Version2.5 2023-01-04T11:22:56Z 10.1021/ja902302h Gaussian16 RevisionB.01 RPOIRIER 31-Dec-2022 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) GDB_13 Smiles: CC1=NC2C(N1)C21N=CNC1=C RHF 6-31G(d) (6D,7F) CC1=NC2C(N1)C21N=CNC1=C C1[X(C8H10N4)] 60 C1 200 CC1=NC2C(N1)C21N=CNC1=C CC1=NC2C(N1)C12N=CNC1=C CC1=NC2C(N1)C23N=CNC3=C InChIKey=SEPMBEFQZAOBSZ-UHFFFAOYSA-N InChI=1S/C8H10N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h3,6-7H,1H2,2H3,(H,9,10)(H,11,12) InChI=1/C8H10N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h3,6-7H,1H2,2H3,(H,9,10)(H,11,12)/f/h9,11H CC1=NC2C(N1)C21N=CNC1=C C01[X(C8H10N4)] 60 C1 200 CC1=NC2C(N1)C21N=CNC1=C C[C@@H]1N[C@@H]2[C@H](N1)[C@@]12NCN[C@@H]1C C[C@@H]1N[C@@H]2[C@H](N1)[C@]23NCN[C@@H]3C InChIKey=ZUWFIOVPBWJJOH-UIAUGNHASA-N InChI=1S/C8H16N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1 InChI=1/C8H16N4/c1-4-8(10-3-9-4)6-7(8)12-5(2)11-6/h4-7,9-12H,3H2,1-2H3/t4-,5-,6-,7+,8-/m1/s1 5.259288989241D+02 -2.632102252183D+03 701.1176450040 -526.4892476 1-A 1909.4161 43 157 200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -15.59887 -15.57223 -15.54462 -15.52544 -11.31355 -11.29907 -11.28379 -11.26385 -11.26237 -11.25538 -11.22366 -11.20289 -1.34408 -1.31691 -1.17930 -1.15112 -1.11924 -1.02456 -0.97716 -0.89294 -0.82113 -0.81673 -0.78702 -0.75120 -0.72284 -0.69335 -0.65701 -0.61859 -0.60676 -0.59478 -0.59125 -0.58434 -0.54822 -0.53960 -0.53721 -0.50195 -0.48562 -0.45352 -0.42839 -0.41702 -0.38068 -0.34996 -0.28200 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.15989 0.20080 0.22345 0.23408 0.24449 0.25947 0.28707 0.29190 0.29569 0.31170 0.31480 0.32948 0.33795 0.35896 0.37682 0.41609 0.42340 0.44885 0.45990 0.48237 0.49509 0.50815 0.53023 0.54219 0.55310 0.65141 0.67719 0.71226 0.74363 0.75246 0.76239 0.76661 0.78027 0.79930 0.81193 0.81735 0.84228 0.85044 0.86585 0.87092 0.89186 0.90408 0.92792 0.94378 0.96018 0.96382 0.97993 0.99946 1.01108 1.02304 1.05650 1.06402 1.07122 1.08016 1.09909 1.12429 1.13671 1.14661 1.16009 1.16402 1.17056 1.18370 1.18785 1.20720 1.21749 1.23810 1.25204 1.25818 1.29476 1.33948 1.35360 1.38563 1.40680 1.45266 1.49102 1.50457 1.52946 1.57420 1.61558 1.62806 1.66635 1.67877 1.70722 1.71510 1.72977 1.77363 1.79304 1.84120 1.84825 1.92420 1.95357 1.95852 1.97475 2.01918 2.05016 2.07151 2.10462 2.16750 2.17575 2.20173 2.23313 2.24530 2.28729 2.30719 2.31469 2.33769 2.34513 2.36326 2.44190 2.45513 2.49371 2.51217 2.53666 2.55073 2.55853 2.57569 2.59203 2.62068 2.66352 2.68876 2.70986 2.71844 2.77519 2.79653 2.81954 2.85336 2.88582 2.91366 2.93153 2.95142 2.99601 3.01823 3.04915 3.05700 3.11560 3.12371 3.19101 3.19942 3.21806 3.30415 3.39661 3.45134 3.46929 3.52904 3.57395 4.37385 4.44031 4.47436 4.53114 4.57484 4.61226 4.65926 4.79570 4.83021 4.98400 4.99249 5.12267 12.02434 -2.4046 1.7004 2.1192 3.6283 |XX|YY|ZZ|XY|XZ|YZ| -57.3514 -65.8870 -74.1930 -2.8683 5.5134 0.5907 |XX|YY|ZZ|XY|XZ|YZ| 8.4591 -0.0766 -8.3825 -2.8683 5.5134 0.5907 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -21.3377 13.6797 13.1171 -16.7465 33.3284 0.8691 1.3592 5.0556 -0.6118 3.1884 |XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY| -1556.1423 -480.5547 -225.4914 -47.9998 24.6939 -39.6409 1.6248 20.5600 2.2168 -361.8681 -365.2239 -129.4751 -5.1850 4.2674 4.0459 0 |0.59775921|0.01762816|0.60585099|0.00943639|-0.00859496|0.68319170|-0.22654628|0.07501657|-0.00520948|0.76148152|0.07727777|-0.14061029|0.00165323|-0.30228781|0.42595873|-0.00514633|-0.00309551|-0.10684869|-0.15559775|0.10334725|0.85998676|-0.01685818|0.00817856|0.03340172|-0.25952227|0.10003559|0.24931083|0.51962557|0.01081151|-0.00266248|-0.01855286|0.09677499|-0.13905063|-0.13355352|-0.20431476|0.22423428|0.00657104|0.00088086|0.00293566|0.19304527|-0.11887661|-0.49133238|-0.17661910|0.10741480|0.72723991|0.00531588|0.00637520|0.00236145|-0.05749602|0.03781099|0.02196859|-0.20469235|0.05904231|-0.01924483|0.55779046|0.00682790|0.01150153|-0.00186934|0.03423035|-0.01452639|-0.01909384|0.06331681|-0.11867180|0.00434409|-0.17253637|0.54897715|0.00275458|0.00155624|-0.00410173|0.03164461|-0.01169888|0.00721606|-0.07363581|0.02066704|-0.10922906|-0.00096531|0.21332350|0.62237674|0.00176521|0.00096285|-0.00030100|-0.04184168|0.01837457|-0.02774259|-0.00758522|0.02091304|-0.01695729|-0.05702552|0.01913613|0.03455687|0.56153497|0.00028632|0.00236355|0.00121800|0.03212264|-0.01365891|0.02719423|0.00437914|-0.00891999|0.00201131|0.01995504|-0.