1.45145700
 C                 -3.59903400   -2.95292600    0.67305400
 H                 -4.02380300   -2.79935900   -0.32514800
 H                 -4.14974600   -3.75159000    1.18937500
 H                 -2.53601500   -3.20962200    0.59080200
 O                 -1.59428000   -1.21334900    1.36711900
 C                 -2.77075200   -0.94710300    1.71355600
 C                 -3.25298700   -0.00480900    2.83710400
 O                 -2.73288800    0.65476000    0.46778800
 O                 -4.52311600    0.57282600    2.50193300
 C                 -3.81895100    1.49193200    0.26699300
 C                 -4.82049300    1.35533100    1.42923800
 O                 -5.88749000    1.90997400    1.41339300
 C                 -4.54729400    1.26503900   -1.06316600
 H                 -5.40691600    1.94486000   -1.14225400
 H                 -3.85361400    1.44631700   -1.89590900
 H                 -4.90481300    0.22687900   -1.13248400
 C                 -2.30663700    1.06137800    3.35832100
 H                 -1.45268600    0.61639600    3.88456200
 H                 -1.93924300    1.70683200    2.55248900
 H                 -2.85737700    1.67277900    4.08831800
 H                 -3.50270100    2.55728800    0.30075000
 H                 -3.51159700   -0.67843100    3.67359600
84
meso-A-FM2-TS1
 O                  2.02884900    0.99168500    1.81676500
 C                 -0.11416800   -0.62102200    2.77755100
 N                 -0.49504300   -0.02278200    1.67492800
 C                 -1.90572800    0.17193100    1.53937000
 C                 -2.63135200   -0.35096500    0.47281700
 C                 -2.54928800    0.95792900    2.53800100
 C                 -1.97225900   -1.16835900   -0.59055500
 C                 -4.03716700   -0.04657500    0.36906400
 C                 -3.89553700    1.21944600    2.47486900
 H                 -1.94017500    1.37046600    3.34444800
 C                 -2.31054200   -2.54948300   -0.80193000
 C                 -1.06014200   -0.55334300   -1.44314500
 C                 -4.83576300   -0.47261100   -0.73366500
 C                 -4.67551100    0.73500300    1.39153300
 H                 -4.37582900    1.82454000    3.24823800
 C                 -3.15582700   -3.27456400    0.08732000
 C                 -1.76978800   -3.24305700   -1.93713000
 C                 -0.55972500   -1.23624600   -2.58219900
 N                 -0.59909100    0.75417000   -1.11078600
 C                 -6.17867800   -0.16476700   -0.80848500
 H                 -4.37370200   -1.04752900   -1.53602300
 C                 -6.06426400    1.02770600    1.28913900
 C                 -3.45039700   -4.60424800   -0.13396300
 H                 -3.56622100   -2.76555800    0.96067000
 C                 -2.10137800   -4.61177800   -2.14170300
 C                 -0.91427600   -2.54118700   -2.82970000
 H                  0.11495400   -0.70933200   -3.25794900
 C                 -1.02154000    1.77831600   -1.79326200
 H                 -6.76310900   -0.50205600   -1.66833500
 C                 -6.80607300    0.58621600    0.21524100
 H                 -6.53159600    1.61981300    2.08072500
 C                 -2.92398600   -5.28156900   -1.26157000
 H                 -4.09412300   -5.14098600    0.56757400
 H                 -1.68363900   -5.12645900   -3.01134400
 H                 -0.52274700   -3.06019300   -3.70840500
 H                 -1.65860000    1.59308500   -2.67403500
 C                 -0.77745200    3.15092100   -1.45922100
 H                 -7.87146900    0.81953300    0.14646200
 H                 -3.16787600   -6.33382800   -1.42742900
 C                 -1.22300500    4.16631900   -2.34354100
 C                 -0.20739100    3.50591300   -0.18725000
 H                 -1.66732600    3.86913700   -3.29883800
 C                 -1.10904400    5.50481600   -2.01738000
 O                  0.19840800    2.61712700    0.66751600
 C                 -0.13111200    4.88973200    0.13160900
 H                 -1.44749700    6.27901500   -2.70888800
 C                 -0.56002800    5.85499500   -0.76339500
 H                  0.29329400    5.15799700    1.10104300
 H                 -0.47296600    6.91125400   -0.49197100
 Al                 0.84340000    0.91734400    0.39766000
 H                 -0.89459000   -1.11342600    3.37891000
 C                  1.20436400   -0.66265000    3.32573000
 C                  1.46122100   -1.48075000    4.45840200
 C                  2.22327500    0.22680000    2.83509400
 C                  2.68418100   -1.45422800    5.09898400
 H                  0.66444700   -2.13843300    4.81996200
 C                  3.46068500    0.26087800    3.54371500
 C                  3.68132900   -0.56519300    4.63052000
 H                  2.87638300   -2.09370100    5.96273400
 H                  4.22391400    0.95450000    3.18599000
 H                  4.64696700   -0.52679900    5.14357000
 O                  1.66553800   -0.63238400   -0.35892800
 C                  1.92298300   -1.92526600    0.10793500
 H                  2.79571300   -1.95723600    0.78972700
 H                  1.05702800   -2.31871500    0.66971000
 H                  2.10981100   -2.61570700   -0.73389900
 O                  2.20255800    1.59787800   -0.85369100
 C                  2.94904400    0.62027700   -1.11977900
 C                  3.01966900    0.11408000   -2.55233200
 O                  4.05459100    0.43758200   -0.38351900
 O                  3.65498100   -1.17103500   -2.63849600
 H                  1.98864700   -0.05829800   -2.87133700
 C                  3.67952800    1.13346300   -3.48085500
 C                  5.14366200   -0.36734400   -0.87240600
 C                  4.71134100   -1.45815500   -1.85790600
 H                  3.69679900    0.73660800   -4.50657600
 H                  3.10119900    2.06823400   -3.46598500
 H                  4.71272000    1.36675700   -3.18202600
 C                  5.89705400   -0.92649600    0.32002200
 H                  5.81536000    0.30379800   -1.44152100
 O                  5.29452400   -2.50150800   -1.96840800
 H                  6.76539800   -1.49990100   -0.02999800
 H                  6.23506000   -0.10271700    0.96397600
 H                  5.25142500   -1.59311700    0.90907600
84
mesoA-TS2-FM2
 O                  2.54380200    0.44861500    1.33444600
 C                  0.39871400   -0.99145500    2.53558500
 N                 -0.07471900   -0.30168800    1.52238600
 C                 -1.46655700    0.02164900    1.63363700
 C                 -2.40432600   -0.31122200    0.65893100
 C                 -1.86597000    0.74510100    2.79552900
 C                 -1.99931800   -1.04862400   -0.57309100
 C                 -3.76852900    0.12802700    0.81736100
 C                 -3.17105300    1.12682000    2.98388700
 H                 -1.10079700    1.01474400    3.52574100
 C                 -2.51646400   -2.35322400   -0.88645000
 C                 -1.12712100   -0.42933700   -1.46221900
 C                 -4.76581800   -0.08914000   -0.17967500
 C                 -4.15654900    0.83958300    2.00307000
 H                 -3.45807500    1.68123900    3.88119600
 C                 -3.32749500   -3.09494800    0.02041100
 C                 -2.19834500   -2.94996800   -2.15289700
 C                 -0.80735300   -1.03158500   -2.70638600
 N                 -0.52148800    0.80435000   -1.06261000
 C                 -6.06323500    0.34633000   -0.00387400
 H                 -4.49539500   -0.60362800   -1.10162500
 C                 -5.50501700    1.26614900    2.15878700
 C                 -3.80685800   -4.34570300   -0.31101900
 H                 -3.56367300   -2.66428500    0.99446500
 C                 -2.71970500   -4.23596900   -2.46891400
 C                 -1.35315600   -2.24493000   -3.05299000
 H                 -0.10530300   -0.53170300   -3.37133000
 C                 -1.08894600    1.92143100   -1.41548100
 H                 -6.80367700    0.16851700   -0.78797900
 C                 -6.44412300    1.02366000    1.18013100
 H                 -5.78006700    1.80135200    3.07174800
 C                 -3.50845200   -4.92189700   -1.57041100
 H                 -4.42054800   -4.89817700    0.40501100
 H                 -2.47373500   -4.67556900   -3.43945700
 H                 -1.11307400   -2.69789600   -4.01860900
 H                 -1.93630800    1.87261300   -2.11886100
 C                 -0.74077600    3.22585700   -0.93210700
 H                 -7.47617400    1.35881900    1.30953600
 H                 -3.89860600   -5.91103100   -1.82266300
 C                 -1.35656500    4.36246800   -1.51714900
 C                  0.11682600    3.38378800    0.21191900
 H                 -2.02140100    4.21348700   -2.37394100
 C                 -1.13279700    5.63479600   -1.02586200
 O                  0.67864200    2.37620500    0.80557700
 C                  0.30463200    4.70236100    0.71124700
 H                 -1.60406800    6.50358600   -1.48966600
 C                 -0.29455700    5.79089200    0.10111800
 H                  0.94959800    4.82056200    1.58411500
 H                 -0.11716200    6.79281300    0.50301700
 Al                 1.15847000    0.72185900    0.16139300
 H                 -0.33651800   -1.46830300    3.20250800
 C                  1.75933500   -1.13375900    2.93757700
 C                  2.07164800   -1.97626000    4.04016000
 C                  2.78030100   -0.31039500    2.35607800
 C                  3.34563600   -2.01693400    4.56710400
 H                  1.27488800   -2.58991200    4.47192000
 C                  4.07402600   -0.34317000    2.94552200
 C                  4.34430800   -1.18308400    4.00925400
 H                  3.58116800   -2.67198300    5.40815900
 H                  4.84574300    0.28978300    2.50497900
 H                  5.35479200   -1.20574800    4.42719200
 O                  2.40079600    0.67944700   -3.24286700
 C                  1.57445400    1.73198000   -3.74178300
 H                  1.72399300    2.65401600   -3.16495100
 H                  1.86687900    1.87846300   -4.79039400
 H                  0.51249000    1.45331800   -3.69975600
 O                  2.32222200    1.58060200   -1.16878400
 C                  2.74469200    0.66707200   -1.93457600
 C                  4.14987000    0.04788000   -1.86459500
 O                  1.75017800   -0.69165100   -1.04983600
 O                  4.47701600   -0.64069500   -0.66364600
 H                  4.21651200   -0.65323800   -2.71163600
 C                  5.18892700    1.15167000   -2.02858300
 C                  2.36203100   -1.92099600   -0.75502200
 C                  3.80903300   -1.75265200   -0.27364100
 H                  6.19534500    0.70963700   -2.02220600
 H                  5.03860700    1.68496100   -2.97834700
 H                  5.10508000    1.86640100   -1.19742700
 C                  2.29205200   -2.90957900   -1.92583500
 H                  1.84862500   -2.38501800    0.10542100
 O                  4.34399000   -2.54883000    0.44985500
 H                  2.79648100   -3.84912500   -1.65456400
 H                  1.24139100   -3.12503200   -2.16371300
 H                  2.76875100   -2.50213000   -2.83088900
84
meso-A-TS1-FF
 O                 -0.85780000   -1.82605900    0.60180400
 C                  0.59721400   -1.67840100   -1.85390200
 N                  0.51511600   -0.50690400   -1.28954200
 C                  1.56004400    0.43825300   -1.52839400
 C                  2.60712400    0.51380900   -0.60913800
 C                  1.48606200    1.31051200   -2.64305000
 C                  2.65490700   -0.43181400    0.55694200
 C                  3.60507200    1.53552700   -0.78509700
 C                  2.45948600    2.25976000   -2.84532800
 H                  0.63749400    1.21879000   -3.32306900
 C                  3.69446900   -1.41899800    0.67942100
 C                  1.65972300   -0.38428300    1.53402400
 C                  4.66526000    1.74056600    0.14596100
 C                  3.53285900    2.40729700   -1.92538200
 H                  2.40570700    2.92809900   -3.70864900
 C                  4.70538100   -1.59557900   -0.31036000
 C                  3.71663900   -2.28461900    1.82652300
 C                  1.68056100   -1.24862800    2.65738200
 N                  0.56909600    0.51758700    1.34612500
 C                  5.60534600    2.73190000   -0.04733900
 H                  4.72832200    1.10295800    1.02849600
 C                  4.52419400    3.41373200   -2.09907700
 C                  5.68655000   -2.55517600   -0.16756900
 H                  4.69608400   -0.96149700   -1.19769800
 C                  4.74827000   -3.25771400    1.94663500
 C                  2.69489000   -2.16410700    2.80748700
 H                  0.87005900   -1.17757000    3.38475400
 C                  0.61956200    1.68851200    1.91550000
 H                  6.40539900    2.86951800    0.68455800
 C                  5.54192800    3.57474200   -1.18400200
 H                  4.45740100    4.06579200   -2.97431600
 C                  5.71601400   -3.39224900    0.97475400
 H                  6.44692600   -2.67179700   -0.94408300
 H                  4.75354100   -3.90591000    2.82724700
 H                  2.71440800   -2.82716600    3.67639300
 H                  1.40068700    1.86351400    2.67306300
 C                 -0.19608000    2.81186400    1.56153700
 H                  6.29478900    4.35373500   -1.32777900
 H                  6.50069600   -4.14583200    1.07808600
 C                 -0.14590700    3.98927400    2.34944700
 C                 -0.90697200    2.81189500    0.31081500
 H                  0.41710800    3.96731100    3.28777700
 C                 -0.78667400    5.14753600    1.95073600
 O                 -0.96514100    1.76188900   -0.45121800
 C                 -1.51853800    4.03122900   -0.09169000
 H                 -0.75266500    6.04610800    2.57003100
 C                 -1.46941800    5.15632900    0.71368500
 H                 -2.04253200    4.04029900   -1.04943300
 H                 -1.96662400    6.07284700    0.38220600
 H                  1.35138000   -1.82188900   -2.64475700
 C                 -0.14813700   -2.83641000   -1.45822800
 C                 -0.08602100   -4.01115700   -2.24967100
 C                 -0.78032900   -2.87059600   -0.16585200
 C                 -0.64147000   -5.20051800   -1.81610400
 H                  0.41725800   -3.96154300   -3.22030400
 C                 -1.29480900   -4.12287800    0.27222400
 C                 -1.24055000   -5.24478600   -0.53777900
 H                 -0.60155200   -6.09580900   -2.43955000
 H                 -1.74311100   -4.16414600    1.26736300
 H                 -1.66538600   -6.18587600   -0.17635000
 Al                -0.92621000   -0.02914200    0.07542000
 O                 -2.48567000   -0.39306100   -0.93935500
 O                 -2.34460500    0.28814100    1.37020800
 C                 -2.87280300    0.17905900   -2.15680600
 H                 -3.76103800   -0.33581400   -2.56668800
 H                 -3.08986800    1.25861000   -2.05946500
 H                 -2.06340900    0.07684000   -2.90343900
 C                 -3.40575000    0.05954400    0.72151000
 C                 -4.12713800   -1.26634700    0.91522000
 C                 -5.56542500    0.93451400    0.08477500
 C                 -5.88689200   -0.43934200   -0.51468800
 O                 -6.77844100   -0.60422300   -1.30309300
 O                 -5.14835400   -1.46834300   -0.07655400
 O                 -4.17144000    1.11270400    0.40330600
 C                 -4.69057900   -1.40254500    2.32971300
 H                 -5.40967700   -0.60647700    2.57781900
 H                 -5.20062300   -2.37226300    2.42587900
 H                 -3.86608800   -1.35816000    3.05513500
 H                 -3.38863300   -2.05306300    0.73518000
 H                 -6.12435700    0.98749800    1.03851800
 C                 -6.00184500    2.07837600   -0.81080200
 H                 -7.08140900    2.00775700   -0.99751800
 H                 -5.77472100    3.03724900   -0.32390300
 H                 -5.48000500    2.03507600   -1.77703400
84
mesoA-TS2-FF
 O                  2.02884900    0.99168500    1.81676500
 C                 -0.11416800   -0.62102200    2.77755100
 N                 -0.49504300   -0.02278200    1.67492800
 C                 -1.90572800    0.17193100    1.53937000
 C                 -2.63135200   -0.35096500    0.47281700
 C                 -2.54928800    0.95792900    2.53800100
 C                 -1.97225900   -1.16835900   -0.59055500
 C                 -4.03716700   -0.04657500    0.36906400
 C                 -3.89553700    1.21944600    2.47486900
 H                 -1.94017500    1.37046600    3.34444800
 C                 -2.31054200   -2.54948300   -0.80193000
 C                 -1.06014200   -0.55334300   -1.44314500
 C                 -4.83576300   -0.47261100   -0.73366500
 C                 -4.67551100    0.73500300    1.39153300
 H                 -4.37582900    1.82454000    3.24823800
 C                 -3.15582700   -3.27456400    0.08732000
 C                 -1.76978800   -3.24305700   -1.93713000
 C                 -0.55972500   -1.23624600   -2.58219900
 N                 -0.59909100    0.75417000   -1.11078600
 C                 -6.17867800   -0.16476700   -0.80848500
 H                 -4.37370200   -1.04752900   -1.53602300
 C                 -6.06426400    1.02770600    1.28913900
 C                 -3.45039700   -4.60424800   -0.13396300
 H                 -3.56622100   -2.76555800    0.96067000
 C                 -2.10137800   -4.61177800   -2.14170300
 C                 -0.91427600   -2.54118700   -2.82970000
 H                  0.11495400   -0.70933200   -3.25794900
 C                 -1.02154000    1.77831600   -1.79326200
 H                 -6.76310900   -0.50205600   -1.66833500
 C                 -6.80607300    0.58621600    0.21524100
 H                 -6.53159600    1.61981300    2.08072500
 C                 -2.92398600   -5.28156900   -1.26157000
 H                 -4.09412300   -5.14098600    0.56757400
 H                 -1.68363900   -5.12645900   -3.01134400
 H                 -0.52274700   -3.06019300   -3.70840500
 H                 -1.65860000    1.59308500   -2.67403500
 C                 -0.77745200    3.15092100   -1.45922100
 H                 -7.87146900    0.81953300    0.14646200
 H                 -3.16787600   -6.33382800   -1.42742900
 C                 -1.22300500    4.16631900   -2.34354100
 C                 -0.20739100    3.50591300   -0.18725000
 H                 -1.66732600    3.86913700   -3.29883800
 C                 -1.10904400    5.50481600   -2.01738000
 O                  0.19840800    2.61712700    0.66751600
 C                 -0.13111200    4.88973200    0.13160900
 H                 -1.44749700    6.27901500   -2.70888800
 C                 -0.56002800    5.85499500   -0.76339500
 H                  0.29329400    5.15799700    1.10104300
 H                 -0.47296600    6.91125400   -0.49197100
 Al                 0.84340000    0.91734400    0.39766000
 H                 -0.89459000   -1.11342600    3.37891000
 C                  1.20436400   -0.66265000    3.32573000
 C                  1.46122100   -1.48075000    4.45840200
 C                  2.22327500    0.22680000    2.83509400
 C                  2.68418100   -1.45422800    5.09898400
 H                  0.66444700   -2.13843300    4.81996200
 C                  3.46068500    0.26087800    3.54371500
 C                  3.68132900   -0.56519300    4.63052000
 H                  2.87638300   -2.09370100    5.96273400
 H                  4.22391400    0.95450000    3.18599000
 H                  4.64696700   -0.52679900    5.14357000
 O                  1.66553800   -0.63238400   -0.35892800
 C                  1.92298300   -1.92526600    0.10793500
 H                  2.79571300   -1.95723600    0.78972700
 H                  1.05702800   -2.31871500    0.66971000
 H                  2.10981100   -2.61570700   -0.73389900
 O                  2.20255800    1.59787800   -0.85369100
 C                  2.94904400    0.62027700   -1.11977900
 C                  3.01966900    0.11408000   -2.55233200
 O                  4.05459100    0.43758200   -0.38351900
 O                  3.65498100   -1.17103500   -2.63849600
 H                  1.98864700   -0.05829800   -2.87133700
 C                  3.67952800    1.13346300   -3.48085500
 C                  5.14366200   -0.36734400   -0.87240600
 C                  4.71134100   -1.45815500   -1.85790600
 H                  3.69679900    0.73660800   -4.50657600
 H                  3.10119900    2.06823400   -3.46598500
 H                  4.71272000    1.36675700   -3.18202600
 C                  5.89705400   -0.92649600    0.32002200
 H                  5.81536000    0.30379800   -1.44152100
 O                  5.29452400   -2.50150800   -1.96840800
 H                  6.76539800   -1.49990100   -0.02999800
 H                  6.23506000   -0.10271700    0.96397600
 H                  5.25142500   -1.59311700    0.90907600
84
mesoA-TSalfa
 O                 -1.02349800    2.16488100   -0.19439700
 C                  0.60292000    1.64290300    2.07723400
 N                  0.56358100    0.63474000    1.25806100
 C                  1.53301800   -0.39736100    1.44314400
 C                  2.55638700   -0.55100600    0.50553200
 C                  1.42286500   -1.26628600    2.56016600
 C                  2.64389400    0.37677000   -0.67073400
 C                  3.48513200   -1.63836300    0.66511500
 C                  2.32814700   -2.28450500    2.74309000
 H                  0.59416800   -1.11944900    3.25512300
 C                  3.74042500    1.28995500   -0.84636300
 C                  1.61089800    0.38799800   -1.60735800
 C                  4.51233800   -1.91579200   -0.28480500
 C                  3.37316900   -2.50495500    1.80611300
 H                  2.23872300   -2.95098400    3.60479700
 C                  4.79821400    1.41008800    0.10137100
 C                  3.77032500    2.14094600   -2.00469400
 C                  1.63205600    1.24257400   -2.73719300
 N                  0.45930000   -0.41185300   -1.33984900
 C                  5.38445000   -2.97015500   -0.10786000
 H                  4.60532800   -1.28321600   -1.16821400
 C                  4.29463900   -3.57847900    1.96219600
 C                  5.83345000    2.30102300   -0.09346200
 H                  4.78109600    0.78773200    0.99683600
 C                  4.85929800    3.04051700   -2.17971000
 C                  2.70061600    2.08425400   -2.93992100
 H                  0.78887000    1.21566600   -3.42994500
 C                  0.49184600   -1.69290000   -1.59198700
 H                  6.16007100   -3.16188800   -0.85371000
 C                  5.28260100   -3.80839900    1.02955000
 H                  4.19726700   -4.22571300    2.83806700
 C                  5.87200700    3.12038200   -1.24845400
 H                  6.63047900    2.37658400    0.65058500
 H                  4.87232600    3.67729700   -3.06842200
 H                  2.72914600    2.73638700   -3.81666700
 H                  1.30988400   -2.06266200   -2.22937500
 C                 -0.38517500   -2.68580700   -1.04699600
 H                  5.98170200   -4.63813600    1.15966800
 H                  6.70031900    3.81825500   -1.39352100
 C                 -0.29035700   -4.01186500   -1.55132600
 C                 -1.21487500   -2.41761200    0.09956300
 H                  0.36049600   -4.19642300   -2.41125600
 C                 -0.99385900   -5.05112600   -0.97709100
 O                 -1.31859700   -1.22555900    0.62874900
 C                 -1.90109000   -3.51217900    0.68679500
 H                 -0.92169300   -6.06342800   -1.37963000
 C                 -1.79870600   -4.78518200    0.15367500
 H                 -2.54120700   -3.30992500    1.54678900
 H                 -2.35811100   -5.60150400    0.61940300
 H                  1.32030100    1.61476700    2.91397900
 C                 -0.16410100    2.84705500    1.93445400
 C                 -0.06901300    3.86112300    2.91833700
 C                 -0.90451700    3.07881800    0.73200900
 C                 -0.68430900    5.08797700    2.74152300
 H                  0.51120200    3.65996900    3.82416700
 C                 -1.49069200    4.35830900    0.55754600
 C                 -1.38944900    5.32831800    1.54370200
 H                 -0.61356100    5.86321500    3.50698400
 H                 -2.03243000    4.54935500   -0.36963200
 H                 -1.86543700    6.30039800    1.38591700
 Al                -0.97728400    0.35210600   -0.23260300
 O                 -4.24021500    1.29590900   -1.93699200
 O                 -2.27351400    0.17916600   -1.49419600
 C                 -3.59841500    2.52617100   -2.20362700
 H                 -2.56130900    2.37853800   -2.53909700
 C                 -3.55769200    0.35815100   -1.14599900
 C                 -4.46235700   -0.90203900   -1.28552400
 C                 -4.49291700    0.31216000    1.16127000
 C                 -4.56794800   -1.21401100    1.09159900
 O                 -4.73386800   -1.91050800    2.06064400
 O                 -4.39061900   -1.75325000   -0.12525800
 O                 -3.52445100    0.80008300    0.24372200
 C                 -4.11790200   -1.74289800   -2.49639300
 H                 -3.08439700   -2.10725500   -2.42933300
 H                 -4.80259400   -2.60117900   -2.56480500
 H                 -4.21683400   -1.13027200   -3.40344400
 H                 -5.49722600   -0.53895300   -1.37370300
 C                 -5.85664900    1.00190800    1.05537400
 H                 -6.33903900    0.84119700    0.08103900
 H                 -6.52449700    0.62806400    1.84691300
 H                 -5.72324800    2.08571500    1.19067500
 H                 -4.07866800    0.52467700    2.15759900
 H                 -4.17985700    3.01734600   -2.99771700
 H                 -3.59065800    3.17358400   -1.31103900
84
mesoA-INTalfa
 O                 -1.46008900   -1.03590800   -2.48327700
 C                  1.02054800   -2.25162500   -1.88973000
 N                  1.00865900   -1.00863400   -1.46229600
 C                  2.28736500   -0.35725000   -1.39467100
 C                  2.86241900    0.01675900   -0.18527000
 C                  2.93508200   -0.08102200   -2.63069000
 C                  2.17511900   -0.30425700    1.09896000
 C                  4.10155300    0.75051900   -0.20214400
 C                  4.14277000    0.57426800   -2.65838500
 H                  2.44445200   -0.38732000   -3.55690100
 C                  2.75648900   -1.18448000    2.07517800
 C                  0.93869700    0.27716000    1.35953800
 C                  4.70859000    1.25360200    0.98597000
 C                  4.75273000    1.01755500   -1.45458900
 H                  4.63572800    0.77957400   -3.61207300
 C                  3.97239900   -1.89244800    1.84585900
 C                  2.08298300   -1.38534200    3.32781400
 C                  0.27519900    0.07410300    2.59765900
 N                  0.30774100    1.04609800    0.33203800
 C                  5.89455200    1.95691000    0.93994900
 H                  4.22103400    1.08205200    1.94580400
 C                  5.98113800    1.73629000   -1.46596000
 C                  4.49731400   -2.73751200    2.80191400
 H                  4.49009500   -1.76685100    0.89387000
 C                  2.65767000   -2.25591700    4.29610200
 C                  0.84713300   -0.72284300    3.56159900
 H                 -0.70653300    0.52669200    2.73428400
 C                  0.20477900    2.33158300    0.48672500
 H                  6.33526800    2.33568000    1.86554700
 C                  6.54502800    2.19543300   -0.29564000
 H                  6.46642400    1.92549600   -2.42728900
 C                  3.83972100   -2.91818800    4.04374000
 H                  5.42759900   -3.27418900    2.59896900
 H                  2.13579900   -2.39610300    5.24667600
 H                  0.33702600   -0.87847400    4.51607000
 H                  0.61901600    2.77873000    1.40410900
 C                 -0.37649700    3.24588300   -0.45744400
 H                  7.48673700    2.74937300   -0.31759900
 H                  4.26816200   -3.58676600    4.79452100
 C                 -0.37822400    4.62977000   -0.15426500
 C                 -0.90812500    2.79267000   -1.70638100
 H                  0.03228100    4.95496500    0.80650200
 C                 -0.88009400    5.56054500   -1.04723600
 O                 -0.94242500    1.52475800   -2.03597600
 C                 -1.40509400    3.76355700   -2.60851800
 H                 -0.87821400    6.62449000   -0.80257600
 C                 -1.39158900    5.11179800   -2.28193000
 H                 -1.80421000    3.41070700   -3.56129900
 H                 -1.78854000    5.83851100   -2.99646300
 Al                -0.71198100   -0.00439700   -1.13644800
 H                  1.99636700   -2.75876100   -1.93041900
 C                 -0.09820900   -2.99068800   -2.37090600
 C                  0.04389700   -4.37382900   -2.66603700
 C                 -1.30720000   -2.29729100   -2.72677200
 C                 -0.97192200   -5.07799700   -3.27927400
 H                  0.97924900   -4.87399200   -2.39716500
 C                 -2.31742000   -3.04201800   -3.39937000
 C                 -2.15414100   -4.39249800   -3.64945500
 H                 -0.86337800   -6.14305000   -3.49267600
 H                 -3.22561200   -2.51503300   -3.69780600
 H                 -2.95633800   -4.94270500   -4.14976700
 O                 -3.79659500    0.58275400   -0.21198700
 C                 -4.46310500   -0.03905200   -1.29762200
 H                 -3.77594200   -0.66252400   -1.89015700
 H                 -4.83498500    0.77274200   -1.93880400
 H                 -5.32840300   -0.63648800   -0.95897300
 O                 -1.84173800   -0.61765500    0.10206800
 C                 -2.99584700   -0.21330100    0.65227100
 C                 -3.78732100   -1.42597800    1.19050500
 O                 -2.73363600    0.64684800    1.75131300
 O                 -5.03423400   -0.96850800    1.75246800
 C                 -3.87806100    1.10870400    2.46775100
 C                 -5.14754000    0.26101800    2.29055200
 O                 -6.21693500    0.65078300    2.67987800
 C                 -4.15067600    2.58486900    2.19235600
 H                 -4.98664300    2.93485400    2.81336100
 H                 -3.25204500    3.17453200    2.42735000
 H                 -4.39911400    2.72959100    1.13253000
 C                 -3.01956000   -2.26186000    2.20146400
 H                 -2.12554800   -2.69034200    1.72842300
 H                 -2.69488800   -1.65029100    3.05620200
 H                 -3.65799200   -3.07794700    2.57165000
 H                 -3.62946000    0.98999100    3.54033000
84
mesoA-INT1-FM1
 O                  1.83044500    1.02346500    2.13558600
 C                 -0.45098100   -0.53750400    2.87974600
 N                 -0.70483400    0.07444500    1.74997000
 C                 -2.08613300    0.32367000    1.46274100
 C                 -2.72461700   -0.21120800    0.34674700
 C                 -2.78338200    1.18329600    2.35836800
 C                 -2.00888100   -1.13703400   -0.58291000
 C                 -4.08807300    0.17203400    0.07738200
 C                 -4.09809600    1.51506300    2.14021200
 H                 -2.24104200    1.59109700    3.21368100
 C                 -2.42201700   -2.50385200   -0.75574100
 C                 -0.94018100   -0.65571600   -1.32995900
 C                 -4.78462500   -0.25260000   -1.09266100
 C                 -4.78324300    1.03262400    0.99378100
 H                 -4.62282700    2.17433500    2.83650800
 C                 -3.44191800   -3.10466300    0.03775300
 C                 -1.77572300   -3.31208200   -1.75152000
 C                 -0.30369900   -1.45763400   -2.31162700
 N                 -0.45115500    0.65626000   -1.04585800
 C                 -6.08855400    0.13109300   -1.32920300
 H                 -4.27165100   -0.88676800   -1.81562500
 C                 -6.13148300    1.40120500    0.72609500
 C                 -3.80923200   -4.42166700   -0.14892300
 H                 -3.93197200   -2.51094900    0.81066200
 C                 -2.18677500   -4.66324400   -1.92587200
 C                 -0.72895800   -2.74598300   -2.52971800
 H                  0.54804700   -1.04208000   -2.84914900
 C                 -0.70071700    1.61987400   -1.87925300
 H                 -6.59500300   -0.20584300   -2.23724900
 C                 -6.77611700    0.95942800   -0.40863400
 H                 -6.64542700    2.05199100    1.43877300
 C                 -3.18216400   -5.21012700   -1.14478100
 H                 -4.58927700   -4.86114100    0.47802200
 H                 -1.68887500   -5.26571700   -2.69071700
 H                 -0.24210900   -3.36466800   -3.28847800
 H                 -1.23120100    1.37889900   -2.81464500
 C                 -0.38896100    3.00523800   -1.65828000
 H                 -7.81068800    1.25164400   -0.60487900
 H                 -3.48495500   -6.25061300   -1.28642000
 C                 -0.67628900    3.94783500   -2.67634800
 C                  0.10805300    3.45261400   -0.38852700
 H                 -1.06312700    3.58219700   -3.63261400
 C                 -0.48155100    5.30343400   -2.47764700
 O                  0.39395500    2.63004800    0.58078600
