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1 1 12.00000 12.00000 14.00307 12.00000 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 1.00783 1.00783 1023.50512 2755.42918 3063.57697 0.99973 -0.02168 -0.00852 0.02169 0.99976 0.00044 0.00851 -0.00062 0.99996 1 0.08462 0.03143 0.02827 1.76329 0.65498 0.58910 78.14 109.58 213.46 254.55 303.11 391.92 406.59 427.21 438.95 441.42 485.76 519.50 577.29 602.30 727.04 778.64 809.23 948.80 1081.16 1135.88 1215.62 1260.11 1301.86 1329.94 1365.89 1427.52 1440.32 1451.52 1466.86 1537.15 1560.06 1583.95 1624.60 1639.74 1670.35 1734.15 1764.57 1800.76 1839.42 1854.82 1878.73 1903.04 1963.79 1988.37 2010.08 2035.68 2049.37 2073.77 2104.76 2133.17 2170.57 2186.93 2206.29 2248.33 2255.96 2260.76 2337.01 2343.93 2348.61 2359.48 2360.57 2370.72 2371.41 2381.95 2398.86 2705.53 4557.02 4612.54 4615.75 4627.13 4645.41 4650.63 4653.33 4671.28 4702.48 4705.72 4709.56 4711.92 4713.96 4727.66 4728.97 4744.33 4752.20 4877.79 0.290484 0.301841 0.302786 0.253633 -497.727289 -497.715931 -497.714987 -497.764140 1.648600D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1N=CN(C1C)C1(C)CCC1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 38.048781 21.463784 17.054276 24.059879 9 6 7 7 2 |36.858105| |12.464167|36.858105| |7.815502|13.002227|53.358707| |6.041190|8.737083|20.653943|36.858105| |5.866645|8.190310|11.456909|13.787013|53.358707| |7.297273|12.265603|10.888765|8.461746|17.650323|36.858105| |6.389939|7.280440|6.952963|5.311312|10.294724|12.511780|36.858105| |4.075057|5.113477|7.288153|7.770469|17.800929|7.417035|5.830988|36.858105| |3.433186|4.432995|6.284127|5.973461|10.406420|6.106628|4.814112|12.428880|36.858105| |3.426020|3.975026|6.096298|6.345185|10.263146|4.862667|4.138252|12.275673|7.465659|36.858105| |2.990368|3.335654|4.731906|4.452001|7.617383|4.187401|3.982421|8.776098|6.296106|12.354260|36.858105| |3.572423|4.069950|5.390849|5.043580|10.160144|5.707417|5.724659|12.285556|7.452618|8.867009|12.353275|36.858105| |17.577450|8.892931|9.822704|5.280065|6.415127|5.411446|4.707620|3.466392|3.014958|3.044217|2.642064|3.032297|0.500000| |17.549587|8.741168|7.637595|4.692371|6.671768|6.471395|6.742227|3.642803|3.150826|3.043752|2.768454|3.353495|0.301121|0.500000| |17.558655|8.776056|9.541232|6.185462|8.450534|6.698144|6.234658|4.321807|3.444955|3.751442|3.271529|3.887563|0.301785|0.300300|0.500000| |8.925983|17.568752|12.390690|6.364462|8.104295|8.752872|6.065425|4.248323|4.007264|3.368476|2.900229|3.474487|0.214762|0.213876|0.173705|0.500000| |4.658212|5.911137|12.671777|17.711616|12.198273|5.836129|4.184098|7.095747|5.659807|7.108073|4.583312|4.700925|0.119838|0.104711|0.136126|0.132958|0.500000| |5.515423|8.879036|9.121983|6.944780|12.370811|17.490137|8.944822|6.823526|6.902917|4.469603|3.915490|5.186679|0.124419|0.143021|0.137005|0.230186|0.144703|0.500000| |6.842523