8
OTf-
 S                 -0.90580600   -0.00021000   -0.00007000
 O                 -1.23380100    1.02543900    0.99975100
 F                  1.42499700   -0.31388400    1.20826800
 F                  1.42437100    1.20364100   -0.33237500
 O                 -1.23501800   -1.37838800    0.38810400
 F                  1.42667700   -0.88918900   -0.87582800
 O                 -1.23520000    0.35282900   -1.38769600
 C                  0.94010700   -0.00013100   -0.00012200
6
NCMe (S)
 N                  0.00000000    0.00000000    1.43564000
 C                  0.00000000    0.00000000    0.27763800
 C                  0.00000000    0.00000000   -1.17808500
 H                  0.00000000    1.02843000   -1.54893200
 H                  0.89064600   -0.51421500   -1.54893200
 H                 -0.89064600   -0.51421500   -1.54893200
17
4-methylbenzaldehyde (A)
 O                  3.30690000   -0.54654800    0.00502700
 C                  2.50924600    0.37202900    0.00458900
 C                  1.04328000    0.20860700    0.00117300
 C                  0.22437200    1.34049200   -0.00149400
 C                 -1.15892300    1.20153200   -0.00826200
 C                 -1.74986700   -0.06614500   -0.01016000
 C                 -0.91878400   -1.19659000   -0.00954000
 C                  0.46096600   -1.06460000   -0.00296100
 C                 -3.24707400   -0.22021300    0.01146900
 H                  2.86130100    1.42291400    0.00717900
 H                  0.67430300    2.33067800   -0.00154700
 H                 -1.79086500    2.08585500   -0.01354900
 H                 -1.36722800   -2.18669500   -0.01680200
 H                  1.10180400   -1.94163600   -0.00425000
 H                 -3.56425300   -1.09648400   -0.56269300
 H                 -3.74517000    0.66399500   -0.39712200
 H                 -3.60438900   -0.35691300    1.03967900
13
2-aminopyridine (B)
 C                  0.19365600    1.21301900   -0.00599700
 C                  0.90201000   -0.00641300   -0.00925600
 N                  0.28490000   -1.19556200   -0.00263400
 C                 -1.05539800   -1.20351500    0.00274500
 C                 -1.84191700   -0.06264600    0.00632200
 C                 -1.18742800    1.17342000    0.00359700
 N                  2.27805900   -0.02165500   -0.07030800
 H                  0.73451600    2.15446300   -0.01012700
 H                 -1.51902600   -2.18826600    0.00849100
 H                 -2.92391900   -0.13507100    0.01449700
 H                 -1.75533000    2.09962100    0.00959200
 H                  2.70479200   -0.89226900    0.22037800
 H                  2.75272100    0.79885000    0.28329900
32
Cat1
 S                 -0.33406300   -0.02167300   -1.26738200
 C                 -1.76514000   -0.16506700    1.10963200
 H                 -0.81316800   -0.22175500    1.62823100
 C                  1.82277500   -0.67443300    0.10349000
 C                  0.36413300    2.64649400   -0.68583600
 H                 -0.51213100    3.00209500   -1.21782600
 C                  1.76079600    0.79244900    0.11363200
 C                 -3.02795400   -0.00203300   -0.97840800
 H                 -3.04583100    0.06826600   -2.06168300
 C                  0.74952300   -1.26188900   -0.57473000
 C                 -1.82658200   -0.07372500   -0.28014600
 C                  0.64552700    1.29707600   -0.56224300
 C                 -2.95977000   -0.18518900    1.81633800
 H                 -2.93920800   -0.25853400    2.89867400
 C                  2.78046300   -1.51114900    0.67002000
 H                  3.63124800   -1.08999400    1.19601900
 C                  2.64162700    1.69792900    0.69815300
 H                  3.51889600    1.34128500    1.22812800
 C                 -4.21514300   -0.02057500   -0.24890000
 H                 -5.16443000    0.03614200   -0.77084200
 C                 -4.17881700   -0.11216400    1.13897300
 H                 -5.10718300   -0.12749100    1.70118100
 C                  0.58059500   -2.62860400   -0.71341600
 H                 -0.26455100   -3.05019100   -1.24679500
 C                  2.37969200    3.06197600    0.59384500
 H                  3.06474600    3.77023700    1.04860500
 C                  1.25532000    3.53432200   -0.08559000
 H                  1.07115000    4.60110600   -0.15476600
 C                  2.63010400   -2.89081200    0.55164000
 H                  3.37354600   -3.54594600    0.99420300
 C                  1.54381500   -3.44696200   -0.12628300
 H                  1.44613500   -4.52432400   -0.20604200
32
Cat2
 Se                -0.32811400   -0.03897800   -1.30305000
 C                 -1.66474200   -0.26770500    1.25433100
 H                 -0.67523600   -0.34681800    1.69344700
 C                  1.87547700   -0.62535500    0.22873600
 C                  0.36108200    2.69507300   -0.54641200
 H                 -0.50524700    3.03746300   -1.10261200
 C                  1.76539000    0.84463200    0.24283100
 C                 -3.09015400   -0.01071200   -0.70352200
 H                 -3.19345300    0.10587900   -1.77761800
 C                  0.85882500   -1.27630900   -0.47885700
 C                 -1.83346100   -0.12260100   -0.11977300
 C                  0.66893300    1.35023400   -0.46261600
 C                 -2.79638800   -0.30780100    2.05988400
 H                 -2.68453000   -0.42408400    3.13302200
 C                  2.83841900   -1.41289700    0.85706700
 H                  3.64635600   -0.95011500    1.41491400
 C                  2.59811600    1.75504900    0.89115700
 H                  3.46173100    1.40781400    1.44953100
 C                 -4.21559400   -0.04931300    0.11782200
 H                 -5.20333500    0.03717700   -0.32307100
 C                 -4.06729000   -0.19933400    1.49322200
 H                 -4.94543100   -0.23139900    2.13076400
 C                  0.75057200   -2.65081000   -0.58033000
 H                 -0.06036000   -3.10980100   -1.13574400
 C                  2.31012000    3.11657500    0.82197500
 H                  2.95986900    3.82230400    1.32980700
 C                  1.20243000    3.58719700    0.11531300
 H                  0.99357200    4.65127600    0.07656200
 C                  2.75209700   -2.80068800    0.76888800
 H                  3.50258100   -3.41058700    1.26187900
 C                  1.71840300   -3.41896100    0.06374200
 H                  1.66595100   -4.50148700    0.01207000
32
Cat3
 Te                -0.38224000   -0.03837500   -1.32882000
 C                 -1.68759200   -0.01190700    1.45709600
 H                 -0.66931100    0.00826500    1.83415000
 C                  1.90416900   -0.69451500    0.38330100
 C                  0.67942000    2.75832100   -0.47348200
 H                 -0.11984300    3.19104600   -1.06612600
 C                  1.86054200    0.78497300    0.36789700
 C                 -3.25273700   -0.06636100   -0.40373400
 H                 -3.44499100   -0.08977800   -1.47262200
 C                  0.91202100   -1.36664900   -0.34689200
 C                 -1.94853300   -0.04287100    0.08792300
 C                  0.83710300    1.38361800   -0.38333700
 C                 -2.75812200   -0.00473700    2.34570200
 H                 -2.56709400    0.02042700    3.41401200
 C                  2.84172500   -1.46581100    1.07269600
 H                  3.63035000   -0.98856000    1.64574700
 C                  2.74276200    1.62297100    1.05181200
 H                  3.54595500    1.20270900    1.64824400
 C                 -4.31568900   -0.05886900    0.49804900
 H                 -5.33492300   -0.07682300    0.12498200
 C                 -4.06800600   -0.02780200    1.86728600
 H                 -4.89756400   -0.02115200    2.56778300
 C                  0.83111800   -2.74974500   -0.40594000
 H                  0.05275000   -3.23939700   -0.98184000
 C                  2.59347900    3.00503700    0.97628100
 H                  3.28537500    3.64425800    1.51576300
 C                  1.57042300    3.57484000    0.22113500
 H                  1.46372700    4.65355200    0.16923400
 C                  2.76970800   -2.85549500    1.02831400