 C                  0.27338900    4.85104200   -0.20313500
 H                 -0.70070300    6.02057800   -3.27110000
 C                 -0.00746300    5.74567200   -1.22427500
 H                  0.63862300    5.18960100    0.76855100
 H                  0.14058000    6.81581500   -1.05249800
 Al                 0.78968700    0.84657100    0.60626400
 H                 -1.30037200   -1.00548400    3.40108300
 C                  0.80772500   -0.60920200    3.55409800
 C                  0.92432200   -1.42729000    4.70925600
 C                  1.89050900    0.25982800    3.17829300
 C                  2.06845400   -1.41888000    5.48313400
 H                  0.08163700   -2.07066200    4.98057400
 C                  3.03804100    0.27830900    4.02211000
 C                  3.12420900   -0.54701200    5.12948600
 H                  2.15247800   -2.05968300    6.36295100
 H                  3.84868100    0.96044000    3.75716400
 H                  4.02702200   -0.52000300    5.74670700
 O                  2.50076500    1.15723800   -0.56915700
 C                  3.41880900    2.08726200   -1.12424500
 H                  4.36355500    2.10717100   -0.55799100
 H                  2.94246200    3.07461000   -1.07090300
 H                  3.62476500    1.83450100   -2.17601500
 O                  1.65326700   -0.72353300    0.07573200
 C                  2.74227800   -0.28712100   -0.55498500
 C                  4.05700200   -0.61685500    0.20365400
 O                  2.82670500   -0.65488300   -1.91972900
 O                  5.21505600   -0.45951500   -0.64761200
 C                  3.85478000   -1.54798900   -2.33807000
 C                  5.22121800   -1.04391700   -1.86211800
 O                  6.23280200   -1.11937900   -2.50635500
 C                  3.79494700   -1.66955800   -3.85055600
 H                  4.59955400   -2.32789100   -4.20445800
 H                  2.82436500   -2.08527100   -4.15738500
 H                  3.92525500   -0.68363200   -4.32062400
 C                  4.06462800   -1.97469400    0.89719000
 H                  3.27568700   -2.00362500    1.65857300
 H                  3.89121300   -2.81122500    0.20495400
 H                  5.03963500   -2.12131500    1.38533300
 H                  3.69324300   -2.54839100   -1.89126000
 H                  4.17328700    0.16205400    0.96789900
84
mesoA-FM1-INT2
 O                 -2.03956800   -1.19300400   -1.53577500
 C                  0.61096000   -2.16568900   -1.81639000
 N                  0.62006100   -0.99045500   -1.23931100
 C                  1.81943700   -0.22857900   -1.45300900
 C                  2.70202300    0.07537000   -0.42168600
 C                  2.06317700    0.23333300   -2.77633500
 C                  2.41380400   -0.42942100    0.95062100
 C                  3.83823100    0.91385200   -0.69468500
 C                  3.16946500    0.99734800   -3.06217900
 H                  1.34166900   -0.01745800   -3.55627400
 C                  3.26960100   -1.37480900    1.61345400
 C                  1.24576900   -0.00182200    1.57556500
 C                  4.73564800    1.34280700    0.32731100
 C                  4.07946700    1.36717200   -2.03613600
 H                  3.34825100    1.34583700   -4.08264800
 C                  4.43204200   -1.92413500    0.99814800
 C                  2.93535500   -1.81198900    2.93919000
 C                  0.91191000   -0.45979000    2.87603800
 N                  0.36030700    0.84512900    0.83101900
 C                  5.81502300    2.15147600    0.03670000
 H                  4.55966300    1.02740000    1.35627300
 C                  5.20796200    2.19214200   -2.30352400
 C                  5.22797500   -2.83416100    1.66329200
 H                  4.68943800   -1.62140900   -0.01760000
 C                  3.78361200   -2.74332800    3.60126800
 C                  1.74771100   -1.32169900    3.54580700
 H                 -0.02282100   -0.13912500    3.32672500
 C                  0.53730900    2.12917100    0.87107600
 H                  6.48535700    2.46909400    0.83940300
 C                  6.06184100    2.57582200   -1.29229600
 H                  5.38017600    2.52415000   -3.33095100
 C                  4.90819100   -3.24392800    2.98122900
 H                  6.11199000   -3.24429100    1.16841700
 H                  3.51947200   -3.06282500    4.61307000
 H                  1.48820500   -1.66169000    4.55174500
 H                  1.27634500    2.53674300    1.57996700
 C                 -0.13109700    3.08606400    0.02779800
 H                  6.92336500    3.21200100   -1.50969400
 H                  5.54940400   -3.96169500    3.49882900
 C                  0.07470200    4.46778400    0.26341500
 C                 -0.91701800    2.66358800   -1.09569100
 H                  0.69050000    4.76549100    1.11767300
 C                 -0.48260000    5.43064600   -0.56015900
 O                 -1.12351900    1.40518600   -1.37653900
 C                 -1.45927600    3.67077200   -1.93528400
 H                 -0.32330400    6.49256400   -0.36336300
 C                 -1.25196200    5.01552000   -1.66653100
 H                 -2.04766800    3.34597300   -2.79581100
 H                 -1.69217200    5.76667800   -2.32861200
 Al                -1.08298300   -0.11448200   -0.38115000
 H                  1.57272000   -2.55849500   -2.18186200
 C                 -0.53866500   -2.95650900   -2.12181400
 C                 -0.37058300   -4.24755500   -2.68801300
 C                 -1.84008400   -2.35637200   -2.06991000
 C                 -1.44499500   -4.94737200   -3.20172000
 H                  0.63519700   -4.67747600   -2.72172100
 C                 -2.91531100   -3.07337300   -2.66740700
 C                 -2.72010300   -4.33640600   -3.19945200
 H                 -1.31094000   -5.94387100   -3.62692700
 H                 -3.89762900   -2.59763600   -2.68178000
 H                 -3.57098600   -4.86980500   -3.63305600
 O                 -3.78108986   -1.58903178    1.68555886
 C                 -3.60463814   -2.76961415    0.92355941
 H                 -4.01225816   -2.66258882   -0.09218004
 H                 -4.15823947   -3.56210845    1.44788918
 H                 -2.54291109   -3.04702285    0.85731460
 O                 -1.61016200   -0.88835900    1.24674600
 C                 -2.85507512   -0.54937785    1.59891446
 C                 -3.08259652    0.23399021    2.91708622
 O                 -3.19620307    0.39940422    0.53643786
 O                 -4.47857057    0.61220906    2.98220381
 C                 -4.49812789    0.98729872    0.51900547
 C                 -5.19112201    0.94364387    1.89292698
 O                 -6.35068316    1.24527813    1.99843676
 C                 -5.37821886    0.38460689   -0.56999419
 H                 -6.34204747    0.91076085   -0.59462450
 H                 -4.87592091    0.47972195   -1.54248684
 H                 -5.56435982   -0.67980921   -0.36866075
 C                 -2.25108242    1.48637157    3.13437496
 H                 -1.19298004    1.25121478    3.29353262
 H                 -2.32713153    2.17309943    2.27909766
 H                 -2.62571711    2.00478115    4.02924164
 H                 -4.34549223    2.06082985    0.30740757
84
mesoA-INT2-FM2
 O                  2.02907800    0.95537500    1.60513400
 C                  0.10967100   -0.92480800    2.49254600
 N                 -0.42479600   -0.14451200    1.57774900
 C                 -1.86087400   -0.07466700    1.60478400
 C                 -2.64706000   -0.55878500    0.56268200
 C                 -2.45696900    0.53602400    2.74296300
 C                 -1.99772300   -1.18682700   -0.62497800
 C                 -4.07387300   -0.37960900    0.62397700
 C                 -3.82153500    0.67078600    2.83622900
 H                 -1.80487100    0.91130900    3.53430500
 C                 -2.19225800   -2.56435900   -0.97918300
 C                 -1.16191000   -0.39561500   -1.40635200
 C                 -4.93901000   -0.76175200   -0.44361500
 C                 -4.66556200    0.22967100    1.78267700
 H                 -4.26908000    1.13987300    3.71623000
 C                 -2.97183600   -3.46028500   -0.19073200
 C                 -1.55907300   -3.07735700   -2.16267100
 C                 -0.52012200   -0.91077100   -2.56108500
 N                 -0.87617100    0.92914900   -0.95596100
 C                 -6.30317300   -0.57327100   -0.36043400
 H                 -4.51060900   -1.20583600   -1.34244700
 C                 -6.07736600    0.40003100    1.84097300
 C                 -3.13045800   -4.78024500   -0.55910800
 H                 -3.44458600   -3.09239700    0.72098800
 C                 -1.75137600   -4.44248700   -2.51768800
 C                 -0.73528400   -2.21637700   -2.93691900
 H                  0.17282000   -0.27542800   -3.10988000
 C                 -1.45226200    1.94803600   -1.51217100
 H                 -6.94251900   -0.87152700   -1.19518400
 C                 -6.88317800    0.00552700    0.79525300
 H                 -6.51104300    0.86038500    2.73286700
 C                 -2.52083900   -5.27816700   -1.73754600
 H                 -3.72938900   -5.44895800    0.06438500
 H                 -1.26679300   -4.81918000   -3.42258800
 H                 -0.24145400   -2.61528400   -3.82671200
 H                 -2.14893600    1.76387300   -2.34563000
 C                 -1.28319100    3.32024100   -1.11022400
 H                 -7.96570500    0.14445900    0.85030500
 H                 -2.65715100   -6.32501900   -2.01999300
 C                 -1.98130100    4.32613200   -1.82289300
 C                 -0.47145600    3.68171700    0.01510600
 H                 -2.59826200    4.02789000   -2.67614000
 C                 -1.89761900    5.65894300   -1.45874000
 O                  0.19929000    2.80121400    0.71570600
 C                 -0.41242900    5.05058000    0.37496200
 H                 -2.43843200    6.42442600   -2.01863200
 C                 -1.10539100    6.01094300   -0.34715400
 H                  0.20375100    5.31826000    1.23550400
 H                 -1.03337500    7.06023600   -0.04697200
 Al                 0.67242900    1.10077300    0.38942800
 H                 -0.57425300   -1.59034200    3.04050500
 C                  1.47437200   -0.97261000    2.89009200
 C                  1.89727600   -1.95690800    3.82621100
 C                  2.38967600    0.04265800    2.45253900
 C                  3.18800600   -1.96372400    4.31186600
 H                  1.17743000   -2.71363200    4.15274800
 C                  3.70257300    0.03013100    2.99550700
 C                  4.08750000   -0.95721200    3.88389900
 H                  3.51477300   -2.72925500    5.01821500
 H                  4.40348700    0.79157900    2.65310400
 H                  5.11447300   -0.96227600    4.25876500
 O                  2.61804614   -0.28389939   -2.76280939
 C                  3.09948107    0.72123015   -3.62551962
 H                  4.18787512    0.89568944   -3.51556071
 H                  2.91979401    0.37593516   -4.65500465
 H                  2.57489880    1.67917179   -3.47101699
 O                  1.78145358    1.13373924   -1.19123995
 C                  2.53164355    0.03904927   -1.36588327
 C                  4.00416051    0.14938907   -0.80180101
 O                  1.86365851   -1.05584106   -0.77871962
 O                  4.20054220   -0.60413710    0.41578273
 H                  4.66765575   -0.30377592   -1.55683259
 C                  4.45695102    1.56416361   -0.49852788
 C                  2.60497620   -2.22130436   -0.44515573
 C                  3.74953071   -1.86882468    0.50197988
 H                  5.49953611    1.54751348   -0.14689318
 H                  4.39580258    2.19602683   -1.39512147
 H                  3.81929073    2.00272097    0.28018257
 C                  3.05660034   -3.07209258   -1.63621080
 H                  1.91259810   -2.82270118    0.16231038
 O                  4.19653747   -2.63577742    1.31380161
 H                  3.49650103   -4.00964137   -1.26355142
 H                  2.18556802   -3.30678943   -2.26514589
 H                  3.79313464   -2.55476030   -2.26537110
84
mesoA-FF-INT2
 O                 -0.78661500    2.10934600   -0.72210700
 C                  0.41473800    1.67354600    1.81464500
 N                  0.27910700    0.56515700    1.14366200
 C                  1.19312000   -0.50327000    1.41340600
 C                  2.28629300   -0.67339900    0.56309100
 C                  0.94750500   -1.38601300    2.49512700
 C                  2.52742800    0.28305600   -0.57115500
 C                  3.15477400   -1.80179900    0.77797600
 C                  1.79657100   -2.43956500    2.73516600
 H                  0.06391100   -1.22436300    3.11466300
 C                  3.67614300    1.14952700   -0.58757300
 C                  1.61486400    0.36650900   -1.62405600
 C                  4.24992500   -2.10147400   -0.08425500
 C                  2.91033100   -2.68322900    1.88641900
 H                  1.60821200   -3.11801400    3.57117800
 C                  4.61774300    1.19514000    0.48194200
 C                  3.88525200    2.02599200   -1.70741300
 C                  1.81703300    1.24384500   -2.71813700
 N                  0.41529900   -0.40534600   -1.53384400
 C                  5.06309400   -3.19242900    0.14476200
 H                  4.44158100   -1.45589500   -0.94188000
 C                  3.77382300   -3.79443700    2.09879200
 C                  5.70778200    2.03983600    0.43955600
 H                  4.46711100    0.55151800    1.34930300
 C                  5.02595000    2.87722800   -1.72350400
 C                  2.93676600    2.04017600   -2.76620600
 H                  1.06361500    1.27658900   -3.50710000
 C                  0.40095700   -1.61379100   -2.03005900
 H                  5.89334500   -3.40091400   -0.53485100
 C                  4.83031100   -4.04629600    1.25060500
 H                  3.57583300   -4.45301300    2.94888400
 C                  5.92193500    2.88548300   -0.67650800
 H                  6.41204700    2.05754800    1.27522500
 H                  5.17396400    3.53446800   -2.58478800
 H                  3.09905300    2.71168500   -3.61332200
 H                  1.21810200   -1.89760500   -2.71222900
 C                 -0.52805400   -2.64303600   -1.67691900
 H                  5.48344200   -4.90529200    1.42307200
 H                  6.79180600    3.54655000   -0.70040100
 C                 -0.52138800   -3.86253500   -2.40471100
 C                 -1.30278900   -2.53293000   -0.46774300
 H                  0.09011300   -3.92785200   -3.30987500
 C                 -1.26310600   -4.94929300   -1.98640500
 O                 -1.32278400   -1.44175500    0.24219500
 C                 -2.01584800   -3.68505300   -0.03582200
 H                 -1.26332900   -5.87885100   -2.55917500
 C                 -2.00472400   -4.84770800   -0.78657300
 H                 -2.58887200   -3.61132300    0.88958600
 H                 -2.58127900   -5.70980600   -0.43855300
 H                  1.09630600    1.67877900    2.68066300
 C                 -0.17907000    2.92455900    1.44950000
 C                 -0.07803400    4.03487100    2.32605600
 C                 -0.68289600    3.09932600    0.11401300
 C                 -0.47310400    5.29816800    1.92869900
 H                  0.32729200    3.87426500    3.32992800
 C                 -1.02968600    4.42154500   -0.28041800
 C                 -0.94191800    5.47977300    0.60825400
 H                 -0.40465000    6.14622900    2.61279900
 H                 -1.38361900    4.57223900   -1.30163100
 H                 -1.23752100    6.47956900    0.27703700
 Al                -1.06077400    0.29307600   -0.38979900
 O                 -4.24339900    1.67511400   -1.14508000
 O                 -2.52600000    0.18333600   -1.53305500
 C                 -3.71585700    2.45056100   -2.21332400
 H                 -2.65273100    2.68098000   -2.06981000
 H                 -3.83522900    1.93082400   -3.17898600
 H                 -4.30500900    3.37893900   -2.23018300
 C                 -3.53616600    0.53884500   -0.74299900
 C                 -4.65412400   -0.51162200   -0.48833800
 C                 -3.40213300    0.39593900    1.79047800
 C                 -3.84886500   -1.06606300    1.70867900
 O                 -3.78073400   -1.81337500    2.64984900
 O                 -4.31234500   -1.48059500    0.52149600
 O                 -2.84353300    0.82526700    0.54476000
 C                 -5.00246600   -1.27432300   -1.75046700
 H                 -4.12177900   -1.81383100   -2.12413200
 H                 -5.81013000   -1.99154500   -1.54407300
 H                 -5.34015400   -0.57096400   -2.52492800
 H                 -5.53558600    0.04590900   -0.13612400
 C                 -4.48566900    1.34298700    2.30430600
 H                 -5.34611300    1.40242300    1.62326800
 H                 -4.83660700    0.99920400    3.28909600
 H                 -4.06582300    2.35423700    2.40808300
 H                 -2.56347000    0.39806700    2.50014300
84
mesoB-FM1-TS1
 O                 -1.88736900   -1.64404200    1.67850300
 C                  0.15427800   -0.00687400    2.83427100
 N                  0.53309300   -0.38376300    1.64222200
 C                  1.94791400   -0.40518000    1.42232300
 C                  2.57395600    0.43208600    0.50235100
 C                  2.70083800   -1.34987300    2.17560700
 C                  1.78859500    1.42505600   -0.29128300
 C                  3.99135900    0.28588500    0.28090300
 C                  4.05899100   -1.46641900    2.00844300
 H                  2.16839800   -1.99464600    2.87749900
 C                  2.00822100    2.84093800   -0.17390700
 C                  0.84124700    0.96178800   -1.19833000
 C                  4.69432800    1.03570400   -0.70830900
 C                  4.74054300   -0.66495600    1.05471400
 H                  4.62544700   -2.19489900    2.59438800
 C                  2.87819700    3.40401700    0.80425900
 C                  1.31434800    3.73534300   -1.05754500
 C                  0.16422000    1.84778300   -2.07280500
 N                  0.52821200   -0.43413000   -1.19156800
 C                  6.05047600    0.87186900   -0.90316300
 H                  4.14686100    1.74766200   -1.32594000
 C                  6.14000500   -0.80245000    0.83604400
 C                  3.06089800    4.76862600    0.89591800
 H                  3.39934300    2.74028500    1.49568500
 C                  1.53526800    5.13669800   -0.94429800
 C                  0.41330300    3.19839100   -2.01726000
 H                 -0.56903500    1.43863000   -2.76636100
 C                  1.16564900   -1.20502100   -2.02375000
 H                  6.56051500    1.45798000   -1.67192700
 C                  6.78703400   -0.04964500   -0.11940300
 H                  6.69270300   -1.52785800    1.43924900
 C                  2.38970500    5.64658600    0.00954400
 H                  3.72721500    5.17637100    1.66040800
 H                  1.00356000    5.80587200   -1.62640600
 H                 -0.10455500    3.88104100   -2.69619300
 H                  1.81074700   -0.72695200   -2.77856900
 C                  1.16603400   -2.64050500   -2.01468600
 H                  7.86163100   -0.16637900   -0.28018700
 H                  2.54591100    6.72526400    0.08933600
 C                  1.84698600   -3.33316100   -3.04760200
 C                  0.58858000   -3.37213700   -0.92130600
 H                  2.29017200   -2.75159700   -3.86204600
 C                  1.95988200   -4.71145100   -3.03714800
 O                 -0.03997800   -2.78823000    0.05403600
 C                  0.74429600   -4.78544500   -0.92329100
 H                  2.48031400   -5.23511700   -3.84140800
 C                  1.40219000   -5.43089200   -1.95729500
 H                  0.31452900   -5.33861400   -0.08584900
 H                  1.49339000   -6.52081800   -1.93396500
 Al                -0.81724800   -1.13589200    0.24531500
 H                  0.91340900    0.45324000    3.48641000
 C                 -1.13640500   -0.19171100    3.42505100
 C                 -1.40401300    0.39181400    4.68979500
 C                 -2.08575700   -1.09239400    2.83339800
 C                 -2.57553500    0.12282300    5.37280600
 H                 -0.65720400    1.06441400    5.12296900
 C                 -3.26183200   -1.38491800    3.58157100
 C                 -3.49997000   -0.78223700    4.80588300
 H                 -2.77729500    0.58607200    6.34052200
 H                 -3.97159900   -2.09534600    3.15312800
 H                 -4.42147500   -1.01758100    5.34649300
 O                 -2.23556100   -1.38916600   -0.97694100
 C                 -2.37241800   -2.03541100   -2.20182000
 H                 -3.41731600   -2.36467200   -2.36761800
 H                 -1.74440500   -2.94266100   -2.24942300
 H                 -2.08065800   -1.39117000   -3.05811900
 O                 -1.75142200    0.61557500    0.17630700
 C                 -2.79917500    0.45136400   -0.49833200
 C                 -4.15526300    0.23971900    0.21940300
 O                 -2.87254900    1.05771700   -1.69236000
 O                 -5.06816900    1.30112900   -0.15958700
 C                 -4.83845300   -1.11396000    0.09959400
 H                 -3.94547200    0.44301900    1.27645900
 C                 -4.13734500    1.06991500   -2.38084700
 C                 -5.21472400    1.63567400   -1.45106400
 H                 -4.17795900   -1.88925300    0.50463300
 H                 -5.77721200   -1.07991100    0.67287100
 H                 -5.07817200   -1.37313100   -0.94166400
 H                 -4.41432200    0.03066600   -2.63043500
 C                 -3.97890000    1.88228600   -3.64985700
 O                 -6.11378100    2.33875600   -1.82316900
 H                 -3.23843100    1.41311900   -4.31342100
 H                 -4.94486400    1.94124100   -4.16858500
 H                 -3.65379300    2.90532100   -3.41138000
84
mesoB-TS2-FM1
 O                  2.30843900   -0.29424700    1.79207100
 C                 -0.23059700   -1.34345000    2.56866700
 N                 -0.40526100   -0.48009300    1.60090400
 C                 -1.69939200    0.13405900    1.58009300
 C                 -2.56229700    0.03751300    0.49387800
 C                 -2.06740800    0.88284800    2.73522000
 C                 -2.19120000   -0.72448000   -0.73516100
 C                 -3.81705700    0.74998300    0.53485700
 C                 -3.27784000    1.52577600    2.80747600
 H                 -1.35171100    0.95274800    3.55639400
 C                 -2.94702500   -1.86597900   -1.17323100
 C                 -1.14581000   -0.25621500   -1.52530800
 C                 -4.71929000    0.78235000   -0.56982800
 C                 -4.18197200    1.48580300    1.71332400
 H                 -3.54695400    2.09509400    3.70093700
 C                 -3.94876100   -2.47589500   -0.36389100
 C                 -2.68418500   -2.43304600   -2.46570200
 C                 -0.93006800   -0.78815800   -2.82279800
 N                 -0.29315900    0.75933000   -0.98961500
 C                 -5.91188500    1.47321800   -0.50270200
 H                 -4.45817200    0.25696300   -1.48801800
 C                 -5.42371100    2.17935000    1.75475100
 C                 -4.64742700   -3.58047100   -0.80577000
 H                 -4.15418800   -2.06371000    0.62518900
 C                 -3.43071300   -3.56554700   -2.89633200
 C                 -1.68810600   -1.83798300   -3.28617400
 H                 -0.15648500   -0.34776900   -3.45171100
 C                 -0.44090700    1.97907300   -1.42386900
 H                 -6.57977700    1.48288700   -1.36782200
 C                 -6.27703100    2.17278400    0.67309100
 H                 -5.68399100    2.72773600    2.66417400
 C                 -4.39206400   -4.13060000   -2.08635700
 H                 -5.40358800   -4.03699800   -0.16204600
 H                 -3.22158900   -3.98484000   -3.88436200
 H                 -1.51839700   -2.23712900   -4.28968800
 H                 -1.12484700    2.14618200   -2.27197500
 C                  0.14450900    3.15318300   -0.84750900
 H                 -7.22690800    2.71143700    0.71525500
 H                 -4.95542600   -5.00315600   -2.42618300
 C                 -0.05555000    4.40400800   -1.48703000
 C                  0.78737500    3.10020500    0.43677700
 H                 -0.55899600    4.41911300   -2.45868500
 C                  0.36476800    5.58494600   -0.90481600
 O                  0.99688300    1.98287800    1.06574400
 C                  1.17256900    4.33447600    1.02780500
 H                  0.21477700    6.54095500   -1.41013500
 C                  0.97594100    5.53591600    0.36802200
 H                  1.64325800    4.29507300    2.01219000
 H                  1.30007800    6.46599500    0.84398800
 Al                 1.15639700    0.25751700    0.44212700
 H                 -1.13066200   -1.69969000    3.09371400
 C                  1.01080500   -1.80428900    3.10925100
 C                  0.99523600   -2.77409300    4.14626400
 C                  2.23648600   -1.14326100    2.76437700
 C                  2.14271100   -3.09521700    4.84612100
 H                  0.04558200   -3.25811000    4.39457400
 C                  3.38859300   -1.44958200    3.54444500
 C                  3.34005200   -2.40722200    4.54303500
 H                  2.12232700   -3.84647300    5.63792700
 H                  4.31095200   -0.91057900    3.31728400
 H                  4.24670200   -2.63145900    5.11261800
 O                  3.53126300   -2.04142600   -0.86520400
 C                  3.58606600   -2.83344800    0.32420700
 H                  4.12269400   -2.28384400    1.10634000
 H                  4.14304800   -3.74317700    0.06205100
 H                  2.57692300   -3.08558900    0.67129600
 O                  1.35130400   -1.48982000   -0.57463700
 C                  2.43539300   -1.37452900   -1.21204100
 C                  2.56540100   -0.93950200   -2.67064900
 O                  2.59982000    0.55088900   -0.71654100
 O                  3.83953800   -0.33861200   -2.93570100
 C                  2.44574400   -2.12431000   -3.62258000
 H                  1.77715900   -0.20330200   -2.85792000
 C                  3.91696000    0.98055100   -0.80126500
 C                  4.51291300    0.55173200   -2.15719500
 H                  1.47748100   -2.62899500   -3.48809000
 H                  2.52585500   -1.77190400   -4.66157600
 H                  3.25736400   -2.84155000   -3.43418700
 H                  4.54700700    0.46661500   -0.04386900
 C                  4.08474000    2.48721200   -0.60208100
 O                  5.57582400    0.95681200   -2.54609000
 H                  3.77116100    2.76515500    0.41336600
 H                  5.13727300    2.76667800   -0.74841400
 H                  3.46745200    3.04523000   -1.32267400
84
mesoB-TS1-FM2
 O                  2.02621200    0.75410200    1.83233300
 C                 -0.05899500   -0.99746100    2.58177900
 N                 -0.45703000   -0.22491900    1.60089300
 C                 -1.85642600    0.06581300    1.57603400
 C                 -2.66924500   -0.30475300    0.51146000
 C                 -2.38904400    0.78624000    2.68274300
 C                 -2.11525600   -1.06609600   -0.64682200
 C                 -4.05317300    0.09858700    0.51543900
 C                 -3.71593100    1.13693500    2.72233700
 H                 -1.71110800    1.07377100    3.48851600
 C                 -2.56701500   -2.39584500   -0.95551800
 C                 -1.19309100   -0.44691600   -1.48702600
 C                 -4.93287000   -0.16280100   -0.57634700
 C                 -4.58141800    0.81532000    1.64278800
 H                 -4.11420900    1.68979900    3.57709500
 C                 -3.42170900   -3.13399000   -0.08562300
 C                 -2.13639200   -3.02475600   -2.17239800
 C                 -0.81196300   -1.05869000   -2.70911000
 N                 -0.62868800    0.80148700   -1.08370300
 C                 -6.25217800    0.24021600   -0.54612600
 H                 -4.55183700   -0.68466500   -1.45416600
 C                 -5.94908400    1.20780500    1.64700900
 C                 -3.82669700   -4.41452800   -0.40123600
 H                 -3.74960500   -2.67646300    0.84888400
 C                 -2.58118500   -4.34275100   -2.47334100
 C                 -1.27869300   -2.30687600   -3.04871600
 H                 -0.14470400   -0.51713300   -3.37632100
 C                 -1.01186900    1.88754500   -1.69181600
 H                 -6.90123500    0.03051600   -1.40017600
 C                 -6.77243200    0.92565100    0.57868700
 H                 -6.33344300    1.74844800    2.51625800
 C                 -3.40858200   -5.02654700   -1.60890900
 H                 -4.47448200   -4.96321300    0.28720300
 H                 -2.24722100   -4.80693000   -3.40535900
 H                 -0.97907700   -2.76682200   -3.99412600
 H                 -1.67921500    1.78825200   -2.56393200
 C                 -0.69630700    3.22376900   -1.28093500
 H                 -7.82036100    1.23534900    0.59235800
 H                 -3.73996300   -6.03988300   -1.84882500
 C                 -1.09856500    4.31222800   -2.09639000
 C                 -0.10906400    3.47027700    0.00824300
 H                 -1.55732300    4.09701700   -3.06670300
 C                 -0.92455200    5.62026000   -1.68483900
 O                  0.25816700    2.50815000    0.79915800
 C                  0.02614900    4.82527600    0.41739700
 H                 -1.22858400    6.45187100   -2.32367400
 C                 -0.36021800    5.86407600   -0.41244300
 H                  0.46234700    5.01144800    1.40071000
 H                 -0.22675200    6.89582400   -0.07392200
 Al                 0.87064800    0.82628800    0.38685900
 H                 -0.83310400   -1.54476200    3.14301700
 C                  1.28090000   -1.15123200    3.05301600
 C                  1.58377800   -2.15109000    4.01416500
 C                  2.27244100   -0.17453500    2.69005100
 C                  2.83129400   -2.22085800    4.60326000
 H                  0.80559800   -2.87186600    4.28433800
 C                  3.53411800   -0.24400900    3.35201200
 C                  3.80220200   -1.24760600    4.26572500
 H                  3.06210200   -3.00019700    5.33214800
 H                  4.27531000    0.51676200    3.10045100
 H                  4.78543300   -1.28619400    4.74431500
 O                  1.71760900   -0.64006300   -0.55407000
 C                  1.90359200   -2.00228700   -0.27546300
 H                  2.13339300   -2.56347900   -1.19826900
 H                  2.72209900   -2.17343300    0.45059900
 H                  0.98647300   -2.43715100    0.15905000
 O                  2.27492800    1.59680700   -0.76590300
 C                  3.07095000    0.64463600   -0.98884200
 C                  3.52191800    0.33866600   -2.41722100
 O                  4.03373900    0.40239700   -0.07665400
 O                  4.12854700   -0.96119300   -2.51420900
 C                  5.15884500   -0.44410600   -0.35510100
 C                  4.98952400   -1.36209500   -1.56306300
 O                  5.60440300   -2.38723700   -1.67144000
 C                  6.42998100    0.39855700   -0.47105800
 H                  6.54209500    1.01553500    0.43209100
 H                  7.30378200   -0.26238800   -0.56606200
 H                  6.39882900    1.06770300   -1.34476300
 C                  2.46309800    0.43031400   -3.48686200
 H                  1.93630000    1.39059900   -3.41037100
 H                  2.92830600    0.34697900   -4.47956900
 H                  1.75108500   -0.39086500   -3.35630300
 H                  4.30058600    1.10191000   -2.61327000
 H                  5.25023600   -1.11185100    0.51393400
84
mesoB-TS2-FM2
 O                  2.42364300    0.75366200    1.50484500
 C                  0.24271800   -0.63947200    2.70827900
 N                 -0.18332500   -0.07026300    1.60791800
 C                 -1.59076600    0.20289300    1.58971900
 C                 -2.43760900   -0.26757000    0.58932400
 C                 -2.10200400    1.01383000    2.64433500
 C                 -1.91677300   -1.09162500   -0.54147700
 C                 -3.82835300    0.11344800    0.61286600
 C                 -3.43263600    1.34573900    2.70466100
 H                 -1.40338000    1.39081800    3.39341100
 C                 -2.34659500   -2.44554500   -0.76151400
 C                 -1.03151300   -0.50325600   -1.43976800
 C                 -4.74163700   -0.25097100   -0.42111500
 C                 -4.33136000    0.91415800    1.69390500
 H                 -3.80766500    1.96919200    3.52043600
 C                 -3.16881800   -3.14878800    0.16600000
 C                 -1.92324200   -3.13411500   -1.94837600
 C                 -0.62966600   -1.18507200   -2.61730500
 N                 -0.49343100    0.77828200   -1.10983400
 C                 -6.06682900    0.13041100   -0.37508900
 H                 -4.38354500   -0.83720300   -1.26713300
 C                 -5.70557400    1.28241300    1.71724200
 C                 -3.55461500   -4.45229600   -0.06984700
 H                 -3.48879600   -2.64504300    1.07923500
 C                 -2.34808800   -4.47481800   -2.16641600
 C                 -1.08018500   -2.45934100   -2.87311300
 H                  0.05457400   -0.69159900   -3.30659200