05478783|0.01584179|-0.16198591|0.56180866|-0.00238874|-0.00242465|-0.00720971|-0.02727627|0.01179839|0.00563693|-0.02238893|0.02455395|-0.03228378|-0.03076830|-0.02465356|-0.22947048|-0.01723682|-0.20435071|0.62153810|-0.01156207|0.00795271|-0.03405368|-0.14736914|0.07237398|-0.08160741|0.01689288|0.00817098|0.00030489|-0.00194555|-0.00328018|0.01697295|-0.23445795|0.05124671|0.04145190|0.49703921|0.01039590|0.00037550|0.02139476|0.04375288|-0.12114166|0.00451249|0.00947615|0.03734884|0.00862825|0.01777223|-0.01810350|-0.02063141|0.08894603|-0.10582128|-0.02832079|-0.19838837|0.42421757|-0.00049280|0.00240793|0.00526371|-0.04557400|0.04339144|-0.23217145|0.01122965|-0.01540043|-0.10805047|0.01788945|-0.00160469|-0.04114464|0.02229308|-0.01833069|-0.11800908|0.04125689|0.24341456|0.77800562|0.00166660|0.00364068|0.00009903|-0.00647274|-0.00416674|-0.00498862|-0.03741897|-0.01381735|0.00424473|-0.10528425|-0.02850020|-0.08807423|-0.10392885|-0.03476114|0.09079179|-0.04481479|-0.01887904|0.00284057|0.66621366|-0.00097956|-0.00183709|0.00005286|0.00555905|0.00227434|-0.00086635|0.00877145|0.01671811|0.00056744|-0.03481356|-0.12266581|-0.08203815|-0.04086425|-0.13163243|0.08599280|0.01180212|0.01514574|-0.00005776|0.07170970|0.66189594|-0.00036423|0.00084548|-0.00096172|0.00242658|-0.00344291|0.00729881|-0.01375951|-0.00381204|-0.00706094|-0.04095629|-0.03743701|-0.07356859|0.04592475|0.04151973|-0.07514169|0.01073553|0.00475309|-0.00463539|-0.00255709|0.00942583|0.30254026|0.00035316|-0.00021297|0.00006009|0.00182852|-0.00131072|0.00016343|0.00148521|-0.00171178|-0.00145834|0.00097178|-0.02035260|0.00123736|0.00011465|-0.02180513|-0.00185816|0.00200146|-0.00176177|0.00124599|-0.10308306|-0.00378426|-0.00043551|0.85370346|0.00005878|-0.00032268|-0.00006161|0.00122816|0.00034055|0.00059995|0.00221439|-0.00100039|-0.00043188|-0.01052487|-0.01746010|-0.00091194|-0.00873329|-0.02185280|-0.00049928|0.00289854|-0.00014098|-0.00015201|0.06844749|-0.23123644|-0.00577189|0.17695425|0.51714112|-0.00004594|-0.00051435|0.00033383|-0.00047633|0.00005824|-0.00523696|0.00217798|0.00228527|0.00408147|0.01387912|-0.02485951|0.00123415|-0.01337310|0.02591526|0.00485955|-0.00210939|-0.00212683|0.00317515|0.00215542|-0.00614492|-0.09018395|0.01214467|0.01734464|0.11975349|-0.00019206|-0.00000573|-0.00007836|-0.00277491|-0.00027937|0.00048816|0.00002422|0.00062724|0.00069664|-0.00088768|0.00415475|0.00170409|-0.00100888|0.00500226|-0.00113130|-0.00015303|0.00106849|-0.00171136|-0.01552516|-0.04440871|-0.00160158|-0.61582067|-0.23886856|-0.01253282|0.95402737|-0.00009192|-0.00003408|0.00002273|0.00051021|0.00023713|-0.00033386|0.00105246|0.00125800|-0.00048284|0.00596301|-0.00453845|-0.00131823|0.00599447|-0.00530717|0.00097740|0.00120480|0.00141387|0.00097195|-0.06215064|-0.05994744|-0.00286760|-0.17744780|-0.21743273|-0.00733134|0.20548334|0.95925729|0.00000843|0.00000438|-0.00000592|-0.00010969|-0.00017949|-0.00010596|0.00010124|-0.00007841|-0.00025233|-0.00047378|-0.00210486|0.00004465|0.00106661|0.00158670|0.00010910|0.00002996|0.00075676|-0.00028248|-0.00268264|-0.00350047|0.00956873|-0.00753138|-0.00636542|-0.08426928|0.00815064|0.02851815|0.19120564|0.00032063|0.00025182|0.00008518|0.00138662|0.00011821|0.00012189|-0.00082461|-0.00197706|0.00038419|-0.00467030|0.00111139|0.00223685|-0.00389523|0.00086006|-0.00228439|-0.00135078|-0.00227375|-0.00016055|-0.03702125|-0.01742868|-0.00219824|-0.10565037|0.02202370|-0.00159647|-0.24968567|0.08896338|0.00216056|1.05036092|-0.00016327|-0.00014610|-0.00006381|-0.00194537|-0.00037486|0.00024497|0.00011144|0.00122532|0.00085709|-0.00234367|-0.00105766|0.00149897|-0.00279456|-0.00022739|-0.00133139|0.00012975|0.00134064|-0.00121337|-0.01663355|-0.01056859|0.00104740|0.03658238|0.01729088|-0.00377001|0.08051407|-0.24938463|0.00586381|0.03947527|0.68883388|-0.00004711|-0.00007902|-0.00001984|0.00017160|0.00005221|0.00041094|0.00039408|0.00051996|0.00022086|0.00084584|-0.00309697|-0.00107318|-0.00105649|0.00222980|-0.00103777|-0.00028045|-0.00045202|0.00019447|0.00136152|0.00315867|0.00038381|-0.00316337|-0.00184512|0.03623409|0.01312451|-0.00527022|-0.05420735|-0.09111520|0.01240776|0.06399958|-0.00007676|0.00027111|0.00015326|-0.00129612|0.00152447|0.00326498|0.00651113|-0.00257768|0.00027832|-0.02577255|-0.00869893|0.00331687|-0.02617585|-0.00745713|-0.00379174|0.00627991|-0.00016226|-0.00467814|-0.21136535|0.05992095|0.00234435|-0.02426677