 H                  3.50332100   -3.44302200    1.57151400
 C                  1.77206700   -3.49885800    0.29844100
 H                  1.72560800   -4.58285000    0.27250100
21
Cat4
 C                 -0.72934800    0.60784500    0.00031000
 C                  2.63516700   -0.97131000    0.00037800
 H                  3.00770200   -1.98908100    0.00108900
 C                  0.72934100    0.60785300    0.00006700
 C                 -1.29488000   -0.66164600   -0.00057900
 C                  1.29489100   -0.66162700    0.00033400
 C                 -1.61965900    1.68277700    0.00145000
 H                 -1.23738100    2.69807000    0.00319200
 C                  1.61966600    1.68277700   -0.00099200
 H                  1.23739900    2.69807500   -0.00243500
 C                 -2.63516700   -0.97130200   -0.00136700
 H                 -3.00770100   -1.98907300   -0.00193800
 C                  2.98774700    1.43362300   -0.00086400
 H                  3.67939900    2.26926700   -0.00155000
 C                  3.49086600    0.13063900    0.00014400
 H                  4.56187400   -0.03989400    0.00062200
 C                 -2.98774400    1.43363100    0.00074300
 H                 -3.67939000    2.26928000    0.00147000
 C                 -3.49085800    0.13064700   -0.00077000
 H                 -4.56186800   -0.03987700   -0.00129800
 Cl                -0.00001000   -1.91413000    0.00045400
21
Cat5
 C                  0.73084900    0.90755500    0.00015300
 C                 -2.69604100   -0.59777900   -0.00035300
 H                 -3.11471900   -1.59771500   -0.00083700
 C                 -0.73084800    0.90755500    0.00015300
 C                  1.34291700   -0.34239900    0.00014300
 C                 -1.34292700   -0.34239000    0.00012100
 C                  1.58831800    2.01016300    0.00037400
 H                  1.17359700    3.01257000    0.00066200
 C                 -1.58832900    2.01015800    0.00035900
 H                 -1.17361100    3.01256700    0.00065900
 C                  2.69603900   -0.59776700   -0.00029600
 H                  3.11472100   -1.59770100   -0.00077100
 C                 -2.96445000    1.81375800   -0.00015500
 H                 -3.62301400    2.67562900   -0.00002100
 C                 -3.51471500    0.53097800   -0.00047900
 H                 -4.59075900    0.39636500   -0.00091700
 C                  2.96444300    1.81376800   -0.00018900
 H                  3.62299800    2.67564500   -0.00010800
 C                  3.51470800    0.53099000   -0.00049200
 H                  4.59075300    0.39638100   -0.00097300
 Br                 0.00000700   -1.73832300    0.00017900
21
Cat6
 C                  0.73422200    1.18268400   -0.00071600
 C                 -2.75795100   -0.22326500   -0.00181200
 H                 -3.20859300   -1.20863600   -0.00299700
 C                 -0.73419300    1.18269800    0.00000700
 C                  1.38817900   -0.05024500    0.00179100
 C                 -1.38816400   -0.05022700   -0.00139200
 C                  1.55151000    2.31906900   -0.00420400
 H                  1.10245800    3.30655400   -0.00889800
 C                 -1.55145500    2.31910200    0.00288300
 H                 -1.10238100    3.30658200    0.00649900
 C                  2.75795700   -0.22331400    0.00341100
 H                  3.20857600   -1.20869300    0.00584900
 C                 -2.93450700    2.18902000    0.00254900
 H                 -3.55144200    3.08174400    0.00459800
 C                 -3.53780700    0.93140600   -0.00019400
 H                 -4.61906800    0.84131900   -0.00057200
 C                  2.93456000    2.18896400   -0.00249300
 H                  3.55151000    3.08167700   -0.00483500
 C                  3.53783500    0.93134500    0.00201900
 H                  4.61909300    0.84124000    0.00377500
 I                 -0.00002400   -1.66462600   -0.00027400
40
Cat1OTf
 S                  0.85683100    0.04219300   -0.54604300
 C                  1.13031300    1.51272400    1.80136200
 H                  2.04397400    0.95873400    1.99329200
 C                  2.96201900   -1.34741300    0.24036200
 C                  2.72811000    1.72561600   -1.81867400
 H                  1.92517700    2.36840200   -2.16472500
 C                  3.48657900   -0.24558200   -0.57530900
 C                 -0.81357500    1.95790400    0.39075500
 H                 -1.39610500    1.72549900   -0.49514500
 C                  1.56923200   -1.31299700    0.37887400
 C                  0.35754900    1.26335900    0.66925600
 C                  2.48167100    0.60587900   -1.04225100
 C                  0.69834600    2.49250600    2.68653200
 H                  1.27952700    2.70126600    3.57889700
 C                  3.66372500   -2.37297900    0.86827900
 H                  4.74322500   -2.43260200    0.77413400
 C                  4.80787800    0.04140900   -0.90909200
 H                  5.61146000   -0.60296900   -0.56650900
 C                 -1.22698800    2.93914400    1.28894500
 H                 -2.14322300    3.48717500    1.09523300
 C                 -0.47630800    3.20249000    2.43053100
 H                 -0.80702300    3.96342400    3.13056900
 C                  0.84923600   -2.24490600    1.10757700
 H                 -0.23072700   -2.18518200    1.17603200
 C                  5.08186200    1.16637100   -1.68288000
 H                  6.11087200    1.39560800   -1.94069400
 C                  4.05780500    2.00311100   -2.13064800
 H                  4.29371600    2.87628700   -2.72992500
 C                  2.96328900   -3.31718400    1.61470200
 H                  3.50800600   -4.11666500    2.10679700
 C                  1.57428800   -3.25461700    1.73767900
 H                  1.04762200   -4.00137700    2.32261600
 S                 -2.79779700   -0.87571800   -0.99614800
 O                 -2.38339700    0.15230600   -1.96288200
 F                 -5.21014000    0.18480000   -1.00063100
 F                 -3.86690700    1.05948000    0.45079400
 O                 -3.37051800   -2.09378800   -1.57498300
 F                 -4.72101400   -0.89470900    0.81017500
 O                 -1.83963900   -1.09717800    0.10346100
 C                 -4.22837100   -0.08784400   -0.13488600
40
Cat2OTf
 Se                -0.65000900    0.04018300   -0.84234400
 C                 -0.19384700   -0.59449600    1.95846500
 H                 -0.64299600    0.36025900    2.20719800
 C                 -2.86860800    1.27135400    0.24432500
 C                 -2.63557400   -2.02835200   -1.45497200
 H                 -1.84929400   -2.60561300   -1.93088800
 C                 -3.36052000   -0.01393200   -0.27626000
 C                  0.53490000   -2.21850600    0.30281300
 H                  0.65065900   -2.49786700   -0.73890300
 C                 -1.49644400    1.49549600    0.06488600
 C                 -0.04562800   -1.00110700    0.63993900
 C                 -2.38014400   -0.78823200   -0.89984800
 C                  0.25323600   -1.44520800    2.96637100
 H                  0.14722700   -1.14308500    4.00361000
 C                 -3.62155700    2.25831800    0.87717800
 H                 -4.68671500    2.11822400    1.03202000
 C                 -4.66138500   -0.51274900   -0.21926000
 H                 -5.45115300    0.06043800    0.25617500
 C                  0.96707400   -3.06283700    1.31998100
 H                  1.42043100   -4.01684800    1.07028700
 C                  0.82773300   -2.67487600    2.65071100
 H                  1.17101100   -3.33110600    3.44460200
 C                 -0.86238700    2.65498200    0.47888200
 H                  0.20018200    2.79276400    0.32137500
 C                 -4.93969500   -1.76097600   -0.77121300
 H                 -5.95166800   -2.15064800   -0.72259000
 C                 -3.93964500   -2.51527500   -1.38562300
 H                 -4.17460600   -3.48468200   -1.81301800
 C                 -3.00028600    3.42725600    1.30879000
 H                 -3.59065700    4.19333700    1.80175400
 C                 -1.63481400    3.62759600    1.11166700
 H                 -1.16535800    4.54486600    1.45184800
