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1.8632 2.4443 1.8155 1.7419 1.6892 1.7616 1.8010 16.7131 6.3011 6.3236 6.6636 6.6857 6.6314 6.7374 6.8837 6.8266 6.9191 7.0926 7.0995 7.1230 8.6806 8.8446 9.3321 1.2168 1.1050 0.3708 1.0557 0.4890 7.1712 2.2468 6.4283 14.1419 30.6942 47.7504 10.1674 10.3124 9.8399 7.1751 8.8069 9.5080 3.5238 0.5673 5.4946 3.4180 189.2737 69.9043 28.9542 16.6109 1.8305 2.8336 4.7415 5.0453 2.4724 33.2821 5.6074 21.1737 7.9752 10.0300 14.1860 1.1726 7.4327 17.5720 1.1963 2.4920 9.2697 14.8966 38.6156 3.7370 30.2787 12.8237 63.1866 5.6508 4.9265 52.7003 51.9774 12.0333 26.0295 8.5063 1.8954 2.4620 0.4193 1.1237 368.0893 74.0513 41.8281 16.2206 22.1087 77.6042 47.0043 17.6892 60.6806 38.6576 22.2964 46.3306 23.4834 3.8401 1.0482 15.5289 1.5655 0.4457 1.9872 0.5644 0.1805 0.5358 0.7640 1.6261 2.1857 2.0379 4.0587 2.0487 5.6158 7.5218 1.4333 4.8934 6.9283 13.0076 4.5309 3.9298 4.1230 2.9134 2.1402 2.3047 6.1702 1.1771 12.5021 2.5933 2.0757 1.1979 4.3765 4.5785 3.9027 2.3809 3.0156 3.3644 1.4060 1.8925 0.3023 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1286.12 1332.23 1350.35 1371.79 1433.02 1439.40 1480.35 1497.80 1543.74 1595.70 1605.35 1665.85 1671.59 1701.21 1739.97 1769.33 1788.81 1831.39 1852.94 1880.17 1967.37 1972.96 2011.96 2031.81 2045.07 2075.31 2090.33 2115.56 2134.52 2169.15 2184.28 2189.69 2231.98 2259.90 2288.70 2328.91 2362.29 2368.33 2388.12 2402.43 2750.18 4518.03 4616.69 4638.77 4667.87 4673.54 4687.40 4689.17 4695.07 4725.49 4748.28 4756.17 4774.26 5325.15 5375.55 5516.27 0.258786 0.268250 0.269194 0.224039 -512.581730 -512.572266 -512.571322 -512.616477 1.514506D-04 MUNgauss RevisionA2.1 retrievium 07-Jan-2023 GDB_13 Smiles: CC1NC(=N)C2C3CNCC3C12 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 29.606464 25.163876 16.984809 23.302808 10 6 7 8 2 |36.858105| |12.512128|36.858105| |7.647253|13.053511|53.358707| |5.176464|8.032771|18.769352|36.858105| |3.939443|5.323119|10.889951|15.140061|53.358707| |4.994561|7.761128|11.073705|12.571419|10.602289|36.858105| |4.310158|5.565888|7.713350|7.215786|7.722696|12.237774|36.858105| |3.725211|4.408142|6.731289|6.087941|7.466301|7.003315|12.344072|36.858105| |3.971646|4.285895|6.229363|4.877318|5.811224|5.313733|7.937739|13.004840|53.358707| |5.593216|5.810655|7.815020|5.466075|5.923050|6.015347|7.896108|8.193732|17.769696|36.858105| |5.789897|6.991469|8.197796|6.138810|6.232467|8.728933|12.306765|7.715288|10.839028|12.321352|36.858105| |7.296736|12.437442|11.168786|7.893857|7.143368|12.338223|8.707411|5.557575|6.986055|6.958751|12.201576|36.858105| |17.534661|8.821419|9.340828|4.624918|5.043580|4.178814|3.580945|3.221959|4.618917|4.454297|4.421890|5.395553|0.500000| |17.545495|8.861710|7.589541|4.256057|4.558100|4.418861