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0.7012 0.7013 0.1362 0.6214 0.6114 0.6583 0.2557 0.5714 0.2999 0.5202 0.7448 0.6386 0.7305 0.7478 0.7498 0.7266 0.7141 0.6607 0.3205 0.1603 0.2143 0.4565 0.7202 0.4353 0.0205 0.4226 0.3609 0.1750 0.7049 0.7409 0.2371 0.7196 0.2317 0.1895 0.6579 0.3063 0.7658 0.8269 0.8520 0.7056 0.7802 0.8563 0.7937 0.5885 0.3179 0.7171 0.6803 0.4297 0.1301 0.7382 0.3313 0.4791 0.4924 0.8538 0.6748 0.3010 0.7787 0.6258 0.3598 0.6520 0.6793 0.5408 0.7735 0.8460 0.7044 0.8540 0.7470 0.6985 0.8532 0.8079 0.6403 0.7276 0.8020 0.8218 0.7516 0.8571 0.8266 0.2429 0.5890 0.8544 0.8411 0.8444 0.7634 0.6901 0.8244 0.8244 0.2398 0.7665 0.7589 0.7939 0.4073 0.7273 0.4614 0.6844 0.8537 0.7794 0.8443 0.8557 0.8570 0.8416 0.8332 0.7957 0.4854 0.2763 0.3530 0.6269 0.8374 0.6066 0.0401 0.5941 0.5303 0.2979 0.8269 0.8512 0.3834 0.8369 0.3762 0.3186 0.7937 0.4690 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 23 24 25 26 27 28 29 30 6 6 6 7 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1248.74942 2162.28339 2879.28712 0.99971 0.02376 0.00354 -0.02374 0.99970 -0.00598 -0.00368 0.00590 0.99998 1 0.06936 0.04006 0.03008 1.44524 0.83465 0.62680 136.88 222.12 275.21 321.05 327.31 349.94 378.52 422.48 508.91 580.09 593.55 681.86 729.39 762.03 772.34 855.00 996.69 1035.52 1218.70 1238.42 1261.96 1320.74 1349.69 1412.04 1440.49 1473.74 1530.10 1544.51 1593.55 1615.25 1655.76 1683.73 1702.20 1726.63 1740.64 1755.66 1769.10 1792.65 1819.27 1831.06 1841.14 1887.45 1905.90 1937.81 1999.65 2019.78 2058.02 2065.11 2080.85 2108.14 2164.99 2181.62 2209.89 2229.42 2243.01 2266.20 2279.56 2320.42 2350.22 2353.44 2362.06 2369.23 2379.25 2380.40 2393.48 2399.06 4487.01 4497.68 4511.03 4526.45 4578.62 4598.04 4618.16 4661.41 4664.87 4675.07 4687.29 4725.23 4746.59 4747.96 4772.70 4823.28 4871.95 5438.51 0.294264 0.304489 0.305434 0.259179 -497.699410 -497.689185 -497.688241 -497.734495 1.551367D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1CNCC2C1C1CC1N2C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 33.965214 25.335434 15.467077 23.698653 10 6 7 8 2 |36.858105| |12.436421|36.858105| |7.483270|12.360927|36.858105| |6.136634|7.692977|13.074769|53.358707| |5.014811|6.380939|7.756682|17.782841|36.858105| |5.992786|7.504265|6.637485|10.888326|12.534753|36.858105| |7.343130|12.422768|7.776750|9.233145|7.652814|12.453049|36.858105| |5.880379|7.108230|4.862185|6.113125|5.089918|8.010724|12.452717|36.858105| |4.034945|4.824420|3.818189|4.939957|4.292322|5.951918|7.358174|12.649305|36.858105| |4.445382|5.015082|4.013958|5.592363|5.119468|8.259755|7.961035|12.732762|12.752428|36.858105| |4.344244|5.113009|4.528194|6.922153|7.457685|13.070607|8.194792|7.991846|7.560008|13.089833|53.358707| |3.539996|3.849127|3.613305|5.788453|5.958434|7.746805|5.176630|5.200254|5.164755|7.836264|17.967597|36.858105| |17.535642|8.822160|6.740528|7.241072|4.181991|4.574496|5.421483|4.515060|3.355883|3.561453|4.774853|2.963997|0.500000| |17.550271|8.743169|5.449464|6.412369|4.239788|5.374108|6.708639|6.497119|4.313686|4.716879|5.780125|3.476412|0.302499|0.500000| |17.602030|8.736240|6.872044|9.274093|5.482630|6.446126|6.508541|5.261660|3.749016|4.395238|6.148307|3.834853|0.302468|0.301095|0.500000| |8.930477|17.505197|8.922831|7.667208|4.885541|5.508