 S                  2.77002500    0.69781100   -1.08799400
 O                  2.30082400   -0.49332400   -1.80798900
 F                  4.96106000   -0.62027500   -0.46599700
 F                  3.36556600   -0.83282100    0.97866600
 O                  3.57219300    1.64090700   -1.86959400
 F                  4.49211300    1.00928200    0.87984100
 O                  1.73958000    1.32363000   -0.22934200
 C                  3.96316200    0.02378100    0.14765700
40
Cat3OTf
 C                  1.65294400    1.83318700    1.55735400
 H                  2.35605600    1.01355800    1.67484500
 C                  2.10510400   -1.83814100    0.58707100
 C                  3.60897300    0.71612500   -1.71763800
 H                  3.25389900    1.54790200   -2.31832500
 C                  3.15208700   -1.12417600   -0.17907200
 C                 -0.18364400    2.88467900    0.36660200
 H                 -0.91907200    2.87292300   -0.43077600
 C                  0.78679900   -1.37149500    0.45936900
 C                  0.71847200    1.83434700    0.52353700
 C                  2.72492900   -0.04222400   -0.96231600
 C                  1.67757500    2.90133800    2.45000000
 H                  2.40082800    2.90522600    3.25971800
 C                  2.33391200   -2.92936400    1.42776400
 H                  3.33751400   -3.32199100    1.55653700
 C                  4.51306600   -1.43781900   -0.16841400
 H                  4.88278300   -2.27028200    0.42169000
 C                 -0.14645600    3.94984200    1.26408300
 H                 -0.84914500    4.76961100    1.15054400
 C                  0.77937900    3.95699900    2.30396600
 H                  0.80151000    4.78617300    3.00482700
 C                 -0.27746800   -1.95599300    1.12929400
 H                 -1.28234200   -1.56885200    1.01073600
 C                  5.40776400   -0.67897500   -0.91752600
 H                  6.46397300   -0.92971500   -0.89909400
 C                  4.96468800    0.39453600   -1.68810200
 H                  5.67123500    0.97978100   -2.26817100
 C                  1.27504900   -3.52458800    2.10749600
 H                  1.46926700   -4.37341000    2.75595100
 C                 -0.02409700   -3.04371500    1.96307100
 H                 -0.84458900   -3.51363300    2.49608700
 S                 -3.10872000    0.07812900   -0.97344600
 O                 -3.77219400    1.25076300   -1.54541400
 F                 -4.69423600    0.28505400    1.12054000
 F                 -3.86277200   -1.69142900    0.82717700
 O                 -2.82958600   -1.02490800   -1.89655200
 F                 -5.45867000   -0.98849400   -0.45285100
 O                 -1.98440800    0.40032000   -0.05651000
 C                 -4.35352400   -0.61736800    0.19821100
 Te                 0.64490200    0.24911300   -0.87565200
29
Cat4OTf
 C                  2.90649300    0.98084400   -0.09214400
 C                  2.22191400   -2.65871200    0.06607400
 H                  1.33087200   -3.26816900    0.16251400
 C                  3.27211700   -0.43059100   -0.08953400
 C                  1.53825400    1.20535900    0.01841900
 C                  2.17984100   -1.28226400    0.02984900
 C                  3.72267600    2.10931100   -0.17927100
 H                  4.79736500    1.98950400   -0.26749800
 C                  4.53077800   -1.02551500   -0.18226800
 H                  5.41612400   -0.40512500   -0.27602300
 C                  0.91024500    2.42970600    0.05310300
 H                 -0.16467100    2.52311000    0.14648000
 C                  4.62929600   -2.41238900   -0.15144900
 H                  5.60681900   -2.87705500   -0.22422700
 C                  3.49500100   -3.21950000   -0.02941200
 H                  3.59696800   -4.29905900   -0.00582800
 C                  3.14197900    3.37252000   -0.15127200
 H                  3.77641900    4.25006800   -0.21749500
 C                  1.75907400    3.53304800   -0.03636300
 H                  1.32674700    4.52754000   -0.01414400
 S                 -2.72440500   -0.07033500    0.70164000
 O                 -2.13219200   -1.40990600    0.81987800
 F                 -4.88231400   -1.17760800   -0.32006500
 F                 -3.37434800   -0.66488200   -1.78384800
 O                 -3.52713100    0.37343100    1.84362600
 F                 -4.59001200    0.88871700   -0.89581200
 O                 -1.80047100    0.94691800    0.15829400
 C                 -3.96292400   -0.26597000   -0.65176400
 Cl                 0.65492800   -0.35471400    0.13348900
29
Cat5OTf
 C                  2.75462900    1.08592600   -0.10411200
 C                  2.39140900   -2.62248800    0.04127700
 H                  1.57754900   -3.32691300    0.17503000
 C                  3.20628200   -0.30425000   -0.13466800
 C                  1.38587600    1.27168000    0.08040000
 C                  2.20177000   -1.25535100    0.02953500
 C                  3.52943600    2.24165500   -0.23160900
 H                  4.60130900    2.15762300   -0.37816500
 C                  4.50836500   -0.78040700   -0.30268600
 H                  5.32745200   -0.08103700   -0.43347000
 C                  0.73587400    2.48538200    0.14938200
 H                 -0.33438700    2.55676000    0.29884800
 C                  4.74449700   -2.15003300   -0.29933100
 H                  5.75777500   -2.51499900   -0.43045700
 C                  3.70217000   -3.06333900   -0.12932300
 H                  3.90487500   -4.12896500   -0.12794300
 C                  2.92122900    3.48980400   -0.16972100
 H                  3.52938000    4.38276900   -0.26870000
 C                  1.54355000    3.61385900    0.01855200
 H                  1.08527400    4.59578500    0.06670600
 S                 -2.86658500   -0.17434500    0.74272000
 O                 -2.26239700   -1.51412600    0.77616900
 F                 -4.79576500   -1.13060600   -0.76595100
 F                 -3.07761900   -0.41695800   -1.86986700
 O                 -3.84870400    0.11621900    1.78615800
 F                 -4.46252600    0.99615400   -0.99325700
 O                 -1.88081700    0.90438800    0.49966900
 C                 -3.85810500   -0.18057700   -0.81190300
 Br                 0.47922200   -0.42662300    0.24473100
29
Cat6OTf
 C                  2.72542300    1.19894400   -0.13502800
 C                  2.81394800   -2.54933800    0.12174200
 H                  2.08972600   -3.34546200    0.25199300
 C                  3.30448700   -0.15139000   -0.09650100
 C                  1.34167300    1.32493100    0.00469300
 C                  2.42539600   -1.22312500    0.07057300
 C                  3.44210100    2.38943900   -0.30575700
 H                  4.52024100    2.35779100   -0.42358700
 C                  4.66446600   -0.46115800   -0.21391600
 H                  5.39388000    0.33171200   -0.34338900
 C                  0.64783900    2.51852800   -0.01043700
 H                 -0.42940600    2.54649600    0.10292000
 C                  5.08879900   -1.78315500   -0.16378100
 H                  6.14699600   -2.00535200   -0.25605300
 C                  4.17394700   -2.82319300    0.00184500
 H                  4.51596000   -3.85238200    0.03999600
 C                  2.78250600    3.61164200   -0.32818600
 H                  3.35504400    4.52350900   -0.46355700
 C                  1.39741500    3.68064500   -0.18116000
 H                  0.89106100    4.64011800   -0.20050200
 S                 -3.29710200    0.36717600    0.67044200
 O                 -3.21683900   -0.62294200    1.74766000
 F                 -4.96558600   -1.20860400   -0.62295300
 F                 -2.87768500   -1.60495500   -1.02650300
 O                 -4.36477100    1.36190800    0.77953600
 F                 -3.83860600    0.12515400   -1.90026500
 O                 -1.98663800    0.92664100    0.25889700
 C                 -3.77297800   -0.63507800   -0.80388900
 I                  0.41024300   -0.58087900    0.23514500
38
Cat1S
 C                  0.16697000   -1.52644300    1.60861900
 H                 -0.71874100   -0.96814800    1.89539700
 C                 -1.72129600    1.42687500    0.31063600