 C                 -1.01916800    1.84559600   -1.63904100
 H                 -6.74122900   -0.16083500   -1.18437400
 C                 -6.56089500    0.89769100    0.70791400
 H                 -6.06882600    1.88758000    2.55233600
 C                 -3.14699100   -5.12313600   -1.24939600
 H                 -4.17832100   -4.97361500    0.66071800
 H                 -2.01959000   -4.98601500   -3.07537800
 H                 -0.77044400   -2.97791500   -3.78415300
 H                 -1.78650900    1.71404000   -2.41950600
 C                 -0.72183500    3.19465600   -1.25782700
 H                 -7.61379500    1.18897900    0.73503900
 H                 -3.46210600   -6.15455900   -1.42535400
 C                 -1.27866800    4.26155000   -2.00912400
 C                  0.02535700    3.47288600   -0.06022900
 H                 -1.85883100    4.02231700   -2.90603700
 C                 -1.10222600    5.57813500   -1.62756600
 O                  0.52829100    2.53292700    0.68047600
 C                  0.16535900    4.83580200    0.32086800
 H                 -1.52683900    6.39246600   -2.21794500
 C                 -0.37362100    5.85284800   -0.44825200
 H                  0.72659500    5.04632500    1.23333900
 H                 -0.23422100    6.89135900   -0.13377700
 Al                 1.09853900    0.84264500    0.21832800
 H                 -0.51804900   -1.05945700    3.38458100
 C                  1.58922700   -0.73121100    3.17807700
 C                  1.86392700   -1.49545800    4.34285300
 C                  2.62977500    0.04497200    2.56816600
 C                  3.12763200   -1.52321300    4.90028200
 H                  1.04909100   -2.06830100    4.79622900
 C                  3.91214700    0.02576900    3.18526400
 C                  4.15038000   -0.74684800    4.30895600
 H                  3.33273300   -2.12189900    5.78975200
 H                  4.70007200    0.63665600    2.74009800
 H                  5.15083600   -0.75136800    4.75112000
 O                  2.97403500    0.47825800   -2.93232000
 C                  2.13003900    1.29766600   -3.74066300
 H                  2.38058800    2.36027000   -3.60944000
 H                  2.31666500    0.98817200   -4.77666100
 H                  1.07086200    1.15574200   -3.49086000
 O                  2.31511300    1.63518600   -1.10402500
 C                  2.96495700    0.67045300   -1.60834300
 C                  4.24281300    0.14203100   -0.96776400
 O                  1.85199200   -0.63775700   -0.80052300
 O                  4.52695700   -1.20602700   -1.36946500
 C                  2.18078000   -1.99208100   -0.92508400
 C                  3.66540200   -2.23899400   -1.26198700
 O                  4.06008900   -3.35434500   -1.48402400
 C                  1.77794000   -2.84569600    0.28007400
 H                  0.69485800   -2.76500100    0.44888900
 H                  2.02956900   -3.89596700    0.07815500
 H                  2.30383800   -2.52938100    1.19236000
 C                  5.44892200    0.97980700   -1.36917100
 H                  5.29886800    2.02713800   -1.06780400
 H                  6.34815900    0.59154200   -0.86896600
 H                  5.60351400    0.93234500   -2.45690200
 H                  4.09128400    0.18987000    0.11627200
 H                  1.65909100   -2.41189400   -1.80755900
84
MesoB-TS1-FF
 O                 -0.64566700    1.98130900   -0.65362200
 C                  0.76515100    1.72333100    1.81532200
 N                  0.54284800    0.55718100    1.27807700
 C                  1.47863500   -0.49339300    1.52891600
 C                  2.51353300   -0.68762200    0.61341000
 C                  1.31104300   -1.34146200    2.65202000
 C                  2.66329700    0.23347700   -0.56397700
 C                  3.39974500   -1.80592900    0.80370900
 C                  2.18040600   -2.38397700    2.86813600
 H                  0.47486000   -1.15387900    3.32755900
 C                  3.80548400    1.09929100   -0.69526800
 C                  1.67111900    0.28324700   -1.54406400
 C                  4.43429100   -2.13115300   -0.12193200
 C                  3.23545700   -2.65180700    1.95394100
 H                  2.05606500   -3.03373100    3.73836700
 C                  4.82420600    1.18114200    0.29866400
 C                  3.92788800    1.93821000   -1.85575900
 C                  1.79060400    1.12375200   -2.67930400
 N                  0.48963900   -0.49535600   -1.35078700
 C                  5.26678200   -3.21159900    0.08618500
 H                  4.56294200   -1.51395200   -1.01167100
 C                  4.11764800   -3.75261000    2.14294800
 C                  5.90566900    2.02447700    0.14728800
 H                  4.73889600    0.56743300    1.19610500
 C                  5.06182600    2.78854400   -1.98535100
 C                  2.90192600    1.91671500   -2.83958700
 H                  0.97867700    1.13269000   -3.40841800
 C                  0.42674500   -1.67501800   -1.89986700
 H                  6.04925500   -3.44037700   -0.64188200
 C                  5.11504100   -4.02896700    1.23300900
 H                  3.98206500   -4.38350100    3.02575700
 C                  6.03359800    2.83245600   -1.00911400
 H                  6.66976900    2.07069200    0.92750800
 H                  5.14278500    3.41728000   -2.87635200
 H                  2.99780300    2.56015500   -3.71810800
 H                  1.18929400   -1.93935600   -2.65050700
 C                 -0.49471100   -2.70742800   -1.52809800
 H                  5.78320400   -4.87964700    1.38850000
 H                  6.89704800    3.49314400   -1.11965300
 C                 -0.56059000   -3.89843800   -2.29374400
 C                 -1.19478900   -2.61550800   -0.27505600
 H                 -0.00228300   -3.94752300   -3.23385200
 C                 -1.30598000   -4.98318000   -1.87052200
 O                 -1.15151800   -1.54960700    0.46374800
 C                 -1.91529000   -3.76478100    0.15407300
 H                 -1.36072600   -5.89257000   -2.47230400
 C                 -1.97745000   -4.90447800   -0.62957600
 H                 -2.42948100   -3.70661600    1.11539200
 H                 -2.55487300   -5.76458400   -0.27726500
 H                  1.53191000    1.79432900    2.60389600
 C                  0.16747500    2.95255500    1.38639500
 C                  0.37507500    4.13188400    2.14606100
 C                 -0.44053800    3.02918100    0.08329400
 C                 -0.01207400    5.37049300    1.67050900
 H                  0.85704800    4.04481100    3.12485700
 C                 -0.77269200    4.32672300   -0.39957600
 C                 -0.57977900    5.45483300    0.37960400
 H                  0.13816500    6.27109000    2.26903400
 H                 -1.19862100    4.39863300   -1.40189000
 H                 -0.86766700    6.43295300   -0.01698300
 Al                -0.94470400    0.22678900   -0.08522800
 O                 -2.46001700    0.74705500    0.91919700
 O                 -2.40661500    0.03296100   -1.38758100
 C                 -2.82051800    0.33049600    2.20421800
 H                 -3.62761100    0.96660500    2.61120100
 H                 -3.15253300   -0.72579300    2.22166300
 H                 -1.96234300    0.40344400    2.89896100
 C                 -3.45865900    0.11421300   -0.70142600
 C                 -4.44530700    1.25794200   -0.91363300
 C                 -5.36045100   -1.09761700    0.20463700
 C                 -5.92640600    0.23562800    0.68830500
 O                 -6.81765900    0.28337500    1.49172400
 O                 -5.39702700    1.34869500    0.16148900
 O                 -4.00836200   -1.03158700   -0.27996600
 C                 -6.26092200   -1.74288700   -0.84883800
 H                 -5.84014900   -2.71528900   -1.14279200
 H                 -7.26560500   -1.89659000   -0.42897500
 H                 -6.34974600   -1.11608200   -1.74969000
 C                 -3.83392500    2.62556300   -1.10649900
 H                 -3.34878800    2.94713600   -0.17768400
 H                 -3.07813400    2.58484700   -1.90074100
 H                 -4.62165200    3.34261500   -1.37912200
 H                 -4.99380800    0.96930600   -1.83316200
 H                 -5.32247700   -1.74409900    1.09255900
84
MesoB-TS2-FF
 O                 -0.82270100    1.92339100   -0.80196900
 C                  0.45230000    1.69420100    1.73420400
 N                  0.29749700    0.52534700    1.17864900
 C                  1.26376000   -0.48869500    1.47271200
 C                  2.36029000   -0.62259000    0.62021200
 C                  1.07003800   -1.35877100    2.57470700
 C                  2.53477400    0.31824900   -0.53757300
 C                  3.28515300   -1.70135100    0.85099000
 C                  1.97274600   -2.36335700    2.83077600
 H                  0.18997400   -1.21909400    3.20341400
 C                  3.63684400    1.24173700   -0.59548200
 C                  1.59754400    0.33091500   -1.57074300
 C                  4.38760800   -1.96479200   -0.01374900
 C                  3.09141000   -2.57056900    1.97893400
 H                  1.82737200   -3.02890300    3.68562700
 C                  4.59481200    1.36018400    0.45354900
 C                  3.77787400    2.10251700   -1.73778400
 C                  1.73429400    1.19061100   -2.68894900
 N                  0.44724900   -0.50817900   -1.44550500
 C                  5.25521900   -3.00926700    0.23159200
 H                  4.54137300   -1.32860700   -0.88592900
 C                  4.01065200   -3.63277500    2.20806100
 C                  5.63720600    2.26048100    0.37170200
 H                  4.49432200    0.72898000    1.33720200
 C                  4.87077900    3.01243200   -1.79443400
 C                  2.80959400    2.04241600   -2.77711600
 H                  0.96522400    1.16685400   -3.46274900
 C                  0.49051500   -1.69765800   -1.97124300
 H                  6.09038400   -3.19085800   -0.44967900
 C                  5.07252100   -3.84982300    1.35696600
 H                  3.85206000   -4.28182500    3.07365700
 C                  5.78457600    3.09155200   -0.76582900
 H                  6.35496900    2.33403200    1.19271500
 H                  4.96698800    3.65777300   -2.67190000
 H                  2.92034900    2.70178700   -3.64191900
 H                  1.31633100   -1.93013900   -2.66289500
 C                 -0.39014300   -2.77957800   -1.63681400
 H                  5.76895600   -4.67124300    1.54259600
 H                  6.61699600    3.79742600   -0.82080400
 C                 -0.32863500   -3.98370900   -2.38083000
 C                 -1.17756800   -2.71509700   -0.43623400
 H                  0.29345000   -4.01071800   -3.28079800
 C                 -1.03053600   -5.10915800   -1.98803400
 O                 -1.26899000   -1.63322500    0.28264400
 C                 -1.84659500   -3.90277300   -0.03202800
 H                 -0.98658000   -6.02804700   -2.57584200
 C                 -1.78469400   -5.05733000   -0.79631000
 H                 -2.41940900   -3.87194400    0.89736300
 H                 -2.32710300   -5.94721600   -0.46386000
 H                  1.17597800    1.78428100    2.56051000
 C                 -0.16540100    2.90630500    1.28537500
 C                 -0.04354100    4.08559800    2.06390100
 C                 -0.69667400    2.97333300   -0.05091300
 C                 -0.44229100    5.31443200    1.57273300
 H                  0.38121000    4.00711200    3.06948100
 C                 -1.03625500    4.26375900   -0.54792500
 C                 -0.92930400    5.39131400    0.24889700
 H                 -0.35937400    6.21454900    2.18479300
 H                 -1.39124200    4.33232200   -1.57776400
 H                 -1.22045900    6.36333600   -0.15991900
 Al                -1.09538700    0.14730400   -0.27663300
 O                 -4.35603100    1.15353400   -1.37884200
 O                 -2.45451900   -0.07368400   -1.62556800
 C                 -3.81178400    2.28704000   -2.05471600
 H                 -3.46446000    3.02214800   -1.31506600
 H                 -2.97398500    1.99368000   -2.69967300
 H                 -4.63193500    2.71427200   -2.64658300
 C                 -3.55482800    0.15408800   -1.01175400
 C                 -4.37288900   -0.99793600   -0.43687800
 C                 -3.47463000    0.67352600    1.78041400
 C                 -4.93434400    0.20099700    1.62508600
 O                 -5.75291900    0.47066500    2.46463400
 O                 -5.30035800   -0.53122500    0.55396600
 O                 -2.74849100    0.64837800    0.58113400
 C                 -2.81144400   -0.12611700    2.90977500
 H                 -1.83185800    0.31118800    3.14913200
 H                 -3.44261800   -0.08600500    3.80920900
 H                 -2.65726400   -1.17346500    2.61210300
 C                 -5.18815100   -1.70442200   -1.50878300
 H                 -4.52112200   -2.10785000   -2.28450800
 H                 -5.75086600   -2.53447300   -1.05735500
 H                 -5.89908500   -1.00322400   -1.96893800
 H                 -3.66078500   -1.69329900    0.02330600
 H                 -3.58374500    1.71986100    2.12252200
84
mesoB-TSalfa
 O                 -0.99235200    1.95453500   -0.46310500
 C                  0.53308500    1.71895200    1.91414300
 N                  0.53809200    0.62352200    1.21044800
 C                  1.56714000   -0.33242300    1.48044000
 C                  2.61638300   -0.47345800    0.57047100
 C                  1.48776100   -1.13755800    2.64591900
 C                  2.68913200    0.40310300   -0.64670500
 C                  3.60290300   -1.49469600    0.80653500
 C                  2.44896400   -2.08596400    2.90288800
 H                  0.63984600   -0.99817600    3.31873000
 C                  3.73927800    1.36972400   -0.82302700
 C                  1.69988000    0.31022600   -1.62522700
 C                  4.66112400   -1.76433500   -0.11050400
 C                  3.52064200   -2.29931800    1.99424400
 H                  2.38578200   -2.70340100    3.80265100
 C                  4.75123800    1.59042000    0.15639900
 C                  3.76973100    2.16848000   -2.01792300
 C                  1.72123100    1.11159000   -2.79306800
 N                  0.58889500   -0.55057200   -1.36840800
 C                  5.58911600   -2.75438900    0.13942100
 H                  4.73261100   -1.17805700   -1.02727900
 C                  4.49980400   -3.30601500    2.22577000
 C                  5.74331200    2.52866500   -0.04109300
 H                  4.73461700    1.00776700    1.07824400
 C                  4.81304900    3.12072100   -2.19318200
 C                  2.74596900    2.00706300   -2.99119000
 H                  0.91107200    1.00522200   -3.51683900
 C                  0.66899200   -1.81851800   -1.66597800
 H                  6.38769100   -2.94260700   -0.58267300
 C                  5.51566800   -3.53048700    1.32208300
 H                  4.42501200   -3.90654200    3.13644800
 C                  5.78235300    3.29808700   -1.22990900
 H                  6.50548400    2.68104500    0.72729400
 H                  4.82628600    3.71743500   -3.10925000
 H                  2.77333200    2.62057900   -3.89537700
 H                  1.49142700   -2.13790200   -2.32495800
 C                 -0.16471600   -2.85524000   -1.13182200
 H                  6.25935800   -4.30866000    1.51048200
 H                  6.57635700    4.03452200   -1.37608100
 C                 -0.06633400   -4.16046000   -1.68109200
 C                 -0.94427400   -2.63859500    0.06046400
 H                  0.54636300   -4.30440700   -2.57609900
 C                 -0.72228400   -5.23425200   -1.11019300
 O                 -1.05624200   -1.46845200    0.62412900
 C                 -1.56955700   -3.77093800    0.64741600
 H                 -0.65027700   -6.23052000   -1.55045700
 C                 -1.47113100   -5.02551000    0.06870800
 H                 -2.14136300   -3.61191000    1.56386200
 H                 -1.98160200   -5.87127500    0.53824800
 H                  1.23900600    1.80359400    2.75617700
 C                 -0.25979500    2.87537200    1.62156100
 C                 -0.23156600    3.99169200    2.49440400
 C                 -0.93629900    2.96297700    0.36115400
 C                 -0.85293900    5.17919000    2.15338600
 H                  0.30141400    3.90062600    3.44583800
 C                 -1.52366700    4.20855900    0.01670800
 C                 -1.49094200    5.27823600    0.89775100
 H                 -0.83594100    6.03311300    2.83332300
 H                 -2.00892200    4.29115400   -0.95678800
 H                 -1.96730000    6.22003700    0.61069000
 Al                -0.88488600    0.14287300   -0.25926100
 O                 -4.33016900    0.74830800   -1.76017300
 O                 -2.24612700   -0.19462700   -1.41430500
 C                 -3.82611300    2.00985400   -2.15367600
 H                 -3.81178300    2.72187800   -1.31011800
 H                 -2.80640500    1.92728200   -2.55730800
 H                 -4.50627200    2.39103900   -2.92904500
 C                 -3.50583300   -0.06149300   -0.97183600
 C                 -4.23861500   -1.40768400   -0.82968400
 C                 -4.61415100    0.75444800    1.04050900
 C                 -5.70470200   -0.29918700    0.79563200
 O                 -6.75175200   -0.24683700    1.38981400
 O                 -5.48888600   -1.25802700   -0.11372200
 O                 -3.39189400    0.48781200    0.36939900
 C                 -4.33024000    0.90892300    2.52932500
 H                 -3.61820000    1.73176200    2.69134100
 H                 -5.26558600    1.12772500    3.06141000
 H                 -3.89669400   -0.01706200    2.93754600
 C                 -4.55452000   -2.08642400   -2.14671500
 H                 -3.62200100   -2.27197500   -2.69841800
 H                 -5.06027900   -3.04629400   -1.96429600
 H                 -5.20754000   -1.44418600   -2.75339900
 H                 -3.58703600   -2.04442300   -0.21461200
 H                 -5.04895400    1.69688800    0.65548500
84
mesoB-INTalfa
 O                  1.45721600   -0.29255600    2.78847200
 C                 -0.85481200   -1.85284900    2.33920300
 N                 -0.94119800   -0.71822700    1.67749600
 C                 -2.27011800   -0.23237900    1.43565200
 C                 -2.79731100   -0.12462900    0.15320400
 C                 -3.02435000    0.17037000    2.57318900
 C                 -2.00457300   -0.57003000   -1.03015000
 C                 -4.10020000    0.46726800   -0.01502400
 C                 -4.28829200    0.68976400    2.43044100
 H                 -2.56958600    0.07279800    3.56120200
 C                 -2.44042200   -1.64673600   -1.87712700
 C                 -0.82767600    0.10164500   -1.34122900
 C                 -4.67323000    0.70415100   -1.29920400
 C                 -4.85597300    0.86497400    1.14027100
 H                 -4.86114200    0.99381200    3.31026000
 C                 -3.58142000   -2.44636500   -1.57691900
 C                 -1.69386300   -1.95224200   -3.06579700
 C                 -0.09677200   -0.19896900   -2.52039000
 N                 -0.32341000    1.07959900   -0.42937700
 C                 -5.92092400    1.27805300   -1.43084500
 H                 -4.11003500    0.43214700   -2.19194400
 C                 -6.14475900    1.44415900    0.97006000
 C                 -3.96714200   -3.47881600   -2.40696000
 H                 -4.15192800   -2.23936800   -0.67045100
 C                 -2.12535100   -3.01740000   -3.90530200
 C                 -0.53258000   -1.18984100   -3.36866900
 H                  0.82743300    0.34873300   -2.70542100
 C                 -0.31338400    2.32413700   -0.80317100
 H                 -6.33320800    1.45295800   -2.42776600
 C                 -6.67141900    1.64549800   -0.28710300
 H                 -6.70775500    1.73532900    1.86094100
 C                 -3.23797100   -3.76603300   -3.58722800
 H                 -4.84178400   -4.08217900   -2.15099400
 H                 -1.54925500   -3.23647400   -4.80838800
 H                  0.02994200   -1.42060900   -4.27728300
 H                 -0.72285300    2.57030500   -1.79550500
 C                  0.16258100    3.43151700   -0.02237200
 H                 -7.66073800    2.09422800   -0.40539300
 H                 -3.55626800   -4.58388400   -4.23832600
 C                  0.05904200    4.74083100   -0.55357800
 C                  0.70526600    3.23691300    1.28664500
 H                 -0.35811100    4.86678400   -1.55728700
 C                  0.46875600    5.84487300    0.17385700
 O                  0.83871900    2.04845000    1.81917300
 C                  1.10918000    4.38162100    2.01589200
 H                  0.38542300    6.84971800   -0.24465700
 C                  0.99306000    5.65108100    1.46834100
 H                  1.51747600    4.22601800    3.01629000
 H                  1.31719800    6.51665100    2.05308000
 Al                 0.69616400    0.35942000    1.23075800
 H                 -1.77706800   -2.44510400    2.43773900
 C                  0.29949900   -2.36606300    2.99537500
 C                  0.27427000   -3.67807400    3.54413100
 C                  1.41766100   -1.49783900    3.25500600
 C                  1.31926000   -4.14651200    4.31272800
 H                 -0.59338500   -4.31399800    3.34382600
 C                  2.46013100   -1.99739600    4.08583800
 C                  2.41276700   -3.28696700    4.58178100
 H                  1.30213400   -5.15893500    4.72065600
 H                  3.30111300   -1.33485900    4.29828000
 H                  3.23893600   -3.65151900    5.19905100
 O                  4.16846100   -0.21908400    0.23197000
 C                  4.21569700    0.84290700    1.17025900
 H                  3.96112600    1.81176300    0.70617900
 H                  5.25176300    0.88919000    1.53549000
 H                  3.54102100    0.66384700    2.02139700
 O                  1.86384400   -0.45479200    0.17972600
 C                  2.99538200   -0.35551500   -0.52892400
 C                  3.18672400   -1.60782900   -1.40621100
 O                  2.87022200    0.77476400   -1.41432500
 O                  4.23059800   -1.42374500   -2.39026700
 C                  3.51758500   -2.86833100   -0.63172000
 H                  2.24003500   -1.73408200   -1.95410100
 C                  4.01905400    1.03328400   -2.20679400
 C                  4.64291200   -0.22448300   -2.82507700
 H                  2.71034700   -3.08998900    0.08050300
 H                  3.62704600   -3.71575400   -1.32480100
 H                  4.45561300   -2.73353700   -0.07624500
 H                  4.82246500    1.46123200   -1.57708700
 C                  3.64892700    2.04606700   -3.28285800
 O                  5.50587700   -0.14600300   -3.66216500
 H                  3.26761500    2.96525500   -2.81412300
 H                  4.53558500    2.28390700   -3.88528100
 H                  2.87219200    1.64437300   -3.95249500
84
mesoB-FF-INT1
 O                 -0.65039600    2.02309000   -0.59822100
 C                  0.79352900    1.73979500    1.83131100
 N                  0.58517600    0.58845800    1.25587100
 C                  1.52580100   -0.46141400    1.50563400
 C                  2.54582700   -0.67480500    0.57781200
 C                  1.38264400   -1.28070200    2.65345700
 C                  2.68747300    0.21946500   -0.62187700
 C                  3.43634700   -1.78858000    0.77931100
 C                  2.25722400   -2.31623500    2.87980100
 H                  0.55814200   -1.07870200    3.33908800
 C                  3.82985800    1.08023400   -0.78088800
 C                  1.69306000    0.24431500   -1.60062300
 C                  4.45357700   -2.13616600   -0.15733100
 C                  3.29467100   -2.60637000    1.95243000
 H                  2.14966100   -2.94430100    3.76797300
 C                  4.85427100    1.18546800    0.20496600
 C                  3.94747300    1.88880800   -1.96347300
 C                  1.80619800    1.05559500   -2.75721900
 N                  0.50716600   -0.51724900   -1.37341000
 C                  5.28989400   -3.21171400    0.06088100
 H                  4.56565300   -1.54128800   -1.06434000
 C                  4.18048500   -3.70236300    2.15153100
 C                  5.93635500    2.02244500    0.02582500
 H                  4.77354700    0.59459400    1.11802500
 C                  5.08212400    2.73358500   -2.12097200
 C                  2.91740600    1.84364100   -2.94211200
 H                  0.99119200    1.04593600   -3.48311500
 C                  0.41945000   -1.72584800   -1.85786300
 H                  6.05807000   -3.45837300   -0.67647400
 C                  5.16031900   -4.00108300    1.22969300
 H                  4.06155700   -4.31175400    3.05162900
 C                  6.05926500    2.80043600   -1.15156400
 H                  6.70524800    2.08677300    0.80000000
 H                  5.15945200    3.33881400   -3.02836000
 H                  3.00999000    2.46432600   -3.83715000
 H                  1.16219400   -2.03548900   -2.61053400
 C                 -0.50480700   -2.72419200   -1.41204700
 H                  5.83129000   -4.84808100    1.39278300
 H                  6.92347200    3.45606700   -1.28384700
 C                 -0.61579300   -3.94299500   -2.12980500
 C                 -1.16074900   -2.57570400   -0.13796900
 H                 -0.09073100   -4.03667000   -3.08547400
 C                 -1.36584300   -4.99615000   -1.64302700
 O                 -1.06397100   -1.48957400    0.56691300
 C                 -1.88846500   -3.69413800    0.35431000
 H                 -1.45695900   -5.92560500   -2.20858900
 C                 -1.99712600   -4.85879500   -0.38523200
 H                 -2.37530800   -3.58864600    1.32525900
 H                 -2.58119800   -5.69309500    0.01472700
 H                  1.55539000    1.79296600    2.62586400
 C                  0.18498800    2.97386000    1.43776000
 C                  0.39183000    4.14235200    2.21533800
 C                 -0.44051500    3.06514600    0.14538600
 C                 -0.01084300    5.38376800    1.76187500
 H                  0.88717300    4.04420700    3.18638800
 C                 -0.78980800    4.36587500   -0.31573600
 C                 -0.59535500    5.48271300    0.47858700
 H                  0.13963600    6.27717500    2.37098000
 H                 -1.22971900    4.44937500   -1.31100300
 H                 -0.89552900    6.46446500    0.10078200
 Al                -0.88033400    0.23116100   -0.13814400
 O                 -2.60253000    0.73776200    0.89442300
 O                 -2.40795200    0.06564200   -1.18974700
 C                 -3.07213300    0.52042800    2.22017900
 H                 -4.01617700    1.06229000    2.38468000
 H                 -3.21002800   -0.55181700    2.41792500
 H                 -2.30709400    0.92641800    2.89664200
 C                 -3.37473100    0.22579800   -0.29781300
 C                 -4.43938600    1.24757200   -0.74533900
 C                 -5.37564700   -1.19267600   -0.02590500
 C                 -6.19860000    0.04183700    0.34212400
 O                 -7.29571700   -0.02071300    0.82834900
 O                 -5.59826200    1.22680800    0.11832400
 O                 -3.97721700   -0.97501600    0.12399600
 C                 -5.74857600   -1.77021800   -1.39523800
 H                 -5.15503100   -2.67864000   -1.57372900
 H                 -6.81793200   -2.03043200   -1.40996500
 H                 -5.54827500   -1.06722100   -2.21717100
 C                 -3.95333500    2.67679200   -0.82841200
 H                 -3.67888500    3.05532900    0.16549300
 H                 -3.06655100    2.71761100   -1.47293100
 H                 -4.74559900    3.31490100   -1.24617700
 H                 -4.74784500    0.91263400   -1.74940600
 H                 -5.63265100   -1.94001200    0.73979400
84
mesoB-FF-INT2
 O                 -0.86101100    1.92877900   -0.80275800
 C                  0.42051800    1.70765100    1.71609500
 N                  0.30381300    0.54957100    1.12928900
 C                  1.27630300   -0.45220300    1.44858600
 C                  2.38671700   -0.58868700    0.61482300
 C                  1.07695000   -1.30105400    2.56600100
 C                  2.57616800    0.33572900   -0.55519100
 C                  3.31942300   -1.65320100    0.88012500
 C                  1.98581900   -2.29088800    2.85433300
 H                  0.18606400   -1.15656300    3.17907100
 C                  3.66736000    1.27262700   -0.60188000
 C                  1.66428900    0.32192200   -1.61124500
 C                  4.43763600   -1.92039700    0.03725000
 C                  3.11806900   -2.50297600    2.02145400
 H                  1.83559800   -2.94148700    3.71976800
 C                  4.60121600    1.41698900    0.46555100
 C                  3.82172500    2.12046000   -1.75243100
 C                  1.81129000    1.17031700   -2.73630100
 N                  0.51835600   -0.52451600   -1.49361500
 C                  5.31196900   -2.95131200    0.31441600
 H                  4.59812900   -1.29825100   -0.84383000
 C                  4.04430900   -3.55130200    2.28342600
 C                  5.63352900    2.32959500    0.39372300
 H                  4.49081500    0.79540800    1.35480600
 C                  4.90395400    3.04381800   -1.79781700
 C                  2.87688400    2.03580100   -2.81131800
 H                  1.05900400    1.12655500   -3.52575800
 C                  0.58826100   -1.74344400   -1.95100900
 H                  6.15911400   -3.13643100   -0.35090300
 C                  5.12073900   -3.77313800    1.45202200
 H                  3.87952500   -4.18599400    3.15842800
 C                  5.79440900    3.14791700   -0.75125800
 H                  6.33299000    2.42279800    1.22839300
 H                  5.01064500    3.67896800   -2.68143300
 H                  2.99733200    2.68663500   -3.68122300
 H                  1.42825700   -1.99694100   -2.61730200
 C                 -0.27484600   -2.82057600   -1.56586100
 H                  5.82242000   -4.58389700    1.66290900
 H                  6.61884000    3.86366600   -0.79792700
 C                 -0.18670700   -4.05955800   -2.25018000
 C                 -1.06372300   -2.71674700   -0.36644200
 H                  0.43415400   -4.11642600   -3.14947900
 C                 -0.86177000   -5.17921500   -1.80132800
 O                 -1.17561300   -1.60692500    0.30410400
 C                 -1.70269400   -3.89941900    0.09708700
 H                 -0.79834300   -6.12431900   -2.34397700
 C                 -1.61522100   -5.08697200   -0.61067200
 H                 -2.27499800   -3.83505100    1.02494100
 H                 -2.13681000   -5.97192800   -0.23472700
 H                  1.12253300    1.79290400    2.56117800
 C                 -0.21586900    2.91441400    1.28279600
 C                 -0.11926300    4.08911100    2.07216300
 C                 -0.75593900    2.97914400   -0.04781200
 C                 -0.55137100    5.31061900    1.59148400
 H                  0.31281100    4.01299500    3.07479600
 C                 -1.13709200    4.26141400   -0.53347500
 C                 -1.05162700    5.38475500    0.27193300
 H                 -0.48657500    6.20847200    2.20904900
 H                 -1.50703200    4.32607500   -1.55809000
 H                 -1.37209000    6.35193200   -0.12613100
 Al                -1.02442900    0.12423800   -0.38609000
 O                 -4.41298700    1.03713900   -1.33277100
 O                 -2.42064300   -0.12399500   -1.58513700
 C                 -3.89996200    2.23078200   -1.90264500
 H                 -3.59609500    2.94696700   -1.12153800
 H                 -3.03639000    2.02188200   -2.54921000
 H                 -4.71716200    2.67026700   -2.49192900
 C                 -3.51900500    0.09150500   -0.86733600
 C                 -4.33569600   -1.16609500   -0.53480200
 C                 -3.82355200    0.79921300    1.53334600
 C                 -5.12266300   -0.02467600    1.48339400
 O                 -5.95534400    0.13094000    2.33957900
 O                 -5.32560600   -0.89061900    0.48575700
 O                 -2.93367300    0.54352600    0.45024700
 C                 -3.10256100    0.57298800    2.85729600
 H                 -2.24762600    1.25868800    2.94304500
 H                 -3.79971700    0.76472800    3.68396200
 H                 -2.73751100   -0.46308600    2.92478100
 C                 -5.06711500   -1.74557700   -1.72796000
 H                 -4.34131500   -2.00485900   -2.51194100
 H                 -5.61246600   -2.65353200   -1.43084200
 H                 -5.78039200   -1.01139500   -2.12730200
 H                 -3.62782000   -1.89655200   -0.12249900
 H                 -4.15966100    1.85051800    1.47614000

102
catA-mesoA-TS1-FM1
 O                  0.15316400    2.65944500   -1.86337900
 C                 -2.53710000    2.66807500   -0.87722700
 N                 -2.10855500    1.43341200   -0.91534000
 C                 -3.12399900    0.42766300   -1.00002000
 C                 -3.30861200   -0.53532900   -0.01096300
 C                 -3.93805200    0.43721600   -2.16854600
 C                 -2.46813800   -0.56651700    1.22534400
 C                 -4.30150200   -1.56141300   -0.22101700