|0.01465081|0.00219876|0.04157492|0.01377449|0.00135202|-0.19439426|-0.06362910|0.00285925|0.68388787|0.00057322|0.00077614|0.00006222|0.00113916|-0.00020858|-0.00024731|-0.00287889|-0.00354234|0.00031268|-0.00476333|0.00945365|-0.00059477|-0.00373178|0.00932563|0.00012225|-0.00473849|-0.00395251|0.00048178|0.00148229|-0.11097109|-0.00203123|0.01308014|-0.03241123|-0.00027515|0.03809207|-0.08021933|-0.00705425|-0.05749772|-0.26134588|-0.00794852|-0.19635374|0.97612910|0.00047520|0.00053718|0.00063972|-0.00106467|0.00018696|-0.00765659|-0.00640572|-0.00385365|0.00210942|-0.02439132|0.01355612|0.00177156|0.02405442|-0.01324688|0.00189189|0.00868530|0.00282036|0.00108153|-0.00069916|-0.00209244|-0.08569552|0.00093990|-0.00134184|0.00132190|0.00029478|-0.00081089|0.00428926|0.00076694|-0.02340016|-0.05974717|-0.01511718|0.04985608|0.20445432|0.00009167|0.00005954|-0.00003003|0.00047271|-0.00045483|-0.00074060|-0.00215867|-0.00035784|0.00027763|0.00287055|0.00578298|-0.00052697|0.00274144|0.00578145|0.00081426|-0.00250058|-0.00102493|0.00096367|-0.01410084|0.02131214|0.00141955|-0.00258743|0.00797299|0.00004457|-0.01261507|-0.00475424|-0.00078058|0.03058611|-0.02371293|0.00016575|-0.25432050|0.20469740|0.01215782|0.78369679|-0.00008009|0.00000757|-0.00001680|-0.00102129|0.00023422|0.00109622|0.00178592|-0.00035459|0.00001664|-0.00601463|-0.00385452|0.00131343|-0.00638234|-0.00348847|-0.00117717|0.00177352|0.00047172|-0.00165332|0.02251691|0.01040448|0.00062952|0.00210522|-0.00050865|-0.00021940|-0.01315392|0.00479424|0.00061188|0.01129523|-0.06384173|-0.00865575|0.19610346|-0.49211686|-0.02798324|-0.09057965|0.91007883|-0.00002290|-0.00004688|0.00007329|-0.00003891|0.00004474|-0.00013146|0.00046446|0.00056972|0.00089745|0.00207612|-0.00103118|0.00070133|-0.00222932|0.00050037|0.00098922|-0.00050481|-0.00047061|0.00104173|0.00116198|0.00024232|0.00643000|0.00002128|0.00012114|0.00128046|-0.00104287|0.00012452|-0.00011690|0.00094299|-0.00582842|0.01341763|0.01255280|-0.02883100|-0.06959355|0.00224959|0.05890928|0.10937120|-0.09581428|0.00994105|-0.09299016|-0.01016088|0.00064077|-0.03749092|0.00292210|-0.00132044|0.00119714|0.00029106|-0.00007062|-0.00001018|0.00028190|0.00056470|-0.00154330|-0.00548838|0.00432517|0.00241876|-0.00015198|0.00002985|-0.00022379|-0.00006412|-0.00008922|0.00018472|0.00003877|0.00000342|-0.00001003|-0.00006175|0.00000151|-0.00000005|0.00008117|-0.00004950|0.00009214|-0.00004357|0.00002196|0.00003184|0.09875534|0.00925546|-0.06004645|0.02469435|0.00589705|-0.00285364|0.02268694|-0.00194940|0.00036946|-0.00047361|-0.00036173|-0.00021959|0.00004264|0.00034262|0.00027419|0.00097354|0.00476432|-0.00148685|-0.00180482|0.00011197|-0.00009297|0.00004651|-0.00003507|0.00001367|0.00006019|-0.00000581|0.00002502|-0.00001122|0.00000276|-0.00000499|0.00000263|-0.00004782|0.00003192|-0.00011748|0.00003167|-0.00001146|-0.00000676|-0.01370885|0.05929847|-0.10071444|0.02884190|-0.32457666|0.00219893|-0.00024079|0.00186705|0.00106676|-0.00061841|0.00094168|-0.00016428|0.00032439|0.00012628|0.00043624|-0.00032294|0.00024313|0.00007159|-0.00068115|0.00096042|-0.00010240|0.00002729|0.00000845|-0.00008798|-0.00005310|0.00006248|0.00009788|-0.00000775|-0.00000478|-0.00006795|0.00004750|-0.00000131|0.00005584|-0.00007786|0.00002889|-0.00002918|0.00003226|0.00000153|0.10715337|-0.02935801|0.34617483|-0.06470659|-0.03898001|-0.01977130|0.00975690|0.03432540|0.01712878|-0.00296647|0.00162213|-0.00090343|-0.00188235|-0.00227105|-0.00045666|-0.00048436|-0.00004020|0.00110307|0.00101914|-0.00187196|-0.00054854|-0.00105743|0.00081019|0.00032659|0.00043910|-0.00009242|-0.00007188|-0.00031616|-0.00007184|-0.00000452|0.00006736|-0.00020486|0.00003830|0.00015292|-0.00019462|-0.00030216|-0.00006384|-0.00000862|0.00000391|-0.00232374|-0.01244916|-0.00355206|0.06577258|-0.03958080|-0.29448100|-0.09975879|-0.00463068|-0.01648348|-0.00897611|0.00153095|-0.00088454|0.00125777|0.00066727|0.00100398|0.00030883|0.00058356|0.00002551|-0.00035396|0.00009609|0.00093000|-0.00002809|0.00057122|-0.00044758|-0.00036344|-0.00012158|0.00007055|0.00016830|0.00012776|0.00000619|-0.00000054|0.00003477|0.00012389|-0.00000848|-0.00017462|0.00014573|0.00016295|0.00004590|-0.00001384|0.00000893|0.00035531|0.00662367|0.00137514|0.04259402|0.31875947|-0.01927026|-0.09962685|-0.09914069|0.00147933|0.00025701|-0.00166347|0.00105856|-0.00112410|0.00040302|0.00015395|0.00070573|-0.00011093|-0.00025964