 C                 -1.92987300   -1.65430900   -1.74315000
 H                 -1.21501900   -2.33816800   -2.18887300
 C                 -2.40889200    0.35448100   -0.41932500
 C                  1.94285300   -1.99012400   -0.00348800
 H                  2.42719000   -1.77987500   -0.95127000
 C                 -0.32642700    1.32374000    0.25208700
 C                  0.80994100   -1.28836900    0.39568000
 C                 -1.52431400   -0.55020200   -1.01312100
 C                  0.68899400   -2.50138600    2.44856800
 H                  0.20639200   -2.70113100    3.39958900
 C                 -2.27676400    2.47495600    1.03967000
 H                 -3.35453800    2.58526800    1.10623500
 C                 -3.77601000    0.13969000   -0.57203800
 H                 -4.49088400    0.82679200   -0.13096400
 C                  2.44793000   -2.96743400    0.85156600
 H                  3.33142200   -3.52628600    0.56114000
 C                  1.82512100   -3.21885900    2.07048200
 H                  2.22575000   -3.97859100    2.73426000
 C                  0.53429000    2.20484700    0.88435200
 H                  1.60973900    2.08959100    0.81411800
 C                 -4.21030700   -0.96773500   -1.29642800
 H                 -5.27510300   -1.14012700   -1.41605000
 C                 -3.30237300   -1.85886700   -1.87184300
 H                 -3.66363000   -2.71668700   -2.42909200
 C                 -1.43177600    3.37240100    1.68804100
 H                 -1.86209800    4.18826200    2.25993600
 C                 -0.04418500    3.24022200    1.61617700
 H                  0.59569700    3.94847700    2.13188200
 N                  3.10032900    1.00434700   -0.81833800
 C                  4.06627600    1.31354100   -1.37610000
 C                  5.28260000    1.70001400   -2.07498500
 H                  5.02658800    2.25490200   -2.98148700
 H                  5.89578500    2.33141100   -1.42660100
 H                  5.84935400    0.80586000   -2.34803900
 S                  0.17707700   -0.06713900   -0.75463900
38
Cat2S
 C                  1.22062300   -0.33028800    1.46085300
 H                  0.59766800    0.49727000    1.78189300
 C                 -1.94262200    1.15485300    0.31611200
 C                 -1.77091000   -2.36242800   -0.89901700
 H                 -1.07255800   -2.94956400   -1.48627100
 C                 -2.40045900   -0.23192600    0.13092000
 C                  1.97501500   -1.85755100   -0.27804500
 H                  1.92676300   -2.19198600   -1.30998400
 C                 -0.70089500    1.44826100   -0.26390700
 C                  1.18222300   -0.79924700    0.15397500
 C                 -1.53494000   -1.02903300   -0.62165200
 C                  2.08723200   -0.94846500    2.35834700
 H                  2.13569700   -0.59303100    3.38269300
 C                 -2.60452800    2.17183600    1.00131100
 H                 -3.56924400    1.98356100    1.46192400
 C                 -3.56922300   -0.81259700    0.62033000
 H                 -4.26762800   -0.22685900    1.20952800
 C                  2.82787300   -2.47309100    0.63388600
 H                  3.45045200   -3.30170000    0.31205300
 C                  2.88491500   -2.01587900    1.94884900
 H                  3.55670400   -2.49034200    2.65736900
 C                 -0.10652300    2.69621300   -0.18950800
 H                  0.85105100    2.89149700   -0.65792700
 C                 -3.82980300   -2.15474500    0.35394100
 H                 -4.73858800   -2.60604700    0.73931500
 C                 -2.94283700   -2.92643900   -0.39755300
 H                 -3.16198600   -3.97092800   -0.59366500
 C                 -2.01946500    3.43209500    1.09512300
 H                 -2.53767000    4.22070800    1.63154900
 C                 -0.78293100    3.69578200    0.50687400
 H                 -0.34095800    4.68326700    0.58848000
 N                  2.54034300    1.47096100   -1.74016700
 C                  3.38042900    1.25339700   -0.97267700
 C                  4.41925900    0.96407100    0.00180600
 H                  5.38006900    1.34067700   -0.35883800
 H                  4.17583000    1.44563000    0.95238400
 H                  4.48593000   -0.11731100    0.15015400
 Se                 0.02092500   -0.06354400   -1.17762600
38
Cat3S
 C                  0.48838800   -1.29810000    1.68660000
 H                 -0.43928200   -0.78511800    1.92294900
 C                 -1.85475800    1.38842600    0.45516300
 C                 -2.37434300   -1.95288300   -1.18421700
 H                 -1.78595900   -2.63995900   -1.78395400
 C                 -2.56144000    0.15580800    0.03957000
 C                  2.24042700   -1.87749900    0.10719500
 H                  2.67599500   -1.80633700   -0.88482300
 C                 -0.52051900    1.53134900    0.04047200
 C                  1.05431700   -1.21431600    0.41592900
 C                 -1.83008900   -0.75914300   -0.73173400
 C                  1.12877900   -2.05553400    2.66319100
 H                  0.69449000   -2.12619100    3.65556500
 C                 -2.41180900    2.40782800    1.22977400
 H                 -3.43921000    2.33605800    1.57249700
 C                 -3.88265200   -0.16290400    0.36007300
 H                 -4.48349500    0.51573300    0.95678600
 C                  2.87178600   -2.63307200    1.09336300
 H                  3.79688100   -3.15166000    0.86138600
 C                  2.31757300   -2.72093200    2.36758600
 H                  2.81255100   -3.30970700    3.13392500
 C                  0.24445200    2.64225400    0.36369100
 H                  1.27054300    2.72880800    0.02318100
 C                 -4.43851100   -1.35933600   -0.08429100
 H                 -5.46757700   -1.59370800    0.16993300
 C                 -3.69392400   -2.25306000   -0.85163200
 H                 -4.13895300   -3.18169700   -1.19439700
 C                 -1.65247900    3.52402700    1.56865000
 H                 -2.09888700    4.30807300    2.17241200
 C                 -0.33263800    3.64588300    1.14003300
 H                  0.25040700    4.52173000    1.40663500
 Te                 0.12447000   -0.10007900   -1.11941300
 N                  2.90797300    1.16700800   -1.02709000
 C                  4.05075400    1.23222100   -0.85598600
 C                  5.48634600    1.30257700   -0.63583100
 H                  5.96689400    1.79105000   -1.48740200
 H                  5.69108100    1.87446100    0.27299800
 H                  5.88830700    0.29194900   -0.52417900
27
Cat4S
 C                  1.10265400    1.20264300    0.01594600
 C                  1.92006400   -2.41585900   -0.04561400
 H                  1.34619900   -3.33350100   -0.10361100
 C                  1.99806200    0.05161800    0.03027100
 C                 -0.24514900    0.86993100   -0.06672800
 C                  1.33674200   -1.16846500   -0.04137900
 C                  1.40612200    2.56358100    0.07369300
 H                  2.44175500    2.88011900    0.14134500
 C                  3.39095100    0.00812000    0.10594900
 H                  3.95627100    0.93240100    0.16402500
 C                 -1.30709400    1.74399600   -0.09947100
 H                 -2.33507900    1.40927800   -0.16616700
 C                  4.03296100   -1.22525800    0.10517400
 H                  5.11560900   -1.26020800    0.16494500
 C                  3.31261400   -2.41995200    0.03095200
 H                  3.83442200   -3.37069600    0.03187400
 C                  0.37360700    3.49433000    0.04509700
 H                  0.61037300    4.55198500    0.09160800
 C                 -0.96182900    3.09438500   -0.04020700
 H                 -1.75182500    3.83731500   -0.06094300
 N                 -3.34344400   -0.81110200   -0.16190800
 C                 -4.45868500   -1.06477600    0.01413900
 C                 -5.86059300   -1.38387700    0.23565700
 H                 -6.03101000   -1.57146200    1.29903000
 H                 -6.48396600   -0.54596200   -0.08743200
 H                 -6.13000100   -2.27607700   -0.33583600
 Cl                -0.43595300   -0.92223400   -0.12860900
