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0.4644 0.8385 0.8310 0.7429 0.3815 0.7894 0.4929 0.7467 0.3248 0.7923 0.6622 0.1799 0.8434 0.0717 0.5374 0.6153 0.7281 0.6481 0.4182 0.8537 0.7909 0.7950 0.6149 0.8424 0.7896 0.7436 0.7581 0.8295 0.5420 0.6088 0.8295 0.8558 0.8311 0.5820 0.8257 0.8229 0.8495 0.8552 0.7356 0.8397 0.7932 0.7750 0.8542 0.7844 0.8409 0.8439 0.6537 0.8062 0.8381 0.8494 0.8543 0.8192 0.8289 0.8564 0.4761 0.8103 0.5588 0.3024 0.1926 0.0332 0.8364 0.8132 0.0761 0.8399 0.8433 0.8432 0.8571 0.7987 0.1549 0.5025 0.4345 0.7907 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 7 6 6 6 6 7 7 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 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 1332.37008 1835.09207 2374.56612 0.99842 0.05606 -0.00385 -0.05605 0.99843 0.00201 0.00395 -0.00179 0.99999 1 0.06501 0.04720 0.03648 1.35453 0.98346 0.76003 114.28 167.43 202.17 355.41 392.00 411.86 440.62 454.90 506.27 543.89 596.18 641.81 652.98 713.06 744.34 799.34 883.77 920.48 982.53 1047.06 1189.31 1217.55 1294.38 1338.53 1357.91 1405.00 1466.10 1487.37 1541.77 1576.67 1608.55 1629.52 1648.66 1666.26 1732.02 1757.31 1800.99 1825.60 1868.34 1918.68 1930.68 1963.76 2013.29 2048.69 2084.80 2129.84 2138.78 2169.02 2180.76 2197.63 2249.21 2256.93 2277.88 2303.07 2331.49 2347.49 2356.72 2367.68 2370.08 2381.47 2665.14 2709.51 4612.83 4613.45 4620.08 4640.77 4657.43 4671.82 4677.64 4706.54 4715.13 4722.09 4735.50 4788.18 5345.73 5407.55 5456.37 5456.89 0.269500 0.280026 0.280970 0.234155 -529.736750 -529.726225 -529.725281 -529.772096 1.570183D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1NC2CC1(C)N(N)C(=N)C2 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 29.844648 24.570950 17.390522 23.363273 8 6 7 6 2 |36.858105| |12.479950|36.858105| |7.741828|12.913370|53.358707| |5.405774|7.908824|17.770219|36.858105| |5.827332|7.978814|11.215564|12.532142|36.858105| |7.280490|12.257414|10.921860|8.137594|12.454126|36.858105| |6.366886|7.288238|6.944272|5.081223|7.500369|12.504977|36.858105| |4.972432|7.699450|8.512964|6.843994|7.865162|12.876400|7.768591|53.358707| |4.410933|6.016955|6.343303|4.625313|5.149687|7.872601|6.905473|18.486147|53.358707| |4.192310|6.289239|8.679872|7.543970|6.638874|7.645707|5.070563|18.760112|11.003777|36.858105| |3.459301|4.763362|6.483859|5.165123|4.610662|5.280977|4.027476|11.340607|9.880893|15.069402|53.358707| |4.118220|5.921390|10.392272|12.469170|7.732253|6.604039|4.407303|10.505764|6.942362|12.540342|10.537820|36.858105| |17.559564|8.882996|9.685212|4.777794|4.671204|5.399182|4.697510|5.643043|5.131701|3.737073|4.349246|3.750821|0.500000| |17.551797|8.755138|7.594489|4.338534|4.885949|6.473376|6.753216|6.365907|6.121008|3.805920|4.411954|3.558832|0.301210|0.500000| |17.562431|8.767938|9.475888|5.418120|6.210893|6.648394|6.147820|6.070967|5.238974|3.814495|4.258286|3.938796|0.302744|0.299958|0.500000| |8.952656|17.537608|12.222342|6.099014|5.816415|8.821970|6.147700|10.331285|9.278662|6.414403|7.120843|5.408494|0.214393|0.215415|0.173813|0.500000| |6.208151|9.139266|25.949382|9.196285|5.948675|6.086083|4.203727|7.489098|5.929438|6.158730|6.725156|7.237589|0.176529|0.133095|0.150093|0.233012|0.500000| |4.579173|5.778911|12.355853|17.568786|8.696190|5.724375|4.117027|6.757652|4.993455|5.505234|5.699846|8.842946|0.117728|0.103330|0.133995|0.130035|0.205493|0.500000| |4.439482|5.650094|7.872618|8.684126|17.582462|8.707598|6.591917|9.845636|6.655356|6.306151|6.154972|7.212235|0.102840|0.109924|0.130682|0.127568|0.129160|0.197167|0.500000| |6.228537|7.056570|9.791707|8.822146|17.578461|8.820938|6.954128|7.687878|5.725160|4.857635|5.002689|5.575370|0.136873|0.142513|0.210800|0.141447|0.145738|0.214061|0.300325|0.500000| |6.848540|6.558883|6.600508|4.749701|7.002233|8.860286|17.577356|7.651104|6.791203|4.148814|4.582540|3.894331|0.137158|0.202833|0.206992|0.146909|0.109683|0.112138|0.167409|0.214063|0.500000| |6.126634|6.630671|6.138679|4.234065|5.468155|8.763760|17.642105|9.301087|10.141974|4.606749|5.281514|3.845873|0.129435|0.203074|0.151992|0.175263|0.108279|0.097109|0.135887|0.142433|0.300638|0.500000| |4.701463|5.396728|5.787953|4.561177|6.716349|8.875876|17.565669|9.868853|8.966921|4.866607|5.372910|4.205531|0.103421|0.135816|0.130215|0.132997|0.100302|0.105532|0.191366|0.168460|0.301362|0.302211|0.500000| |4.165044|5.656322|6.201680|4.337049|4.436733|6.275136|5.294727|13.209954|25.837397|7.911079|11.334487|4.941250|0.103217|0.116772|0.098943|0.195466|0.124937|0.096933|0.115159|0.102687|0.114860|0.160541|0.136967|0.500000| |3.628201|4.654906|5.276783|4.036195|4.517949|6.092562|5.796500|13.284551|25.882078|7.013092|9.405250|4.609644|0.087784|0.102919|0.091194|0.139818|0.101637|0.091959|0.127085|0.103889|0.121100|0.168619|0.171532|0.332086|0.500000| |3.112500|4.138343|6.028109|4.884968|4.125768|4.386235|3.411608|8.251127|7.158258|10.172404|25.865672|7.642645|0.081745|0.080099|0.079399|0.123384|0.132112|0.115417|0.113296|0.093480|0.082005|0.090659|0.093091|0.163377|0.141854|0.500000| |3.712128|5.080504|9.290707|8.790030|5.565675|5.050123|3.619161|7.849981|5.877397|8.972234|9.878134|17.547235|0.098320|0.089319|0.097552|0.136077|0.208467|0.210894|0.143381|0.123662|0.090904|0.091164|0.095293|0.122960|0.109383|0.231353|0.500000| |3.486892|4.632041|7.574985|8.826751|6.912003|5.488361|4.017037|8.661252|6.077546|8.934120|8.861015|17.519657|0.088153|0.085830|0.095624|0.117484|0.144613|0.214107|0.211262|0.143582|0.099983|0.096485|0.112090|0.117221|0.118952|0.185645|0.302896|0.500000| 529.503079 -2850.320974 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