|-0.00003106|0.00030517|-0.00000399|-0.00004437|-0.00056190|0.00010663|-0.00033346|-0.00002125|-0.00008223|0.00011931|-0.00012883|0.00010775|-0.00000894|0.00001788|-0.00004008|0.00009508|-0.00000649|-0.00015755|0.00000770|0.00008557|0.00003004|-0.00000845|-0.00001331|-0.00440114|-0.03311137|-0.01047517|0.01960584|0.11164312|0.10080364|-0.19097560|-0.09085617|0.10696699|-0.01929837|-0.01957783|0.02082959|-0.00486308|0.00261843|-0.00014107|0.00092109|0.00184607|0.00095063|-0.00016965|0.00096810|0.00004381|0.00264534|0.00046853|-0.00112514|0.00039644|-0.00023741|0.00039325|-0.00023255|-0.00013819|-0.00017643|0.00024436|-0.00004633|0.00001167|-0.00014533|0.00011662|-0.00001064|0.00011878|-0.00005579|-0.00017385|-0.00005847|0.00007765|-0.00001639|0.01216423|0.00809178|-0.00669360|-0.00311097|-0.00273813|0.00202660|0.20370277|-0.09217976|-0.12167727|0.08000346|0.01529045|0.01332726|-0.01427825|0.00330676|-0.00174650|-0.00039340|-0.00057362|-0.00175523|-0.00071013|-0.00024048|-0.00004819|-0.00007669|-0.00092625|-0.00010265|0.00011739|-0.00033242|0.00010838|-0.00009567|-0.00006317|0.00010174|0.00003657|0.00010637|-0.00001048|0.00000979|-0.00004635|0.00009183|-0.00000238|-0.00006241|-0.00006947|-0.00000339|0.00000133|0.00000922|0.00000544|-0.00055310|-0.00161627|0.00071740|-0.02356466|-0.01499850|0.02116075|0.09976285|0.12842774|0.10884302|0.07955657|-0.15247679|-0.00002291|-0.00208454|-0.00168510|0.00147333|0.00026454|0.00068131|-0.00003571|-0.00048920|0.00034230|0.00022827|-0.00057058|0.00014562|-0.00058578|0.00036804|0.00002933|-0.00013608|0.00007107|-0.00017439|0.00007254|0.00004252|0.00007964|-0.00010888|0.00003905|-0.00000530|0.00003466|-0.00006159|0.00000441|-0.00009770|0.00004970|0.00001427|0.00003384|-0.00004182|0.00000178|0.02468253|0.01618973|-0.01543758|-0.01180306|-0.00644106|0.01027089|-0.12262723|-0.08677415|0.15806425|-0.00083807|-0.00107056|0.00128117|-0.00406920|0.00419770|-0.00486710|-0.01233498|0.02118817|0.01936925|-0.09667287|0.08996355|0.06466324|-0.00352603|0.00337899|-0.00017582|-0.00047402|0.00042912|0.00326683|0.00680642|-0.01873910|-0.01303991|-0.00200792|0.00028761|-0.00402116|0.00129516|-0.00196652|0.00002840|0.00045592|0.00164774|-0.00033383|0.00319344|-0.00314761|0.00094110|-0.00027099|0.00154683|0.00067392|0.00005900|-0.00001140|-0.00005623|-0.00003861|0.00010351|0.00003386|-0.00053730|0.00034539|0.00010115|0.10877102|0.00015087|0.00049001|-0.00069530|0.00219032|-0.00163993|0.00394678|0.00459447|-0.00560756|-0.00731438|0.09349146|-0.22347285|-0.13568381|-0.00911902|0.01152119|0.00418016|-0.00100821|0.00237024|0.00388325|0.00769084|-0.01570219|-0.01293551|-0.00286335|-0.00085670|-0.00348938|0.00269579|-0.00204332|-0.00029332|0.00005927|0.00218654|0.00013157|0.00261900|-0.00131645|0.00157683|-0.00055281|0.00148564|0.00071001|-0.00004409|0.00002382|-0.00000761|0.00004368|-0.00007820|0.00000245|0.00029805|-0.00014948|-0.00002921|-0.09890934|0.23180689|-0.00039182|-0.00072636|0.00096047|-0.00355975|0.00206918|-0.00357634|-0.00356637|0.01264914|0.01498450|0.06606115|-0.13851542|-0.17110752|0.00767093|-0.02074305|-0.00665451|-0.00031040|-0.00374933|-0.00375467|-0.00088997|-0.00019198|-0.00429179|0.00017944|0.00054978|0.00080221|0.00057251|-0.00003669|-0.00010212|-0.00031224|0.00088030|0.00014512|-0.00002314|-0.00185633|0.00035344|-0.00041930|-0.00020061|-0.00008906|0.00008580|-0.00004306|-0.00000273|-0.00001926|0.00008116|-0.00002639|-0.00040532|0.00017887|0.00004341|-0.06689478|0.14765264|0.17006162|-0.00012891|0.00006782|-0.00183230|-0.00319729|0.00428217|0.00381584|-0.00133736|0.00061985|-0.00238162|-0.00267344|0.00379385|0.00080971|-0.08936843|0.08240138|-0.05468947|-0.01451085|0.01988619|-0.01987911|0.00605237|-0.01865857|0.01116285|-0.00201313|-0.00009426|0.00387163|0.00135928|-0.00201704|-0.00018681|0.00032272|0.00167247|0.00056427|0.00389264|-0.00343163|-0.00108928|-0.00007976|0.00188801|-0.00089944|-0.00052878|0.00024696|0.00002352|0.00007441|-0.00002698|0.00007962|0.00003957|-0.00003029|0.00008575|0.00077030|-0.00020610|0.00071213|0.10215545|0.00012539|0.00001857|0.00056170|0.00039702|-0.00135042|-0.00517283|-0.00258954|0.00310275|-0.00307628|-0.00819919|0.01180483|-0.00058988|0.08528368|-0.23044851|0.14039186|0.00677394|-0.00490460|0.00530070|0.00771581|-0.01411214|0.01035407|-0.00286825|-0.00153141|0.00327325|0.00289333|-0.00213966|0.00025179|-0.00007582|0.00215249|-0.00008379|0.00261930|-0.00101801|-0.00157326|-0.00083462|0.00156