27
Cat5S
 C                  1.12880700    1.31569400    0.02043700
 C                  2.16358200   -2.27196800   -0.01273700
 H                  1.66483300   -3.23362700   -0.05930900
 C                  2.06511400    0.19295300    0.04093500
 C                 -0.22257700    0.98474500   -0.05098800
 C                  1.48430000   -1.07122700   -0.01735600
 C                  1.42749100    2.67973100    0.06238500
 H                  2.46167400    3.00219900    0.11970500
 C                  3.45932500    0.24072400    0.11146400
 H                  3.96633000    1.19860100    0.16094100
 C                 -1.27900600    1.86770700   -0.08582500
 H                 -2.30962300    1.53920500   -0.14255400
 C                  4.18785600   -0.94306500    0.11886500
 H                  5.27036700   -0.89889400    0.17493000
 C                  3.55276400   -2.18464000    0.05703000
 H                  4.13702600   -3.09846900    0.06360600
 C                  0.39979300    3.61470500    0.02999600
 H                  0.64235200    4.67155700    0.06320600
 C                 -0.93636000    3.21835200   -0.04300900
 H                 -1.72621000    3.96133700   -0.06732300
 N                 -3.30164800   -0.67808600   -0.11445200
 C                 -4.43181000   -0.86699700    0.04492900
 C                 -5.85237400   -1.10446800    0.24517200
 H                 -6.04822500   -1.27735100    1.30666200
 H                 -6.42054600   -0.23319100   -0.09105000
 H                 -6.16209100   -1.98260200   -0.32757700
 Br                -0.43559400   -0.94101800   -0.10079600
27
Cat6S
 C                  1.23945500    1.42157400   -0.00113400
 C                  2.44500400   -2.14077400   -0.00070500
 H                  1.99133500   -3.12496800    0.00172700
 C                  2.19433900    0.30614300   -0.00275500
 C                 -0.12280200    1.11678700    0.00300100
 C                  1.67810400   -0.99041900    0.00033300
 C                  1.57306200    2.78112200   -0.00326900
 H                  2.61652000    3.07950400   -0.00663900
 C                  3.58845600    0.42763600   -0.00743100
 H                  4.04415300    1.41203800   -0.01028400
 C                 -1.14166100    2.04871200    0.00541000
 H                 -2.18362700    1.74968100    0.00885900
 C                  4.39152100   -0.70581300   -0.00874400
 H                  5.47065600   -0.59234100   -0.01270300
 C                  3.82871900   -1.98230700   -0.00528700
 H                  4.46499500   -2.86135600   -0.00632500
 C                  0.57747500    3.74959800   -0.00105000
 H                  0.85519100    4.79859500   -0.00279700
 C                 -0.77052800    3.39144000    0.00333500
 H                 -1.54125000    4.15514700    0.00514700
 N                 -3.52818400   -0.47488600    0.01220500
 C                 -4.68283000   -0.55110100   -0.00141900
 C                 -6.13408000   -0.65109000   -0.02013200
 H                 -6.50989700   -0.74831900    1.00167500
 H                 -6.55910900    0.24597500   -0.47769300
 H                 -6.43359800   -1.52862400   -0.59928300
 I                 -0.44346200   -0.99226800    0.00475400
49
Cat1A
 C                 -4.18042300    0.27965900    1.52487400
 C                 -4.66013800   -0.92139800    0.99465800
 C                 -4.31996500   -1.25915600   -0.32484400
 C                 -3.51529600   -0.42840600   -1.08667300
 C                 -3.03247600    0.77007300   -0.54427500
 C                 -3.37938700    1.12219200    0.76197400
 C                 -2.15080300    1.65886900   -1.31800900
 O                 -1.66697500    1.38541800   -2.40402400
 C                 -5.53070400   -1.83922700    1.80950700
 H                 -4.43823800    0.55610700    2.54362700
 H                 -4.69656600   -2.18548800   -0.75144900
 H                 -3.26141500   -0.69189700   -2.10922200
 H                 -3.01302400    2.05519300    1.18291500
 H                 -1.93142100    2.63251600   -0.83954900
 H                 -5.70983300   -1.43580700    2.81002100
 H                 -6.50022800   -1.99077400    1.32153500
 H                 -5.06473800   -2.82546600    1.91621100
 S                  1.84061200    0.43244500   -1.21897200
 C                  0.44758800    1.34862200    1.01101400
 H                  0.45024200    0.32998400    1.38554100
 C                  1.72395900   -1.96664400   -0.13003000
 C                  4.33319600    0.66309500    0.07614400
 H                  4.46057700    1.66061500   -0.33165000
 C                  2.99907500   -1.38447700    0.30705100
 C                  1.02423000    2.96498800   -0.73006200
 H                  1.46673900    3.18461000   -1.69648000
 C                  0.97744300   -1.10531400   -0.94259300
 C                  1.01605000    1.67044100   -0.21939300
 C                  3.20826200   -0.09607400   -0.19317800
 C                 -0.13060400    2.37246500    1.75096900
 H                 -0.58551900    2.14673700    2.70967100
 C                  1.19787400   -3.22391400    0.15132700
 H                  1.75012300   -3.91972900    0.77467100
 C                  3.97893700   -1.93993300    1.12501000
 H                  3.85190900   -2.93883100    1.52993300
 C                  0.44475400    3.97734600    0.03131600
 H                  0.44063200    4.99418600   -0.34660900
 C                 -0.12931500    3.68089100    1.26441200
 H                 -0.58330900    4.47278600    1.85165200
 C                 -0.24787800   -1.43457900   -1.49513400
 H                 -0.79120500   -0.73984500   -2.12800500
 C                  5.11910700   -1.19510400    1.41845600
 H                  5.88278100   -1.62382100    2.05938300
 C                  5.29761300    0.09029900    0.90383900
 H                  6.19480300    0.65096500    1.14405200
 C                 -0.04206500   -3.57474400   -0.37851500
 H                 -0.45555300   -4.55382200   -0.15914600
 C                 -0.75902500   -2.69493700   -1.19047800
 H                 -1.72080200   -2.99089800   -1.59555300
49
Cat2A
 C                 -4.86538300    0.64431200    1.00077500
 C                 -5.38369100   -0.56713500    0.53376200
 C                 -4.78572500   -1.17176800   -0.58347600
 C                 -3.69535600   -0.58998800   -1.20754200
 C                 -3.17875000    0.62210300   -0.72847300
 C                 -3.77744100    1.23975400    0.37269600
 C                 -2.00410100    1.25133200   -1.34275500
 O                 -1.28716800    0.71898200   -2.17875200
 C                 -6.55431200   -1.22517600    1.21260500
 H                 -5.32078600    1.12489500    1.86218900
 H                 -5.18942300   -2.10697600   -0.96295000
 H                 -3.24575100   -1.05909600   -2.07772500
 H                 -3.37969800    2.18126200    0.74435600
 H                 -1.77950100    2.27365600   -0.98642900
 H                 -7.00001300   -0.56978200    1.96611800
 H                 -7.32790300   -1.49469800    0.48574800
 H                 -6.24047900   -2.15068600    1.70963900
 Se                 1.47180200    0.27833200   -1.22867700
 C                  0.11654500    1.11209700    1.20412300
 H                 -0.00498100    0.06268300    1.44810800
 C                  1.87322000   -1.95532700    0.32801400
 C                  4.20284400    0.86891800   -0.35398800
 H                  4.16897200    1.78149700   -0.93978500
 C                  3.12408800   -1.18577400    0.42599700
 C                  0.91716300    2.85676700   -0.29207300
 H                  1.41593300    3.13743100   -1.21488900
 C                  0.88932600   -1.37593500   -0.48334800
 C                  0.76625800    1.51597300    0.04484200
 C                  3.13119800   -0.00289300   -0.31706300
 C                 -0.39605000    2.09310000    2.04890200
 H                 -0.91372300    1.79740400    2.95578800
 C                  1.57940400   -3.16888300    0.94608200
 H                  2.31349700   -3.65011300    1.58438000
 C                  4.26465400   -1.50785700    1.15969500
 H                  4.30037400   -2.42062300    1.74625200