|3.930404|3.330123|4.840119|4.859997|5.343717|6.607813|0.302207|0.500000| |17.619248|8.755022|9.339337|4.906969|5.199644|4.736623|4.455111|4.052546|6.298796|7.025910|6.256485|6.560921|0.301797|0.300876|0.500000| |8.979811|17.455468|12.377246|6.689025|6.582399|6.554010|4.608424|3.669933|4.747128|4.395795|5.320240|8.965743|0.215785|0.216879|0.173818|0.500000| |6.727397|8.959775|25.991586|9.307696|9.771706|5.848744|4.410829|4.084002|5.254842|4.629003|4.612205|5.831072|0.194386|0.138572|0.166794|0.212957|0.500000| |3.828484|4.901504|10.342400|10.110295|25.765713|5.759941|4.512338|4.560033|5.196745|3.932707|3.932540|4.454638|0.104199|0.089363|0.103346|0.125498|0.221254|0.500000| |4.131642|6.040168|8.353778|8.943183|9.516184|17.608991|8.482137|5.499921|5.746859|4.530349|6.203408|8.392528|0.099851|0.105842|0.106521|0.161843|0.135751|0.145153|0.500000| |3.624278|4.508075|6.008172|5.456869|6.332946|8.727888|17.584232|8.676696|8.361149|5.805760|8.568295|6.776045|0.085319|0.095677|0.102240|0.110503|0.100262|0.105045|0.218957|0.500000| |3.088656|3.568227|5.319958|4.755146|6.248561|5.464543|8.653104|17.586891|12.347945|5.866941|5.758128|4.409780|0.075724|0.078706|0.092050|0.085971|0.093285|0.108144|0.131913|0.222766|0.500000| |3.696282|4.436359|7.461040|7.138442|9.556832|6.811618|8.726618|17.615448|12.403342|6.827870|6.130658|5.123401|0.091318|0.089402|0.110606|0.103079|0.128060|0.160668|0.150017|0.178552|0.303314|0.500000| |3.525829|3.721565|5.160415|4.017600|4.867041|4.562506|6.857069|9.399394|25.866540|9.423070|7.048761|4.536917|0.084024|0.091067|0.112498|0.086632|0.090514|0.089313|0.105526|0.166564|0.234542|0.183372|0.500000| |5.361492|4.959006|6.315761|4.252611|4.786420|4.612343|5.678313|5.817631|12.344111|17.578072|8.616380|5.583877|0.119834|0.136072|0.197283|0.108419|0.109590|0.090886|0.102803|0.129492|0.129989|0.139214|0.230275|0.500000| |6.465170|6.634742|9.950977|6.310280|6.706492|5.985378|6.616687|7.068372|12.557882|17.632741|8.700278|6.723337|0.145978|0.142552|0.236811|0.133692|0.162771|0.127777|0.124092|0.135629|0.141977|0.193450|0.183585|0.302429|0.500000| |4.999615|5.494843|6.237241|4.606841|4.991657|6.275719|8.484563|5.995485|8.895675|8.769934|17.557924|8.556482|0.108265|0.139476|0.148811|0.125819|0.103460|0.089499|0.141679|0.213470|0.139139|0.132333|0.185355|0.220862|0.174547|0.500000| |6.183715|8.786278|8.007057|5.764944|5.800376|8.555518|6.751248|4.489399|5.711197|5.328964|8.691659|17.593776|0.132341|0.177538|0.149416|0.227839|0.128820|0.102584|0.208888|0.171167|0.105579|0.113675|0.108848|0.129581|0.138495|0.221941|0.500000| 512.451784 -2729.662229 1010.196623 -72.140070 -1279.153893 766.313376 -512.840517 2.000759 4064000000000004 4198A91EC7FFFFFC 4131895477777775 4102F91800000000 C014000000000000 418BFE7C28000000