 C                 -4.92044100   -0.50368000   -2.35552700
 H                 -3.74903500    1.20190200   -2.92454200
 C                 -3.03551600   -0.39509800    2.53455400
 C                 -1.11275400   -0.85539500    1.11195100
 C                 -4.49114300   -2.64223600    0.69091200
 C                 -5.12429500   -1.53229800   -1.39828000
 H                 -5.53952700   -0.48272100   -3.25618800
 C                 -4.38705700    0.00784800    2.73906500
 C                 -2.21428600   -0.62125500    3.69103600
 C                 -0.31110400   -1.10877400    2.25388200
 N                 -0.53160700   -0.85502400   -0.19199700
 C                 -5.44546000   -3.61287200    0.46548900
 H                 -3.86415200   -2.70570100    1.57991500
 C                 -6.10747400   -2.54214600   -1.59582200
 C                 -4.89947100    0.17185100    4.00973200
 H                 -5.02076600    0.19810400    1.87131700
 C                 -2.77756100   -0.45375200    4.98717000
 C                 -0.85832800   -1.01031600    3.51091000
 H                  0.73653700   -1.36870000    2.10510700
 C                 -0.22197900   -1.99467700   -0.73163500
 H                 -5.56288700   -4.43116500    1.18055500
 C                 -6.27140000   -3.56165600   -0.68374800
 H                 -6.72713200   -2.49701000   -2.49564500
 C                 -4.09070800   -0.06634800    5.14823700
 H                 -5.93703500    0.49033100    4.13942100
 H                 -2.14232100   -0.63338300    5.85912600
 H                 -0.24445500   -1.20843700    4.39392000
 H                 -0.34045400   -2.90653300   -0.12750900
 C                  0.20411500   -2.18342100   -2.09114100
 H                 -7.02754700   -4.33348000   -0.84777500
 H                 -4.50861700    0.06248800    6.14987200
 C                  0.52216500   -3.48987400   -2.53339700
 C                  0.21004600   -1.09244000   -3.02063600
 H                  0.50515000   -4.30374100   -1.80219400
 C                  0.84108200   -3.74528400   -3.85646600
 O                 -0.05304600    0.13280500   -2.66364800
 C                  0.51430500   -1.38576300   -4.37703600
 H                  1.08494500   -4.75697500   -4.18725400
 C                  0.82826300   -2.67556200   -4.77656800
 H                  0.50282700   -0.55555100   -5.08623400
 H                  1.06823600   -2.86613500   -5.82677700
 Al                -0.09963000    0.99776500   -1.04685800
 H                 -3.61380800    2.82404500   -0.70642200
 C                 -1.77180400    3.85669400   -1.10194300
 C                 -2.39126100    5.11849900   -0.90541000
 C                 -0.45583900    3.78501900   -1.67503700
 C                 -1.75112100    6.29566600   -1.24424400
 H                 -3.39912500    5.14400200   -0.47941100
 C                  0.15921900    5.01285300   -2.05524100
 C                 -0.46766400    6.22685900   -1.83226800
 H                 -2.23308700    7.26129000   -1.07951400
 H                  1.14563200    4.96166800   -2.52136300
 H                  0.04011500    7.15141900   -2.12248300
 O                  1.81760700    0.84498300   -0.67377700
 C                  2.93086900    0.46534000   -1.46642900
 O                  0.26015200    1.70304300    0.68744800
 C                  1.54158800    1.70485400    0.83048700
 C                  2.24949700    3.05684500    0.68945600
 O                  2.02999100    0.91125500    1.81552400
 O                  3.66494100    2.95428100    0.92887600
 C                  3.07040800    1.38106200    2.68719700
 C                  4.12264300    2.22398400    1.96808000
 O                  5.26880400    2.29233200    2.31357100
 C                  3.67005900    0.19079900    3.41165000
 H                  4.43597100    0.54246700    4.11597500
 H                  2.88327500   -0.34056600    3.96663800
 H                  4.13855100   -0.48871300    2.68898300
 C                  1.61764900    4.13357400    1.57127500
 H                  0.57029200    4.28111100    1.27716500
 H                  1.63835200    3.87352900    2.64027800
 H                  2.16547100    5.07694300    1.43211300
 H                  2.60297100    2.05371400    3.43244300
 H                  2.15675900    3.35799700   -0.35874600
 C                  3.78351700   -0.52561500   -0.67451300
 O                  4.40580000   -0.26758700    0.32679400
 O                  3.76700400   -1.75119800   -1.23838600
 C                  4.47644200   -2.79045400   -0.56965100
 C                  3.65338600   -3.28105000    0.62445000
 O                  2.50667600   -2.99182800    0.85701000
 O                  4.39016400   -4.10631400    1.38049900
 C                  3.75446000   -4.65976100    2.53594300
 H                  4.49241900   -5.32411300    3.00124900
 H                  3.46513900   -3.86213000    3.23636700
 H                  2.85353200   -5.22466200    2.25369500
 C                  4.74115400   -3.90152800   -1.58004700
 H                  3.79514500   -4.27876800   -1.99611600
 H                  5.35189900   -3.51160800   -2.40715100
 H                  5.28140000   -4.72809400   -1.09779100
 H                  5.42108700   -2.39313200   -0.16659200
 C                  3.76580900    1.62910600   -1.99784600
 H                  3.10842800    2.31634500   -2.55031300
 H                  4.27066500    2.17302200   -1.18910600
 H                  4.53175200    1.25020100   -2.69401700
 H                  2.51401400   -0.08441300   -2.32170300
102
catA-mesoA-FM1-TS2
 O                  0.91666100   -0.69471300    1.46930600
 C                 -1.56808100   -1.96055300    2.10506700
 N                 -1.77945500   -0.89478300    1.38816900
 C                 -3.10757000   -0.36629300    1.46516600
 C                 -3.95995900   -0.36834600    0.36438800
 C                 -3.52453600    0.19613900    2.70337500
 C                 -3.48726900   -0.98430500   -0.90937900
 C                 -5.24872400    0.26117700    0.47187900
 C                 -4.77179000    0.75794500    2.83542200
 H                 -2.82291300    0.18925800    3.53937900
 C                 -4.12017400   -2.14723200   -1.47069400
 C                 -2.35590000   -0.45358400   -1.52856900
 C                 -6.13703900    0.38420000   -0.63693900
 C                 -5.66208800    0.81787600    1.72988200
 H                 -5.08314100    1.18584500    3.79189200
 C                 -5.21836500   -2.80481700   -0.84261900
 C                 -3.61811400   -2.69577900   -2.69851200
 C                 -1.85266700   -1.01996800   -2.72748300
 N                 -1.69217200    0.64642100   -0.88051800
 C                 -7.36497600    0.99954700   -0.50436700
 H                 -5.83536900   -0.01310800   -1.60674800
 C                 -6.93938200    1.43652600    1.83506800
 C                 -5.80064800   -3.92006100   -1.40904700
 H                 -5.59911200   -2.42014500    0.10398900
 C                 -4.24841600   -3.84063800   -3.26179600
 C                 -2.48355200   -2.09549300   -3.30647500
 H                 -0.94855600   -0.60956700   -3.16525700
 C                 -2.25533900    1.81821600   -0.96974500
 H                 -8.02478500    1.08377600   -1.37163700
 C                 -7.77784800    1.52468900    0.74494500
 H                 -7.24063400    1.85028400    2.80131300
 C                 -5.31925300   -4.44080900   -2.63551300
 H                 -6.63926400   -4.40791000   -0.90577700
 H                 -3.85856300   -4.24266800   -4.20087900
 H                 -2.09612800   -2.51778900   -4.23729300
 H                 -3.05890700    1.94092800   -1.71240800
 C                 -1.97663900    2.96815700   -0.15316300
 H                 -8.75514900    2.00468600    0.83809100
 H                 -5.79258400   -5.32179900   -3.07608400
 C                 -2.54308600    4.21512300   -0.52464800
 C                 -1.28036000    2.84686000    1.10007300
 H                 -3.08834600    4.27905600   -1.47114000
 C                 -2.41855800    5.33269800    0.27960000
 O                 -0.76285300    1.72146800    1.50456900
 C                 -1.20103900    4.00285900    1.92149000
 H                 -2.84737400    6.28934500   -0.02458500
 C                 -1.74372700    5.21060800    1.51355200
 H                 -0.68642300    3.90500500    2.87937800
 H                 -1.65017800    6.08483800    2.16421500
 Al                -0.18734200    0.32587800    0.45554500
 H                 -2.43961800   -2.45982900    2.55910000
 C                 -0.29403600   -2.53017100    2.42603900
 C                 -0.24879700   -3.74795600    3.14979000
 C                  0.91085000   -1.81619300    2.14681300
 C                  0.95184700   -4.27248100    3.59236400
 H                 -1.18939800   -4.26696000    3.35833200
 C                  2.12648100   -2.35302800    2.64310800
 C                  2.13856500   -3.55536000    3.33613000
 H                  0.98065400   -5.21522500    4.14239600
 H                  3.05734700   -1.81639300    2.45343300
 H                  3.09495300   -3.94912100    3.69177600
 O                  2.96641000   -0.24565100   -1.49709600
 C                  3.34449100   -1.28022000   -0.58611400
 H                  2.56525500   -1.39148600    0.17374200
 O                  0.72867000   -0.64244400   -1.41815800
 C                  1.68859500    0.11378800   -1.68186900
 C                  1.74327600    1.24618400   -2.73014300
 O                  1.19321400    1.35994300   -0.26610800
 O                  2.74022600    2.21991800   -2.36887900
 C                  1.94377800    2.50283900   -0.00147200
 C                  2.93859700    2.77063100   -1.15007900
 O                  3.87784000    3.51277300   -1.00490000
 C                  2.67142700    2.45422000    1.34281000
 H                  3.26231900    3.36844600    1.48996200
 H                  1.93377900    2.35765300    2.15156500
 H                  3.34604700    1.58635100    1.38759700
 C                  0.45702800    1.94843500   -3.12010600
 H                 -0.28499200    1.24204700   -3.51300900
 H                  0.02113200    2.48326800   -2.26845600
 H                  0.68755900    2.67603800   -3.91226700
 H                  1.28937900    3.40210700   -0.00255800
 H                  2.17481500    0.77427200   -3.63032900
 C                  4.62161900   -0.83923200    0.12476200
 O                  4.96777500   -1.28017000    1.19583300
 O                  5.32115100    0.05654900   -0.57856800
 C                  6.57007300    0.49132800   -0.03934800
 H                  6.44861200    0.71827400    1.03132700
 C                  7.58813100   -0.64431200   -0.15733800
 O                  7.44596500   -1.64608900   -0.80902400
 O                  8.68994400   -0.35092500    0.55057100
 C                  9.74511600   -1.31362600    0.51013000
 H                 10.55249800   -0.90920100    1.13270700
 H                  9.40317900   -2.28069900    0.90847600
 H                 10.09703600   -1.46519700   -0.52154200
 C                  3.57543100   -2.59353200   -1.33106100
 H                  2.63824700   -2.91322900   -1.80880000
 H                  4.35711900   -2.46988400   -2.09540300
 H                  3.89610900   -3.37098100   -0.62232200
 C                  6.99572700    1.73180400   -0.81741900
 H                  6.20882100    2.49767200   -0.75724800
 H                  7.93181200    2.13007200   -0.40112500
 H                  7.15297300    1.48168800   -1.87753500
102
catA-mesoA-FM2-TS1
 O                 -0.31611300   -1.94507600    2.00485900
 C                  1.73560600   -0.21770200    2.97060300
 N                  1.86126400   -0.31858600    1.66925200
 C                  3.17857800   -0.03416100    1.18161900
 C                  3.42606300    0.89461600    0.17310700
 C                  4.25404000   -0.76911800    1.76163200
 C                  2.31632900    1.64546500   -0.48667200
 C                  4.77825300    1.07333300   -0.29744100
 C                  5.55094300   -0.57294400    1.35819400
 H                  4.01946500   -1.51846500    2.51956800
 C                  2.21404200    3.07705400   -0.41844800
 C                  1.39597100    0.93461100   -1.25146100
 C                  5.10434300    1.93568300   -1.38653000
 C                  5.85250000    0.34621200    0.31918600
 H                  6.36208100   -1.14586400    1.81503400
 C                  3.05040200    3.86569500    0.42405200
 C                  1.22164300    3.74929000   -1.20993700
 C                  0.42898700    1.60536000   -2.04142600
 N                  1.41177900   -0.49012000   -1.16100500
 C                  6.40641900    2.08823100   -1.81676400
 H                  4.30738500    2.47936900   -1.89309800
 C                  7.18579800    0.53359900   -0.14073200
 C                  2.91975300    5.23812800    0.47506600
 H                  3.79842400    3.36804000    1.04320000
 C                  1.12128800    5.16776100   -1.14170600
 C                  0.35798700    2.97838900   -2.03513600
 H                 -0.26698800    1.01873700   -2.63854700
 C                  2.00310200   -1.18392700   -2.09021600
 H                  6.62313900    2.75337100   -2.65656600
 C                  7.46336400    1.38963000   -1.18406400
 H                  7.98869100   -0.02568500    0.34731700
 C                  1.95067100    5.89975600   -0.31952300
 H                  3.56749300    5.82048200    1.13531200
 H                  0.36476900    5.66731000   -1.75315400
 H                 -0.39403000    3.48724400   -2.64298900
 H                  2.35951200   -0.65150100   -2.98705300
 C                  2.29154300   -2.58729800   -2.02455000
 H                  8.49107400    1.52346400   -1.53067600
 H                  1.86056300    6.98795400   -0.27395100
 C                  2.83260200   -3.23093500   -3.16734300
 C                  2.17040200   -3.30839900   -0.78430600
 H                  2.93164700   -2.65501400   -4.09295100
 C                  3.23221100   -4.55351200   -3.12708300
 O                  1.70738800   -2.76114300    0.29746900
 C                  2.61981300   -4.65802900   -0.76766800
 H                  3.63764500   -5.04180800   -4.01546300
 C                  3.12252100   -5.26006800   -1.90833000
 H                  2.53633100   -5.20249900    0.17498600
 H                  3.44383400   -6.30491800   -1.86334100
 Al                 0.49086900   -1.37662500    0.45775100
 H                  2.55157000    0.27920800    3.51786700
 C                  0.67291200   -0.71100700    3.78826400
 C                  0.65531200   -0.38724900    5.17169600
 C                 -0.30485600   -1.61512300    3.25181800
 C                 -0.30127000   -0.91278900    6.01750600
 H                  1.42075100    0.29232400    5.55938500
 C                 -1.26446400   -2.15998800    4.15250800
 C                 -1.26251400   -1.80764500    5.48996100
 H                 -0.31235100   -0.65315000    7.07786900
 H                 -2.00026100   -2.85441100    3.74292400
 H                 -2.01875000   -2.23414100    6.15556100
 O                 -1.05724100   -0.16834400    0.05257300
 C                 -1.83331700    0.71718300    0.80716800
 O                 -0.71675900   -2.35749500   -0.66456500
 C                 -1.82015500   -1.74215500   -0.73463600
 C                 -2.31239700   -1.35740800   -2.13760400
 O                 -2.79343800   -1.99432000    0.17084100
 O                 -3.72126500   -1.07098800   -2.19736700
 H                 -1.83748100   -0.40374000   -2.38647000
 C                 -1.96508100   -2.42442200   -3.17508900
 C                 -4.02945500   -2.56250800   -0.30240200
 C                 -4.60398100   -1.78147400   -1.48291700
 H                 -2.33264600   -2.10017800   -4.15949800
 H                 -0.87816900   -2.57131500   -3.21873700
 H                 -2.42652600   -3.39486300   -2.93377200
 C                 -4.99702800   -2.61681300    0.86547600
 H                 -3.81734200   -3.58911500   -0.65944400
 O                 -5.77374000   -1.78587100   -1.76535000
 H                 -5.93083700   -3.09384800    0.53913600
 H                 -4.55522900   -3.19856900    1.68668200
 H                 -5.22893600   -1.59908500    1.20792500
 C                 -2.77075900    1.51697900   -0.09937300
 O                 -2.78987000    1.50368100   -1.30453700
 O                 -3.62082500    2.26725400    0.64088200
 C                 -4.72883900    2.84867700   -0.04263800
 H                 -4.40282700    3.24751500   -1.01461500
 C                 -5.75181200    1.73923000   -0.31143300
 O                 -5.74985000    0.66725500    0.23987000
 O                 -6.65172400    2.12742700   -1.21636300
 C                 -7.65271400    1.15984100   -1.57510900
 H                 -8.25109300    1.62767900   -2.36609900
 H                 -7.17891000    0.23422800   -1.93188400
 H                 -8.28637700    0.92475200   -0.70662000
 C                 -5.30450100    3.95115700    0.83711000
 H                 -5.62073600    3.54260300    1.80877600
 H                 -4.54454300    4.72654900    1.01373200
 H                 -6.17254700    4.41075800    0.34311200
 C                 -0.99916100    1.69442200    1.64738000
 H                 -1.66676400    2.38855200    2.17625300
 H                 -0.41309700    1.15254800    2.39668400
 H                 -0.31614400    2.27357200    1.00963600
 H                 -2.50344500    0.15614600    1.48810800
102
catA-mesoA-TS2-FM2
 O                 -3.16131300   -1.34535500    0.87224700
 C                 -3.55183400    1.39978900    0.23789800
 N                 -2.27745400    1.19645500    0.48307500
 C                 -1.57609000    2.35540600    0.95050900
 C                 -0.44219000    2.86001600    0.31990700
 C                 -2.07674200    2.97221400    2.13400400
 C                  0.10062800    2.21373800   -0.91027700
 C                  0.24405700    3.98375800    0.90759200
 C                 -1.46221200    4.07273400    2.67742100
 H                 -2.95057400    2.53131100    2.61717800
 C                  0.16773100    2.90951900   -2.16709300
 C                  0.59663900    0.91672300   -0.82142200
 C                  1.46204100    4.50260600    0.37564400
 C                 -0.28501400    4.60590500    2.08915500
 H                 -1.86028500    4.53362500    3.58522100
 C                 -0.41663500    4.19403200   -2.36638200
 C                  0.83218000    2.28904300   -3.27808400
 C                  1.24759500    0.30677200   -1.92407000
 N                  0.39523900    0.20081800    0.40236900
 C                  2.09858500    5.57927200    0.95829400
 H                  1.90043600    4.03369200   -0.50513500
 C                  0.39031500    5.72048000    2.66021500
 C                 -0.33745200    4.83264700   -3.58711000
 H                 -0.94240700    4.67172800   -1.53835300
 C                  0.90618900    2.97980200   -4.52028800
 C                  1.38498400    0.99011400   -3.10982600
 H                  1.62325500   -0.71005300   -1.83264900
 C                  1.36557900    0.17226700    1.26998600
 H                  3.03231500    5.95197300    0.52923400
 C                  1.55616700    6.20416900    2.10765500
 H                 -0.03273900    6.18299900    3.55616500
 C                  0.33637300    4.22538400   -4.67544400
 H                 -0.80117400    5.81387900   -3.71692900
 H                  1.41830300    2.49613700   -5.35683700
 H                  1.89778300    0.51759700   -3.95210200
 H                  2.34653200    0.57055000    0.97264600
 C                  1.25118000   -0.32221400    2.61438700
 H                  2.06699200    7.05969500    2.55652800
 H                  0.39526800    4.74274800   -5.63636700
 C                  2.42663000   -0.43715500    3.39977300
 C                 -0.03673200   -0.57287700    3.20346800
 H                  3.38945600   -0.23960100    2.91933500
 C                  2.36496400   -0.79615000    4.73415500
 O                 -1.14422700   -0.47358000    2.53014300
 C                 -0.06835100   -0.90495000    4.58560300
 H                  3.27536300   -0.89166200    5.32955800
 C                  1.09992700   -1.02152500    5.32069200
 H                 -1.04665700   -1.08029000    5.03754600
 H                  1.03956400   -1.29478900    6.37843700
 Al                -1.44355100   -0.70857800    0.72989300
 H                 -3.88406300    2.44616800    0.15128900
 C                 -4.58939000    0.42515700    0.15509100
 C                 -5.90712500    0.83810900   -0.18376800
 C                 -4.34966900   -0.92426500    0.57891100
 C                 -6.96879200   -0.03980800   -0.11282800
 H                 -6.06654700    1.87457700   -0.49701400
 C                 -5.46918400   -1.79520400    0.68169600
 C                 -6.73435100   -1.36333900    0.33098400
 H                 -7.97685700    0.28023800   -0.38364000
 H                 -5.28350600   -2.81874100    1.01039700
 H                 -7.57333300   -2.06212300    0.39564200
 O                  0.62355800   -3.34223500   -0.75453300
 C                  1.74484300   -3.24081800    0.12734000
 H                  1.59930800   -2.39940300    0.82079500
 O                 -0.71073400   -2.54379000    0.88322300
 C                 -0.60733700   -3.00878400   -0.28565500
 C                 -1.60052100   -3.97509500   -0.95713100
 O                 -1.20145000   -1.37470200   -1.09108900
 O                 -2.92768000   -3.50116400   -1.14640600
 H                 -1.16201100   -4.22250900   -1.93676400
 C                 -1.72146900   -5.24066200   -0.11394600
 C                 -2.10418800   -1.40841600   -2.16520300
 C                 -3.20839400   -2.44971000   -1.95460300
 H                 -2.40855600   -5.94023400   -0.61056800
 H                 -0.74357600   -5.72713200    0.00519100
 H                 -2.12332200   -4.98851300    0.87802200
 C                 -1.40788000   -1.62215300   -3.51527000
 H                 -2.64698000   -0.44764700   -2.21392600
 O                 -4.30032400   -2.34817800   -2.44494800
 H                 -2.15694300   -1.68634600   -4.31889600
 H                 -0.73612500   -0.77819900   -3.72083200
 H                 -0.80315800   -2.54204600   -3.51738500
 C                  2.96304100   -2.89456400   -0.71611500
 O                  2.95620100   -2.53240000   -1.86382900
 O                  4.08802200   -2.99863400    0.02474600
 C                  5.29173600   -2.50586300   -0.56230400
 H                  5.34909200   -2.82597400   -1.61371800
 C                  5.25540500   -0.97445200   -0.55357100
 O                  4.46606400   -0.30327000    0.06351200
 O                  6.23819900   -0.48080700   -1.31141600
 C                  6.32889900    0.94665300   -1.39619100
 H                  7.18172900    1.15814000   -2.05188400
 H                  5.40438900    1.36442000   -1.82104600
 H                  6.49153600    1.38524400   -0.40056300
 C                  6.46556300   -3.05479100    0.23955800
 H                  6.40080400   -2.73417900    1.29020500
 H                  6.45824600   -4.15394300    0.20765700
 H                  7.41168700   -2.69364300   -0.18723700
 C                  1.90822700   -4.52386900    0.94105300
 H                  2.78750800   -4.44583700    1.59396700
 H                  1.02045700   -4.67113100    1.57104700
 H                  2.03234700   -5.39509500    0.27942500
102
catA-mesoA-FF-TS1
 O                 -0.21018300   -1.54552700   -1.13736600
 C                 -1.28967600   -1.82949300    1.48029000
 N                 -1.38817700   -0.59666100    1.06589200
 C                 -2.47055100    0.19009900    1.57507300
 C                 -3.65524400    0.24720800    0.83973500
 C                 -2.31256000    0.92169000    2.77921100
 C                 -3.80281500   -0.55701700   -0.41951500
 C                 -4.70734200    1.11920600    1.29220200
 C                 -3.33014400    1.71914100    3.24636700
 H                 -1.36874000    0.84203500    3.31943000
 C                 -4.75529700   -1.63074300   -0.51929500
 C                 -2.98686100   -0.28270000   -1.51666500
 C                 -5.91383000    1.31071200    0.55689500
 C                 -4.54224700    1.85243800    2.51696400
 H                 -3.20824900    2.27756400    4.17814300
 C                 -5.57354900   -2.03558100    0.57569900
 C                 -4.88416000   -2.34779300   -1.75824400
 C                 -3.10805200   -1.00272700   -2.73164700
 N                 -1.97095700    0.70794300   -1.36899900
 C                 -6.90238300    2.15843500    1.01274400
 H                 -6.05058700    0.77920600   -0.38540000
 C                 -5.58606400    2.71069900    2.96365800
 C                 -6.47579600   -3.07185600    0.44952600
 H                 -5.47795000   -1.51604400    1.52987400
 C                 -5.83180100   -3.40524500   -1.85672600
 C                 -4.04786000   -1.99872900   -2.85359900
 H                 -2.43441600   -0.75489500   -3.55373000
 C                 -2.21834500    1.92563700   -1.75814500
 H                 -7.81527700    2.29040100    0.42634900
 C                 -6.74402800    2.86175100    2.23214800
 H                 -5.44630600    3.25820600    3.89980400
 C                 -6.61455400   -3.76160000   -0.77993100
 H                 -7.08787300   -3.36449800    1.30651300
 H                 -5.92154600   -3.93821800   -2.80731200
 H                 -4.14751800   -2.55021300   -3.79217400
 H                 -3.12716100    2.10547400   -2.35513700
 C                 -1.45180200    3.08016700   -1.39061200
 H                 -7.53608400    3.52725700    2.58431200
 H                 -7.33556600   -4.57803900   -0.86848100
 C                 -1.73110500    4.32694000   -2.00399500
 C                 -0.53713200    3.01237000   -0.28314600
 H                 -2.44495400    4.35348100   -2.83323900
 C                 -1.12324700    5.49164000   -1.57270800
 O                 -0.26594200    1.89379700    0.32333200
 C                  0.03971800    4.23219500    0.16323700
 H                 -1.33490200    6.44555700   -2.05987000
 C                 -0.23659400    5.42989000   -0.47503900
 H                  0.72311600    4.18678200    1.01341900
 H                  0.23999000    6.34764300   -0.11785700
 H                 -1.90625400   -2.13663800    2.34059200
 C                 -0.51320600   -2.85288800    0.84941300
 C                 -0.35698000   -4.11052600    1.48691600
 C                 -0.07374400   -2.67260900   -0.50799900
 C                  0.23593000   -5.17505000    0.83548300
 H                 -0.71884600   -4.22570100    2.51343300
 C                  0.48556100   -3.80288500   -1.16644600
 C                  0.64999500   -5.00774500   -0.50521900
 H                  0.36709300   -6.13504500    1.33855700
 H                  0.79525800   -3.68087000   -2.20635800
 H                  1.10577600   -5.84943900   -1.03473800
 Al                -0.23174500    0.19037300   -0.43719300
 O                  1.60380200   -0.06947100    0.15501300
 O                  0.84102500    0.77848700   -1.90189600
 C                  2.37183200    0.27835900    1.26859300
 H                  2.86911400    1.25166000    1.08406400
 C                  2.04943500    0.56817900   -1.55471900
 C                  2.77413000   -0.62693200   -2.18913500
 C                  4.07040200    1.83414300   -1.95538600
 C                  4.88934500    0.54824500   -2.06075000
 O                  6.08607600    0.55232300   -2.19450400
 O                  4.20195900   -0.59530900   -2.00167600
 O                  2.81635200    1.64378000   -1.26974200
 C                  2.44960800   -0.76045000   -3.67554400
 H                  2.71795400    0.14458500   -4.24360300
 H                  3.01112900   -1.61072600   -4.08932700
 H                  1.37366000   -0.93880100   -3.79838100
 H                  2.44801200   -1.52024700   -1.64763600
 H                  3.83687800    2.15211800   -2.98994400
 C                  4.83145300    2.93709500   -1.24254500
 H                  5.74888400    3.16309900   -1.80220500
 H                  4.20568700    3.83890900   -1.18359600
 H                  5.11874000    2.61015500   -0.23365700
 C                  3.52086200   -0.71796000    1.43158100
 O                  3.77116000   -1.63370600    0.69270900
 O                  4.28414600   -0.40753500    2.51058000
 C                  6.45072000   -0.34764500    1.49963500
 O                  6.20953000    0.72345100    1.00073300
 O                  7.51993800   -1.09302100    1.21766800
 C                  8.39465200   -0.58710500    0.19545700
 H                  9.16597400   -1.35391100    0.05497400
 H                  7.83322800   -0.41520800   -0.73416200
 H                  8.85288100    0.36033100    0.51713300
 C                  1.55867400    0.41211900    2.56069000
 H                  2.21986700    0.72087100    3.38203500
 H                  0.78039000    1.17191600    2.41719700
 H                  1.09046200   -0.54604600    2.83343700
 C                  5.57278100   -1.01706200    2.56359300
 H                  5.49419700   -2.08515100    2.31309800
 C                  6.13375000   -0.82170000    3.96599700
 H                  7.13504600   -1.27081600    4.03563900
 H                  6.20472100    0.24991200    4.20635200
 H                  5.47663700   -1.30453800    4.70430600
102
catA-mesoA-FF-TS2
 O                 -0.88096000    0.68323000   -0.09194000
 C                  0.76812900    1.28832100    2.16884700
 N                  1.33315900    0.40353500    1.39810100
 C                  2.76194800    0.34850400    1.36333000
 C                  3.42850700    1.06286300    0.36662200
 C                  3.46156700   -0.46557300    2.28902400
 C                  2.65290400    1.91114100   -0.60140000
 C                  4.85760500    0.92668200    0.26132300
 C                  4.83084300   -0.56523100    2.22539500
 H                  2.89117000   -1.02131600    3.03497000
 C                  2.79258500    3.34315800   -0.62606600
 C                  1.75009600    1.31324700   -1.48186200
 C                  5.61377700    1.54927700   -0.77480300
 C                  5.56290800    0.11321000    1.21337700
 H                  5.37038800   -1.19054300    2.94132700
 C                  3.62987500    4.04807000    0.28742300
 C                  2.05002800    4.10988300   -1.58875000
 C                  1.00792900    2.07609700   -2.41744400
 N                  1.53880800   -0.09555300   -1.37506600
 C                  6.98268300    1.39455300   -0.85350300
 H                  5.09566900    2.15379400   -1.52005600
 C                  6.97624700   -0.01741100    1.10851200
 C                  3.74290700    5.42239900    0.23961300
 H                  4.18617800    3.48613000    1.03853600
 C                  2.19677600    5.52528400   -1.61605700
 C                  1.16923100    3.43975700   -2.48092900
 H                  0.30577900    1.55789300   -3.07271700
 C                  2.28595700   -0.88910200   -2.09178200
 H                  7.53693000    1.87969100   -1.66110500
 C                  7.67588400    0.60998500    0.10056000
 H                  7.49807400   -0.63708200    1.84288700
 C                  3.02614100    6.17180700   -0.72535700
 H                  4.38981800    5.93779300    0.95414600
 H                  1.62892100    6.09404400   -2.35751800
 H                  0.60366700    4.02841600   -3.20796500
 H                  2.87712800   -0.44293800   -2.90786800
 C                  2.49154500   -2.28367600   -1.84045300
 H                  8.76064600    0.49783600    0.02958000
 H                  3.12700600    7.25956900   -0.75560900
 C                  3.21294500   -3.06464800   -2.78044100
 C                  2.15977800   -2.83389800   -0.55388600
 H                  3.47212000   -2.61645100   -3.74471400
 C                  3.58971000   -4.36206100   -2.49171900
 O                  1.51468000   -2.14479400    0.34167200
 C                  2.60234200   -4.15451800   -0.26639500
 H                  4.13364400   -4.96144400   -3.22470100
 C                  3.28154400   -4.89495400   -1.21875000
 H                  2.36374500   -4.56766500    0.71481300
 H                  3.59080900   -5.91604300   -0.97651200
 H                  1.39593600    1.81114600    2.90840400
 C                 -0.59530600    1.71020300    2.06573700
 C                 -1.13196800    2.55934900    3.06737300
 C                 -1.34140000    1.44407800    0.86420900
 C                 -2.38436900    3.12642700    2.93042000
 H                 -0.52920400    2.75939400    3.95877500
 C                 -2.60263900    2.08363200    0.73526900
 C                 -3.11347000    2.88098600    1.74681000
 H                 -2.79718400    3.76514000    3.71404700
 H                 -3.18821700    1.92217600   -0.17038800
 H                 -4.10669200    3.31338300    1.60950800
 Al                 0.29577400   -0.76399300    0.08396300
 O                 -2.93682100   -2.16001400   -0.47215500
 O                 -0.77703900   -1.87843800   -1.09693500
 C                 -3.35312900   -1.06205600   -1.29364200
 H                 -2.66693300   -0.21451600   -1.13509600
 C                 -1.63219000   -2.44497500   -0.34135800
 C                 -1.55629400   -3.91611100    0.10465400
 C                 -0.77315800   -2.36962700    2.39301200