 C                  0.41018000    3.82612200    0.56816300
 H                  0.52448000    4.87659500    0.32088600
 C                 -0.24981100    3.44309500    1.73416900
 H                 -0.65381700    4.19903800    2.40030800
 C                 -0.34400800   -1.95697000   -0.71617200
 H                 -1.06713000   -1.48212300   -1.36795400
 C                  5.35885000   -0.64594300    1.13692900
 H                  6.24616100   -0.89773100    1.70925300
 C                  5.33273800    0.53215200    0.38993600
 H                  6.19415800    1.19212200    0.38503800
 C                  0.33528700   -3.76165200    0.74175800
 H                  0.11101800   -4.70491000    1.22975700
 C                 -0.61940500   -3.16714500   -0.08299100
 H                 -1.58164800   -3.64467500   -0.23646700
49
Cat3A
 C                  3.43756000   -0.00932200    1.63869100
 C                  4.05931200    1.18793300    1.27566300
 C                  4.30273200    1.43626700   -0.08526400
 C                  3.91068000    0.52876600   -1.05448000
 C                  3.27519700   -0.66268000   -0.68062600
 C                  3.05711200   -0.93275700    0.67031600
 C                  2.77402700   -1.60963900   -1.69173700
 O                  2.74804900   -1.39066500   -2.88960600
 C                  4.46144600    2.20449000    2.30966000
 H                  3.24650900   -0.21875300    2.68782300
 H                  4.79578000    2.36030200   -0.37663700
 H                  4.08110400    0.73317100   -2.10747200
 H                  2.57393800   -1.86225400    0.96097300
 H                  2.38895300   -2.56584400   -1.28639700
 H                  4.22299800    1.86474100    3.32143000
 H                  5.53720800    2.40757000    2.26015100
 H                  3.94477100    3.15589300    2.13787500
 Te                -1.35105500   -0.67904800   -1.23774900
 C                 -0.30902900   -1.17370400    1.61227700
 H                 -0.58886700   -0.14134500    1.79865900
 C                 -1.38942000    2.00697600   -0.06447000
 C                 -4.11560800   -0.57258900    0.18436500
 H                 -4.28505600   -1.58200700   -0.17587000
 C                 -2.68405400    1.40901500    0.33124800
 C                 -0.10130600   -3.07390600    0.11196400
 H                 -0.23069200   -3.51835000   -0.87043200
 C                 -0.53504000    1.21221100   -0.84471500
 C                 -0.46968300   -1.75174600    0.35438200
 C                 -2.94120700    0.10301400   -0.11228700
 C                  0.22865200   -1.93783800    2.64332400
 H                  0.35934100   -1.49413300    3.62529800
 C                 -0.95855700    3.29094200    0.27235400
 H                 -1.58636300    3.93737600    0.87705200
 C                 -3.66043000    2.03842900    1.10567700
 H                 -3.50315100    3.04841500    1.47088800
 C                  0.43805600   -3.82874800    1.15310200
 H                  0.72533300   -4.85999500    0.97391700
 C                  0.60005800   -3.26236300    2.41472400
 H                  1.01847700   -3.85338600    3.22361900
 C                  0.68968100    1.66361300   -1.31064500
 H                  1.31459400    1.03392200   -1.93351300
 C                 -4.84339300    1.37236600    1.41436700
 H                 -5.59406100    1.87459900    2.01655500
 C                 -5.07508100    0.07551800    0.96024700
 H                 -6.00205200   -0.43282400    1.20546000
 C                  0.27966800    3.75024100   -0.16933200
 H                  0.60217300    4.75102900    0.10077000
 C                  1.10041500    2.94841100   -0.95937200
 H                  2.05882200    3.32030600   -1.30696200
38
Cat4A
 C                  5.65042700   -1.23459300    0.85576900
 C                  6.23793100   -0.13385700    0.22549300
 C                  5.43018000    0.70830900   -0.55617000
 C                  4.07635300    0.46064000   -0.70182800
 C                  3.49612200   -0.64552300   -0.06441500
 C                  4.29133300   -1.49051100    0.71387400
 C                  2.06403100   -0.92928000   -0.19425200
 O                  1.28241800   -0.24810100   -0.84373200
 C                  7.70550200    0.16015400    0.37833400
 H                  6.26404400   -1.89463700    1.46257100
 H                  5.87938800    1.56568600   -1.05075100
 H                  3.45552800    1.11364200   -1.30800300
 H                  3.84227100   -2.34920300    1.20707100
 H                  1.70383300   -1.82512800    0.34387500
 H                  8.21785500   -0.62931800    0.93511600
 H                  8.18750700    0.26132900   -0.60043600
 H                  7.85579700    1.10682700    0.91033900
 C                 -3.07687000    1.16992200    0.16599500
 C                 -3.62939600   -2.47646300   -0.23326000
 H                 -3.00686000   -3.32536800   -0.49191300
 C                 -3.87240800   -0.05229700    0.16803200
 C                 -1.73910700    0.97404300   -0.15926900
 C                 -3.14287000   -1.19014400   -0.15585200
 C                 -3.46794000    2.48237400    0.43579000
 H                 -4.50100400    2.69231200    0.69275900
 C                 -5.22904600   -0.23064600    0.44103500
 H                 -5.84438200    0.62494300    0.69949900
 C                 -0.76474300    1.94173400   -0.24423300
 H                  0.26053400    1.71424900   -0.50770500
 C                 -5.77277200   -1.50886300    0.37671600
 H                 -6.82764700   -1.64851900    0.58759500
 C                 -4.98861700   -2.61655900    0.04524300
 H                 -5.43449200   -3.60413900    0.00005200
 C                 -2.52559100    3.50240200    0.36690400
 H                 -2.83027400    4.52238200    0.57573000
 C                 -1.19556400    3.23924600    0.03270900
 H                 -0.47523200    4.04878000   -0.01577800
 Cl                -1.42870300   -0.77468000   -0.47469700
38
Cat5A
 C                  5.77047500   -1.16443200    0.93767400
 C                  6.38470300   -0.11334200    0.24998100
 C                  5.59630300    0.71389700   -0.56678000
 C                  4.23497100    0.50036500   -0.69106300
 C                  3.62772500   -0.55523100    0.00527000
 C                  4.40362700   -1.38516800    0.81979500
 C                  2.19084400   -0.79883100   -0.09625000
 O                  1.42435400   -0.13741800   -0.78813800
 C                  7.86038300    0.14576500    0.38330600
 H                  6.37011400   -1.81308700    1.57005200
 H                  6.06670400    1.53212700   -1.10573100
 H                  3.62881200    1.14213200   -1.32329600
 H                  3.93305400   -2.20424000    1.35807400
 H                  1.80675100   -1.64345900    0.50454100
 H                  8.36289900   -0.66170600    0.92291600
 H                  8.33011200    0.25083000   -0.60070400
 H                  8.03824200    1.08135800    0.92667000
 C                 -2.91249500    1.26727900    0.19836400
 C                 -3.62140800   -2.38356200   -0.12102500
 H                 -3.05511100   -3.27520900   -0.36733200
 C                 -3.73115200    0.05575000    0.22450800
 C                 -1.56944200    1.09145800   -0.12681700
 C                 -3.05915000   -1.12435800   -0.08348200
 C                 -3.31885400    2.57914300    0.45480300
 H                 -4.35361900    2.78055800    0.71140200
 C                 -5.09190700   -0.05288800    0.51917000
 H                 -5.66403400    0.83540700    0.76613400
 C                 -0.61649600    2.08139300   -0.22186900
 H                  0.41317700    1.87472000   -0.48507200
 C                 -5.70239800   -1.30142600    0.49404100
 H                 -6.75981800   -1.38053100    0.72320600
 C                 -4.98056600   -2.45412700    0.17860400
 H                 -5.47384600   -3.41987800    0.16370000
 C                 -2.39730600    3.61657000    0.37553400
 H                 -2.72263200    4.63206500    0.57489000
 C                 -1.06406000    3.37491200    0.04193000
 H                 -0.35680500    4.19526200   -0.01660400
