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0.8333 0.5952 0.5805 0.8232 0.6878 0.7550 0.8493 0.5814 0.8073 0.1866 0.7028 0.0952 0.1019 0.1472 0.5167 0.7468 0.7368 0.7971 0.8496 0.8570 0.8311 0.8543 0.7490 0.5425 0.8500 0.8561 0.7641 0.7360 0.6906 0.7527 0.8371 0.8568 0.8571 0.8571 0.7729 0.8220 0.8286 0.8571 0.8104 0.8293 0.8401 0.8259 0.7419 0.8561 0.8567 0.8072 0.6468 0.8445 0.8483 0.8558 0.8529 0.8293 0.7685 0.7814 0.4198 0.0654 0.1867 0.0932 0.6516 0.1201 0.2510 0.8474 0.8079 0.8279 0.8380 0.7305 0.8545 0.7391 0.8267 0.4437 0.4636 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 7 7 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 14.00307 14.00307 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 1112.32843 2290.60833 2621.61110 0.99980 -0.01360 -0.01439 0.01282 0.99852 -0.05294 0.01509 0.05275 0.99849 1 0.07787 0.03781 0.03304 1.62249 0.78789 0.68841 108.95 141.74 225.94 310.36 316.69 340.49 365.52 389.27 435.10 504.91 525.12 547.16 620.02 654.67 753.20 840.85 860.86 980.55 1083.64 1147.64 1180.91 1250.72 1308.30 1372.60 1455.88 1473.37 1497.45 1513.35 1538.92 1569.99 1588.30 1610.93 1649.95 1686.89 1761.12 1798.75 1816.97 1898.53 1922.81 1959.39 1967.40 2037.07 2058.26 2100.39 2151.13 2165.28 2174.81 2232.05 2245.12 2256.96 2265.96 2341.49 2343.15 2349.99 2356.18 2359.74 2369.52 2376.90 2379.51 2385.14 2407.43 2801.69 4606.33 4610.39 4615.20 4632.60 4645.86 4662.36 4688.56 4693.36 4701.66 4706.09 4721.23 4728.90 4732.95 4746.50 5348.98 5465.83 0.268292 0.279263 0.280207 0.232218 -529.707243 -529.696271 -529.695327 -529.743317 1.609592D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1CN2NCC(C)(C)C2=NN1 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 34.173280 21.834287 17.438618 23.520466 9 6 7 5 4 |36.858105| |12.420699|36.858105| |7.468310|12.416532|36.858105| |5.917133|7.841880|13.152643|53.358707| |4.583971|5.184979|7.719950|18.367493|53.358707| |4.224112|4.373146|5.389856|11.394701|17.704918|36.858105| |4.311389|4.623845|5.145210|11.057972|10.802772|12.345744|36.858105| |3.331989|3.721946|4.166908|8.197152|8.246942|7.479365|12.391401|36.858105| |4.019478|3.942033|3.974903|7.161156|6.958512|7.428798|12.480312|7.568185|36.858105| |5.855851|7.122529|7.754111|18.910918|11.223624|8.212040|12.562726|7.631006|7.521528|36.858105| |6.375961|7.934358|6.612015|11.103655|7.388639|5.426794|7.697407|5.793544|6.445434|15.160582|53.358707| |7.576534|13.041712|7.903364|9.920014|6.477857|4.296806|5.152962|4.285305|4.413516|8.553954|18.429001|53.358707| |17.542895|8.781852|6.747184|6.948551|5.816586|3.843565|3.693097|2.937217|3.433391|4.683151|6.496387|7.537997|0.500000| |17.539309|8.797846|5.460285|6.291533|5.038361|3.544376|3.758909|3.006602|3.693385|4.879163|7.827445|9.410992|0.301419|0.500000| |17.583705|8.718201|6.772219|8.631812|6.972397|5.064836|5.139320|3.711291|4.943547|6.729273