 C                 -0.11160900   -3.71180700    2.05868400
 O                  0.66144500   -4.26327600    2.79706500
 O                 -0.40467800   -4.27347600    0.86095300
 O                 -0.99799200   -1.60272600    1.24039900
 C                 -1.56548400   -4.82334000   -1.12067800
 H                 -0.67295200   -4.63409600   -1.73407900
 H                 -1.55713000   -5.87379400   -0.79674400
 H                 -2.46563600   -4.64273100   -1.72511500
 H                 -2.45977200   -4.09602400    0.70707900
 C                 -2.05075400   -2.53984900    3.22278500
 H                 -2.85562100   -3.01697600    2.64385100
 H                 -1.84949900   -3.14452400    4.12033100
 H                 -2.41142400   -1.54799800    3.53298400
 H                 -0.02430400   -1.85950100    3.02412700
 C                 -4.73857700   -0.67151600   -0.78311800
 O                 -5.27075600   -1.07136200    0.21632400
 O                 -5.32334900    0.19912600   -1.64155300
 C                 -6.67476600    0.56522200   -1.36193500
 H                 -7.24021200   -0.32882300   -1.05965000
 C                 -6.73510900    1.55673400   -0.19996200
 O                 -5.84104900    2.28861200    0.13867500
 O                 -7.95487700    1.54275000    0.35261000
 C                 -8.18075100    2.45534300    1.43055400
 H                 -9.22594200    2.31774200    1.73248300
 H                 -7.50848600    2.23077700    2.27191600
 H                 -8.00843500    3.49288600    1.10703700
 C                 -3.36609500   -1.46040700   -2.77020800
 H                 -2.35341000   -1.75023300   -3.07907000
 H                 -4.05196500   -2.30501100   -2.94241200
 H                 -3.69655400   -0.61140900   -3.38349300
 C                 -7.25699600    1.17856000   -2.63091900
 H                 -6.68444700    2.07190300   -2.92224900
 H                 -7.21601500    0.44963100   -3.45333000
 H                 -8.30522900    1.46467000   -2.46279000
102
catA-mesoA-TSalfa
 O                  0.87856600   -0.79717400    0.21054000
 C                 -0.96098600   -1.28832600    2.32039100
 N                 -1.45886500   -0.50836800    1.40589500
 C                 -2.87367100   -0.31069700    1.41182400
 C                 -3.65071500   -0.89977700    0.41261000
 C                 -3.45982500    0.50434500    2.41502600
 C                 -3.00143900   -1.75805900   -0.63354300
 C                 -5.06428400   -0.63191500    0.38594400
 C                 -4.81512200    0.73359100    2.42276000
 H                 -2.80872300    0.95759500    3.16456400
 C                 -3.26357700   -3.16828900   -0.73371100
 C                 -2.07785000   -1.18751900   -1.50906200
 C                 -5.91994700   -1.12659000   -0.64224100
 C                 -5.65055200    0.18496700    1.41286400
 H                 -5.26197700    1.36154200    3.19788200
 C                 -4.12921700   -3.85356600    0.16786400
 C                 -2.61305300   -3.93496500   -1.76113300
 C                 -1.42334900   -1.94946200   -2.50822700
 N                 -1.71833700    0.17873600   -1.30103800
 C                 -7.27135000   -0.84807500   -0.64415700
 H                 -5.49449200   -1.73286300   -1.44277600
 C                 -7.04940900    0.44588200    1.38529800
 C                 -4.35509100   -5.20939100    0.04901800
 H                 -4.61532400   -3.29192100    0.96631500
 C                 -2.87659800   -5.33016500   -1.86098600
 C                 -1.70192000   -3.28962200   -2.64149300
 H                 -0.69965100   -1.45201300   -3.15643100
 C                 -2.50626000    1.12303800   -1.74133900
 H                 -7.90293700   -1.23757900   -1.44667600
 C                 -7.84745300   -0.05984200    0.38224700
 H                 -7.47944200    1.06611600    2.17643700
 C                 -3.73011000   -5.95710700   -0.97914400
 H                 -5.02046500   -5.71185900    0.75567000
 H                 -2.37897800   -5.89994800   -2.65045300
 H                 -1.20831200   -3.88000800   -3.41771200
 H                 -3.27788200    0.83842200   -2.47348200
 C                 -2.52801600    2.48378200   -1.29439600
 H                 -8.91969500    0.15071100    0.37121600
 H                 -3.92053800   -7.02976100   -1.06499200
 C                 -3.35463100    3.40696900   -1.99146200
 C                 -1.89085600    2.88445600   -0.06614900
 H                 -3.84553600    3.07499400   -2.91125900
 C                 -3.54542900    4.69273800   -1.52739200
 O                 -1.14662400    2.07074700    0.63533900
 C                 -2.13267400    4.20263600    0.40273700
 H                 -4.17384200    5.39668000   -2.07658300
 C                 -2.92685100    5.07848300   -0.31641100
 H                 -1.64321300    4.51183700    1.32751000
 H                 -3.07600900    6.09321200    0.06357200
 H                 -1.63518100   -1.68294100    3.09813400
 C                  0.39737000   -1.74045200    2.36149000
 C                  0.84359300   -2.52121600    3.45691800
 C                  1.26007300   -1.51208200    1.24247400
 C                  2.11725400   -3.06026200    3.47479500
 H                  0.15810100   -2.69120200    4.29295800
 C                  2.54543800   -2.10404700    1.27062400
 C                  2.96383100   -2.84330600    2.36720000
 H                  2.46073500   -3.64965700    4.32751100
 H                  3.22197000   -1.95643000    0.42937900
 H                  3.97813700   -3.24852800    2.35703000
 Al                -0.28658200    0.58445800   -0.00643200
 O                  3.03889800    1.86771000   -1.28898000
 O                  0.76591900    1.49021400   -1.19695100
 C                  3.31663600    0.52133300   -1.61649600
 H                  2.64209400   -0.15353800   -1.06295600
 C                  1.80096500    2.17431100   -0.68498500
 C                  1.74600400    3.72313200   -0.85033900
 C                  2.16317200    2.81252100    1.69135400
 C                  1.29260500    4.05312400    1.48524800
 O                  0.84754200    4.70898800    2.39213900
 O                  1.00378400    4.35687100    0.20791000
 O                  1.82048200    1.82302300    0.72480800
 C                  1.13277800    4.15276900   -2.16637400
 H                  0.10013100    3.78901900   -2.24856400
 H                  1.13851500    5.25011100   -2.24151400
 H                  1.71975100    3.73393000   -2.99585200
 H                  2.78469700    4.08052500   -0.79498300
 C                  3.66246700    3.10850000    1.77704100
 H                  4.06248500    3.55380300    0.85632900
 H                  3.85250600    3.79395700    2.61754000
 H                  4.20911800    2.16956400    1.94320100
 H                  1.83579000    2.39343200    2.65349000
 C                  4.73620700    0.22279800   -1.13560900
 O                  5.39581100    0.89133600   -0.38337700
 O                  5.19358800   -0.94031800   -1.66960600
 C                  6.53812500   -1.29727200   -1.36034100
 H                  7.18706900   -0.41526100   -1.46774200
 C                  6.65291100   -1.77088000    0.08879300
 O                  5.75803100   -2.24191300    0.74344100
 O                  7.91755400   -1.65136200    0.51454100
 C                  8.18995000   -2.10100800    1.84397200
 H                  9.25880400   -1.92332000    2.01333700
 H                  7.58901900   -1.53704300    2.57266100
 H                  7.95889600   -3.17185000    1.94981900
 C                  3.13459400    0.28763500   -3.11835200
 H                  2.09238900    0.51544200   -3.38036000
 H                  3.79594100    0.95230800   -3.69688600
 H                  3.35711000   -0.75421200   -3.38766600
 C                  6.95396700   -2.40233100   -2.32594500
 H                  6.30208900   -3.28071200   -2.20623600
 H                  6.87326900   -2.04301600   -3.36216100
 H                  7.99494200   -2.69976600   -2.13334000
102
catB-mesoA-FM1-TS1
 O                 -0.21034800    2.47987500   -2.00243400
 C                 -2.90672900    2.27181300   -1.03925600
 N                 -2.34641200    1.09523200   -0.95922000
 C                 -3.25466000   -0.01158500   -0.93197500
 C                 -3.33914600   -0.89111900    0.14579100
 C                 -4.07432000   -0.19213800   -2.08288800
 C                 -2.47670500   -0.73352800    1.35734900
 C                 -4.23230400   -2.02106100    0.04940000
 C                 -4.96448300   -1.23411600   -2.16462900
 H                 -3.96426100    0.51058200   -2.91111900
 C                 -3.02179100   -0.50715000    2.66743300
 C                 -1.10172300   -0.88482400    1.22070800
 C                 -4.30955400   -3.02548700    1.05991500
 C                 -5.06381200   -2.18080100   -1.11138900
 H                 -5.58896500   -1.35743900   -3.05330100
 C                 -4.40294900   -0.23538500    2.88867000
 C                 -2.14634800   -0.53833100    3.80624900
 C                 -0.24076000   -0.93514500    2.34517300
 N                 -0.55974500   -0.93829000   -0.09841400
 C                 -5.16881300   -4.09847800    0.94221200
 H                 -3.67046100   -2.94564700    1.93867700
 C                 -5.94805500   -3.29256400   -1.19700700
 C                 -4.89337600   -0.01581000    4.15963300
 H                 -5.07852100   -0.19355800    2.03278200
 C                 -2.68756700   -0.31891800    5.10419200
 C                 -0.75950600   -0.78562800    3.60927500
 H                  0.82614900   -1.07459700    2.17008700
 C                 -0.24813800   -2.09915200   -0.58687000
 H                 -5.20072600   -4.85374000    1.73166800
 C                 -6.00621300   -4.23301500   -0.19196200
 H                 -6.57695400   -3.39034100   -2.08617700
 C                 -4.03047500   -0.06342700    5.28222400
 H                 -5.95569800    0.19880500    4.30183200
 H                 -2.01147100   -0.35033000    5.96325700
 H                 -0.10218000   -0.82876700    4.48205400
 H                 -0.33090300   -2.97721800    0.07208300
 C                  0.13878100   -2.36265600   -1.94525400
 H                 -6.68677900   -5.08446400   -0.27063500
 H                 -4.43098200    0.10752600    6.28467000
 C                  0.47684200   -3.68503800   -2.32032300
 C                  0.09367300   -1.32745600   -2.93484100
 H                  0.49554600   -4.45796900   -1.54582700
 C                  0.77403700   -4.00752000   -3.63388900
 O                 -0.19659700   -0.09325200   -2.64073800
 C                  0.37759900   -1.68983200   -4.27912600
 H                  1.03725800   -5.03013700   -3.91176000
 C                  0.71502800   -2.99284800   -4.61217000
 H                  0.32776700   -0.90259900   -5.03416300
 H                  0.93758000   -3.23720600   -5.65507900
 Al                -0.26604800    0.86238000   -1.07743100
 H                 -3.99543800    2.32685600   -0.88071500
 C                 -2.27708100    3.51269000   -1.38240800
 C                 -3.03956700    4.70727900   -1.31737500
 C                 -0.95430400    3.53738500   -1.93950600
 C                 -2.53505200    5.91109600   -1.77419500
 H                 -4.04989600    4.65894800   -0.89920300
 C                 -0.47940200    4.78220300   -2.44381600
 C                 -1.24534300    5.93228300   -2.35016800
 H                 -3.12823600    6.82543700   -1.71084100
 H                  0.51217700    4.79717700   -2.90162000
 H                 -0.84396200    6.87439800   -2.73517900
 O                  1.61509500    0.95096900   -0.64582900
 C                  2.87984300    0.59295500   -1.10558900
 O                 -0.11380700    1.78757700    0.63840000
 C                  1.11232900    2.03722000    0.83771000
 C                  1.67522900    3.38986100    0.41235600
 O                  1.69403200    1.47924100    1.90706500
 O                  3.10983000    3.43291200    0.53366600
 C                  2.82471100    2.09423100    2.55874900
 C                  3.71392900    2.90418700    1.61296300
 O                  4.88378600    3.08055500    1.81487000
 C                  3.60002100    1.01454500    3.29218000
 H                  4.41077500    1.48060700    3.86796200
 H                  2.92674800    0.48323200    3.98012500
 H                  4.04651500    0.29560200    2.59097200
 C                  1.02014400    4.54092200    1.17561300
 H                 -0.05719500    4.55807900    0.96166300
 H                  1.15335000    4.45632600    2.26525300
 H                  1.46264500    5.49105700    0.84306800
 H                  2.42006600    2.81625400    3.29324500
 H                  1.47605400    3.49600600   -0.65754700
 C                  3.26265200   -0.81414300   -0.63036900
 O                  2.62515800   -1.51900600    0.11203400
 O                  4.46715900   -1.17896700   -1.12784400
 C                  4.99092000   -2.43183000   -0.70049300
 C                  5.40376800   -2.34455700    0.77077000
 O                  5.45826500   -1.33617900    1.42574000
 O                  5.72362600   -3.56286700    1.23233900
 C                  6.14933100   -3.63696200    2.59536900
 H                  6.39588900   -4.68923500    2.78179900
 H                  7.03059800   -3.00041400    2.76449100
 H                  5.34478000   -3.30875300    3.27049100
 C                  6.16826200   -2.77631300   -1.60595100
 H                  5.82842700   -2.83592500   -2.65002400
 H                  6.94811900   -2.00310100   -1.53562200
 H                  6.59668000   -3.74507600   -1.31378600
 C                  3.05278300    0.78099100   -2.61949900
 H                  2.39961600    0.10466700   -3.18638900
 H                  2.78141000    1.81321900   -2.88146600
 H                  4.09585500    0.59822200   -2.91296400
 H                  3.63305000    1.24308100   -0.61923000
 H                  4.20745200   -3.20302100   -0.76958300
102
catB-mesoA-FM1-TS2
 O                 -0.51562700   -1.60879500    1.97527900
 C                  0.96281500    0.66121500    2.84333500
 N                  1.41639100    0.24210800    1.69332800
 C                  2.77072800    0.62138800    1.41377800
 C                  3.10075800    1.46260800    0.35651300
 C                  3.78498700    0.07574500    2.24981800
 C                  2.01492800    2.02597100   -0.49524800
 C                  4.48743800    1.73014100    0.07767100
 C                  5.11017800    0.36025500    2.02585400
 H                  3.48673400   -0.59291000    3.05924900
 C                  1.76152900    3.44024100   -0.56410800
 C                  1.21024500    1.14899800   -1.21843700
 C                  4.90913100    2.50382700   -1.04370000
 C                  5.50119500    1.18146800    0.93456800
 H                  5.88091300   -0.06367400    2.67477000
 C                  2.47616500    4.38862500    0.22429300
 C                  0.73478900    3.92795300   -1.44017800
 C                  0.18993800    1.64169800   -2.07086800
 N                  1.41899800   -0.26206100   -1.03654700
 C                  6.24674800    2.73765500   -1.28890300
 H                  4.15846800    2.91221900   -1.72091100
 C                  6.87127300    1.45036400    0.65955700
 C                  2.20572800    5.73872100    0.13517800
 H                  3.24520600    4.03624700    0.91249000
 C                  0.48858600    5.32736000   -1.51724600
 C                 -0.02333500    2.99379700   -2.19551700
 H                 -0.42786800    0.93321600   -2.61242500
 C                  2.34405100   -0.83634200   -1.75059600
 H                  6.54204500    3.33049600   -2.15835700
 C                  7.24089300    2.21447600   -0.42607400
 H                  7.62948200    1.02888400    1.32518800
 C                  1.20810100    6.21733400   -0.74944800
 H                  2.76432800    6.44520600    0.75432800
 H                 -0.29260200    5.68416400   -2.19404000
 H                 -0.80210100    3.36446300   -2.86734900
 H                  2.77632500   -0.26401000   -2.58662900
 C                  2.91120800   -2.13659400   -1.51760800
 H                  8.29663600    2.41106600   -0.62846900
 H                  1.00675600    7.28950400   -0.81413400
 C                  3.77989400   -2.68411300   -2.49672800
 C                  2.74281400   -2.80902200   -0.25708800
 H                  3.90903300   -2.14423100   -3.43980000
 C                  4.45462400   -3.87122000   -2.27972000
 O                  1.97947400   -2.33892700    0.68854300
 C                  3.47673700   -4.00754000   -0.05008800
 H                  5.10946500   -4.28892200   -3.04677300
 C                  4.29679800   -4.52596400   -1.03910300
 H                  3.35897500   -4.50928300    0.91241200
 H                  4.83491100   -5.45961600   -0.85160400
 Al                 0.48580400   -1.28376700    0.48264300
 H                  1.55012400    1.42553100    3.37682200
 C                 -0.18269900    0.16509200    3.54297500
 C                 -0.57336700    0.77186300    4.76276000
 C                 -0.81845900   -1.03741800    3.10530100
 C                 -1.56733700    0.21944400    5.54990200
 H                 -0.06560100    1.68840600    5.07813400
 C                 -1.80367900   -1.60929800    3.95294200
 C                 -2.17158300   -0.98665200    5.13590700
 H                 -1.86965100    0.69698100    6.48381600
 H                 -2.26573100   -2.54684900    3.63787200
 H                 -2.94383300   -1.44344700    5.76140300
 O                 -3.05447600   -1.76938500   -0.30582000
 C                 -3.52425200   -1.00282100    0.80766100
 O                 -1.29391200   -0.38264700   -0.56508900
 C                 -1.93872500   -1.38571800   -0.94255800
 C                 -1.99130900   -2.00631200   -2.34989900
 O                 -0.42374800   -2.59010100   -0.47787900
 O                 -2.29564000   -3.40768700   -2.28154800
 C                 -0.50180900   -3.97200700   -0.60675400
 C                 -1.61643100   -4.36304800   -1.59551200
 O                 -1.91815300   -5.51357100   -1.77552100
 C                 -0.71171500   -4.70997300    0.72022800
 H                 -0.78313700   -5.79152500    0.54042900
 H                  0.13198800   -4.50122200    1.39250900
 H                 -1.63610100   -4.36698400    1.20792500
 C                 -0.82554900   -1.76799900   -3.29228900
 H                 -0.71784400   -0.70373800   -3.53838800
 H                  0.11637900   -2.13294500   -2.86628500
 H                 -1.02849800   -2.30713000   -4.22944200
 H                  0.42578800   -4.36901300   -1.07191600
 H                 -2.90455300   -1.57902800   -2.79972900
 C                 -3.91176400    0.42054800    0.41813300
 O                 -3.95524300    1.32874300    1.20687600
 O                 -4.27264100    0.52969700   -0.87727600
 C                 -4.79767100    1.79115000   -1.28247000
 C                 -6.21492500    1.94500100   -0.72184600
 O                 -6.85464700    1.07349300   -0.19460900
 O                 -6.65678700    3.19607700   -0.92229800
 C                 -7.97732200    3.48499300   -0.45544200
 H                 -8.16343900    4.53846000   -0.69706400
 H                 -8.71714000    2.84097400   -0.95420800
 H                 -8.04736900    3.32316200    0.63048700
 C                 -4.73872800   -1.73294800    1.36983600
 H                 -5.53672000   -1.78894600    0.61541400
 H                 -4.45368700   -2.75209200    1.66894500
 H                 -5.11979200   -1.19309900    2.24808500
 H                 -4.18672200    2.60011600   -0.85290000
 H                 -2.73809900   -0.91386300    1.56159900
 C                 -4.77457500    1.84410000   -2.80524200
 H                 -3.74034700    1.74455800   -3.16598000
 H                 -5.37544100    1.02623400   -3.23089600
 H                 -5.18153800    2.80386200   -3.15290300
102
catB-mesoA-FM2-TS1
 O                  0.18521500   -2.81847800    1.33307100
 C                  1.49186500   -0.79318500    2.82659400
 N                  1.74269300   -0.61737100    1.54922600
 C                  3.00406200    0.00552300    1.27449600
 C                  3.12373700    1.16996700    0.52399400
 C                  4.16303400   -0.64866100    1.78512900
 C                  1.92624600    1.86085300   -0.03605700
 C                  4.44165000    1.67715000    0.22702400
 C                  5.42018200   -0.14932100    1.55351700
 H                  4.03006700   -1.57664900    2.34420700
 C                  1.58183500    3.20300000    0.34085700
 C                  1.18049900    1.21836500   -1.02236000
 C                  4.65714800    2.80875900   -0.61463100
 C                  5.59883300    1.01775000    0.76463100
 H                  6.29886300   -0.66305800    1.95211100
 C                  2.22272800    3.88705300    1.41523200
 C                  0.54019500    3.88791700   -0.37244200
 C                  0.18335200    1.91448600   -1.74704000
 N                  1.43274500   -0.16541600   -1.27219800
 C                  5.92910100    3.26948500   -0.88618000
 H                  3.79986900    3.31468600   -1.05784500
 C                  6.89648500    1.52443400    0.47502600
 C                  1.85414300    5.16956000    1.76393900
 H                  3.01014900    3.37867300    1.97398100
 C                  0.18702200    5.21277800    0.01149500
 C                 -0.11708900    3.22085000   -1.43922300
 H                 -0.36517500    1.39133600   -2.52837400
 C                  2.04843000   -0.49324800   -2.37266600
 H                  6.06156500    4.13586100   -1.53926000
 C                  7.06363800    2.62994500   -0.33018700
 H                  7.76321000    1.01010700    0.89915300
 C                  0.82802700    5.84349700    1.05507200
 H                  2.35380800    5.66942800    2.59777200
 H                 -0.61616600    5.71602400   -0.53302200
 H                 -0.90694300    3.73996400   -1.98622700
 H                  2.24870200    0.30256000   -3.10865500
 C                  2.56300400   -1.79330900   -2.68765100
 H                  8.06543400    3.00822900   -0.54840000
 H                  0.54360000    6.85840700    1.34381800
 C                  3.12502000   -2.02269600   -3.96947500
 C                  2.65251500   -2.80787500   -1.67252900
 H                  3.05986800   -1.22754500   -4.71900100
 C                  3.74873700   -3.21750900   -4.27716300
 O                  2.17292800   -2.63672200   -0.47862900
 C                  3.32910400   -4.01272100   -2.00883600
 H                  4.16983100   -3.38814200   -5.27001000
 C                  3.84833100   -4.21069800   -3.27692300
 H                  3.40596600   -4.77808200   -1.23407500
 H                  4.34845800   -5.15599100   -3.50780200
 Al                 0.72693500   -1.61579900    0.03959200
 H                  2.10017300   -0.21593600    3.54023100
 C                  0.57702900   -1.71939400    3.40956300
 C                  0.35859500   -1.70182300    4.81386600
 C                  0.01810600   -2.77391700    2.60742300
 C                 -0.39608300   -2.67905800    5.43108800
 H                  0.80573000   -0.89537000    5.40340900
 C                 -0.71882200   -3.79231100    3.28083400
 C                 -0.92725600   -3.73173100    4.64606200
 H                 -0.56787800   -2.65444100    6.50894800
 H                 -1.12316300   -4.60350300    2.67293900
 H                 -1.51274800   -4.51746300    5.13276300
 O                 -1.09641600   -0.71932300    0.02264000
 C                 -1.86749000    0.18770100    0.78647200
 O                 -0.38221200   -2.43392900   -1.29662800
 C                 -1.59185700   -2.14035300   -1.04428300
 C                 -2.41712000   -1.53015000   -2.17717900
 O                 -2.27909400   -2.96887500   -0.21496500
 O                 -3.77697900   -1.26268400   -1.76778500
 H                 -2.00166300   -0.53870200   -2.37969000
 C                 -2.37493800   -2.38007400   -3.44541600
 C                 -3.63544900   -3.33008900   -0.50946900
 C                 -4.44787900   -2.13322500   -0.99672800
 H                 -2.97440600   -1.89211800   -4.22787500
 H                 -1.33433400   -2.46471300   -3.78702000
 H                 -2.76380200   -3.39801300   -3.29220500
 C                 -4.23352200   -3.98766500    0.71936900
 H                 -3.62545200   -4.06235900   -1.34004400
 O                 -5.60829100   -1.95711900   -0.73177200
 H                 -5.26171500   -4.30757700    0.50363800
 H                 -3.62997600   -4.86169100    1.00118600
 H                 -4.25756700   -3.28635300    1.56511300
 C                 -2.87344300    0.93168700   -0.12023900
 O                 -2.62720700    1.35498000   -1.22320100
 O                 -4.07843200    1.06896800    0.45964400
 C                 -5.09347900    1.73437900   -0.29420600
 C                 -4.85243000    3.24299300   -0.23749300
 O                 -4.01041700    3.79753400    0.41909600
 O                 -5.73211500    3.87935800   -1.03029700
 C                 -5.63660500    5.30357000   -1.07003800
 H                 -6.43091800    5.64546300   -1.74484500
 H                 -5.77580100    5.73386100   -0.06672300
 H                 -4.65262000    5.61752400   -1.45018000
 C                 -2.51932000   -0.41985200    2.02823600
 H                 -3.03883800    0.35971400    2.60185500
 H                 -3.25489000   -1.19105500    1.76414000
 H                 -1.75631900   -0.87410500    2.66970800
 H                 -1.17811600    0.99133500    1.11419500
 H                 -5.01426800    1.42769000   -1.34835000
 C                 -6.44456400    1.32239200    0.27808400
 H                 -6.56331400    0.23541100    0.16788100
 H                 -6.51506300    1.59130800    1.34315300
 H                 -7.25005500    1.82911100   -0.27142100
102
catB-mesoA-FM2-TS2
 O                  0.42180600    2.25460800   -1.69609400
 C                 -2.36217700    1.77529200   -2.03497100
 N                 -1.83370200    0.75088500   -1.40205300
 C                 -2.54706900   -0.47780200   -1.58050800
 C                 -3.02248800   -1.24314200   -0.51803400
 C                 -2.73733400   -0.91868400   -2.92327600
 C                 -2.81938600   -0.81057500    0.89564700
 C                 -3.66322700   -2.50553000   -0.79375400
 C                 -3.39052700   -2.09308800   -3.20286100
 H                 -2.32633000   -0.30923900   -3.73015100
 C                 -3.92406200   -0.51985400    1.76928000
 C                 -1.52194700   -0.74299200    1.39318300
 C                 -4.09332500   -3.39068700    0.23957000
 C                 -3.86522800   -2.92264000   -2.15313700
 H                 -3.52750600   -2.41355300   -4.23894400
 C                 -5.27089900   -0.46070400    1.30787300
 C                 -3.67362600   -0.26454300    3.15981300
 C                 -1.28398500   -0.49279500    2.76847400
 N                 -0.43601000   -0.89315800    0.47511200
 C                 -4.70392500   -4.59307600   -0.05282200
 H                 -3.93158900   -3.11335500    1.28101300
 C                 -4.50743600   -4.16364100   -2.42149500
 C                 -6.30861200   -0.17519300    2.17127800
 H                 -5.47701400   -0.63741000    0.25132400
 C                 -4.76766000    0.01509000    4.02611800
 C                 -2.33301700   -0.28689100    3.63282100
 H                 -0.25648100   -0.45377200    3.12391000
 C                  0.08073200   -2.08122700    0.32304500
 H                 -5.01892500   -5.25094200    0.76124900
 C                 -4.92434500   -4.98406900   -1.39603400
 H                 -4.65617700   -4.45838100   -3.46390500
 C                 -6.05899700    0.05887200    3.54612300
 H                 -7.33226300   -0.12683500    1.79139300
 H                 -4.56248700    0.20382300    5.08352700
 H                 -2.14332000   -0.10628700    4.69429800
 H                 -0.24867800   -2.87860800    1.00923200
 C                  1.00837300   -2.46829500   -0.69478100
 H                 -5.41441500   -5.93612900   -1.61434500
 H                 -6.89017500    0.27979400    4.22037100
 C                  1.55968300   -3.77589200   -0.66227800
 C                  1.27748200   -1.60316900   -1.81125700
 H                  1.32391500   -4.42096000    0.18996000
 C                  2.36895100   -4.23875500   -1.68176600
 O                  0.77105800   -0.41463000   -1.90651600
 C                  2.09353900   -2.11785300   -2.85713700
 H                  2.78717700   -5.24709700   -1.64939200
 C                  2.62745600   -3.39063800   -2.78453600
 H                  2.29426400   -1.46049000   -3.70485600
 H                  3.26099800   -3.75112300   -3.60046900
 Al                 0.12996400    0.76958900   -0.65507000
 H                 -3.39747600    1.66146000   -2.39281700
 C                 -1.73123700    3.00086600   -2.39571100
 C                 -2.49949400    4.01920700   -3.02515400
 C                 -0.30746400    3.14551100   -2.28349500
 C                 -1.89956200    5.15216900   -3.53293400
 H                 -3.58257500    3.88369000   -3.10534700
 C                  0.28775200    4.30519900   -2.85334900
 C                 -0.49219800    5.28070100   -3.44415200
 H                 -2.49547200    5.93565000   -4.00513100
 H                  1.37046600    4.40849700   -2.77012900
 H                 -0.01075800    6.17492600   -3.85035800
 O                  2.11659600    1.20476800    2.39687900
 C                  2.50573400   -0.16107000    2.52615700
 O                  1.91075900    0.91411100    0.17084900
 C                  1.80929400    1.68291300    1.16547400
 C                  2.13859700    3.18878800    1.19023100
 O                 -0.10571700    1.78316800    0.99303900
 O                  1.30276300    4.05585700    0.42762900
 H                  2.07628600    3.48496600    2.24925300
 C                  3.55925300    3.39452600    0.67921500
 C                 -0.76657700    2.99082800    1.25435400
 C                 -0.02323800    4.19307000    0.66036900
 H                  3.82668900    4.45671800    0.77403000
 H                  4.26526300    2.77857400    1.25178000
 H                  3.61218200    3.10083900   -0.37907400
 C                 -1.02130600    3.20873500    2.75163600
 H                 -1.74464200    2.99381000    0.74088600
 O                 -0.58181700    5.21551000    0.36444600
 H                 -1.51840400    4.17724300    2.91160000
 H                 -1.66689000    2.40818600    3.13745100
 H                 -0.08108300    3.19522700    3.32469000
 C                  3.90813000   -0.37309300    1.95000900
 O                  4.76190800    0.46996800    1.85860600
 O                  4.09194200   -1.67120000    1.65265200
 C                  5.39134900   -2.05303800    1.19192400
 C                  5.63247300   -1.50133000   -0.21642800
 O                  4.79028900   -1.07529800   -0.95770700
 O                  6.93836300   -1.59863800   -0.51903400
 C                  7.31940700   -1.14344500   -1.82009300
 H                  8.40305400   -1.29654500   -1.89258400
 H                  6.79797400   -1.71549900   -2.60226600
 H                  7.07361400   -0.07830600   -1.94407600
 C                  5.45967200   -3.57495100    1.21935200
 H                  6.45151600   -3.90873400    0.88359900
 H                  5.28910300   -3.94195700    2.24224800
 H                  4.69247100   -4.00213700    0.55645800
 C                  2.51042900   -0.48763100    4.01748400
 H                  3.21906900    0.16709300    4.54604500
 H                  1.51044600   -0.33235400    4.44759700
 H                  2.80513900   -1.53529200    4.17427400
 H                  6.15508300   -1.61096400    1.85058300
 H                  1.81504000   -0.81187700    1.97680200
102
catB-mesoA-FF-TS1
 O                  0.20147900   -0.59835500   -1.81700400
 C                 -0.44625700   -1.91450200    0.62140900
 N                 -0.82213000   -0.66194900    0.65167700
 C                 -1.96178600   -0.33044900    1.45037500
 C                 -3.22039200   -0.35536000    0.84813300
 C                 -1.79350800    0.06551700    2.80063300
 C                 -3.36559200   -0.78101900   -0.58568500
 C                 -4.36017000    0.07410100    1.61566200
 C                 -2.88101700    0.43319100    3.55610200
 H                 -0.78583300    0.08005400    3.21904200
 C                 -4.07220700   -1.98347600   -0.94009500
 C                 -2.79224800   -0.01879700   -1.60496400
 C                 -5.67159700    0.15768800    1.06244300
 C                 -4.18445700    0.45819300    2.98943100
 H                 -2.75126900    0.73159100    4.59969500
 C                 -4.61662800   -2.86843500    0.03612200
 C                 -4.22543400   -2.33277200   -2.32581000
 C                 -2.93450700   -0.37622900   -2.96929900
 N                 -1.99629300    1.10926600   -1.24029500
 C                 -6.74446800    0.57443800    1.82354200
 H                 -5.82527800   -0.10995100    0.01654700
 C                 -5.31386400    0.87544000    3.74824000
 C                 -5.28631000   -4.01679800   -0.33333200
 H                 -4.49432200   -2.63099700    1.09355000
 C                 -4.93079800   -3.51953200   -2.67225100