 Br                -1.19947500   -0.78245700   -0.45348300
38
Cat6A
 C                  6.02913500   -1.07818300    0.96186700
 C                  6.61808800   -0.01323700    0.27377100
 C                  5.80673800    0.80546800   -0.52901400
 C                  4.44762600    0.57005600   -0.63982500
 C                  3.86609800   -0.50021900    0.05573800
 C                  4.66490400   -1.32151900    0.85634700
 C                  2.43225300   -0.77469400   -0.03387000
 O                  1.64337100   -0.11876900   -0.70453000
 C                  8.09106000    0.26901900    0.39062200
 H                  6.64602200   -1.72006800    1.58455400
 H                  6.25771500    1.63443700   -1.06819100
 H                  3.82434600    1.20521300   -1.26206500
 H                  4.21407400   -2.15208100    1.39393600
 H                  2.07190300   -1.63742800    0.55531800
 H                  8.60971800   -0.52362700    0.93693600
 H                  8.55102200    0.36633400   -0.59889500
 H                  8.26042500    1.21477400    0.91875800
 C                 -2.80024600    1.41049700    0.18755700
 C                 -3.88998800   -2.18575000    0.06073900
 H                 -3.41934000   -3.14426300   -0.12584300
 C                 -3.70887200    0.25778600    0.25799000
 C                 -1.45849700    1.17059000   -0.11405600
 C                 -3.16808700   -1.00708400    0.02227300
 C                 -3.16024700    2.74689800    0.39837000
 H                 -4.18869100    2.99569800    0.63903700
 C                 -5.07744100    0.31560500    0.54479500
 H                 -5.55185200    1.27353600    0.73084800
 C                 -0.48447500    2.14327200   -0.22329000
 H                  0.54247300    1.89702600   -0.46442900
 C                 -5.83375500   -0.84884000    0.59004600
 H                 -6.89377500   -0.78556500    0.81352900
 C                 -5.24865500   -2.09285500    0.35289900
 H                 -5.84748400   -2.99693000    0.39305500
 C                 -2.21041800    3.75557400    0.29943500
 H                 -2.50867900    4.78572900    0.46474000
 C                 -0.88274100    3.46109400   -0.00911900
 H                 -0.14730400    4.25530600   -0.08501800
 I                 -1.08985700   -0.90978900   -0.40395600
45
Cat1B
 S                  0.38163500    0.05668100   -0.65638400
 C                  0.27836400    1.51986800    1.71173900
 H                  0.98794400    0.81506700    2.13292400
 C                  2.34747000   -1.33348100    0.42734400
 C                  2.42699800    1.58641300   -1.85319800
 H                  1.68447100    2.22267400   -2.32435000
 C                  2.98942600   -0.30739700   -0.40222300
 C                 -1.09509700    2.27213400   -0.16170500
 H                 -1.45559400    2.13332100   -1.17620200
 C                  0.94915100   -1.25308200    0.42199200
 C                 -0.18688200    1.38440800    0.40743500
 C                  2.06753200    0.53451200   -1.02836600
 C                 -0.19610500    2.58462700    2.46992200
 H                  0.14764800    2.70673700    3.49185300
 C                  2.94982100   -2.32756800    1.19333900
 H                  4.03098300   -2.41979600    1.21610400
 C                  4.34652300   -0.08173400   -0.61678400
 H                  5.08830900   -0.72011000   -0.14747800
 C                 -1.54903600    3.33794800    0.61021600
 H                 -2.25955900    4.04026100    0.18695700
 C                 -1.10445500    3.48976100    1.92105600
 H                 -1.46932200    4.31697500    2.52174500
 C                  0.13212100   -2.10841100    1.14283200
 H                 -0.94664800   -2.00468500    1.10111300
 C                  4.73488600    0.97477300   -1.43693900
 H                  5.79158400    1.15672400   -1.60472600
 C                  3.79035600    1.80288200   -2.04665700
 H                  4.11540000    2.62048700   -2.68142000
 C                  2.14925000   -3.19527000    1.93227400
 H                  2.61781600   -3.96758900    2.53393700
 C                  0.75800800   -3.08830100    1.91126300
 H                  0.15197400   -3.77247100    2.49582800
 C                 -4.38805400   -1.17382200   -1.61153100
 C                 -3.04597900   -1.38472800   -1.23461200
 N                 -2.51300000   -0.80434200   -0.15107300
 C                 -3.29817600   -0.01872000    0.60102700
 C                 -4.62660900    0.24232600    0.31723000
 C                 -5.17338600   -0.35376500   -0.82505100
 N                 -2.20540600   -2.16015000   -2.00114100
 H                 -4.78316400   -1.65535900   -2.50071600
 H                 -2.81892700    0.42412600    1.47165000
 H                 -5.21555700    0.88586700    0.96093200
 H                 -6.21161500   -0.17982000   -1.09285600
 H                 -1.41403600   -2.55177400   -1.50570300
 H                 -2.65579400   -2.82632500   -2.61556100
45
Cat2B
 Se                 0.26191600    0.01522400   -0.82455000
 C                  0.19931100    1.36391400    1.74330900
 H                  0.79237700    0.54542900    2.13690300
 C                  2.20236900   -1.44064400    0.48139000
 C                  2.60187000    1.55217200   -1.69408100
 H                  1.93621100    2.20480300   -2.24984700
 C                  2.93360500   -0.38245000   -0.23588900
 C                 -0.95821500    2.43160800   -0.11168900
 H                 -1.26567800    2.41186400   -1.15283700
 C                  0.80743700   -1.39341500    0.34564200
 C                 -0.20306000    1.39012200    0.41451900
 C                  2.11639900    0.47642200   -0.97310500
 C                 -0.18404300    2.41744100    2.56900600
 H                  0.11427100    2.41350300    3.61259300
 C                  2.75278700   -2.43961000    1.28232600
 H                  3.82818200   -2.50801700    1.41175700
 C                  4.30970800   -0.15858100   -0.24721700
 H                  4.97809400   -0.80584100    0.31194600
 C                 -1.33043200    3.48027300    0.72385400
 H                 -1.92476700    4.29778200    0.32858400
 C                 -0.94618000    3.46957000    2.06281500
 H                 -1.24248400    4.28377900    2.71692200
 C                 -0.04083100   -2.29080200    0.97136000
 H                 -1.11396500   -2.21837300    0.84318200
 C                  4.82087400    0.91409800   -0.97387800
 H                  5.89201100    1.09000000   -0.98013000
 C                  3.97906900    1.76507000   -1.69154600
 H                  4.39611700    2.59854000   -2.24746700
 C                  1.91539300   -3.35066300    1.92053500
 H                  2.34920800   -4.12540600    2.54496500
 C                  0.53116200   -3.27900000    1.77020100
 H                 -0.10902400   -3.99344700    2.27742700
 C                 -4.53097200   -0.94497300   -1.40107300
 C                 -3.12960000   -1.06086600   -1.29728700
 N                 -2.45721500   -0.59931500   -0.23362100
 C                 -3.15221400   -0.02906000    0.76317700
 C                 -4.52611600    0.12141600    0.75437200
 C                 -5.22259200   -0.34902700   -0.36552400
 N                 -2.38783200   -1.60849600   -2.31757000
 H                 -5.03955000   -1.32468500   -2.28158300
 H                 -2.55820600    0.32458000    1.60301300
 H                 -5.03600600    0.59012200    1.58833600
 H                 -6.30264900   -0.24985100   -0.42356000
 H                 -1.47350100   -1.95760800   -2.06076000
 H                 -2.88482000   -2.21820900   -2.95371800
45
Cat3B
 Te                 0.22980100    0.02950900   -0.97439000
 C                  0.30215700    1.65544800    1.63696800
 H                  1.09325400    0.97303600    1.93374200
 C                  2.21023300   -1.45330700    0.60898900
 C                  2.90487700    1.51881100   -1.57546500
 H                  2.33241400    2.17938500   -2.21955900
 C                  2.99641800   -0.39029100   -0.05776700
 C                 -1.32982200    2.41651000    0.00723700
 H                 -1.81439000    2.31408800   -0.95913000