359|-0.00043322|0.00017340|-0.00006172|0.00000076|-0.00008604|0.00006410|0.00003373|-0.00004153|0.00001693|0.00005698|-0.00002133|-0.00027499|0.00187566|-0.09183335|0.23756393|0.00040659|0.00020291|0.00098996|0.00205696|-0.00160243|-0.00743762|-0.00249382|0.00448599|-0.00186166|-0.00556777|0.02192256|-0.00375197|-0.06013868|0.14206367|-0.16538878|0.00537447|-0.01306307|0.01653290|0.00119428|-0.00026233|-0.00568078|-0.00033273|-0.00060887|0.00086565|-0.00052170|-0.00008210|-0.00012395|0.00033383|-0.00083688|-0.00010591|0.00005264|0.00186452|0.00077865|0.00041667|0.00002887|-0.00004602|0.00030992|-0.00010157|0.00005007|-0.00017147|0.00012719|0.00003541|-0.00006300|0.00001531|0.00009590|-0.00066642|-0.00202629|0.00232619|0.05987574|-0.15114779|0.16360296|0.00042392|0.00083845|0.00042909|0.00492234|-0.02272866|0.00110733|0.00326232|0.00338868|-0.00871308|-0.00908127|0.00620465|0.00210970|0.00311600|0.01977681|0.03207054|-0.06098279|0.02774979|-0.02932088|0.00325478|0.00039556|-0.00023386|0.00053272|-0.00011103|-0.00050509|-0.00147974|-0.00014079|-0.00010173|0.00068100|-0.00097648|0.00012817|-0.00025623|0.00087430|-0.00011978|0.00028896|-0.00033742|-0.00010486|0.00006915|-0.00018086|0.00037299|-0.00030116|0.00053123|-0.00048928|-0.00081495|-0.00026637|-0.00013853|-0.00004597|-0.00126858|0.00159197|-0.00057497|0.00065384|-0.00005982|0.05701820|-0.00030016|0.00047207|-0.00006926|-0.00380507|0.00951136|0.02205859|0.00307379|-0.00247265|0.00422253|-0.00010072|-0.00044718|-0.00073159|-0.00568938|-0.00811574|-0.00520285|0.03908685|-0.22848554|-0.25944042|0.00059124|0.00184050|0.00230277|0.00103823|0.00053884|-0.00100433|-0.00138687|0.00036566|-0.00011003|0.00050054|-0.00093279|0.00015142|-0.00036190|0.00055535|0.00004322|0.00020697|-0.00044652|0.00001772|-0.00019869|-0.00027360|0.00000917|0.00051144|-0.00042194|0.00023694|-0.00052020|0.00005981|-0.00015051|0.00037406|0.00052794|-0.00068629|0.00113482|-0.00102506|-0.00037834|-0.03416483|0.22884734|0.00039830|0.00022895|0.00109207|0.00587225|-0.02467673|-0.02619377|-0.00207872|0.00410442|-0.00313880|-0.00019398|-0.00181096|-0.00062622|0.00110524|-0.00005805|-0.00004843|-0.00487885|-0.21771483|-0.29649016|-0.00187720|-0.00057448|-0.00095005|-0.00103938|-0.00042775|0.00058118|0.00131264|0.00010812|0.00020154|-0.00086497|0.00080838|-0.00023443|0.00077538|-0.00072985|0.00022888|-0.00036277|0.00045467|-0.00005365|0.00056275|0.00031892|0.00004708|-0.00061195|0.00082438|0.00021122|0.00015190|0.00008865|0.00001943|-0.00001829|-0.00005818|0.00023674|-0.00015704|0.00026768|-0.00044522|0.00197586|0.23877575|0.32545978|0.00000533|-0.00004698|-0.00001050|0.00029648|-0.00008091|-0.00008200|-0.00005193|0.00021999|-0.00004772|0.00037139|-0.00110448|0.00042265|0.00025703|-0.00107372|-0.00046613|-0.00002369|0.00010002|0.00023335|-0.00526048|-0.00055450|-0.00014258|-0.00536057|-0.03967623|-0.00193019|-0.08648650|-0.06487248|-0.00274073|0.01262746|0.02995780|0.00107886|-0.00622201|0.00176304|-0.00018777|0.00167525|0.00135160|0.00010931|-0.00001681|0.00000370|-0.00000954|-0.00002581|0.00002345|0.00002115|-0.00002178|0.00001899|0.00000768|-0.00022348|-0.00023124|0.00004114|-0.00021448|-0.00023153|-0.00006292|-0.00001565|0.00002558|-0.00006229|0.08855438|0.00001475|-0.00000477|0.00000143|0.00009197|-0.00003524|-0.00005236|-0.00014467|0.00007115|0.00004283|-0.00000716|-0.00032269|0.00021161|-0.00012132|-0.00016228|-0.00022079|-0.00016779|-0.00003761|0.00007455|-0.00071735|0.00169345|-0.00037602|-0.00728860|-0.00494381|-0.00038170|-0.06327394|-0.36807653|-0.01214652|-0.00674859|-0.01714022|-0.00096989|0.00355635|0.00034792|0.00001362|-0.00077493|-0.00108886|-0.00010881|-0.00001093|0.00000175|-0.00000553|-0.00000769|0.00001330|0.00000536|-0.00001389|0.00000375|0.00000269|-0.00000406|-0.00002453|0.00004077|0.00001708|-0.00001104|-0.00003722|-0.00000589|0.00001237|-0.00006347|0.07481968|0.39063319|0.00000059|0.00002813|-0.00003517|0.00006946|-0.00002079|0.00039934|-0.00016930|-0.00047938|-0.00041594|-0.00186016|0.00234708|0.00003060|0.00187809|-0.00265357|-0.00030574|0.00007839|0.00045070|-0.00029487|-0.00020673|-0.00036414|0.01530212|-0.00110653|-0.00023965|-0.00077678|-0.00143216|-0.01388279|-0.05626507|-0.00071828|0.00075469|0.00537477|-0.00005833|-0.00025890|0.00368553|0.00007151|0.00000381|0.00016826|-0.00000916|0.00000187|-0.00000346|0.00000039|-0.00000990|-0.00000081|0.00001221|-0.00000256|-0.00000376|0.00049437|0.00044345|-0.00010254|-0.00054