 C                 -3.65018600   -1.49617300   -3.32058900
 H                 -2.45352100    0.24829400   -3.72414800
 C                 -2.54402400    2.29240300   -1.24014400
 H                 -7.73831000    0.63203200    1.37222900
 C                 -6.56951100    0.93103300    3.18303800
 H                 -5.16317600    1.16057800    4.79308100
 C                 -5.45386300   -4.34546300   -1.70102800
 H                 -5.68981700   -4.67974000    0.43634300
 H                 -5.04253600   -3.76917400   -3.73099300
 H                 -3.76511600   -1.76879100   -4.37294600
 H                 -3.53118400    2.40685800   -1.71669100
 C                 -2.01197100    3.44174000   -0.57228100
 H                 -7.42770900    1.25628800    3.77634200
 H                 -5.99002600   -5.25558400   -1.98123400
 C                 -2.61631800    4.70933200   -0.76913300
 C                 -1.00792600    3.27072900    0.44580400
 H                 -3.38992600    4.80616900   -1.53732600
 C                 -2.24797700    5.80518600   -0.01196200
 O                 -0.44170700    2.12559200    0.67336600
 C                 -0.68550000    4.40805800    1.23809000
 H                 -2.70905600    6.78061800   -0.17945300
 C                 -1.27771000    5.63656500    1.00201800
 H                  0.05988700    4.27939700    2.02518000
 H                 -0.99098000    6.49467800    1.61734600
 H                 -0.86432000   -2.59459500    1.38044400
 C                  0.38494300   -2.50546100   -0.37856000
 C                  0.82680400   -3.84496700   -0.22204100
 C                  0.59186500   -1.81868100   -1.62571300
 C                  1.45970600   -4.51211100   -1.25221000
 H                  0.66100200   -4.34077600    0.73821900
 C                  1.20839100   -2.54988100   -2.67988300
 C                  1.63966400   -3.84946700   -2.48889800
 H                  1.79810900   -5.54271900   -1.12510900
 H                  1.34292600   -2.03940600   -3.63563300
 H                  2.12742600   -4.37727600   -3.31383800
 Al                -0.10355400    0.78056400   -0.59111700
 O                  1.76769900    0.81391100   -0.05379000
 O                  0.80637300    1.98528500   -1.74361400
 C                  2.47365600    0.45680500    1.10626800
 C                  2.01112300    2.01494200   -1.29803600
 C                  3.10780700    1.38715200   -2.16826700
 C                  3.62926500    3.78425800   -0.97509400
 C                  4.75734400    2.75396900   -1.04363400
 O                  5.87775800    2.96186100   -0.65956700
 O                  4.41213500    1.56853600   -1.57212600
 O                  2.37452100    3.16696600   -0.65842600
 C                  3.07510600    1.87207600   -3.61476300
 H                  3.19458600    2.96178100   -3.71127300
 H                  3.88321500    1.38239400   -4.17793800
 H                  2.10921700    1.59633700   -4.05925600
 H                  2.95045200    0.30442500   -2.14137100
 H                  3.55102900    4.23506600   -1.98310900
 C                  3.88960700    4.88786700    0.03192900
 H                  4.82252500    5.40855300   -0.22273800
 H                  3.05498900    5.60298100    0.01739300
 H                  3.98876300    4.47871200    1.04682700
 C                  3.51950100   -0.61722700    0.78400200
 O                  3.64668500   -1.18532800   -0.26858100
 O                  4.27299300   -0.89147900    1.87365400
 C                  4.41606000   -3.29547000    1.83103800
 O                  3.26118300   -3.41151800    2.15103900
 O                  5.21978200   -4.31841900    1.50466500
 C                  4.63211300   -5.62117500    1.52024800
 H                  5.43525700   -6.32225700    1.26260100
 H                  4.22380700   -5.85511900    2.51494000
 H                  3.81954900   -5.68288500    0.78111400
 C                  5.19048000   -1.97667100    1.76324300
 C                  6.20614900   -1.85014800    2.89276100
 H                  6.93280500   -2.67276100    2.83751800
 H                  6.74279000   -0.89436900    2.80512000
 H                  5.70315700   -1.88217600    3.87121200
 C                  3.03644600    1.62713800    1.91832100
 H                  3.36619600    1.26400700    2.90115800
 H                  3.90301200    2.09480800    1.43176500
 H                  2.24911100    2.38042400    2.05131900
 H                  1.74895100   -0.06782900    1.75845900
 H                  5.68873100   -1.93995400    0.78244900
102
catB-mesoA-FF-TS2
 O                 -0.69547700    0.33249400    1.63866900
 C                  1.57873100   -1.09446200    2.56766600
 N                  1.43011900   -1.22331600    1.28029000
 C                  2.61916800   -1.38479500    0.50077900
 C                  3.22709100   -0.24175500   -0.02131200
 C                  3.12768100   -2.68221900    0.24302200
 C                  2.65423500    1.12001200    0.25905900
 C                  4.37384600   -0.40458300   -0.87677700
 C                  4.25061700   -2.84406100   -0.53316300
 H                  2.60600200   -3.54175900    0.66710300
 C                  3.37452900    2.10142600    1.02521800
 C                  1.38462100    1.44874600   -0.21693600
 C                  5.01045200    0.69503200   -1.52373500
 C                  4.89601700   -1.72155200   -1.11938200
 H                  4.64853100   -3.84396900   -0.72475600
 C                  4.63856200    1.83107800    1.62624400
 C                  2.79896100    3.40436300    1.21905300
 C                  0.81414600    2.73098400   -0.02071600
 N                  0.63881200    0.42079400   -0.87148200
 C                  6.10652800    0.50777300   -2.34071200
 H                  4.61775400    1.70069800   -1.37071500
 C                  6.03411000   -1.87798900   -1.95961300
 C                  5.30250700    2.79335600    2.35920800
 H                  5.08234400    0.84185900    1.50553400
 C                  3.51588200    4.37592700    1.97256300
 C                  1.51919900    3.68998700    0.66809400
 H                 -0.17897800    2.92705500   -0.42983200
 C                  0.74610800    0.31646700   -2.16321000
 H                  6.57275700    1.36872500   -2.82663700
 C                  6.63184000   -0.78964900   -2.55726800
 H                  6.42201300   -2.88613500   -2.12942100
 C                  4.74168500    4.08280500    2.53040500
 H                  6.26847500    2.55803500    2.81336400
 H                  3.06789700    5.36420000    2.10845700
 H                  1.09164500    4.68517100    0.81711100
 H                  1.20848900    1.15175700   -2.71198400
 C                  0.44050600   -0.85881400   -2.92711200
 H                  7.50319700   -0.92432200   -3.20292600
 H                  5.27858000    4.83793600    3.10994800
 C                  0.55132300   -0.81094700   -4.33917500
 C                  0.27011400   -2.12120900   -2.26238900
 H                  0.69598400    0.16284900   -4.81723100
 C                  0.49976200   -1.96078200   -5.10600000
 O                  0.13249400   -2.21987800   -0.97125200
 C                  0.28897800   -3.28945500   -3.07250900
 H                  0.57606600   -1.91133400   -6.19397900
 C                  0.38390000   -3.20617300   -4.45224100
 H                  0.20845200   -4.25604300   -2.57121000
 H                  0.37372300   -4.12588100   -5.04445300
 H                  2.56074800   -1.33790900    3.00471700
 C                  0.59660500   -0.55142500    3.45655200
 C                  0.80945900   -0.61186000    4.85652400
 C                 -0.47229800    0.24293500    2.91725900
 C                 -0.00834400    0.07165800    5.73645800
 H                  1.64381400   -1.21173400    5.23281300
 C                 -1.25277600    0.98557100    3.84687200
 C                 -1.03719600    0.88325100    5.21142400
 H                  0.15137200    0.00734400    6.81443800
 H                 -2.03784300    1.63369100    3.45593300
 H                 -1.67409200    1.45203100    5.89517900
 Al                -0.35290100   -0.91955100    0.27815200
 O                 -3.77136500   -0.67682900    0.89667000
 O                 -2.05181200   -0.55037300   -0.57890600
 C                 -3.72364800    0.73728100    1.07121200
 C                 -2.89382200   -1.26658800    0.05960900
 C                 -3.58485600   -2.49518800   -0.54933500
 C                 -1.67975200   -3.48828800    1.37903700
 C                 -3.13315800   -3.99168600    1.34457800
 O                 -3.52816900   -4.88048100    2.05269600
 O                 -3.98994900   -3.41899800    0.47184500
 O                 -1.62440800   -2.10169300    1.13378000
 C                 -2.86962100   -3.18095000   -1.69537000
 H                 -1.90607800   -3.60540500   -1.39463200
 H                 -3.51247300   -3.98492800   -2.08312900
 H                 -2.68138200   -2.46036400   -2.50272000
 H                 -4.53742600   -2.08946000   -0.92244300
 H                 -1.15192400   -4.03429000    0.56992800
 C                 -1.02747900   -3.84948200    2.71002600
 H                 -1.10700500   -4.93029700    2.88945200
 H                  0.03332400   -3.56290000    2.69540300
 H                 -1.52413100   -3.32173200    3.53723900
 C                 -4.14669600    1.42717500   -0.22323900
 O                 -4.65437200    0.90409400   -1.18005700
 O                 -3.89660400    2.75428700   -0.13696800
 C                 -4.21118000    3.54227600   -1.28396400
 C                 -3.12714100    3.35286100   -2.34822200
 O                 -1.99401300    3.00046900   -2.13875800
 O                 -3.60260900    3.68768300   -3.55465700
 C                 -2.68840800    3.59643400   -4.65048200
 H                 -3.24385700    3.91950500   -5.53909800
 H                 -1.81571200    4.24641100   -4.48626500
 H                 -2.33914200    2.56055100   -4.77427200
 C                 -4.30022100    4.99837800   -0.84131600
 H                 -4.53743200    5.63959600   -1.70248100
 H                 -5.09180300    5.11286400   -0.08640600
 H                 -3.34579800    5.32601100   -0.40250300
 C                 -4.67078500    1.07636400    2.21813000
 H                 -5.69429700    0.74555700    1.98501500
 H                 -4.34032900    0.56473200    3.13298300
 H                 -4.67570400    2.16119900    2.39558700
 H                 -5.16262200    3.20162600   -1.71784500
 H                 -2.69637200    1.05531200    1.29371100
102
catB-mesoA-TSalfa
 O                 -0.84589100   -0.17928000    1.98650500
 C                  1.81469400   -0.56273200    2.94289700
 N                  1.75793100   -0.66085000    1.64933600
 C                  3.00314900   -0.77945100    0.95983300
 C                  3.43808300    0.25292600    0.12676800
 C                  3.76804200   -1.96582000    1.11711000
 C                  2.60557400    1.49015800   -0.02204300
 C                  4.66079600    0.08041900   -0.61129000
 C                  4.95850900   -2.12409100    0.44801300
 H                  3.38029300   -2.75441500    1.76467400
 C                  3.05343300    2.77851200    0.43099300
 C                  1.32811700    1.38274100   -0.57050600
 C                  5.13517700    1.04882800   -1.54501500
 C                  5.43363300   -1.11843500   -0.43558000
 H                  5.54219300   -3.03975700    0.57333600
 C                  4.30881900    2.97153300    1.07813400
 C                  2.19793600    3.92093400    0.25627100
 C                  0.47656800    2.50387100   -0.72339700
 N                  0.84070700    0.07418900   -0.87172300
 C                  6.30790600    0.85302100   -2.24485000
 H                  4.55522600    1.95776100   -1.70823800
 C                  6.64364900   -1.28421300   -1.16656400
 C                  4.70639100    4.22139900    1.50605600
 H                  4.96084700    2.11194300    1.23801400
 C                  2.64466700    5.19725100    0.70119600
 C                  0.91632500    3.74807200   -0.33453500
 H                 -0.52097500    2.37884400   -1.14590800
 C                  1.24482100   -0.53780000   -1.95016300
 H                  6.64584300    1.61019900   -2.95700200
 C                  7.07717900   -0.32080900   -2.05110600
 H                  7.22126700   -2.20057600   -1.01768000
 C                  3.87164800    5.34930900    1.31024600
 H                  5.67260700    4.34254800    2.00245100
 H                  1.98671900    6.05856000    0.55684700
 H                  0.26247300    4.61373300   -0.46561500
 H                  1.77027800    0.06531800   -2.70627900
 C                  1.14068700   -1.94334400   -2.21992500
 H                  8.00622500   -0.46182900   -2.60890800
 H                  4.19995700    6.33482600    1.64989700
 C                  1.50508900   -2.39921300   -3.51559000
 C                  0.82804400   -2.90239300   -1.19298300
 H                  1.75851200   -1.65485600   -4.27633700
 C                  1.54320500   -3.74518600   -3.82174100
 O                  0.52237800   -2.55070000    0.03417500
 C                  0.89739000   -4.27638300   -1.53034300
 H                  1.81348300   -4.08144400   -4.82465000
 C                  1.23477700   -4.68113800   -2.81081400
 H                  0.63620500   -5.00361700   -0.76053800
 H                  1.25615600   -5.75005900   -3.04055100
 H                  2.80285500   -0.60032800    3.43063700
 C                  0.69160000   -0.35390300    3.81400500
 C                  0.89876400   -0.28872500    5.21280500
 C                 -0.61049200   -0.12757600    3.27420100
 C                 -0.14493900   -0.00868600    6.07842300
 H                  1.90726200   -0.45948600    5.60177200
 C                 -1.65854300    0.17841800    4.17575200
 C                 -1.42695300    0.22920200    5.54316900
 H                  0.02168000    0.03510200    7.15650900
 H                 -2.65106900    0.36082100    3.76208600
 H                 -2.25765700    0.45833100    6.21666900
 Al                -0.11709400   -0.92713300    0.51959700
 O                 -3.93689800   -0.98655800    0.00383000
 O                 -1.66561000   -0.94508600   -0.42344800
 C                 -3.89238800    0.30651000    0.55298300
 C                 -2.72880800   -1.71956400   -0.16807000
 C                 -3.10789700   -2.69844600   -1.31462000
 C                 -2.79185700   -3.82096500    1.14039700
 C                 -2.30072700   -4.58946200   -0.08806400
 O                 -1.86913400   -5.71308200   -0.03163400
 O                 -2.33536700   -3.91597200   -1.24888200
 O                 -2.44843900   -2.44735700    1.04383600
 C                 -2.92116600   -2.09632900   -2.69011200
 H                 -1.86228800   -1.85863400   -2.85870900
 H                 -3.25929900   -2.80626200   -3.45964800
 H                 -3.50834200   -1.16995500   -2.75890300
 H                 -4.16650700   -2.96098300   -1.17036100
 C                 -4.26620000   -4.07965700    1.47114400
 H                 -4.94595100   -3.72278000    0.68473700
 H                 -4.43012900   -5.15867100    1.61667600
 H                 -4.52421700   -3.55551400    2.40360100
 H                 -2.18367700   -4.20960600    1.97020500
 C                 -4.21995100    1.32039600   -0.54442300
 O                 -4.39684400    1.08575200   -1.71156300
 O                 -4.30766500    2.57531800   -0.03187100
 C                 -4.67850700    3.60567300   -0.94242300
 C                 -3.55022600    3.87462400   -1.93882500
 O                 -2.38275400    3.63656100   -1.75854100
 O                 -4.03483800    4.47717300   -3.03249800
 C                 -3.08693900    4.82224800   -4.04545900
 H                 -3.65982800    5.29825600   -4.85037800
 H                 -2.32919500    5.51691200   -3.65241300
 H                 -2.57837900    3.92142900   -4.41966700
 C                 -4.88070900    0.39098500    1.72026800
 H                 -4.59637900   -0.35101500    2.47994300
 H                 -4.87531500    1.39272600    2.17216600
 H                 -5.90242800    0.15801100    1.38146800
 C                 -4.99361100    4.85306000   -0.12341700
 H                 -5.29609100    5.67504100   -0.78822700
 H                 -5.81503000    4.64263900    0.57684000
 H                 -4.11076500    5.16470000    0.45479100
 H                 -5.55588700    3.28638200   -1.52536200
 H                 -2.87895600    0.54631000    0.91189200
102
catA-mesoB-FM1-TS1
 O                 -0.35219900    2.88406600   -1.65418800
 C                 -2.73460600    2.61984200   -0.08311000
 N                 -2.31842400    1.42388400   -0.41374800
 C                 -3.32004700    0.40092300   -0.41384700
 C                 -3.26021800   -0.70904600    0.42669900
 C                 -4.39010200    0.55306000   -1.34161400
 C                 -2.14691000   -0.88956400    1.40880900
 C                 -4.26970500   -1.73189500    0.29612700
 C                 -5.38364600   -0.38967100   -1.44018700
 H                 -4.39277800    1.43253600   -1.98863800
 C                 -2.38182500   -0.93333000    2.82629700
 C                 -0.85335200   -1.08095800    0.93643800
 C                 -4.23173900   -2.94499800    1.04642000
 C                 -5.34846500   -1.55968900   -0.63686300
 H                 -6.20008300   -0.25778200   -2.15501700
 C                 -3.65015600   -0.63793800    3.40436300
 C                 -1.29720000   -1.26767900    3.70608600
 C                  0.21183000   -1.43207400    1.80236900
 N                 -0.61166200   -0.86889300   -0.45926000
 C                 -5.20699500   -3.91008600    0.90065300
 H                 -3.41191000   -3.11299700    1.74445900
 C                 -6.34445100   -2.56932100   -0.75563500
 C                 -3.83835900   -0.67730300    4.77077800
 H                 -4.48056800   -0.36591200    2.75096100
 C                 -1.52895900   -1.31093100    5.10952400
 C                 -0.01639100   -1.54332400    3.15343400
 H                  1.20566600   -1.59800600    1.38636800
 C                 -0.67182000   -1.90240800   -1.24533400
 H                 -5.14797000   -4.83049900    1.48720800
 C                 -6.28167700   -3.72104000   -0.00221700
 H                 -7.16073100   -2.41495400   -1.46663700
 C                 -2.77034100   -1.02280600    5.63492200
 H                 -4.81837900   -0.43633900    5.19062700
 H                 -0.69504300   -1.56900100    5.76812900
 H                  0.80166200   -1.82022700    3.82347700
 H                 -0.79212500   -2.89582500   -0.78452300
 C                 -0.65137100   -1.87038300   -2.68111800
 H                 -7.05114900   -4.49040200   -0.10392400
 H                 -2.93205700   -1.05296100    6.71536000
 C                 -0.68090400   -3.09110500   -3.39994300
 C                 -0.69113900   -0.62210200   -3.38609100
 H                 -0.66129800   -4.02927900   -2.83671300
 C                 -0.73959200   -3.10964100   -4.78215900
 O                 -0.65801600    0.52431500   -2.77489900
 C                 -0.77203600   -0.67054200   -4.80414500
 H                 -0.75891200   -4.05541400   -5.32724600
 C                 -0.78836900   -1.88190100   -5.47724200
 H                 -0.81562500    0.28051100   -5.33876200
 H                 -0.84366200   -1.88487400   -6.56980600
 Al                -0.37958000    1.12472300   -1.06054600
 H                 -3.74042600    2.69919400    0.35811800
 C                 -2.05517200    3.86143800   -0.28859100
 C                 -2.62180700    5.04864600    0.24412900
 C                 -0.90760400    3.93900100   -1.14940500
 C                 -2.08599200    6.29088000   -0.03733500
 H                 -3.50182100    4.96285200    0.88908000
 C                 -0.40372000    5.23531300   -1.45416500
 C                 -0.97104600    6.37107700   -0.90166800
 H                 -2.52215700    7.19672200    0.38802400
 H                  0.45209400    5.29828300   -2.12957200
 H                 -0.54801900    7.35078300   -1.14242900
 O                  1.61856800    1.01368500   -1.15942300
 C                  2.38753200    0.10321300   -1.92791600
 H                  1.76425500   -0.77874000   -2.13117300
 O                  0.36416500    1.56183300    0.61513800
 C                  1.64779300    1.61530100    0.43961000
 C                  2.25663100    3.03807400    0.34321200
 O                  2.36285600    0.75326800    1.21133800
 O                  2.62385800    3.44380400    1.68350400
 C                  3.40127400    3.29487700   -0.62504500
 H                  1.42247200    3.69952900    0.09414400
 C                  3.52605900    1.19602700    1.93673100
 C                  3.35999300    2.62597400    2.45293200
 H                  3.01736000    3.26831300   -1.65278600
 H                  3.79935600    4.30200800   -0.42887400
 H                  4.21303400    2.56075800   -0.54268600
 H                  4.39136700    1.18374900    1.25281600
 C                  3.75516300    0.21705600    3.07488900
 O                  3.85073400    3.01540500    3.47894100
 H                  3.87192500   -0.79884400    2.67535100
 H                  4.65697100    0.50874900    3.62997900
 H                  2.90247000    0.23364400    3.76937900
 C                  3.64669200   -0.44505500   -1.25311800
 O                  4.54231300    0.18933500   -0.75189800
 O                  3.69844300   -1.78328900   -1.43050900
 C                  4.87310600   -2.47872700   -1.01779000
 H                  5.73574000   -1.79461300   -1.06330300
 C                  4.71749600   -2.89569900    0.44613200
 O                  3.75290300   -2.68309400    1.13576300
 O                  5.81852900   -3.53459500    0.86295300
 C                  5.83043000   -3.98116900    2.22317300
 H                  4.96222800   -4.62377500    2.42999200
 H                  6.76351800   -4.54279800    2.35053100
 H                  5.80782300   -3.12287000    2.91125800
 C                  2.79804500    0.72990900   -3.26705400
 H                  1.89816200    1.10314200   -3.77504200
 H                  3.49640800    1.56410900   -3.11138500
 H                  3.28217400   -0.02094900   -3.91193700
 C                  5.07233700   -3.66811600   -1.95101500
 H                  5.19492200   -3.31422800   -2.98483500
 H                  5.96937800   -4.23028300   -1.65796100
 H                  4.20162800   -4.34015300   -1.91435200
102
catA-mesoB-FM1-TS2
 O                 -1.27458500    0.39390400   -1.33912500
 C                  0.67124900   -1.45539300   -2.29466400
 N                  1.25063900   -0.58573000   -1.50669100
 C                  2.64605500   -0.39380400   -1.76402500
 C                  3.62520300   -0.65314300   -0.81226700
 C                  2.99943800    0.09867200   -3.05344100
 C                  3.27233800   -1.14645900    0.55119000
 C                  5.00330000   -0.36686500   -1.13124900
 C                  4.31048500    0.32953300   -3.38793300
 H                  2.19844700    0.31048700   -3.76400000
 C                  3.73272400   -2.41798400    1.03807300
 C                  2.56067300   -0.30697900    1.40370400
 C                  6.05883900   -0.51206900   -0.18273100
 C                  5.34643900    0.11284600   -2.44096500
 H                  4.56727500    0.70616200   -4.38146400
 C                  4.35471500   -3.38083000    0.19129200
 C                  3.55361000   -2.75113500    2.42290900
 C                  2.43955400   -0.62049800    2.78217200
 N                  1.95934900    0.86809800    0.85136300
 C                  7.36726400   -0.22627300   -0.51523300
 H                  5.82612000   -0.84801500    0.82738900
 C                  6.70656100    0.38762300   -2.75580000
 C                  4.77412800   -4.59909100    0.68457800
 H                  4.48827400   -3.14831400   -0.86631800
 C                  4.00824100   -4.01154900    2.90259700
 C                  2.93498400   -1.80264500    3.28104700
 H                  1.95507400    0.09459700    3.44581100
 C                  2.54418600    2.01360700    1.06557600
 H                  8.15305300   -0.34247800    0.23554000
 C                  7.70110600    0.21929500   -1.81716900
 H                  6.94647500    0.74607300   -3.76058100
 C                  4.60559000   -4.91916700    2.05469100
 H                  5.23899300   -5.32514200    0.01273200
 H                  3.86872800   -4.24964800    3.96070600
 H                  2.84241100   -2.03037500    4.34632200
 H                  3.38603100    2.03722900    1.77674200
 C                  2.25452200    3.24680500    0.39618100
 H                  8.74177400    0.43708100   -2.06979800
 H                  4.94638800   -5.88586100    2.43368700
 C                  2.92674700    4.42544400    0.81246900
 C                  1.43039800    3.27077600   -0.78178200
 H                  3.55825200    4.37847300    1.70511700
 C                  2.80017300    5.61097400    0.11381600
 O                  0.79329900    2.22217900   -1.20811600
 C                  1.35383100    4.49408600   -1.50228500
 H                  3.31250900    6.51455100    0.44978200
 C                  2.00972100    5.62915900   -1.05721900
 H                  0.74228500    4.50668500   -2.40663000
 H                  1.91337400    6.55906300   -1.62529100
 Al                 0.19889100    0.74405800   -0.28339700
 H                  1.32603600   -2.11470400   -2.88589100
 C                 -0.72717600   -1.59185200   -2.55117500
 C                 -1.18300500   -2.65139200   -3.37909400
 C                 -1.63982900   -0.57139900   -2.12487200
 C                 -2.50472900   -2.73143500   -3.77486800
 H                 -0.46220800   -3.40877500   -3.70276000
 C                 -2.98234800   -0.65599300   -2.58368200
 C                 -3.40136200   -1.71674600   -3.36908000
 H                 -2.85016800   -3.55674300   -4.40091100
 H                 -3.68512000    0.11781500   -2.27217000
 H                 -4.45281000   -1.76082800   -3.66240200
 O                 -2.48803200   -0.43246600    1.87102600
 C                 -3.09806300   -1.32278000    0.92461500
 H                 -2.57068600   -1.24625900   -0.03365400
 O                 -0.38687600   -0.73991200    1.07471700
 C                 -1.18342400   -0.16343400    1.85609200
 C                 -0.81894600    0.52332400    3.17264400
 O                 -0.81674900    1.64831800    0.97919000
 O                 -1.72522300    1.57628500    3.51068200
 C                 -0.86235100   -0.46051700    4.33891900
 H                  0.18540000    0.93877000    3.04573900
 C                 -1.90161100    2.49552800    1.18468300
 C                 -2.21529700    2.55250300    2.68997500
 H                 -0.18217400   -1.30644800    4.15974800
 H                 -0.56049000    0.05343100    5.26350400
 H                 -1.88554200   -0.84003800    4.47105200
 H                 -2.82080200    2.07032800    0.73202200
 C                 -1.69969200    3.90190100    0.62393100
 O                 -2.91368600    3.39847400    3.17988900
 H                 -1.58230500    3.84945300   -0.46735600
 H                 -2.56903000    4.52814500    0.86759900
 H                 -0.79933200    4.36958200    1.05081200
 C                 -4.50481500   -0.75941500    0.70455500
 O                 -4.78964000    0.40832900    0.75043900
 O                 -5.39900800   -1.73074400    0.43637800
 C                 -6.75699300   -1.31358300    0.26185700
 H                 -7.03966100   -0.64765600    1.09083500
 C                 -3.04342400   -2.75475900    1.43813800
 H                 -1.99369900   -3.05870700    1.55572900
 H                 -3.55843500   -2.84944100    2.40601000
 H                 -3.52574000   -3.42872800    0.71745600
 C                 -6.91597400   -0.51793900   -1.03563800
 O                 -6.19759800   -0.59832000   -1.99889700
 O                 -8.01345700    0.24447500   -0.96944000
 C                 -8.31722300    1.03097600   -2.12564100
 H                 -9.24610600    1.56584700   -1.89458800
 H                 -7.50547600    1.74529500   -2.32752700
 H                 -8.45203000    0.38980600   -3.00957900
 C                 -7.62095900   -2.56883700    0.24765400
 H                 -7.33212600   -3.22402200   -0.58781300
 H                 -7.49576500   -3.12188600    1.18986500
 H                 -8.67938100   -2.29285700    0.13675800
102
catA-mesoB-FM2-TS1
 O                 -0.48850800   -1.54444200    2.03090400
 C                  1.54761500    0.21304900    2.94292900
 N                  1.78570700   -0.10862300    1.69675200
 C                  3.15569400    0.02413500    1.30287900
 C                  3.54824000    0.81313900    0.22507600
 C                  4.12188600   -0.71208000    2.04744100
 C                  2.53960000    1.56569600   -0.57753400
 C                  4.93851400    0.84015800   -0.15488600
 C                  5.45553600   -0.65841500    1.72672100
 H                  3.77328900   -1.34523700    2.86515300
 C                  2.54569900    3.00089900   -0.65694700
 C                  1.59392000    0.84782600   -1.30515500
 C                  5.40852900    1.54917300   -1.30026000
 C                  5.90290700    0.10895000    0.61877800
 H                  6.18433000   -1.22966300    2.30759900
 C                  3.41015000    3.80852800    0.13816300
 C                  1.64167500    3.65974000   -1.55727600
 C                  0.70581200    1.50484900   -2.19405400
 N                  1.51817000   -0.56586900   -1.09414800
 C                  6.74538900    1.55405400   -1.64190600
 H                  4.69577300    2.09172500   -1.92118200
 C                  7.27548600    0.14259600    0.24569100
 C                  3.39078600    5.18441100    0.03944500
 H                  4.09116900    3.32465100    0.83968500
 C                  1.65588300    5.08066800   -1.64338800
 C                  0.74773200    2.87285400   -2.33308300
 H                 -0.01198900    0.91046900   -2.75185000
 C                  2.20124500   -1.35166400   -1.87928000
 H                  7.07464100    2.10296500   -2.52788900
 C                  7.69413000    0.85251300   -0.85858800
 H                  7.99388400   -0.41673400    0.85118100
 C                  2.51121900    5.83003900   -0.86471000
 H                  4.05844900    5.78242700    0.66489100
 H                  0.96673400    5.56885000   -2.33803600
 H                  0.06910100    3.37208100   -3.02979900
 H                  2.66728900   -0.90574700   -2.77268400
 C                  2.46178500   -2.74350800   -1.65660400
 H                  8.75073900    0.86869400   -1.13702000
 H                  2.50986900    6.92046000   -0.93759200
 C                  3.09598800   -3.49304900   -2.68115100
 C                  2.23019100   -3.34358800   -0.36840300
 H                  3.27867400   -3.00896300   -3.64564200
 C                  3.48033000   -4.80500100   -2.48011300
 O                  1.68449800   -2.69171300    0.61354800
 C                  2.66715900   -4.68373800   -0.18293100
 H                  3.95676800   -5.37606900   -3.27940400
 C                  3.26109000   -5.39189400   -1.21343300
 H                  2.49847100   -5.13505400    0.79672800
 H                  3.56931400   -6.42742300   -1.04149200
 Al                 0.45953500   -1.32069300    0.48831000
 H                  2.34330400    0.73995200    3.49321000
 C                  0.36982400   -0.07627400    3.70043100
 C                  0.21972800    0.47585400    4.99932200
 C                 -0.59574900   -1.01154700    3.20369400
 C                 -0.85827200    0.14263000    5.79703300
 H                  0.97904600    1.17577400    5.36195100
 C                 -1.68090400   -1.35852200    4.05646700
 C                 -1.80733700   -0.78597800    5.31039200
 H                 -0.97173300    0.57748900    6.79201500
 H                 -2.40521300   -2.08301900    3.67996800
 H                 -2.65769400   -1.06260400    5.94051600
 O                 -1.18377100   -0.19993900   -0.27949600
 C                 -1.95304300    0.72960500    0.44165000
 H                 -2.43947500    0.23986300    1.30949400
 O                 -0.66249300   -2.41763300   -0.53510400
 C                 -1.80550600   -1.85968200   -0.71519500
 C                 -2.28665200   -1.98162400   -2.17252100
 O                 -2.75020600   -2.13328000    0.20968600
 O                 -3.68818900   -1.78103200   -2.40886800
 C                 -4.16246500   -1.95587100   -0.00178800
 C                 -4.61315400   -1.82963000   -1.45262200
 O                 -5.78395100   -1.75174200   -1.73114600
 C                 -4.87301800   -3.11116200    0.69493300
 H                 -4.58523900   -3.13465000    1.75555600
 H                 -5.95885900   -2.96924300    0.61656500
 H                 -4.59963200   -4.07411100    0.23713000
 C                 -1.54006800   -1.17168200   -3.20890500
 H                 -0.46145700   -1.34308500   -3.10869700
 H                 -1.85961100   -1.49000100   -4.21178500
 H                 -1.77589200   -0.10937900   -3.07783500
 H                 -2.09618500   -3.05491700   -2.35226500
 H                 -4.47438900   -1.01381800    0.47755300
 C                 -3.09765200    1.28720800   -0.40142800
 O                 -3.38269000    0.94993300   -1.52438300
 O                 -3.80043300    2.21461300    0.28351800
