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4974.88 4986.40 0.228398 0.238973 0.239918 0.191419 -511.409796 -511.399220 -511.398276 -511.446775 1.626664D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N1C=NC(C=C)=C1 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 15.377699 17.687482 44.918228 23.031735 9 6 7 6 3 |36.858105| |12.583815|36.858105| |7.178254|12.348546|36.858105| |5.523295|9.019791|12.378124|36.858105| |7.549779|12.945126|9.148960|12.996190|53.358707| |5.687407|7.735229|5.695434|7.745245|18.871190|53.358707| |4.702059|5.362853|4.249134|5.358016|10.795768|19.237957|36.858105| |3.760796|4.201123|3.444564|4.199534|7.417097|11.833396|14.799903|53.358707| |3.702706|4.371023|3.579680|4.375302|7.354563|11.922248|8.976086|18.841438|36.858105| |2.965398|3.382443|2.893738|3.385827|5.264445|7.184096|5.400483|10.386899|13.002506|36.858105| |2.563036|2.812726|2.450712|2.813876|4.330439|5.608519|4.529030|8.740874|7.715070|14.421490|36.858105| |4.525491|5.973042|4.693970|5.990267|10.417066|18.833951|8.725211|11.598276|14.056147|7.538663|5.107200|36.858105| |17.540151|8.853658|6.307350|4.603377|7.523952|6.037813|3.748170|4.299799|3.185498|2.657733|2.318910|3.821588|0.500000| |17.549032|8.856368|5.360933|4.693013|9.113421|8.011795|5.155809|5.688669|4.041254|3.214324|2.790022|4.758544|0.301292|0.500000| |17.567926|8.862436|6.653963|5.284397|9.418551|6.956500|4.505208|4.821447|3.351824|2.701418|2.383119|3.952623|0.300040|0.300825|0.500000| |8.864764|17.502968|8.758630|7.249679|12.214443|9.821994|4.958354|5.668219|4.651819|3.674306|2.980010|6.636166|0.213020|0.212074|0.173456|0.500000| |5.714971|8.468449|17.622426|8.477334|8.628118|6.291651|3.553124|4.113484|3.229548|2.709547|2.299193|4.172842|0.155697|0.124710|0.143258|0.215869|0.500000| |6.849986|8.670119|17.597282|8.672614|9.829117|6.473655|3.842988|4.235813|3.117652|2.558291|2.220442|3.866887|0.170701|0.139648|0.203859|0.173292|0.299243|0.500000| |4.585989|7.134557|8.670946|17.537246|12.122918|9.762898|4.941640|5.652881|4.638219|3.667163|2.975333|6.604692|0.111297|0.113334|0.117457|0.191535|0.213547|0.172633|0.500000| |4.554401|6.277368|8.401987|17.602674|12.059911|8.516166|4.934319|5.310882|3.893199|3.082366|2.634276|4.902155|0.107468|0.110087|0.129469|0.143697|0.177951|0.211213|0.299118|0.500000| |4.683630|4.970359|4.076552|4.961034|9.699640|12.297824|17.800283|12.301404|6.011715|4.206160|3.758336|5.950339|0.102831|0.141296|0.133178|0.121206|0.093452|0.107603|0.120888|0.134060|0.500000| |2.851182|3.300117|2.868886|3.305440|4.948354|6.405011|4.452772|7.581734|8.816524|17.671781|9.164870|6.924356|0.072368|0.084469|0.071374|0.102602|0.076398|0.069695|0.102433|0.082610|0.099290|0.500000| |2.275919|2.478153|2.196550|2.479401|3.721406|4.614762|3.612614|6.416779|5.530223|9.112716|17.720804|4.127986|0.058155|0.068234|0.058901|0.073312|0.058077|0.055565|0.073220|0.064799|0.086131|0.219360|0.500000| |2.545077|2.738453|2.383990|2.738296|4.277628|5.525649|4.791303|9.640429|6.978717|9.107395|17.734490|4.665370|0.063437|0.077514|0.066744|0.078683|0.061390|0.060841|0.078558|0.072274|0.113294|0.173840|0.288022|0.500000| |4.352364|5.988543|4.911714|6.018417|9.142599|12.049887|5.945444|7.891615|8.601800|6.402945|4.447520|17.829927|0.106385|0.122525|0.103483|0.204674|0.127930|0.108524|0.203767|0.132000|0.126757|0.189422|0.105519|0.109521|0.500000| 511.166499 -2572.778724 931.643602 -71.308667 -1201.277290 689.639092 -511.638198 2.000923 402FFFFFFFFFFFFC 41A149393BFFFFFE 413924B05745D171 40BE680000000002 C042000000000000 41678CDB80000001