235|-0.00049538|-0.00013327|-0.00003423|0.00005379|0.00002411|0.00375819|0.01413210|0.03391034|0.00000605|0.00000808|-0.00000077|-0.00014079|-0.00007330|0.00008459|0.00004095|-0.00003263|-0.00000935|-0.00028279|0.00001593|0.00023968|-0.00033624|0.00006215|-0.00019414|-0.00001243|-0.00002530|-0.00013188|-0.00110885|-0.00031102|0.00076060|-0.00035254|0.00142998|0.00019079|-0.01153954|-0.01072316|0.00170340|-0.49984473|-0.08016627|0.07508455|-0.00308890|0.00095147|0.00009207|0.00091793|0.00153352|-0.00008376|0.00000121|-0.00000141|0.00000579|-0.00000113|0.00000048|-0.00000136|0.00001430|0.00000215|-0.00000830|0.00003518|0.00001996|-0.00003326|0.00004608|0.00002201|0.00003349|-0.00004217|-0.00003772|0.00003018|0.00031618|0.00062823|-0.00022756|0.51573033|0.00002561|0.00007666|0.00000571|-0.00028291|-0.00003266|0.00006075|-0.00011459|-0.00018282|0.00014448|-0.00070721|0.00057138|0.00045563|-0.00075046|0.00042907|-0.00031427|-0.00019755|-0.00012356|-0.00022591|-0.00220143|-0.00781319|-0.00107912|0.00935568|-0.00467500|0.00101341|0.02231591|0.02192488|-0.00560294|-0.08285460|-0.10825228|0.01004094|-0.03283163|0.00971102|0.00744952|0.00037683|0.00078382|-0.00034983|-0.00000225|0.00000389|0.00000126|-0.00005658|0.00002747|0.00000970|0.00001108|0.00000343|-0.00000549|0.00011143|0.00018821|-0.00007436|0.00007925|0.00022439|0.00007165|-0.00007946|-0.00007278|0.00007624|-0.00075263|-0.00073255|0.00017300|0.08672571|0.08871267|0.00000278|0.00002823|-0.00002303|-0.00007772|-0.00001813|0.00060269|0.00016585|-0.00003370|-0.00032011|-0.00081636|-0.00018434|-0.00004035|0.00032525|0.00064527|-0.00029875|-0.00033840|-0.00004650|-0.00031552|-0.00146689|-0.00252802|0.00250034|0.00083902|0.00007148|0.00611087|-0.00638525|0.00188127|-0.01105548|0.09246717|0.01240510|-0.00726777|-0.00687913|-0.00213004|-0.00507735|-0.00041087|0.00164626|-0.00080459|-0.00001665|-0.00000152|-0.00000485|-0.00000373|-0.00000526|0.00001537|0.00002359|0.00000460|-0.00000724|-0.00004259|0.00006135|-0.00002356|0.00006621|0.00003932|0.00004270|0.00003562|-0.00003278|0.00002960|0.00004021|-0.00015689|-0.00044777|-0.07750184|-0.01176083|0.01651049|0.00000925|0.00000039|0.00000303|0.00008205|-0.00001725|-0.00006477|-0.00023418|0.00011533|0.00009838|0.00019482|-0.00009503|0.00002517|0.00022060|-0.00001470|-0.00009761|-0.00026380|0.00002496|0.00004872|0.00244179|0.00117009|-0.00000026|-0.00010385|0.00059219|0.00000266|-0.00102234|0.00059074|0.00000790|0.00244849|-0.00111508|0.00010135|-0.01335970|-0.00220999|-0.00036658|-0.37864455|0.02057653|-0.00288408|-0.00001171|0.00000461|-0.00000872|-0.00001372|0.00001472|0.00000526|-0.00002112|0.00000326|0.00000714|0.00003274|0.00003434|0.00015713|0.00001418|-0.00000803|-0.00012706|0.00000382|0.00003572|-0.00005001|0.00005110|0.00001801|-0.00000225|-0.00018248|0.00123917|0.00001500|0.40011642|-0.00002260|-0.00004620|0.00000341|-0.00010586|0.00003226|-0.00004816|0.00012093|0.00026969|0.00009716|-0.00030384|-0.00057678|-0.00010084|-0.00012600|-0.00061049|0.00004864|0.00033217|0.00028126|-0.00008737|-0.00154001|-0.00365070|-0.00114522|0.00124808|-0.00150715|-0.00014288|0.00138457|0.00005941|0.00012509|-0.00108833|0.00338465|0.00064462|0.03710393|0.00205232|0.00016329|0.01476678|-0.06904779|-0.00236684|-0.00000041|-0.00000087|0.00000082|0.00000364|0.00000156|0.00000238|-0.00000821|0.00000704|0.00000138|0.00004978|0.00015240|0.00029866|0.00011573|0.00009336|-0.00024495|-0.00005540|-0.00002074|0.00003469|-0.00011817|0.00004300|-0.00003084|-0.00018181|-0.00079507|0.00013834|-0.02327941|0.06300795|-0.00002292|-0.00000618|-0.00001764|0.00008004|-0.00005174|0.00067408|0.00046314|0.00007779|-0.00008283|0.00128971|-0.00032474|-0.00043732|-0.00135844|0.00056035|-0.00038831|-0.00074958|-0.00009351|0.00002723|-0.00024131|-0.00121289|0.01042395|0.00014116|-0.00014340|0.00138470|0.00003836|0.00017804|-0.00138397|-0.00030610|0.00062307|-0.00826871|0.00283829|-0.00066452|0.00565329|-0.00341894|-0.00229131|-0.03255804|-0.00000302|0.00000320|-0.00000465|0.00001771|-0.00001037|-0.00000169|0.00001685|0.00000377|-0.00000346|0.00039260|-0.00011138|0.00007735|-0.00032066|0.00020515|0.00005032|0.00001552|0.00002042|-0.00000882|-0.00002747|-0.00000586|0.00030487|0.00032013|0.00034395|0.00032071|0.00309124|0.00250891|0.02255895|-0.00001812|-0.00002056|0.00000018|-0.00004146|0.00001581|0.00004410|0.00008389|-0.00000310|0.00000836|-0.00036008|0.00052512|0.00002418|-0.00022793|0.00035220|0.00001573|0.00003