 C                 -5.00285100    2.69094300   -0.32639800
 H                 -4.81719400    2.91673200   -1.38666800
 C                 -6.05656600    1.58063100   -0.26214400
 O                 -6.02168800    0.65809600    0.51482800
 O                 -7.02398000    1.79052400   -1.15239900
 C                 -8.04561200    0.78154800   -1.23362500
 H                 -8.58241500    0.70091400   -0.27662500
 H                 -8.72733000    1.10989100   -2.02720100
 H                 -7.59008300   -0.18785800   -1.48078800
 C                 -1.09720600    1.89001500    0.96895000
 H                 -0.26711200    1.50575100    1.56935000
 H                 -0.68036300    2.47880400    0.14014400
 H                 -1.70817000    2.54793200    1.60116400
 C                 -5.44854300    3.93394300    0.43264700
 H                 -5.62898000    3.69294400    1.49102100
 H                 -4.67065200    4.70947100    0.37587100
 H                 -6.37582800    4.32864000   -0.00716700
102
catA-mesoB-FM2-TS2
 O                  1.80547100    3.04219800    0.19755200
 C                  3.46948100    1.19886600   -1.20604900
 N                  2.67253500    0.52428300   -0.41545000
 C                  3.17247800   -0.76219600   -0.02837300
 C                  2.46432500   -1.94010500   -0.24772100
 C                  4.43950500   -0.79139100    0.62371600
 C                  1.12018200   -1.93111800   -0.89748700
 C                  3.01363000   -3.18498100    0.23141200
 C                  4.99407800   -1.97402800    1.04564800
 H                  4.95111300    0.15545500    0.80583800
 C                  0.87449600   -2.59104900   -2.15015000
 C                  0.05863300   -1.33212800   -0.22503200
 C                  2.31419600   -4.42391500    0.12360000
 C                  4.30066600   -3.20037300    0.86896500
 H                  5.96658500   -1.97846000    1.54472700
 C                  1.92242200   -3.13368700   -2.94940300
 C                 -0.47285600   -2.69816300   -2.63538100
 C                 -1.27205500   -1.47224500   -0.69394400
 N                  0.35653400   -0.53383700    0.92301800
 C                  2.86146400   -5.60016800    0.59328400
 H                  1.32543100   -4.43979100   -0.33410000
 C                  4.84141900   -4.43153200    1.33427700
 C                  1.65342000   -3.74868700   -4.15492000
 H                  2.95324800   -3.05056500   -2.60148600
 C                 -0.71607300   -3.34807700   -3.87822300
 C                 -1.53244200   -2.15244400   -1.86118100
 H                 -2.09674700   -1.04478700   -0.12672400
 C                  0.16375400   -1.03102700    2.11036900
 H                  2.29923900   -6.53275700    0.49928100
 C                  4.14212000   -5.61087200    1.19785900
 H                  5.82499200   -4.42125100    1.81186600
 C                  0.32148100   -3.86343000   -4.62488100
 H                  2.47504000   -4.14871400   -4.75460000
 H                 -1.74732300   -3.42248000   -4.23358800
 H                 -2.56609700   -2.25422600   -2.19676100
 H                 -0.33008000   -2.01335100    2.18848600
 C                  0.59074900   -0.42941900    3.34010500
 H                  4.56682100   -6.55008900    1.56085500
 H                  0.12213900   -4.35502200   -5.58035700
 C                  0.21163100   -1.02806900    4.56894900
 C                  1.49947300    0.68582400    3.33435400
 H                 -0.46654800   -1.88696700    4.54411600
 C                  0.68389100   -0.55068500    5.77731200
 O                  1.89817200    1.25388000    2.23772300
 C                  1.99013900    1.13497900    4.59168700
 H                  0.37976600   -1.01358300    6.71822400
 C                  1.58372300    0.53879000    5.77327000
 H                  2.68668200    1.97567900    4.58674500
 H                  1.97035400    0.91872100    6.72358800
 Al                 1.06078800    1.39399900    0.59902000
 H                  4.29893800    0.64645200   -1.67418800
 C                  3.43218600    2.59863100   -1.49300700
 C                  4.31112800    3.12700900   -2.47480400
 C                  2.62207500    3.48215700   -0.70576100
 C                  4.39448900    4.48682900   -2.70461800
 H                  4.92795300    2.43182000   -3.05263800
 C                  2.75684900    4.87974400   -0.93840300
 C                  3.60862300    5.35991100   -1.91847500
 H                  5.06445100    4.88414100   -3.46943700
 H                  2.16325300    5.55809800   -0.32218900
 H                  3.67775200    6.43903900   -2.08333200
 O                 -2.57148800    2.19518000    0.62863800
 C                 -2.98122300    1.19786600    1.56815400
 H                 -2.21596900    0.41507200    1.63713200
 O                 -0.48554400    2.23542500    1.50780800
 C                 -1.29334900    2.58601600    0.60021100
 C                 -1.14905500    3.89708600   -0.16368500
 O                 -0.32892300    1.56511900   -0.73574600
 O                 -1.76455600    3.84514900   -1.45619500
 C                 -0.73660700    1.63272600   -2.07117600
 C                 -1.50229800    2.92737100   -2.41349000
 O                 -1.93256400    3.10785700   -3.52269700
 C                  0.39229800    1.41909900   -3.08167200
 H                  0.85134800    0.43241100   -2.92871600
 H                 -0.01953600    1.46683800   -4.09891600
 H                  1.16782000    2.19221600   -2.98110600
 C                 -1.81423100    5.04425800    0.58627700
 H                 -1.37538900    5.14804900    1.58996800
 H                 -1.65720200    5.98124100    0.03233700
 H                 -2.89550500    4.86558700    0.67574700
 H                 -0.07412300    4.08105000   -0.26097300
 H                 -1.49459400    0.84510900   -2.25688000
 C                 -4.27268100    0.60126700    1.02101400
 O                 -5.07951700    1.16247700    0.33262400
 O                 -4.42828500   -0.65987900    1.48845500
 C                 -3.22893500    1.80466200    2.95113200
 H                 -3.98509200    2.60154600    2.88541800
 H                 -3.58923600    1.02702400    3.64116700
 H                 -2.29114500    2.21744600    3.34542700
 C                 -5.64513700   -1.31889900    1.13279200
 H                 -6.49634200   -0.64822800    1.32534000
 C                 -5.64644900   -1.63851800   -0.36424600
 O                 -4.66527400   -1.71457100   -1.05884100
 O                 -6.89380000   -1.87275600   -0.78333600
 C                 -7.05454300   -2.20906800   -2.16574300
 H                 -6.51001100   -3.13430000   -2.40695800
 H                 -8.13090400   -2.34813400   -2.32150900
 H                 -6.67661900   -1.39754400   -2.80463900
 C                 -5.74673900   -2.58653900    1.97270700
 H                 -5.74383300   -2.32947600    3.04200900
 H                 -6.68042400   -3.11761600    1.73881700
 H                 -4.89545300   -3.25307200    1.76829700
102
catA-mesoB-FF-TS1
 O                 -0.51082500   -1.92372900   -0.98006700
 C                 -1.63489500   -1.77506100    1.62222900
 N                 -1.51298400   -0.59312100    1.08778400
 C                 -2.43634300    0.41270600    1.52274300
 C                 -3.60831100    0.60557000    0.78951700
 C                 -2.14207700    1.20445200    2.66174200
 C                 -3.90343500   -0.25986700   -0.40120300
 C                 -4.49622300    1.67207100    1.17241600
 C                 -3.00658700    2.19417800    3.06453100
 H                 -1.21860400    1.01457000    3.20997600
 C                 -5.01622000   -1.17129800   -0.41628600
 C                 -3.06260400   -0.21189600   -1.51272600
 C                 -5.66913900    1.99723700    0.42974200
 C                 -4.19293400    2.46548600    2.33124100
 H                 -2.77919900    2.79723800    3.94745500
 C                 -5.88028300   -1.34838700    0.70376300
 C                 -5.26473400   -1.96134500   -1.59117300
 C                 -3.30355800   -1.00301300   -2.66361700
 N                 -1.89410200    0.60181400   -1.43187900
 C                 -6.49885300    3.02900700    0.81824000
 H                 -5.90866500    1.42037600   -0.46415600
 C                 -5.07528400    3.51586200    2.71009400
 C                 -6.93407300   -2.23803200    0.66039600
 H                 -5.69841900   -0.77096400    1.61098800
 C                 -6.36654600   -2.86218500   -1.60521600
 C                 -4.39049100   -1.84384500   -2.70624900
 H                 -2.60463900   -0.93529500   -3.49907300
 C                 -1.95575300    1.83818800   -1.83519600
 H                 -7.38920500    3.25921000    0.22752000
 C                 -6.20639500    3.79415800    1.97386200
 H                 -4.83209900    4.10687400    3.59733700
 C                 -7.18742000   -2.99959500   -0.50680800
 H                 -7.57842100   -2.35744400    1.53518400
 H                 -6.54476800   -3.45368900   -2.50746000
 H                 -4.58250100   -2.45055200   -3.59506300
 H                 -2.83914800    2.15013900   -2.41557300
 C                 -1.01438300    2.86724200   -1.49932300
 H                 -6.87370800    4.60609600    2.27334100
 H                 -8.02751000   -3.69812700   -0.53019100
 C                 -1.11745200    4.13183300   -2.13134900
 C                 -0.10344500    2.68598000   -0.40118700
 H                 -1.83054200    4.24845300   -2.95329600
 C                 -0.34304300    5.20371400   -1.72737600
 O                  0.01388900    1.54996700    0.22424400
 C                  0.64577200    3.81771300    0.01907200
 H                 -0.42136300    6.16997400   -2.22959800
 C                  0.53654800    5.03336900   -0.63586500
 H                  1.32317100    3.68893800    0.86550200
 H                  1.14169500    5.87931700   -0.29652500
 H                 -2.29057200   -1.88284700    2.50159100
 C                 -1.06279100   -2.97843000    1.09959900
 C                 -1.15367800   -4.18137700    1.84547900
 C                 -0.60045800   -3.00191300   -0.26056000
 C                 -0.78779600   -5.39437100    1.29386300
 H                 -1.52811200   -4.13303000    2.87276500
 C                 -0.28810500   -4.27398400   -0.81651400
 C                 -0.36365700   -5.42685000   -0.05329700
 H                 -0.84706200   -6.31501700    1.87766400
 H                  0.02733500   -4.31167400   -1.86000600
 H                 -0.09457900   -6.38472100   -0.50794200
 Al                -0.24380400   -0.14465300   -0.51131600
 O                  1.68696400   -0.58366300   -0.00923000
 O                  0.83055800    0.20238200   -2.00238800
 C                  2.38986300   -0.13813700    1.12657500
 H                  2.60232600    0.94507800    1.03832900
 C                  2.06169900    0.06964000   -1.62903800
 C                  2.83280700   -0.95088700   -2.48346800
 C                  4.14780200    1.38323500   -1.46210800
 C                  4.92956600    0.20708600   -2.03715700
 O                  6.13211400    0.25859800   -2.12379700
 O                  4.26790600   -0.88014800   -2.41928100
 O                  2.71633900    1.23166200   -1.39920400
 C                  4.43885400    2.66633500   -2.23423500
 H                  3.90923300    3.50626000   -1.76278300
 H                  5.51944100    2.86159300   -2.22160200
 H                  4.09975100    2.58291100   -3.27831600
 C                  2.43814000   -2.39945800   -2.30412000
 H                  2.73047900   -2.74627500   -1.30566600
 H                  1.35282600   -2.49392600   -2.42070200
 H                  2.94941500   -3.00660900   -3.06552100
 H                  2.55411700   -0.62209100   -3.50110100
 H                  4.52562200    1.49451400   -0.43302100
 C                  3.75659400   -0.81288200    1.22032300
 O                  4.25172300   -1.51836700    0.37861800
 O                  4.39432700   -0.47591500    2.36464400
 C                  5.77435100   -0.83850900    2.45288500
 H                  5.90780100   -1.87793500    2.11930000
 C                  6.57149200    0.06279400    1.50367400
 O                  6.17297700    1.12098800    1.08148200
 O                  7.76367500   -0.46405700    1.23385900
 C                  8.58146000    0.25506000    0.29458200
 H                  9.49690700   -0.33762500    0.18064900
 H                  8.05051800    0.34853700   -0.66343800
 H                  8.81969400    1.25716700    0.68133000
 C                  1.58341700   -0.34919500    2.41014700
 H                  2.17806500   -0.03772100    3.27913000
 H                  0.67509200    0.26098200    2.36815400
 H                  1.30819000   -1.40835700    2.52873600
 C                  6.21364400   -0.66382600    3.90056100
 H                  6.07174700    0.37883900    4.22260800
 H                  5.62119900   -1.31900100    4.55602500
 H                  7.27611400   -0.92772600    4.00296700
102
catA_mesoB_FF_TS2
 O                 -0.72111600    0.74794600   -0.29460000
 C                  0.85162200    1.37381900    2.00627500
 N                  1.36559600    0.36763300    1.35528500
 C                  2.78476100    0.19799700    1.40857700
 C                  3.56238600    0.82206800    0.43209600
 C                  3.36470100   -0.62956800    2.40237100
 C                  2.90833600    1.69102300   -0.60405900
 C                  4.98001600    0.57433900    0.41727700
 C                  4.72387500   -0.83417100    2.42557400
 H                  2.71012200   -1.10197500    3.13605500
 C                  3.15801000    3.10654800   -0.66737600
 C                  2.00614200    1.13066800   -1.50872700
 C                  5.84071500    1.09969800   -0.59058700
 C                  5.56395000   -0.25350500    1.43679000
 H                  5.17220500   -1.46570100    3.19701400
 C                  3.99905600    3.77999900    0.26616900
 C                  2.52440100    3.89052500   -1.69176900
 C                  1.37227400    1.91080900   -2.50746300
 N                  1.68698200   -0.25499500   -1.36692900
 C                  7.19599400    0.84049300   -0.58036600
 H                  5.41522500    1.71386800   -1.38504200
 C                  6.96687700   -0.49275400    1.42300000
 C                  4.21628700    5.13997000    0.18127400
 H                  4.47340100    3.20608200    1.06308400
 C                  2.77766600    5.28959700   -1.75603700
 C                  1.64068100    3.25538900   -2.60657600
 H                  0.66505400    1.42306600   -3.18023300
 C                  2.38982800   -1.11576000   -2.04273400
 H                  7.83200500    1.25300800   -1.36777400
 C                  7.77013200    0.04247100    0.43938700
 H                  7.39631200   -1.12067800    2.20845800
 C                  3.60698500    5.90495200   -0.84337000
 H                  4.86275900    5.63194000    0.91251800
 H                  2.29157800    5.87177800   -2.54374400
 H                  1.15787200    3.85768200   -3.38054300
 H                  3.04561700   -0.73706200   -2.84352400
 C                  2.47253600   -2.51972000   -1.75945900
 H                  8.84543000   -0.15243900    0.43867700
 H                  3.78996000    6.98073900   -0.90235400
 C                  3.16398000   -3.37228800   -2.65487100
 C                  2.04045600   -3.01589900   -0.48199300
 H                  3.49756100   -2.96294700   -3.61349700
 C                  3.42364800   -4.69312700   -2.33540900
 O                  1.39606000   -2.27595000    0.37302300
 C                  2.36839900   -4.36211800   -0.16165500
 H                  3.94597200   -5.34541300   -3.03795900
 C                  3.02592100   -5.17627300   -1.07040800
 H                  2.07584000   -4.73550700    0.82215400
 H                  3.24570000   -6.21247100   -0.79703600
 H                  1.49131100    1.90061100    2.73266300
 C                 -0.45338900    1.91667800    1.78822200
 C                 -0.95377300    2.90025800    2.68083800
 C                 -1.15497400    1.62466400    0.56587000
 C                 -2.12806600    3.57718000    2.41539500
 H                 -0.38605500    3.11570900    3.59137800
 C                 -2.33361200    2.37298500    0.30315500
 C                 -2.81139700    3.30387000    1.20963500
 H                 -2.51380600    4.32113900    3.11548700
 H                 -2.87874400    2.18789700   -0.62305400
 H                 -3.74169200    3.82511900    0.97228200
 Al                 0.29930300   -0.78798100    0.05031600
 O                 -2.95111300   -2.15062500   -0.73747700
 O                 -0.77181200   -1.80327000   -1.24295700
 C                 -3.36182800   -0.95548900   -1.42602800
 H                 -2.58254700   -0.18843200   -1.28709100
 C                 -1.65859600   -2.39067500   -0.55035800
 C                 -1.43711500   -3.77988900    0.03560900
 C                 -1.56376900   -1.93140900    2.33621300
 C                 -2.30985600   -3.28030800    2.28132900
 O                 -2.92672000   -3.67819000    3.23390500
 O                 -2.29800000   -4.02685100    1.15192700
 O                 -1.11336700   -1.49721300    1.09016700
 C                 -0.45151400   -2.01678500    3.38982200
 H                 -0.03377500   -1.01650700    3.57410300
 H                 -0.86308100   -2.40430200    4.33263500
 H                  0.35994600   -2.67584100    3.04540700
 C                 -1.72382600   -4.86923700   -0.98953500
 H                 -1.07176600   -4.74723900   -1.86687800
 H                 -1.53197800   -5.85410300   -0.53964200
 H                 -2.77582800   -4.82604100   -1.30690600
 H                 -0.38936600   -3.82120600    0.35407600
 H                 -2.34260600   -1.23919600    2.71039700
 C                 -4.60479000   -0.47780700   -0.67180400
 O                 -4.74552700   -0.53316700    0.51996500
 O                 -5.53115500    0.03449800   -1.51282900
 C                 -6.73943700    0.51523300   -0.92559000
 H                 -7.05002800   -0.16613800   -0.11896200
 C                 -6.50259500    1.88699300   -0.29213500
 O                 -5.55047200    2.59647500   -0.49322300
 O                 -7.53677100    2.20831300    0.49646400
 C                 -7.47929600    3.47839700    1.15092800
 H                 -7.35866100    4.29096900    0.41906400
 H                 -8.42797500    3.58670000    1.69026200
 H                 -6.63678600    3.50869800    1.85799500
 C                 -3.56128200   -1.24660300   -2.90628000
 H                 -2.60771200   -1.57758700   -3.34076300
 H                 -4.31892600   -2.03004300   -3.05844300
 H                 -3.89219700   -0.33872200   -3.42885300
 C                 -7.79609600    0.57851000   -2.02335000
 H                 -7.94913400   -0.42235300   -2.45242400
 H                 -8.74832900    0.93582300   -1.60687900
 H                 -7.47845000    1.26014600   -2.82682700
102
catA-mesoB-TSalfa
 O                  0.70858600   -0.81639000    0.02244300
 C                 -1.03272600   -1.29612400    2.20952000
 N                 -1.51434100   -0.41449800    1.37916000
 C                 -2.92378600   -0.17209500    1.41699400
 C                 -3.73073200   -0.72507300    0.42136400
 C                 -3.46895700    0.64493500    2.44034800
 C                 -3.12831100   -1.60001400   -0.64029700
 C                 -5.13573400   -0.41197600    0.41727400
 C                 -4.81630200    0.91520300    2.47012900
 H                 -2.79355700    1.06379300    3.18824800
 C                 -3.44261000   -3.00041000   -0.73407200
 C                 -2.20904400   -1.06255300   -1.54106000
 C                 -6.02023500   -0.86672900   -0.60465700
 C                 -5.68175000    0.40879500    1.46290900
 H                 -5.23408200    1.54280200    3.26163300
 C                 -4.30828800   -3.65556800    0.18971600
 C                 -2.84819700   -3.78877600   -1.77881900
 C                 -1.61138000   -1.84560200   -2.55893600
 N                 -1.80007600    0.29297700   -1.34535900
 C                 -7.36204800   -0.54558400   -0.58448100
 H                 -5.62521800   -1.47650100   -1.41805500
 C                 -7.07184800    0.71395400    1.45806800
 C                 -4.58430200   -5.00262500    0.07753100
 H                 -4.75426100   -3.07815300    1.00024200
 C                 -3.16265600   -5.17396200   -1.87107400
 C                 -1.94054500   -3.17491200   -2.68463700
 H                 -0.88723800   -1.37421700   -3.22578700
 C                 -2.51086100    1.25916900   -1.85889100
 H                 -8.01653800   -0.90478800   -1.38274500
 C                 -7.89879400    0.24714600    0.45943800
 H                 -7.47175100    1.33624100    2.26329500
 C                 -4.01328100   -5.77137600   -0.96633100
 H                 -5.24807500   -5.48174900    0.80168600
 H                 -2.70643800   -5.76013400   -2.67342400
 H                 -1.48880600   -3.78141100   -3.47379000
 H                 -3.25457900    0.99467100   -2.62690400
 C                 -2.48281200    2.62971100   -1.43920800
 H                 -8.96385600    0.49157600    0.46593300
 H                 -4.24300300   -6.83672900   -1.04639800
 C                 -3.18853000    3.59432100   -2.20466800
 C                 -1.92165100    2.99922300   -0.16479000
 H                 -3.62315400    3.28520200   -3.16010600
 C                 -3.33284500    4.89696300   -1.76656600
 O                 -1.28124500    2.15443100    0.59275700
 C                 -2.12682700    4.33394400    0.27721600
 H                 -3.86543800    5.63337500   -2.37128600
 C                 -2.79899000    5.25491700   -0.50907600
 H                 -1.72385900    4.60875000    1.25406200
 H                 -2.92190400    6.27885500   -0.14460800
 H                 -1.70378000   -1.70598100    2.98148500
 C                  0.28604200   -1.84527800    2.14540600
 C                  0.73137200   -2.73060000    3.16032100
 C                  1.08763300   -1.62645700    0.97726300
 C                  1.94471500   -3.38376300    3.05139500
 H                  0.09245200   -2.88998700    4.03440300
 C                  2.30652900   -2.34126400    0.87355900
 C                  2.72621300   -3.18176900    1.89268900
 H                  2.28904100   -4.05439500    3.84139800
 H                  2.92947200   -2.20893200   -0.01097900
 H                  3.68895900   -3.68530100    1.77940200
 Al                -0.38512600    0.65214300   -0.00881500
 O                  3.02286700    1.95898100   -1.00056800
 O                  0.73536500    1.61558100   -1.08737400
 C                  3.28163100    0.67531300   -1.54287700
 H                  2.52784000   -0.04560700   -1.18102000
 C                  1.75295100    2.21339000   -0.44933300
 C                  1.61165000    3.74552600   -0.37205800
 C                  2.69365100    2.19589100    1.80750500
 C                  3.00088900    3.68922000    1.64959600
 O                  3.68184100    4.27268400    2.45398100
 O                  2.55612000    4.32753100    0.55513100
 O                  1.68318000    1.72642600    0.91257100
 C                  2.27726600    1.86017800    3.23141500
 H                  2.16590500    0.77173600    3.34429300
 H                  3.04570400    2.21902300    3.92877700
 H                  1.31993200    2.34339800    3.48223800
 C                  1.78543500    4.45669800   -1.69800400
 H                  1.04940800    4.07582900   -2.42050000
 H                  1.63096600    5.53814300   -1.56787900
 H                  2.79729700    4.28360400   -2.08940200
 H                  0.60591200    3.92872400    0.03116900
 H                  3.64326800    1.68871600    1.56020300
 C                  4.62525500    0.21176100   -0.97737800
 O                  5.09690000    0.54349900    0.08094600
 O                  5.24446200   -0.66352400   -1.80475000
 C                  6.52811500   -1.13110800   -1.39485200
 H                  7.13491300   -0.28096800   -1.04882400
 C                  6.39869800   -2.10266300   -0.22150600
 O                  5.41649000   -2.74614700    0.04933500
 O                  7.56355400   -2.18804700    0.43345100
 C                  7.61475600   -3.09123600    1.54023000
 H                  7.37295700   -4.11621000    1.22082200
 H                  8.64030100   -3.04346100    1.92572000
 H                  6.90155700   -2.78513700    2.32004400
 C                  3.23229600    0.72648500   -3.06887100
 H                  2.23031400    1.05944100   -3.37181800
 H                  3.97421600    1.44012300   -3.45997500
 H                  3.43246400   -0.26214800   -3.50490700
 C                  7.17421200   -1.81034600   -2.59766900
 H                  7.26524400   -1.09393700   -3.42695700
 H                  8.17694400   -2.17416200   -2.33108200
 H                  6.56145300   -2.66076700   -2.93266400
102
catB-mesoB-FM1-TS1
 O                 -0.21977700    2.30588300   -2.23192100
 C                 -2.80964400    2.36042700   -0.99577500
 N                 -2.33692500    1.14531300   -0.91989300
 C                 -3.31730700    0.11351700   -0.76207200
 C                 -3.36801800   -0.70924800    0.36154600
 C                 -4.24626900   -0.05415600   -1.82850500
 C                 -2.39809600   -0.55323600    1.48884500
 C                 -4.34269800   -1.77270200    0.39754000
 C                 -5.21128500   -1.03002000   -1.78213900
 H                 -4.16071700    0.60295000   -2.69620700
 C                 -2.81888200   -0.21555100    2.82126600
 C                 -1.05085200   -0.80054500    1.25364400
 C                 -4.40035400   -2.72228500    1.46082600
 C                 -5.28310000   -1.92019900   -0.67848800
 H                 -5.91950600   -1.14467300   -2.60687300
 C                 -4.15803400    0.15804500    3.13324900
 C                 -1.85462900   -0.23235100    3.88583100
 C                 -0.10287900   -0.83400200    2.30624200
 N                 -0.62698700   -0.97164700   -0.10076200
 C                 -5.34038800   -3.73213400    1.47140800
 H                 -3.68230100   -2.64994600    2.27719100
 C                 -6.24788800   -2.96550900   -0.63190700
 C                 -4.52586800    0.48765900    4.42177000
 H                 -4.89927800    0.19206300    2.33324200
 C                 -2.27048400    0.10209500    5.20508200
 C                 -0.50534200   -0.57559200    3.59476100
 H                  0.93625900   -1.04542800    2.05634700
 C                 -0.46599200   -2.18043500   -0.54189500
 H                 -5.35617000   -4.44684300    2.29822100
 C                 -6.28269900   -3.85334000    0.42102700
 H                 -6.95875600   -3.05520300   -1.45796300
 C                 -3.57614500    0.45439900    5.47228800
 H                 -5.55761700    0.78006000    4.63345500
 H                 -1.52695600    0.08295300    6.00677500
 H                  0.22016600   -0.60199700    4.41228600
 H                 -0.56491400   -3.01123200    0.17377100
 C                 -0.23519100   -2.54876300   -1.91201500
 H                 -7.02640400   -4.65378900    0.44421700
 H                 -3.87975600    0.71460000    6.48943400
 C                 -0.05849300   -3.91501600   -2.23771200
 C                 -0.29594900   -1.56659800   -2.95378100
 H                 -0.02634900   -4.64517600   -1.42311800
 C                  0.06252400   -4.33275200   -3.55242400
 O                 -0.44036900   -0.29676200   -2.70893800
 C                 -0.19471400   -2.02459100   -4.29511900
 H                  0.20094900   -5.38895700   -3.79201200
 C                 -0.01423100   -3.36968300   -4.58021500
 H                 -0.25613600   -1.27646700   -5.08810400
 H                  0.06781400   -3.68819300   -5.62361000
 Al                -0.31039400    0.74985500   -1.21004400
 H                 -3.86972700    2.50911400   -0.73658600
 C                 -2.12009700    3.53158000   -1.44833800
 C                 -2.77308900    4.78729700   -1.35563500
 C                 -0.86225500    3.42609900   -2.13343500
 C                 -2.22196300    5.92941400   -1.90662600
 H                 -3.73532600    4.83753000   -0.83669000
 C                 -0.34225500    4.61084700   -2.72918500
 C                 -0.99925800    5.82403800   -2.60511300
 H                 -2.72848700    6.89250200   -1.81923100
 H                  0.59696400    4.53020500   -3.28018100
 H                 -0.56268700    6.71709400   -3.06195600
 O                  1.65330800    0.75676400   -1.00772800
 C                  2.83494200    0.17621800   -1.46725800
 O                  0.12279900    1.69884900    0.40189200
 C                  1.38596300    1.87441900    0.42748700
 C                  1.92181000    3.27680700    0.01370700
 O                  2.04212400    1.30768700    1.45654600
 O                  2.43304000    3.95182900    1.18742000
 C                  2.91682900    3.40625600   -1.12903500
 H                  1.02264100    3.84753400   -0.24085900
 C                  3.33652400    1.79905500    1.84592700
 C                  3.27874700    3.31857300    2.01922800
 H                  2.47774700    2.99626300   -2.04641600
 H                  3.13054900    4.47491800   -1.27902600
 H                  3.87129900    2.90009200   -0.92486400
 H                  4.07463400    1.56523300    1.05766100
 C                  3.73680100    1.08995900    3.12459000
 O                  3.91203300    3.92149700    2.84214200
 H                  3.84626600    0.01544000    2.93207200
 H                  4.69672600    1.49089100    3.47558200
 H                  2.98027600    1.25882000    3.90484200
 C                  3.16204400   -1.13477700   -0.74178000
 O                  2.50894200   -1.67756700    0.11203400
 O                  4.35412700   -1.61335000   -1.17423500
 C                  4.89294700   -2.73997600   -0.49209000
 C                  5.42925200   -2.28662000    0.86887800
 O                  5.46304000   -1.14675400    1.25919000
 O                  5.86631100   -3.33925200    1.57160900
 C                  6.40075800   -3.06879900    2.87133300
 H                  5.62272500   -2.65511800    3.53029300
 H                  6.75513600   -4.03049500    3.26117100
 H                  7.23027700   -2.34915700    2.80985800
 C                  5.97660100   -3.35078500   -1.37292400
 H                  6.41475100   -4.22808900   -0.87760700
 H                  5.54171900   -3.66271500   -2.33345300
 H                  6.77296500   -2.61777000   -1.57206000
 C                  2.86892000    0.01566400   -2.99466000
 H                  2.13286000   -0.72044100   -3.34141100
 H                  2.62705700    0.97981100   -3.46313200
 H                  3.86824000   -0.30419400   -3.32123200
 H                  4.09283800   -3.47095100   -0.29358300
 H                  3.68619300    0.82815200   -1.19924800
102
catB-mesoB-FM1-TS2
 O                 -0.95783400   -1.93200100    1.76993900
 C                 -0.27876400    0.77154000    2.37585000
 N                  0.59609400    0.28653300    1.53192200
 C                  1.88515800    0.90819600    1.58703500
 C                  2.46306200    1.55491000    0.50002100
 C                  2.58255300    0.80946400    2.82591000
 C                  1.75728500    1.65983400   -0.81104700
 C                  3.80249900    2.07776200    0.63030900
 C                  3.83669300    1.34524400    2.97945600
 H                  2.10227700    0.27492200    3.64751800
 C                  1.40759800    2.93285900   -1.37960100
 C                  1.51811100    0.50016000   -1.54155200
 C                  4.50626100    2.67063300   -0.46003800
 C                  4.48581300    1.98465000    1.89037300
 H                  4.35798500    1.26282000    3.93672900
 C                  1.52107300    4.15237700   -0.65099300
 C                  0.91625200    2.99422900   -2.72680800
 C                  1.07635100    0.57482900   -2.88763500
 N                  1.71629900   -0.76193000   -0.89816400
 C                  5.78747900    3.15975200   -0.30720500
 H                  4.02502800    2.73166700   -1.43578600
 C                  5.80267000    2.50822400    2.01818200
 C                  1.17721000    5.36037700   -1.22287600
 H                  1.87955500    4.12260900    0.37889500
 C                  0.57559600    4.25634500   -3.28972600
 C                  0.79563000    1.78859500   -3.46911200
 H                  0.96515000   -0.34705500   -3.45774500
 C                  2.78501700   -1.44267900   -1.20183400
 H                  6.30183000    3.60331100   -1.16355200
 C                  6.44360200    3.08879100    0.94558500
 H                  6.30168300    2.43208400    2.98815300
 C                  0.70405600    5.41763500   -2.55783700
 H                  1.27137500    6.28142400   -0.64164200
 H                  0.20641300    4.28713200   -4.31850200
 H                  0.45875900    1.83499900   -4.50795500
 H                  3.41613000   -1.07325100   -2.02664600
 C                  3.27130600   -2.59760600   -0.50654600
 H                  7.45639000    3.48440500    1.05506400
 H                  0.44168900    6.38098000   -3.00247200
 C                  4.41442100   -3.27170400   -1.00858400
 C                  2.71556600   -2.97806600    0.76282500
 H                  4.82683500   -2.95509600   -1.97166500