|9.357195|9.132493|0.301382|0.301971|0.500000| |8.905715|17.565857|8.920780|7.830784|5.713659|3.548269|3.694635|3.149067|3.231808|5.180003|7.869771|12.654408|0.215111|0.212647|0.173138|0.500000| |5.540178|8.829961|17.568433|12.457293|8.618792|4.474293|4.343492|3.836334|3.394694|6.060329|7.407371|9.198254|0.145490|0.123919|0.137448|0.228582|0.500000| |7.216387|8.754011|17.582242|12.526524|10.221184|5.235314|4.547567|3.664950|3.656637|5.997724|6.951202|7.755479|0.210804|0.143548|0.185929|0.199200|0.301356|0.500000| |3.799563|4.414818|6.355655|13.255564|25.856718|9.392106|6.801960|6.274273|4.475378|6.708140|6.431806|5.760821|0.099372|0.088366|0.113643|0.104091|0.164425|0.166640|0.500000| |3.415300|3.527982|4.272092|8.143467|12.348244|17.587056|8.602168|7.075241|6.167718|5.813391|5.794391|4.763906|0.088624|0.082029|0.109958|0.082845|0.104433|0.117537|0.234770|0.500000| |4.575933|4.347784|5.090379|9.382180|12.462270|17.558870|8.776662|5.508258|7.210005|6.886790|6.847515|5.566349|0.117448|0.105703|0.161392|0.097799|0.114198|0.145813|0.183749|0.301112|0.500000| |2.900316|3.123881|3.468421|6.401798|6.958754|6.666454|8.778601|17.537335|6.914778|5.530430|6.079568|4.728340|0.072527|0.073518|0.090057|0.074926|0.089396|0.088123|0.148671|0.202493|0.142805|0.500000| |3.207508|3.614694|3.826248|7.026387|6.478770|5.468076|8.790469|17.577921|6.886882|6.874250|8.212648|5.999081|0.077580|0.082621|0.097403|0.086170|0.099565|0.092018|0.134822|0.141248|0.123106|0.300682|0.500000| |3.223940|3.740554|4.422721|8.761792|9.030630|6.907914|8.708916|17.547538|5.483221|6.981694|7.158498|5.733271|0.080274|0.079925|0.096872|0.089306|0.117811|0.106985|0.215878|0.186994|0.139024|0.300997|0.302246|0.500000| |4.584317|4.160908|4.058366|6.919546|6.674294|6.841193|8.778731|5.488075|17.566508|6.860240|8.419322|6.042062|0.108023|0.116941|0.167114|0.093809|0.093793|0.106663|0.114714|0.153017|0.217243|0.140874|0.140599|0.122397|0.500000| |3.815865|3.813065|3.667992|6.320290|5.779899|5.447552|8.822615|6.898664|17.593856|6.778635|9.229123|6.180562|0.089304|0.101288|0.125271|0.088276|0.089058|0.091736|0.106890|0.130849|0.144561|0.170778|0.206028|0.140553|0.302194|0.500000| |3.328818|3.253681|3.356499|5.869960|6.132437|6.647546|8.818561|6.908568|17.532115|5.489991|6.462624|4.820813|0.081895|0.085761|0.110708|0.076399|0.081741|0.088059|0.113790|0.175423|0.180075|0.207587|0.170017|0.140838|0.300783|0.300692|0.500000| |7.006931|9.349264|5.774708|7.242912|5.243842|3.628918|4.333477|3.697925|4.014366|6.291361|13.377126|25.966161|0.143549|0.207662|0.168583|0.225689|0.143376|0.127661|0.096578|0.084364|0.098400|0.085834|0.108370|0.099102|0.114122|0.118850|0.090812|0.500000| 529.481168 -2824.488921 1045.365305 -73.875493 -1323.517941 793.542405 -529.975536 2.000934 4038000000000001 4192E46A97FFFFFC 412A48ED590B215F 40C5A38000000002 C01C000000000000 416B9C7380000000