 C                  0.82736200   -1.47924700    0.36282900
 C                 -0.31720100    1.54168800    0.39443000
 C                  2.28539600    0.47814600   -0.89705600
 C                 -0.11236800    2.65940200    2.50860700
 H                  0.36067500    2.75278600    3.48127400
 C                  2.74204400   -2.42843300    1.45534500
 H                  3.80597800   -2.44533500    1.66852300
 C                  4.37042300   -0.19098800    0.09340300
 H                  4.95495000   -0.84211800    0.73582500
 C                 -1.73244400    3.41973200    0.88573700
 H                 -2.52226600    4.10427600    0.59270300
 C                 -1.12785900    3.53773000    2.13462200
 H                 -1.44870700    4.31566300    2.82074500
 C                 -0.00758100   -2.43992500    0.91394000
 H                 -1.06871800   -2.44105500    0.69137800
 C                  4.99989500    0.85303200   -0.57875700
 H                  6.06765000    1.00164500   -0.45073800
 C                  4.27590500    1.70660900   -1.40956800
 H                  4.77650800    2.51879900   -1.92736000
 C                  1.91248100   -3.38962400    2.02562800
 H                  2.34056000   -4.14082300    2.68220900
 C                  0.54545200   -3.40090200    1.75849700
 H                 -0.09320500   -4.15793900    2.20233700
 C                 -4.76710400   -0.81433100   -1.04204100
 C                 -3.38096100   -0.97159700   -1.24975800
 N                 -2.48877300   -0.71615600   -0.28130200
 C                 -2.94554000   -0.33236600    0.92355600
 C                 -4.28319800   -0.15970600    1.21929600
 C                 -5.21009500   -0.40265200    0.19818200
 N                 -2.88951800   -1.34092700   -2.47892200
 H                 -5.45921200   -1.02076600   -1.85223800
 H                 -2.18182900   -0.15189000    1.67628700
 H                 -4.59364100    0.15407200    2.20938800
 H                 -6.27355500   -0.27571300    0.37828800
 H                 -1.98062400   -1.78653400   -2.47230200
 H                 -3.54829100   -1.78889400   -3.10263800
34
Cat4B
 C                  2.10721400    1.10444000   -0.05428300
 C                  2.19572700   -2.60190700   -0.07582700
 H                  1.45496200   -3.38793400   -0.16601800
 C                  2.75622000   -0.20000100    0.00959900
 C                  0.72680900    1.04254900   -0.21338500
 C                  1.86962900   -1.26399000   -0.10386600
 C                  2.67085900    2.37931800    0.01536500
 H                  3.74305300    2.48755000    0.14128100
 C                  4.10646800   -0.51623600    0.16428900
 H                  4.84052100    0.27733500    0.25742700
 C                 -0.13554000    2.10946400   -0.31854600
 H                 -1.20227400    1.97026400   -0.44739900
 C                  4.49070000   -1.85251700    0.19742400
 H                  5.54002200   -2.09933800    0.31944800
 C                  3.55312700   -2.88139000    0.07894900
 H                  3.87536400   -3.91665200    0.10881300
 C                  1.84640100    3.49558600   -0.07721100
 H                  2.28643100    4.48548600   -0.02119100
 C                  0.46582800    3.36600100   -0.24348400
 H                 -0.15855700    4.24983600   -0.31772400
 Cl                 0.18591100   -0.67710900   -0.27537200
 C                 -4.52651100   -0.60063400    1.01262500
 C                 -3.20568700   -0.11829300    0.91269200
 N                 -2.58235400    0.00429100   -0.26833800
 C                 -3.25095700   -0.33950700   -1.38038800
 C                 -4.54809100   -0.81965800   -1.38187700
 C                 -5.19146700   -0.95112900   -0.14573600
 N                 -2.47948600    0.19593700    2.03792900
 H                 -4.99801600   -0.68734700    1.98653900
 H                 -2.70328500   -0.21768100   -2.31225100
 H                 -5.04114900   -1.08072700   -2.31143700
 H                 -6.21032600   -1.32385400   -0.09223000
 H                 -1.71995900    0.85047800    1.89882800
 H                 -3.01876500    0.38925800    2.87206500
34
Cat5B
 C                  2.00072000    1.23192900   -0.06764900
 C                  2.47470500   -2.46418000    0.04652000
 H                  1.83277400   -3.33867100    0.03514800
 C                  2.75504200   -0.01874800    0.00184300
 C                  0.61487700    1.10812500   -0.13920900
 C                  1.98154000   -1.17600600   -0.00945300
 C                  2.50842500    2.53344700   -0.08185200
 H                  3.58044200    2.69217800   -0.02811800
 C                  4.14009900   -0.17941800    0.07704400
 H                  4.78759900    0.69125100    0.08988600
 C                 -0.28764700    2.14398800   -0.23452800
 H                 -1.35440900    1.97000800   -0.30261000
 C                  4.67928500   -1.45924000    0.13546200
 H                  5.75560800   -1.58067100    0.19577800
 C                  3.86042600   -2.59033900    0.12005800
 H                  4.29939800   -3.58105600    0.16661600
 C                  1.63936000    3.61497200   -0.16570200
 H                  2.04437500    4.62127800   -0.17508100
 C                  0.25903400    3.42649700   -0.24325900
 H                 -0.40720100    4.27954400   -0.31422300
 Br                 0.10075900   -0.76194000   -0.09673300
 C                 -4.63445200   -0.43063900    0.90108600
 C                 -3.26731300   -0.08827000    0.91929600
 N                 -2.52458900   -0.10994600   -0.19702400
 C                 -3.10566900   -0.45730500   -1.35726400
 C                 -4.43930000   -0.79685000   -1.46996200
 C                 -5.21235100   -0.78332700   -0.30181900
 N                 -2.62500100    0.23379800    2.08992100
 H                 -5.20805400   -0.40625800    1.82211900
 H                 -2.45347200   -0.45628200   -2.22799900
 H                 -4.86338200   -1.06560100   -2.43046600
 H                 -6.26599300   -1.04395600   -0.33838200
 H                 -1.80747700    0.82338300    1.99815500
 H                 -3.22033300    0.50796600    2.86089700
34
Cat6B
 C                  1.91344500    1.39401200   -0.10092300
 C                  2.97243000   -2.20125800    0.11275700
 H                  2.48072200   -3.16712100    0.14415700
 C                  2.82359300    0.24373300   -0.01109800
 C                  0.54074700    1.14310800   -0.14169500
 C                  2.24667400   -1.02621000    0.02938400
 C                  2.30368100    2.73728200   -0.15844700
 H                  3.35780200    2.99264800   -0.12658800
 C                  4.22053800    0.31381300    0.03267000
 H                  4.71789800    1.27757700   -0.00085000
 C                 -0.43342300    2.11478100   -0.25062500
 H                 -1.48456900    1.85613300   -0.29674500
 C                  4.97627200   -0.84899500    0.11493600
 H                  6.05876200   -0.77876900    0.14865000
 C                  4.36082700   -2.10035500    0.15586000
 H                  4.95934800   -3.00335600    0.22041300
 C                  1.35235600    3.74443900   -0.25905700
 H                  1.67541000    4.77945000   -0.30457700
 C                 -0.00741000    3.44007700   -0.30772800
 H                 -0.74535700    4.23105800   -0.39281900
 I                  0.12336500   -0.94884200   -0.03679500
 C                 -4.80916500   -0.06035600    0.85489000
 C                 -3.40238600    0.02866000    0.90805000
 N                 -2.63929700   -0.27233900   -0.15453000
 C                 -3.23971000   -0.66585700   -1.29049900
 C                 -4.60891600   -0.78084700   -1.43160600
 C                 -5.40377100   -0.46694500   -0.32176300
 N                 -2.75795700    0.38340200    2.06548300
 H                 -5.39716700    0.19197900    1.73171100
 H                 -2.57090000   -0.89714900   -2.11622200
 H                 -5.04343100   -1.10274900   -2.37092100
 H                 -6.48557700   -0.54100100   -0.38319700
 H                 -1.81145200    0.72652300    1.96099900
 H                 -3.30372200    0.89149000    2.74883600