 C                  5.00845800   -4.30250200   -0.30492700
 O                  1.66994300   -2.39650300    1.26813700
 C                  3.37162000   -4.01525600    1.48077300
 H                  5.88175900   -4.82114000   -0.70514400
 C                  4.47649800   -4.66208000    0.95350100
 H                  2.95962400   -4.29104800    2.45353400
 H                  4.94690100   -5.46774100    1.52477200
 Al                 0.28984200   -1.47002700    0.47449200
 H                 -0.05223800    1.74709700    2.83116500
 C                 -1.45259700    0.12419700    2.87512900
 C                 -2.29966800    0.82376000    3.77109200
 C                 -1.66348600   -1.27222800    2.63300800
 C                 -3.32385700    0.17947200    4.44051700
 H                 -2.12049200    1.89098600    3.92908500
 C                 -2.69223200   -1.92143800    3.37258600
 C                 -3.50167300   -1.20823900    4.24141800
 H                 -3.97246200    0.72584600    5.12826200
 H                 -2.82879200   -2.99350900    3.21567500
 H                 -4.29327600   -1.73198600    4.78548600
 O                 -2.87891200   -1.91124400   -1.11447300
 C                 -3.64016700   -1.22035400   -0.12332600
 O                 -1.07494200   -0.59407900   -0.74936000
 C                 -1.61856300   -1.54266200   -1.37738200
 C                 -1.23342900   -2.04767300   -2.76708500
 O                 -0.32862400   -2.85425700   -0.63811500
 O                 -1.57849200   -3.43106700   -2.94227900
 C                 -1.95747000   -1.28554100   -3.87011300
 H                 -0.14743200   -1.93925600   -2.85765100
 C                 -0.82177200   -4.15120000   -0.66395700
 C                 -1.39622000   -4.45064000   -2.06205200
 H                 -1.75376600   -0.20860100   -3.79148200
 H                 -1.62003600   -1.65485200   -4.85012700
 H                 -3.04141000   -1.43840800   -3.78389700
 H                 -1.68865000   -4.25485600    0.02362000
 C                  0.21198700   -5.20688900   -0.27262900
 O                 -1.72458700   -5.55850600   -2.39545200
 H                  0.52170000   -5.05258400    0.77002300
 H                 -0.22211600   -6.21044400   -0.38123900
 H                  1.10244200   -5.13460300   -0.91566700
 C                 -3.97689000    0.18388600   -0.62363000
 O                 -3.77722800    0.61129200   -1.72962000
 O                 -4.56152700    0.88527200    0.36805200
 C                 -4.86874400    2.25481900    0.10857000
 C                 -3.59528300    3.09446900    0.25256600
 O                 -2.57736800    2.73752600    0.78646700
 O                 -3.79115800    4.31069100   -0.27465200
 C                 -2.69234200    5.22483600   -0.19685700
 H                 -3.03393800    6.15139500   -0.67387900
 H                 -2.41776000    5.41399500    0.85193200
 H                 -1.81468700    4.82362600   -0.72377700
 C                 -5.94289400    2.68783800    1.09977200
 H                 -6.19613400    3.74541100    0.94025900
 H                 -6.84919100    2.08066100    0.95987200
 H                 -5.58699200    2.55379600    2.13231700
 C                 -4.88538800   -2.05223800    0.15714000
 H                 -5.47950300   -2.18626300   -0.75940800
 H                 -4.59062100   -3.04304500    0.53123600
 H                 -5.50058500   -1.55506800    0.91914900
 H                 -5.22041500    2.36386000   -0.92827000
 H                 -3.05221100   -1.09720300    0.79031800
102
catB-mesoB-FM2-TS1
 O                  0.13015000   -2.71421300    1.43500900
 C                  1.53023800   -0.70802600    2.84961800
 N                  1.75812600   -0.57985700    1.56318000
 C                  3.03765500   -0.01562800    1.24719600
 C                  3.18306900    1.13513500    0.48178200
 C                  4.18252700   -0.71298600    1.73073400
 C                  1.99130600    1.85814200   -0.04582800
 C                  4.50946800    1.58682200    0.14127000
 C                  5.45149600   -0.26824900    1.45496900
 H                  4.02800100   -1.62886700    2.30400700
 C                  1.69528500    3.21094300    0.33516600
 C                  1.18760200    1.22427200   -0.99111900
 C                  4.74386800    2.70343700   -0.71487100
 C                  5.65413700    0.88392600    0.64970300
 H                  6.32016600   -0.81416000    1.83217900
 C                  2.40331400    3.88877100    1.37055300
 C                  0.63434700    3.91285100   -0.33149800
 C                  0.16881700    1.93601800   -1.66838600
 N                  1.40091100   -0.16850100   -1.24292600
 C                  6.02461800    3.11019200   -1.02830300
 H                  3.89370900    3.24068500   -1.13477800
 C                  6.96169300    1.33512900    0.31625900
 C                  2.08261000    5.18295100    1.72360300
 H                  3.20516000    3.36657700    1.89484000
 C                  0.33363700    5.25024300    0.05359000
 C                 -0.09180200    3.24971200   -1.35529200
 H                 -0.42251900    1.42012500   -2.41971900
 C                  2.02382600   -0.51161200   -2.33462400
 H                  6.17249300    3.96663800   -1.69109000
 C                  7.14853300    2.42768300   -0.50238500
 H                  7.81962800    0.78894100    0.71781000
 C                  1.04029100    5.87535600    1.05749200
 H                  2.63420500    5.67826100    2.52683900
 H                 -0.48040800    5.76938800   -0.45912800
 H                 -0.89720600    3.77952700   -1.86834100
 H                  2.24304800    0.27664800   -3.07320200
 C                  2.52352600   -1.82144200   -2.63584400
 H                  8.15773200    2.76312400   -0.75400000
 H                  0.79617000    6.90040900    1.34732500
 C                  3.08077300   -2.07104400   -3.91597100
 C                  2.60602800   -2.82516900   -1.60893400
 H                  3.02183300   -1.28406200   -4.67451900
 C                  3.69136800   -3.27567400   -4.21139800
 O                  2.13305800   -2.63459600   -0.41482500
 C                  3.26993100   -4.04015200   -1.93294600
 H                  4.10805700   -3.46196700   -5.20326700
 C                  3.78334800   -4.25823400   -3.20014200
 H                  3.34121000   -4.79725100   -1.14959100
 H                  4.27297500   -5.21128800   -3.42138500
 Al                 0.68922100   -1.59891700    0.07925200
 H                  2.17702400   -0.13643500    3.53353300
 C                  0.59365200   -1.58284400    3.47699000
 C                  0.40037800   -1.52254900    4.88302100
 C                 -0.01358200   -2.63593500    2.71144400
 C                 -0.37663700   -2.45868100    5.53625400
 H                  0.88431000   -0.71773100    5.44506400
 C                 -0.77343000   -3.61191600    3.41969600
 C                 -0.95638100   -3.51100500    4.78666500
 H                 -0.52947700   -2.40192700    6.61576800
 H                 -1.21531800   -4.42287800    2.83811000
 H                 -1.56001900   -4.26385700    5.30230600
 O                 -1.15865200   -0.67623600   -0.06211000
 C                 -1.91737700    0.24244200    0.70571800
 O                 -0.41677700   -2.51270500   -1.18863900
 C                 -1.63125900   -2.21549800   -0.96484300
 C                 -2.49953500   -1.88840300   -2.18169000
 O                 -2.28994000   -2.96068700   -0.03948600
 O                 -3.81539100   -1.43929000   -1.79895300
 C                 -3.70236800   -3.18539300   -0.09302100
 C                 -4.48960600   -2.13390200   -0.86961800
 O                 -5.65597100   -1.92798600   -0.66006600
 C                 -3.99989000   -4.59959600   -0.59710700
 H                 -3.45366000   -5.32686000    0.02045400
 H                 -5.07859600   -4.80053000   -0.52135700
 H                 -3.68918300   -4.73599900   -1.64417000
 C                 -1.93031500   -0.91845900   -3.19000300
 H                 -0.92467800   -1.24939300   -3.48075900
 H                 -2.57344700   -0.90114700   -4.08196200
 H                 -1.89111900    0.08770000   -2.76020700
 H                 -2.61000200   -2.87636200   -2.66802500
 H                 -4.05750200   -3.10032200    0.94489000
 C                 -2.98329400    0.93888800   -0.16754800
 O                 -2.77209600    1.45328500   -1.23887200
 O                 -4.19919200    0.93732300    0.40742300
 C                 -5.25097100    1.60415200   -0.29467600
 C                 -5.02492200    3.11478600   -0.22732500
 O                 -4.25004000    3.67793200    0.50087100
 O                 -5.85047900    3.74067200   -1.08276800
 C                 -5.78180300    5.16694800   -1.10193900
 H                 -4.77538900    5.50390700   -1.39282200
 H                 -6.52200800    5.49973800   -1.83985400
 H                 -6.01590600    5.58401900   -0.11068700
 C                 -2.48657000   -0.31414600    2.01030700
 H                 -1.67981600   -0.70734400    2.63766400
 H                 -2.99801500    0.48492900    2.56475100
 H                 -3.21427300   -1.11767400    1.83714200
 C                 -6.57080400    1.19300100    0.34759200
 H                 -6.69375200    0.10554400    0.25388000
 H                 -6.58665600    1.47308800    1.41195900
 H                 -7.40353700    1.69449300   -0.16555900
 H                 -1.22927800    1.07241000    0.96034400
 H                 -5.22524100    1.30479700   -1.35303600
102
catB-mesoB-FM2-TS2
 O                 -0.24111500    2.05765800    2.08544400
 C                  2.52163900    1.37360400    2.31263100
 N                  1.93852500    0.48255600    1.54896600
 C                  2.60539000   -0.78562400    1.50796100
 C                  2.99859400   -1.39495000    0.31854100
 C                  2.83535000   -1.43269000    2.75739800
 C                  2.73467500   -0.75786900   -1.00584800
 C                  3.60128500   -2.70441600    0.36815700
 C                  3.45134000   -2.65766100    2.82245400
 H                  2.48312400   -0.94294700    3.66694400
 C                  3.79716900   -0.36330300   -1.89014400
 C                  1.41425000   -0.60407200   -1.41672800
 C                  3.94724200   -3.43528200   -0.80754100
 C                  3.84655900   -3.33120300    1.63701500
 H                  3.61853500   -3.13857800    3.78972100
 C                  5.16765500   -0.39321800   -1.50106700
 C                  3.47819900    0.09730400   -3.21221100
 C                  1.10832900   -0.16401100   -2.72977400
 N                  0.38062600   -0.84352300   -0.46141700
 C                  4.51964900   -4.68839100   -0.73148700
 H                  3.74953900   -2.99742200   -1.78562000
 C                  4.44801100   -4.62001000    1.68184600
 C                  6.16368600    0.00220200   -2.37018500
 H                  5.42541000   -0.72785300   -0.49514100
 C                  4.53028300    0.48788000   -4.08733100
 C                  2.11442400    0.15883100   -3.61023300
 H                  0.06353100   -0.07361100   -3.02184500
 C                 -0.20485500   -2.00911900   -0.44118900
 H                  4.76962800   -5.22456600   -1.65054000
 C                  4.78325400   -5.28775900    0.52428300
 H                  4.63071200   -5.07594700    2.65874400
 C                  5.84591900    0.44212200   -3.67888800
 H                  7.20716300   -0.02152100   -2.04595500
 H                  4.27338900    0.83477900   -5.09191400
 H                  1.87269300    0.49253300   -4.62276300
 H                  0.02708000   -2.71717700   -1.25346100
 C                 -1.08543100   -2.48211000    0.58123400
 H                  5.24172200   -6.27863500    0.57094400
 H                  6.64443500    0.74972200   -4.35850900
 C                 -1.71511400   -3.74374800    0.41745700
 C                 -1.23003400   -1.76359500    1.81861400
 H                 -1.57594400   -4.27770300   -0.52791200
 C                 -2.47920900   -4.30036000    1.42408000
 O                 -0.65193300   -0.62183000    2.03209900
 C                 -2.00013100   -2.37593100    2.84516200
 H                 -2.96182000   -5.27047200    1.28803800
 C                 -2.61162600   -3.59972400    2.64507500
 H                 -2.10273300   -1.83251200    3.78629100
 H                 -3.20886900   -4.03608400    3.45127700
 Al                -0.05148700    0.67563400    0.87245200
 H                  3.54933600    1.15723700    2.64375600
 C                  1.96459500    2.58403800    2.82910000
 C                  2.80137700    3.47491300    3.55196300
 C                  0.55650200    2.84028700    2.73664100
 C                  2.28915800    4.60344400    4.16230900
 H                  3.87039200    3.25014700    3.61858800
 C                  0.05160000    3.99219400    3.40333600
 C                  0.89918600    4.84979800    4.08311400
 H                  2.94125800    5.28818000    4.70784100
 H                 -1.02354100    4.17639800    3.35578400
 H                  0.48248000    5.73417300    4.57378300
 O                 -2.24576100    1.72765200   -1.90466200
 C                 -2.66525200    0.43700600   -2.33553700
 O                 -1.87176300    0.92003000    0.17799100
 C                 -1.81659800    1.88419900   -0.63876700
 C                 -1.94012800    3.33743400   -0.19924700
 O                  0.08539800    1.89900600   -0.64417700
 O                 -1.36462300    4.23128700   -1.16636300
 C                  0.76645200    2.90817600   -1.33316300
 C                 -0.10589500    4.14266600   -1.64015100
 O                  0.31898400    5.02327600   -2.34327300
 C                  2.06575700    3.35721800   -0.65920600
 H                  2.75060800    2.50346500   -0.56075800
 H                  2.54581700    4.12834800   -1.27747600
 H                  1.87517300    3.77460800    0.33973900
 C                 -3.39567400    3.74815500   -0.03120200
 H                 -3.88204000    3.10895100    0.71931600
 H                 -3.43923600    4.79575700    0.30156700
 H                 -3.93858200    3.64504000   -0.98024900
 H                 -1.40852100    3.42087800    0.75472400
 H                  1.03381800    2.54181800   -2.34359400
 C                 -4.05388300    0.12825900   -1.76967300
 O                 -4.82625700    0.93393200   -1.32411900
 O                 -4.32518200   -1.18350100   -1.91333000
 C                 -5.61439000   -1.62442600   -1.47991100
 C                 -5.69650800   -1.56954200    0.04831100
 O                 -4.76127300   -1.48468700    0.79616800
 O                 -6.97871300   -1.67063900    0.43603400
 C                 -7.21400400   -1.65639400    1.84651100
 H                 -6.85720300   -0.71381000    2.28763700
 H                 -8.29878100   -1.75260800    1.97671200
 H                 -6.69248700   -2.49159300    2.33771900
 C                 -2.70155000    0.45631600   -3.86122300
 H                 -1.70582000    0.69682000   -4.26125100
 H                 -3.01501100   -0.52462100   -4.24540100
 H                 -3.40568500    1.22374400   -4.21549300
 C                 -5.81686500   -3.04120500   -2.00293000
 H                 -5.75642900   -3.05108800   -3.10118900
 H                 -5.04303100   -3.71185800   -1.60026500
 H                 -6.80535500   -3.41314800   -1.69872000
 H                 -1.97877300   -0.33491500   -1.96293400
 H                 -6.38510700   -0.94447600   -1.87470300
102
catB-mesoB-TS1-FF
 O                 -0.36858400    0.38002900   -2.20968400
 C                  1.01118200    1.80347600   -0.16732600
 N                  0.73595100    0.58500600    0.21770600
 C                  1.62881500    0.00348800    1.17377700
 C                  2.75068900   -0.67501200    0.69675700
 C                  1.34374000    0.09159100    2.55888000
 C                  3.04745400   -0.69599800   -0.77708500
 C                  3.59015200   -1.36395700    1.64075700
 C                  2.16806200   -0.52103300    3.47220100
 H                  0.46991800    0.66519900    2.87206700
 C                  4.20541300   -0.03107400   -1.31395800
 C                  2.17343300   -1.33018300   -1.66164200
 C                  4.70308200   -2.15910800    1.23979900
 C                  3.29479600   -1.27603700    3.04457100
 H                  1.95641100   -0.44718900    4.54220800
 C                  5.11370100    0.70635800   -0.49884800
 C                  4.45987500   -0.08298300   -2.72783400
 C                  2.42052200   -1.36423900   -3.05679700
 N                  0.97999500   -1.90395000   -1.12860300
 C                  5.48534400   -2.81514900    2.16819300
 H                  4.93257600   -2.25180500    0.17747800
 C                  4.12852100   -1.95669500    3.97567800
 C                  6.21419200    1.33599100   -1.04311800
 H                  4.92908600    0.77428200    0.57374800
 C                  5.60904300    0.57095700   -3.25481900
 C                  3.54639500   -0.76836600   -3.57402800
 H                  1.69503700   -1.86182200   -3.70275100
 C                  0.98933700   -3.17042500   -0.82156300
 H                  6.32964700   -3.42295300    1.83277400
 C                  5.20237200   -2.70979500    3.55199300
 H                  3.89382500   -1.87693400    5.04077300
 C                  6.47224000    1.26390900   -2.43409900
 H                  6.89243600    1.89698500   -0.39499900
 H                  5.79027900    0.51878500   -4.33192100
 H                  3.74136400   -0.79891000   -4.64921000
 H                  1.82587200   -3.78695000   -1.18916400
 C                  0.05749000   -3.80809700    0.05990300
 H                  5.83128900   -3.23079800    4.27821900
 H                  7.34950600    1.76363200   -2.85247800
 C                  0.07212300   -5.21833700    0.20192600
 C                 -0.73117500   -3.00124600    0.95239900
 H                  0.69698000   -5.80641400   -0.47754800
 C                 -0.67817600   -5.84870900    1.17713300
 O                 -0.76041600   -1.70681700    0.86654300
 C                 -1.45399900   -3.67692600    1.97467200
 H                 -0.67067800   -6.93644400    1.27185400
 C                 -1.43679100   -5.05777300    2.06977900
 H                 -2.03767100   -3.06630400    2.66613600
 H                 -2.01950000   -5.54672700    2.85635700
 H                  1.73474300    2.37648000    0.42784100
 C                  0.52348000    2.43065900   -1.35551100
 C                  0.81963800    3.79574600   -1.59355500
 C                 -0.09012500    1.63681000   -2.38023800
 C                  0.51745200    4.39469700   -2.80194600
 H                  1.29957700    4.36655300   -0.79370700
 C                 -0.34629200    2.26819500   -3.62915000
 C                 -0.06442500    3.60997100   -3.82235100
 H                  0.73923200    5.44971800   -2.97543400
 H                 -0.78243000    1.66230600   -4.42562200
 H                 -0.29150800    4.06898200   -4.78916500
 Al                -0.58891800   -0.67413200   -0.69507000
 O                 -2.34821000    0.09944500   -0.20814000
 O                 -1.92507200   -1.67863200   -1.60078300
 C                 -2.67250100    0.62406600    1.06040000
 C                 -3.04094500   -1.27273400   -1.12004200
 C                 -4.03907300   -0.65252600   -2.10630300
 C                 -5.00798200   -2.43674800   -0.27155700
 C                 -5.89555000   -1.27730700   -0.71762900
 O                 -7.04674100   -1.18431500   -0.38723300
 O                 -5.30630600   -0.34791900   -1.48754100
 O                 -3.62002100   -2.08956000   -0.19213800
 C                 -5.22385600   -3.69636200   -1.11271200
 H                 -4.59437600   -4.50739100   -0.71914800
 H                 -6.28002400   -3.99934200   -1.05600900
 H                 -4.96178000   -3.53956100   -2.16988100
 C                 -3.56947300    0.58744200   -2.83309000
 H                 -3.41147200    1.41105600   -2.12507700
 H                 -2.61668100    0.37366500   -3.33179100
 H                 -4.32336800    0.87617100   -3.57981300
 H                 -4.20855900   -1.46022700   -2.84260800
 H                 -5.31051100   -2.65206100    0.76318900
 C                 -2.42808700    2.13514600    1.05606500
 O                 -2.43662700    2.86426400    0.10021700
 O                 -2.26461500    2.57886200    2.33077700
 C                 -2.18915300    3.98632400    2.52957100
 C                 -0.77669900    4.48655800    2.22264300
 O                  0.18537100    3.79495400    2.00278800
 O                 -0.75133900    5.82629600    2.25695300
 C                  0.50434600    6.45825900    1.99709200
 H                  0.35483800    7.52707300    2.19198100
 H                  1.29036100    6.05309700    2.65106300
 H                  0.80031800    6.30584900    0.94811900
 C                 -2.59598400    4.27999200    3.97034400
 H                 -3.62167400    3.92532000    4.14721800
 H                 -1.92328100    3.76749200    4.67464800
 H                 -2.55561000    5.36136700    4.16038200
 C                 -4.12217000    0.40117700    1.51457700
 H                 -4.83196800    0.80370200    0.77848700
 H                 -4.31750600   -0.66529800    1.67133900
 H                 -4.28002900    0.91638800    2.47286400
 H                 -2.00857900    0.17871000    1.82034500
 H                 -2.86388100    4.49384700    1.82189600
102
catB-mesoB-FF-TS2
 O                 -0.61661500    0.66924700    1.46810800
 C                  1.62470000   -0.58641700    2.69232900
 N                  1.51388800   -0.92740500    1.43989600
 C                  2.71273500   -1.23691900    0.72202500
 C                  3.31991800   -0.22318100   -0.02033700
 C                  3.22822500   -2.55707700    0.73927200
 C                  2.74984900    1.16715300   -0.01821300
 C                  4.47217900   -0.55289800   -0.81828100
 C                  4.35524800   -2.87010300    0.01733800
 H                  2.70726700   -3.31497300    1.32596000
 C                  3.47100400    2.27611200    0.54694800
 C                  1.48460500    1.40071200   -0.55704900
 C                  5.11002700    0.39472400   -1.67156900
 C                  4.99997300   -1.88929500   -0.78400100
 H                  4.75656700   -3.88669500    0.03631200
 C                  4.73169700    2.12310200    1.19474200
 C                  2.89880100    3.59315200    0.48528900
 C                  0.91772300    2.69891900   -0.61322000
 N                  0.73111900    0.27093700   -0.99996300
 C                  6.21124000    0.04925600   -2.42768800
 H                  4.71370500    1.40904100   -1.72728300
 C                  6.14297500   -2.20945700   -1.56935900
 C                  5.39389400    3.20601200    1.73589000
 H                  5.17442200    1.12873700    1.26583400
 C                  3.61380000    4.68922200    1.04509900
 C                  1.62281800    3.77044200   -0.11703500
 H                 -0.07832700    2.81754600   -1.04473000
 C                  0.76766200   -0.05212900   -2.25852600
 H                  6.67820700    0.79497900   -3.07617500
 C                  6.74094400   -1.26336100   -2.37323000
 H                  6.53452200   -3.22959400   -1.52848300
 C                  4.83532200    4.50531700    1.65641200
 H                  6.35693000    3.05993900    2.23186000
 H                  3.16786200    5.68605800    0.98740600
 H                  1.19602000    4.77604100   -0.16183400
 H                  1.21455700    0.66442100   -2.96588800
 C                  0.37134200   -1.32360400   -2.79410800
 H                  7.61613700   -1.52339900   -2.97383200
 H                  5.37095600    5.35590000    2.08534000
 C                  0.33865800   -1.50650400   -4.19805500
 C                  0.20224000   -2.45073000   -1.91862700
 H                  0.48900000   -0.63409000   -4.84147300
 C                  0.12771400   -2.75431200   -4.75764000
 O                  0.22103400   -2.33667900   -0.62066800
 C                  0.03647800   -3.72633000   -2.52331700
 H                  0.09158200   -2.88172100   -5.84133600
 C                 -0.01447500   -3.86664900   -3.90143100
 H                 -0.06072800   -4.59206300   -1.86466100
 H                 -0.16239100   -4.86147200   -4.33170500
 H                  2.59085500   -0.75641100    3.19460800
 C                  0.61781100    0.09999300    3.44564800
 C                  0.78455600    0.27753800    4.84264500
 C                 -0.42633200    0.80102500    2.74620500
 C                 -0.05126400    1.10788400    5.56523600
 H                  1.59870500   -0.25494000    5.34398800
 C                 -1.22698900    1.69706400    3.50963700
 C                 -1.05323700    1.82761500    4.87735200
 H                  0.07453500    1.22713900    6.64306000
 H                 -1.98960400    2.27412300    2.98325300
 H                 -1.70191300    2.50987600    5.43457500
 Al                -0.24359500   -0.83364900    0.39598200
 O                 -3.78651000   -0.89429300    0.81992500
 O                 -1.94619700   -0.68447100   -0.48753600
 C                 -3.82491500    0.52419100    0.98105100
 C                 -2.73016900   -1.43094900    0.19131200
 C                 -3.02073100   -2.86337600   -0.23840200
 C                 -1.63341600   -2.96681600    2.31889600
 C                 -2.91926600   -3.76806900    2.03532500
 O                 -3.36084100   -4.52383400    2.86100800
 O                 -3.55216700   -3.63156000    0.85334700
 O                 -1.47804000   -1.85475400    1.47842600
 C                 -0.43056600   -3.91923300    2.29285300
 H                  0.46554200   -3.39715000    2.65796300
 H                 -0.62640300   -4.77939100    2.94934400
 H                 -0.22830500   -4.27064800    1.27087900
 C                 -4.04107200   -2.91643700   -1.36405500
 H                 -3.66240400   -2.36783800   -2.23790800
 H                 -4.22231700   -3.96415900   -1.64527800
 H                 -4.98598100   -2.45657900   -1.04424400
 H                 -2.06625100   -3.29620300   -0.56321500
 H                 -1.77402500   -2.62309800    3.36079900
 C                 -4.25355200    1.17598800   -0.33109900
 O                 -4.68816500    0.61655200   -1.30216200
 O                 -4.10207300    2.51803900   -0.24162600
 C                 -4.45252800    3.28051300   -1.39505600
 C                 -3.35727200    3.14966400   -2.45661700
 O                 -2.20835100    2.85523600   -2.24760300
 O                 -3.84818100    3.46602400   -3.66264700
 C                 -2.92921700    3.42664400   -4.75724100
 H                 -2.52528900    2.41118700   -4.88376000
 H                 -3.49966200    3.72261100   -5.64583700
 H                 -2.09199700    4.12112500   -4.59027600
 C                 -4.62429600    4.73146400   -0.95930200
 H                 -4.89353900    5.35491300   -1.82402600
 H                 -5.42369700    4.80484400   -0.20753200
 H                 -3.69082900    5.11267700   -0.51868400
 C                 -4.79849600    0.82791300    2.11477600
 H                 -4.43384800    0.37341100    3.04689800
 H                 -4.88320700    1.91425500    2.25842100
 H                 -5.79484900    0.41746700    1.89051200
 H                 -2.81738000    0.89833600    1.20978700
 H                 -5.38192900    2.88581500   -1.83148700
102
catB-mesoB-TSalfa
 O                 -0.67176800    0.11521000    1.79752700
 C                  1.60491200   -1.34105200    2.65395000
 N                  1.53125000   -1.25651700    1.35753100
 C                  2.71947600   -1.52854200    0.60816600
 C                  3.40562500   -0.46665400    0.01866600
 C                  3.15694900   -2.86932500    0.45476300
 C                  2.92959300    0.94542900    0.20477600
 C                  4.55324900   -0.75792700   -0.80056200
 C                  4.27660800   -3.15388200   -0.28977200
 H                  2.57542700   -3.66484400    0.92393300
 C                  3.70201000    1.91380500    0.93501600
 C                  1.69770300    1.33617600   -0.31891300
 C                  5.26671200    0.25443400   -1.50724100
 C                  4.99640500   -2.11750600   -0.94361000
 H                  4.61270700   -4.18757000   -0.40528600
 C                  4.93208400    1.58867600    1.57781000
 C                  3.21280800    3.26057400    1.05081600
 C                  1.20915300    2.66072900   -0.19931900
 N                  0.87696100    0.32226900   -0.90450400
 C                  6.35870000   -0.05540200   -2.29163600
 H                  4.93676400    1.29073400   -1.42762500
 C                  6.13224900   -2.40099700   -1.75299400
 C                  5.64457500    2.53951800    2.27905800
 H                  5.30912000    0.56700500    1.51574400
 C                  3.97892300    4.21838000    1.77342400
 C                  1.96672600    3.60289300    0.45783600
 H                  0.23852600    2.90721100   -0.63491700
 C                  0.98890600    0.03853600   -2.17160300
 H                  6.88459700    0.74010500   -2.82571500
 C                  6.80359900   -1.39468900   -2.41293400
 H                  6.45866300   -3.44023700   -1.84782900
 C                  5.16945700    3.87083400    2.37424400
 H                  6.58261200    2.26313900    2.76723200
 H                  3.59747000    5.24029400    1.84982400
 H                  1.60483900    4.63069500    0.54663900
 H                  1.55003100    0.74188200   -2.80585400
 C                  0.52735300   -1.16766900   -2.79800700
 H                  7.67225800   -1.62631400   -3.03419800
 H                  5.74486600    4.61587700    2.92931000
 C                  0.58025400   -1.26359400   -4.21231000
 C                  0.19373800   -2.33053300   -2.01615300
 H                  0.85346400   -0.37196900   -4.78463100
 C                  0.29649000   -2.44784600   -4.86670900
 O                  0.14975100   -2.31246800   -0.71131300
 C                 -0.05061700   -3.54149600   -2.71537300
 H                  0.32648200   -2.50418500   -5.95648400
 C                 -0.01333500   -3.59136900   -4.09958100
 H                 -0.28189700   -4.42796900   -2.12135800
 H                 -0.22535300   -4.53758800   -4.60563400
 H                  2.53785400   -1.71991600    3.10152200
 C                  0.58953400   -0.89650200    3.56265700
 C                  0.74434400   -1.11089000    4.95459300
 C                 -0.49752800   -0.10319600    3.07277700
 C                 -0.14768900   -0.57025400    5.86324200
 H                  1.59104600   -1.71070600    5.30215700
 C                 -1.37575700    0.46998500    4.02863300
 C                 -1.20669200    0.22982100    5.38375700
 H                 -0.02869000   -0.74594900    6.93409300
 H                 -2.19341400    1.09431500    3.66516300
 H                 -1.90906700    0.67350900    6.09517000
 Al                -0.21016700   -0.80563100    0.28342500
 O                 -3.97725600   -0.47652800    0.31776500
 O                 -1.81924400   -0.50633800   -0.52362100
 C                 -3.75134700    0.82157800    0.81954000
 C                 -2.86492700   -1.23355600   -0.11906700
 C                 -3.38193600   -2.21483200   -1.18686600
 C                 -3.33225400   -2.88642100    1.61506400
 C                 -4.33170600   -3.53911700    0.64852400
 O                 -5.11576500   -4.36544300    1.04220600
 O                 -4.34939400   -3.13973000   -0.62864600
 O                 -2.38002900   -2.04842500    0.97803700
 C                 -2.58949900   -3.93851000    2.42843300
 H                 -1.95130600   -3.45037300    3.17985200
 H                 -3.31360400   -4.59040100    2.93492200
 H                 -1.95382100   -4.55409900    1.77346200
 C                 -4.02847300   -1.55425400   -2.38531100
 H                 -3.30484600   -0.88452100   -2.86977300
 H                 -4.35265900   -2.32102900   -3.10472600
 H                 -4.89080900   -0.95370500   -2.06891300
 H                 -2.50792300   -2.80781700   -1.49491400
 H                 -3.96114300   -2.27778500    2.29217800
 C                 -3.84866700    1.85293500   -0.30446100
 O                 -4.27780500    1.67994700   -1.41454600
 O                 -3.42415200    3.06672700    0.13550200
 C                 -3.58835300    4.15361600   -0.77220600
 C                 -2.64277300    4.00822000   -1.96559900
 O                 -1.55262100    3.49332300   -1.93622600
 O                 -3.16134000    4.60611700   -3.04501900
 C                 -2.36512500    4.58613400   -4.23172700
 H                 -2.19638900    3.55076700   -4.56323500
 H                 -2.93248400    5.13968300   -4.98961200
 H                 -1.38944400    5.06442500   -4.05710900
 C                 -4.80773200    1.10500600    1.89079500
 H                 -5.81902600    0.98622000    1.47234200
 H                 -4.69298300    0.39168200    2.72011200
 H                 -4.70024400    2.12659700    2.28314900
 C                 -3.29924500    5.43976400   -0.00671300
 H                 -3.42757400    6.31015300   -0.66695200
 H                 -3.99249100    5.53468000    0.84178600
 H                 -2.26931600    5.43137400    0.38024300
 H                 -4.61495400    4.15232900   -1.16836500
 H                 -2.74248100    0.91193300    1.24804400