188|-0.00000807|-0.00006456|-0.00023806|-0.00070147|0.00001880|0.00011294|-0.00043080|-0.00001152|0.00094333|0.00074246|0.00000104|-0.00171295|0.00347611|0.00008910|0.01490222|0.01640001|0.00141780|-0.15589716|-0.14499840|-0.01246086|0.00000207|-0.00000141|0.00000348|0.00000991|-0.00000747|-0.00000306|0.00000230|0.00000134|-0.00000572|-0.00037975|0.00031471|-0.00024659|-0.00009963|0.00013153|0.00015080|0.00002165|-0.00001367|0.00001095|-0.00023142|0.00014074|0.00000382|-0.00017564|0.00059064|-0.00004128|-0.01175783|-0.02829557|-0.00225630|0.15502984|-0.00003347|-0.00006419|0.00000886|-0.00012183|0.00005087|-0.00003008|0.00004306|0.00049871|0.00025107|0.00017241|-0.00085212|-0.00021004|0.00000186|-0.00066631|-0.00011288|0.00010035|0.00040535|-0.00004468|-0.00077827|0.00059672|0.00043325|0.00126307|0.00038273|0.00010467|-0.00308303|-0.00020788|-0.00028088|0.00529452|-0.00335302|-0.00092741|-0.01978664|-0.02135702|-0.00194288|-0.13798919|-0.29506006|-0.02178064|-0.00000905|0.00000258|-0.00000474|-0.00001078|0.00001367|0.00000933|-0.00002546|0.00001694|0.00000591|0.00024606|0.00041330|0.00054732|0.00009266|0.00027261|-0.00039083|-0.00009753|-0.00001671|0.00002344|0.00045901|-0.00023977|0.00004927|0.00015295|0.00002302|-0.00002323|0.00231945|0.00687087|0.00039124|0.15178986|0.31226972|0.00001059|-0.00000399|-0.00006282|-0.00003755|0.00003440|-0.00005287|-0.00019032|-0.00008611|-0.00046699|-0.00108730|0.00055213|0.00081832|0.00111361|-0.00097894|0.00051831|0.00046087|0.00029541|-0.00060148|-0.00003361|0.00062911|-0.00609040|0.00005075|0.00000493|-0.00156503|-0.00004167|-0.00038798|0.00274407|0.00013018|-0.00102850|0.01158424|-0.00123984|-0.00005721|-0.00061794|-0.01192566|-0.02249499|-0.03096730|-0.00002057|0.00000888|-0.00000071|-0.00000460|-0.00000178|0.00000275|0.00000557|-0.00000538|0.00000107|-0.00112975|0.00005588|-0.00025983|0.00091079|-0.00004022|-0.00039555|-0.00001565|-0.00008592|0.00005792|0.00005730|0.00000010|-0.00041475|-0.00035307|-0.00043349|-0.00044637|0.00003836|0.00009972|0.00167997|0.01330158|0.02392394|0.02453538| 162.09055 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 85.9876 102.3531 141.4391 145.1910 204.1540 241.6191 304.8189 329.0976 374.2097 473.4023 502.2519 551.1788 606.3983 680.9052 716.5815 743.6697 749.9886 775.2825 806.9526 874.0742 918.2957 951.1493 968.5997 1021.5003 1039.1110 1046.0403 1075.6073 1083.9085 1138.6309 1160.0837 1172.7440 1192.3242 1197.5055 1246.4380 1252.4403 1373.0367 1390.7824 1413.4730 1458.9329 1480.7611 1534.3621 1543.6217 1563.0538 1586.4627 1615.7473 1622.2873 1628.7584 1866.3663 1877.4065 1887.6007 3214.3059 3271.2099 3330.9050 3345.1480 3356.9912 3374.8439 3410.0532 3425.6529 3826.7787 3913.5074 5.1751 3.0797 4.3550 1.1333 2.1168 3.1921 1.8452 3.8662 2.5851 2.1712 2.9827 1.7351 4.5397 2.3722 3.4846 4.7285 3.0984 1.4180 5.2646 7.0059 1.4340 1.6492 4.2934 4.5062 2.2983 3.0660 1.6230 1.6861 2.3853 2.4097 2.1010 1.6703 1.8901 1.8231 2.1415 2.1143 1.8491 3.3289 1.7490 1.5394 1.8612 1.9058 1.7895 1.8054 1.3411 1.0577 1.1212 7.3951 5.9722 8.1510 1.0403 1.1009 1.1013 1.0619 1.0921 1.0945 1.0990 1.1169 1.0774 1.0810 0.0225 0.0190 0.0513 0.0141 0.0520 0.1098 0.1010 0.2467 0.2133 0.2867 0.4433 0.3106 0.9835 0.6480 1.0542 1.5407 1.0268 0.5022 2.0198 3.1536 0.7125 0.8791 2.3732 2.7703 1.4621 1.9766 1.1063 1.1671 1.8220 1.9107 1.7025 1.3990 1.5969 1.6688 1.9791 2.3484 2.1073 3.9186 2.1934 1.9888 2.5816 2.6756 2.5759 2.6772 2.0628 1.6401 1.7524 15.1770 12.4023 17.1113 6.3326 6.9412 7.1994 7.0013 7.2515 7.3444 7.5296 7.7221 9.2956 9.7548 4.3205 2.2736 2.0271 2.4457 73.8317 12.9110 84.3221 4.2373 15.8486 41.0844 3.0180 151.0752 3.8557 1.8354 33.2823 22.7470 11.9363 6.5349 71.5318 10.9384 88.4047 10.5814 16.8408 1.6389 13.7922 6.6212 9.7672 25.4587 56.3994 7.0293 36.2728 32.4400 44.4707 21.7994 29.0352 21.4978 5.1303 54.7626 1.2885 17.2979 98.1117 35.1347 6.5184 108.7930 46.1060 7.2372 12.0607 239.5205 273.2607 108.8500 20.2128 20.6310 9.3815 1.7775 14.0052 16.1460 23.1177 14.2649 25.5109 71.6049 3.2624 0.5902 3.2798 0.3876 5.5349 2.8478 2.3854 5.0644 0.6092 0.6617 4.0466 1.3717 2.5963 4.1511 8.7474 8.3124 2.7149 2.1097 9.7810 7.2085 4.1944 5.2145 2.8274 9.9231 2.6032 8.3197 3.1192 5.6483 9.1608 1.9598 4.5971 5.1407 9.0611 5.1705 9.1466 6.2166 6.2611 3.4767 1.4106 24.5572 31.0767 28.8995 39.8582 4.5284 8.7895 20.2037 16.4737 53.2896 84.2255 6.0085 137.0946 85.7247 71.1425 96.4349 61.7624 76.2566 128.4144 64.3255 