|6.513909|6.588700|5.059376|9.392953|8.780654|17.590878|5.339121|4.157707|4.099973|3.988712|5.568778|0.137166|0.201660|0.209527|0.144984|0.113373|0.173779|0.500000| |6.196081|6.690329|6.181667|4.403626|7.544237|8.859307|17.544375|4.469622|4.008367|3.371441|3.261036|4.369343|0.130356|0.204921|0.154512|0.174244|0.098762|0.212999|0.300732|0.500000| |4.706489|5.375168|5.759073|4.615442|9.073524|8.797203|17.575707|6.140313|5.236510|4.259993|4.385336|6.786852|0.103485|0.135813|0.131228|0.131503|0.106234|0.216816|0.301523|0.302894|0.500000| |3.404725|4.509975|6.858789|6.471854|9.475200|5.642596|4.214595|8.778524|17.537357|6.531943|5.042138|5.449134|0.085149|0.085240|0.093217|0.115724|0.178255|0.180803|0.102476|0.101066|0.120118|0.500000| |2.898374|3.549724|5.040858|4.618712|7.571698|4.597913|3.958646|8.772175|17.560005|7.059280|6.785806|6.952539|0.071911|0.074979|0.081718|0.090654|0.128437|0.139599|0.098283|0.093958|0.122470|0.301509|0.500000| |3.472154|4.532789|5.942572|5.210362|9.232889|6.568924|5.368192|8.742137|17.562826|5.457753|5.091427|6.590582|0.083828|0.091043|0.094288|0.117933|0.129559|0.232917|0.121290|0.126774|0.169298|0.301010|0.302713|0.500000| |3.054615|3.572379|5.676409|5.710007|8.092083|4.156849|3.485233|8.416739|7.038340|17.562526|8.414829|6.169525|0.077478|0.075461|0.090677|0.086669|0.193749|0.111051|0.094382|0.081799|0.098953|0.192381|0.198033|0.140215|0.500000| |3.679099|4.086932|6.426195|6.687468|9.965609|4.711067|4.053371|8.699547|5.521879|17.582541|8.735795|7.103480|0.091311|0.088998|0.116406|0.094001|0.215187|0.114616|0.116997|0.092022|0.111202|0.142796|0.141134|0.122527|0.299676|0.500000| |2.628393|2.956263|4.187246|3.822761|6.265289|3.661242|3.482231|6.961591|6.238973|8.654114|17.582850|8.649937|0.065391|0.068376|0.078003|0.073393|0.110214|0.099463|0.094348|0.081659|0.108050|0.138862|0.215468|0.140916|0.211164|0.173280|0.500000| |2.794588|2.993265|4.228164|3.847135|6.284572|3.605203|3.554722|6.156660|4.649360|8.477038|17.595107|8.468842|0.069251|0.072355|0.086366|0.072520|0.110702|0.092204|0.102755|0.082327|0.106930|0.109764|0.136585|0.110550|0.179668|0.215361|0.301289|0.500000| |3.926972|4.228102|5.427961|4.928981|9.859285|5.789452|6.399957|8.716324|5.520726|7.101372|8.723646|17.604006|0.090830|0.103173|0.123618|0.098055|0.124462|0.135857|0.192715|0.131571|0.202758|0.122871|0.139765|0.143359|0.141327|0.188797|0.173100|0.214681|0.500000| |3.245390|3.696113|4.731358|4.190943|7.993759|5.200546|5.594237|8.420353|7.019634|6.173201|8.428533|17.565393|0.076967|0.087299|0.095206|0.090951|0.107572|0.140075|0.143627|0.122995|0.204655|0.139969|0.192792|0.195626|0.136116|0.141382|0.211479|0.179702|0.299699|0.500000| 497.709209 -2699.355924 1005.931708 -71.733760 -1267.448766 769.430989 -498.017777 2.000620 403000000000000C 417FFFA3FFFFFFFE 41164288590B2163 40D84E0000000000 C01FFFFFFFFFFFF1 4163ECE580000001