350|8.900994|6.367623|4.635970|4.402542|5.808185|3.288633|0.219083|0.209640|0.173620|0.500000| |5.503123|8.846558|17.412227|12.209934|6.921287|5.752424|6.986592|4.543596|3.808812|3.800237|5.841470|3.410530|0.142383|0.123029|0.138722|0.224366|0.500000| |7.058486|8.786862|17.556195|12.546112|5.662266|4.963822|5.586214|3.977518|3.198639|3.335570|4.959786|3.055384|0.207452|0.141723|0.180231|0.209015|0.301812|0.500000| |4.832577|5.693911|9.381299|25.933023|9.351654|5.821829|5.077199|3.654041|3.098168|3.430231|5.705452|3.705673|0.124727|0.107097|0.147276|0.127804|0.216023|0.229639|0.500000| |4.218471|5.604120|6.882588|12.105176|17.427219|8.868448|6.926715|4.764694|4.338470|4.804429|9.335041|5.407873|0.101149|0.102086|0.120775|0.128982|0.202344|0.141704|0.213216|0.500000| |4.198890|4.814025|5.660241|12.528271|17.562089|8.769518|5.518566|4.197404|3.689866|4.498058|8.900898|6.261469|0.100171|0.101385|0.132591|0.107389|0.142284|0.128089|0.227997|0.300764|0.500000| |6.772577|6.938091|5.960928|10.057262|8.988616|17.439771|8.836798|6.981708|5.016332|7.160990|12.349314|7.104469|0.138734|0.169552|0.230627|0.140494|0.135216|0.133394|0.152413|0.174648|0.215120|0.500000| |5.475274|9.033559|7.333145|8.417222|7.266264|9.016724|17.509249|8.947974|7.294645|6.714392|9.945801|4.754737|0.124280|0.139435|0.136319|0.222513|0.219385|0.146177|0.136660|0.218183|0.145111|0.175223|0.500000| |6.264183|6.539573|4.367164|5.384496|4.187501|6.012504|8.395527|17.715272|8.538801|8.468693|7.826784|4.279338|0.134398|0.220639|0.149490|0.171924|0.111043|0.104423|0.091105|0.107374|0.099337|0.164757|0.176516|0.500000| |3.538065|4.000565|3.211836|4.138669|3.465450|4.535243|5.388915|8.592335|17.683433|8.610966|7.498995|4.275720|0.083981|0.108122|0.091136|0.110419|0.088891|0.077291|0.073646|0.096786|0.085361|0.113270|0.146998|0.210329|0.500000| |3.669231|4.600568|3.863638|4.971708|4.405538|5.632628|6.889758|8.540424|17.707744|8.624084|9.620415|4.886527|0.086817|0.104431|0.094914|0.125087|0.112152|0.089029|0.087906|0.131838|0.104096|0.125613|0.225228|0.170681|0.291681|0.500000| |3.978833|4.146988|3.396351|4.801847|4.230299|6.223821|5.732408|8.435104|8.522647|17.672485|11.958924|7.412755|0.090348|0.120785|0.111992|0.102699|0.088407|0.081203|0.083732|0.108653|0.109055|0.171144|0.136026|0.201900|0.208792|0.171392|0.500000| |3.040432|3.296838|3.077989|4.727050|4.589544|5.638854|4.341287|4.646180|5.094481|7.125492|12.491951|17.575558|0.072165|0.084630|0.089217|0.081087|0.082633|0.073596|0.086178|0.123194|0.131548|0.143933|0.115235|0.108417|0.122116|0.135334|0.201754|0.500000| |3.292023|3.617568|3.613059|6.063395|6.516598|6.953288|4.627812|4.294539|4.235688|5.666829|12.458290|17.580256|0.078175|0.087243|0.100037|0.085915|0.095721|0.085226|0.111306|0.167014|0.213631|0.174184|0.122777|0.100037|0.098863|0.117243|0.145574|0.302654|0.500000| |3.632856|3.713547|3.434097|5.525406|5.257963|6.871166|4.718239|4.863676|4.530341|6.901551|12.195315|17.410785|0.084265|0.100482|0.112921|0.087567|0.087509|0.082555|0.098357|0.125806|0.157256|0.208333|0.114963|0.117780|0.108632|0.114176|0.206346|0.299869|0.300304|0.500000| 497.678206 -2728.734431 1021.062659 -71.798340 -1281.791906 783.798228 -497.993678 2.000634 40617FFFFFFFFFFF 4182C96880000003 411A2359BD37A6F9 410C64A000000000 BFF0000000000000 418C592650000004