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0.8569 0.7913 0.6669 0.8364 0.8566 0.6899 0.7516 0.5885 0.6606 0.1950 0.3665 0.7049 0.7665 0.2426 0.1047 0.0733 0.8257 0.8475 0.8564 0.8544 0.5450 0.8533 0.2954 0.8449 0.6407 0.7446 0.4290 0.6955 0.8042 0.8337 0.8433 0.8308 0.6488 0.7882 0.7624 0.8254 0.7615 0.8309 0.5694 0.8236 0.2803 0.7725 0.8188 0.5892 0.7708 0.7438 0.8557 0.8528 0.8379 0.7698 0.8288 0.8542 0.8039 0.3233 0.4513 0.7521 0.1082 0.7871 0.2383 0.2850 0.0856 0.7861 0.8522 0.2344 0.7901 0.8443 0.7538 0.8547 0.8228 0.8371 0.3128 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 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1113.09618 2388.98671 2832.78623 0.99984 -0.01569 -0.00859 0.01554 0.99971 -0.01815 0.00888 0.01802 0.99980 1 0.07781 0.03626 0.03058 1.62137 0.75544 0.63709 124.29 143.45 224.99 255.72 334.98 359.42 382.96 412.73 476.68 503.51 536.95 609.17 691.86 767.74 811.28 900.10 938.47 1043.83 1155.07 1170.18 1196.60 1291.85 1318.73 1388.45 1440.70 1462.41 1528.90 1552.34 1582.35 1589.42 1613.87 1624.61 1645.83 1713.68 1736.16 1771.18 1830.85 1895.05 1912.18 1950.43 1956.99 1997.16 2072.26 2112.25 2143.04 2149.95 2181.33 2187.65 2207.13 2221.74 2245.02 2261.08 2276.89 2330.63 2335.02 2342.71 2344.91 2348.77 2362.54 2366.27 2718.81 2759.98 4572.01 4596.64 4598.13 4609.07 4616.07 4626.73 4640.83 4663.10 4680.26 4690.05 4694.80 4707.34 4747.13 4754.84 4767.95 4808.36 0.266938 0.277555 0.278499 0.231141 -496.566975 -496.556357 -496.555413 -496.602771 1.588395D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1CN2N=C(C)CC2CC=C1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 35.221581 22.888451 16.356241 23.624878 10 6 7 8 2 |36.858105| |12.403020|36.858105| |7.405464|12.389062|36.858105| |5.970980|7.400380|13.224006|53.358707| |5.821194|5.790282|7.918559|18.770988|53.358707| |4.517092|4.443369|5.488033|12.038015|20.619939|36.858105| |3.702856|3.443580|3.957227|7.209996|10.703516|12.738169|36.858105| |3.936426|4.205820|5.149450|11.325070|11.247278|12.578434|7.145260|36.858105| |4.826400|5.806155|7.442196|17.779842|11.178176|8.147178|5.030144|12.404528|36.858105| |5.273527|6.049924|5.999524|10.238019|8.131361|5.975258|4.286705|7.553401|12.388402|36.858105| |5.758303|7.487338|6.119954|8.199055|6.366221|4.299640|3.318686|4.866337|7.347100|12.593692|36.858105| |7.528251|12.554423|7.485441|8.152592|6.314222|3.965816|3.111799|4.129132|5.943065|7.507032|14.414263|36.858105| |17.549522|8.773002|6.820473|7.476791|7.867473|4.361212|3.708864|3.630500|4.221522|4.269026|4.431706|5.488909|0.500000| |17.545289|8.783695|5.435459|6.170262|5.996947|3.670472|3.148113|3.318025|3.970207|4.550749|5.275426|6.918797|0.300969|0.500000| |17.600761|8.724715|6.600597|8.679926|9.242682|5.428812|4.404211|4.564795|5.405848|6.178472|5.996779|6.719843|0.302480|0.301750|0.500000| |8.970692|17.498753|9.102286|7.590622|6.242405|3.632080|2.944563|3.452694|4.504910|4.575225|5.690244|9.052731|0.215391|0.215372|0.173845|0.500000| |5.471656|8.917880|17.537789|12.706594|7.963694|4.548203|3.399026|4.640919|6.748682|5.387189|5.808331|6.964826|0.140974|0.123485|0.136735|0.223289|0.500000| |6.824470|8.868116|17.584742|12.789271|10.350138|5.120840|3.906781|4.456852|5.596624|4.599478|4.590918|5.503099|0.205522|0.140869|0.164388|0.222522|0.303146|0.500000| |3.826719|3.425069|3.884452|6.637393|10.147003|8.954835|17.605628|5.373332|4.302633|3.770357|3.075889|2.990304|0.111158|0.090141|0.124821|0.082582|0.091360|0.111316|0.500000| |3.523523|3.214754|3.508035|6.147134|8.249420|8.896630|17.528898|6.379608|4.601247|4.267753|3.277245|3.007959|0.095724|0.085488|0.118876|0.076396|0.084696|0.094166|0.299957|0.500000| |3.113796|2.993774|3.487275|6.217505|8.292946|8.912427|17.521269|6.441434|4.448906|3.707551|2.932214|2.746351|0.087082|0.074908|0.098950|0.072745|0.086299|0.096415|0.300099|0.302465|0.500000| |3.333470|3.622615|4.540830|9.240443|8.944109|8.892485|6.201368|17.508612|8.699498|5.567405|4.034334|3.535095|0.087714|0.079378|0.102995|0.085868|0.119873|0.113209|0.133445|0.149087|0.177424|0.500000| |3.566710|3.692549|4.174327|8.051129|8.219396|8.706220|6.496507|17.567382|8.643693|7.339572|4.647805|3.799045|0.090306|0.086350|0.116544|0.085324|0.106173|0.101474|0.134826|0.185173|0.164534|0.301341|0.500000| |4.057159|5.108216|6.579580|12.440863|8.122194|5.878255|4.075225|8.677184|17.576564|8.844728|6.689521|5.486223|0.100433|0.096123|0.119327|0.117044|0.193501|0.140041|0.098900|0.104209|0.105680|0.220031|0.188208|0.500000| |4.093039|4.545333|4.556702|7.578784|6.435672|5.086595|3.910585|6.949161|8.951357|17.532886|8.963989|5.645541|0.095743|0.102839|0.130204|0.102368|0.120060|0.102530|0.093975|0.111602|0.097151|0.150236|0.216513|0.215819|0.500000| |5.873743|5.817810|5.478547|9.282649|8.694518|6.549996|4.848149|7.134653|8.855828|17.513068|8.915287|6.523368|0.130190|0.140077|0.215533|0.121714|0.128852|0.123429|0.118883|0.139509|0.110956|0.142044|0.203073|0.173963|0.304861|0.500000| |4.499980|5.460200|4.618303|6.214610|5.083203|3.565764|2.879920|4.100162|5.598718|8.644702|17.672476|9.271612|0.100494|0.121669|0.128811|0.127569|0.127775|0.102273|0.074135|0.080328|0.072102|0.097914|0.113628|0.152874|0.227333|0.186047|0.500000| |6.032594|8.623506|5.638858|6.175721|5.035243|3.239352|2.649652|3.365905|4.514493|5.472260|9.280947|17.662784|0.130372|0.173038|0.145239|0.228731|0.156418|0.126005|0.071443|0.071705|0.066032|0.082611|0.087832|0.121692|0.126733|0.136561|0.228937|0.500000| 496.457543 -2648.134732 980.960022 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