79.7975 111.6392 0.7452 0.6994 0.7461 0.7266 0.7497 0.4300 0.4624 0.3645 0.7271 0.6215 0.3586 0.7206 0.5067 0.7498 0.3229 0.3847 0.7279 0.7436 0.2772 0.7495 0.7453 0.3301 0.0350 0.7489 0.5406 0.2572 0.5199 0.7460 0.5216 0.7301 0.2519 0.3573 0.5927 0.3781 0.5552 0.2747 0.0386 0.7216 0.6664 0.2006 0.7193 0.2651 0.2743 0.4368 0.5966 0.7457 0.7375 0.2235 0.2029 0.3769 0.0297 0.6754 0.6716 0.1617 0.4567 0.1456 0.3278 0.7434 0.2925 0.2650 0.8540 0.8231 0.8546 0.8417 0.8569 0.6014 0.6324 0.5343 0.8420 0.7666 0.5278 0.8376 0.6726 0.8570 0.4882 0.5556 0.8425 0.8530 0.4341 0.8568 0.8541 0.4963 0.0677 0.8564 0.7018 0.4092 0.6841 0.8545 0.6856 0.8440 0.4024 0.5264 0.7443 0.5487 0.7140 0.4310 0.0743 0.8383 0.7998 0.3341 0.8367 0.4191 0.4305 0.6080 0.7474 0.8543 0.8489 0.3654 0.3373 0.5475 0.0577 0.8062 0.8035 0.2784 0.6271 0.2541 0.4938 0.8528 0.4526 0.4190 298.150 1.00000 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 6 6 7 6 6 7 6 7 6 7 6 6 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 806.49456 2503.41865 2896.05462 0.99971 0.02378 0.00481 -0.02378 0.99972 0.00059 -0.00480 -0.00070 0.99999 1 0.10740 0.03460 0.02991 2.23776 0.72091 0.62317 123.72 147.26 203.50 208.90 293.73 347.64 438.57 473.50 538.40 681.12 722.63 793.02 872.47 979.67 1031.00 1069.97 1079.07 1115.46 1161.02 1257.60 1321.22 1368.49 1393.60 1469.71 1495.05 1505.02 1547.56 1559.50 1638.24 1669.10 1687.32 1715.49 1722.94 1793.35 1801.98 1975.49 2001.03 2033.67 2099.08 2130.48 2207.60 2220.93 2248.89 2282.57 2324.70 2334.11 2343.42 2685.28 2701.17 2715.84 4624.67 4706.54 4792.43 4812.92 4829.96 4855.65 4906.31 4928.75 5505.88 5630.66 0.191790 0.201533 0.202477 0.156467 -526.297458 -526.287715 -526.286771 -526.332781 1.543183D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C21N=CNC1=C RHF 6-31G(d) (6D,10F) C1 162.090546 |X|Y|Z| 19.944177 36.572403 13.194161 21.270798 10 6 7 6 4 |36.858105| |12.753517|36.858105| |7.797866|15.094205|53.358707| |5.261219|8.807576|18.097256|36.858105| |5.180217|8.428654|10.961706|12.741108|36.858105| |7.643644|13.682677|11.518020|8.327775|13.321270|53.358707| |4.544199|6.741476|10.287627|12.574799|12.602685|10.350437|36.858105| |4.730445|6.302801|8.754683|7.362964|7.436040|8.859285|13.260320|53.358707| |3.620383|4.457253|6.319434|5.414631|5.462895|6.360247|8.859558|20.629030|36.858105| |3.093285|3.848681|5.631943|5.254389|5.309951|5.666158|8.458743|11.620419|13.858199|53.358707| |3.347916|4.425479|6.726296|7.295102|7.302902|6.719960|12.710355|10.934744|8.485316|18.597552|36.858105| |2.880123|3.698856|5.640372|5.957375|5.913297|5.603133|7.424082|7.066154|5.394886|10.648460|14.386384|36.858105| |17.636866|9.004312|10.069542|4.811879|4.357865|7.680839|4.041880|5.715510|3.321472|3.905191|3.083805|2.691566|0.500000| |17.542085|8.959829|8.359569|4.593338|4.704143|9.113558|4.371672|6.741165|3.811613|4.276620|3.268093|2.763460|0.300495|0.500000| |17.562700|8.934088|8.152023|4.498204|4.689116|9.468984|3.904951|5.332919|3.121046|3.742467|2.996060|2.651618|0.298758|0.301109|0.500000| |4.231062|6.155489|12.056931|17.733386|8.360107|7.994718|8.565363|7.562403|4.591125|6.544280|6.840552|6.443113|0.112655|0.103204|0.104478|0.500000| |4.175170|5.948473|7.808526|8.298569|17.718272|12.029914|8.478231|7.602642|4.616220|6.588689|6.749449|6.245187|0.099839|0.106607|0.110879|0.194086|0.500000| |7.024627|9.297100|8.451923|6.083421|9.104962|25.972554|6.480025|8.653496|4.690112|5.513768|4.514531|3.735602|0.141922|0.195415|0.183486|0.128084|0.198476|0.500000| |3.286284|3.799943|5.270119|4.222587|4.254869|5.301159|5.957779|12.571898|17.734140|12.205937|5.851816|4.242834|0.084883|0.098753|0.079281|0.102462|0.103097|0.111802|0.500000| |2.674079|3.214171|4.697744|4.218328|4.201579|4.660152|5.927358|8.215908|9.033151|26.113275|8.976328|6.860440|0.069911|0.075577|0.066873|0.112117|0.110485|0.093276|0.212371|0.500000| |2.490420|3.073206|4.605654|4.483372|4.470961|4.584587|5.405830|5.830909|4.715370|9.466561|9.076709|17.724870|0.065286|0.067167|0.064234|0.133972|0.131660|0.087309|0.108871|0.196565|0.500000| |2.928234|3.800792|5.855342|6.340285|6.218504|5.782033|6.658167|6.188361|4.407551|7.639566|9.113978|17.752196|0.076149|0.076259|0.075956|0.208087|0.195124|0.103847|0.099005|0.138069|0.288519|0.500000| 525.928998 -2632.101660 950.288601 -71.722883 -1227.606944 701.117695 -526.489249 2.001065 4067FFFFFFFFFFFD 41B5293526FFFFFF 414F7ED21653594C 40C99CFFFFFFFFFD 402FFFFFFFFFFFFF 4193A102C0000000