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0.8441 0.8521 0.7214 0.1895 0.8442 0.1335 0.4790 0.4468 0.8190 0.7271 0.4874 0.3077 0.4774 0.3244 0.5880 0.8000 0.5241 0.6002 0.8550 0.5495 0.3011 0.7020 0.3916 0.8446 0.8557 0.8461 0.8519 0.8060 0.8359 0.8553 0.7460 0.8064 0.8389 0.6956 0.6053 0.7540 0.8168 0.7956 0.8540 0.2966 0.8571 0.5040 0.8034 0.8338 0.7819 0.7763 0.8533 0.2213 0.6982 0.8464 0.8060 0.8548 0.5476 0.2902 0.8386 0.3012 0.1091 0.5931 0.2451 0.7622 0.4016 0.8377 0.5597 0.8278 0.2399 0.1941 0.8330 0.8567 0.2343 0.4093 0.8198 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 6 6 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 12.00000 12.00000 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 1115.80480 2661.09313 2862.18319 0.99995 0.00944 0.00144 -0.00953 0.99629 0.08557 -0.00063 -0.08558 0.99633 1 0.07762 0.03255 0.03026 1.61743 0.67820 0.63055 67.15 116.04 125.25 266.78 334.99 364.26 374.50 412.67 471.02 476.16 545.35 585.97 637.90 670.36 742.40 796.58 934.11 963.83 1102.95 1142.36 1173.36 1213.04 1225.66 1259.74 1325.10 1387.39 1429.68 1460.81 1468.51 1489.02 1506.08 1517.46 1527.15 1560.86 1650.90 1701.14 1712.08 1784.57 1795.09 1805.93 1867.14 1880.97 1951.91 1966.84 1992.91 2018.02 2033.71 2085.64 2112.85 2160.97 2222.96 2242.15 2263.59 2269.99 2300.60 2336.20 2352.54 2359.96 2366.61 2647.34 2689.38 2711.24 4588.24 4594.97 4623.41 4668.22 4680.40 4685.36 4700.93 4727.83 4753.64 4787.63 4794.36 4895.23 4903.15 5355.28 5397.76 5471.28 0.265356 0.276620 0.277564 0.228277 -496.544740 -496.533476 -496.532532 -496.581819 1.653094D-04 MUNgauss RevisionA2.1 retrievium 30-Sep-2022 GDB_13 Smiles: CC1CC2(CC(=C)C(=C)C2N)N1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 36.452366 21.235276 18.296963 24.194736 8 6 7 7 1 |36.858105| |12.515901|36.858105| |7.325855|12.338966|36.858105| |5.955569|8.956731|12.378512|36.858105| |4.088772|5.621940|7.164804|12.412906|36.858105| |3.501847|4.331185|4.921559|7.876658|12.518559|36.858105| |2.847631|3.405939|3.734115|5.158256|7.521102|14.423717|36.858105| |3.896092|4.500425|4.962178|8.002727|7.847388|12.760790|7.566819|36.858105| |3.391930|3.660104|3.801190|5.307097|5.142413|7.538389|6.134887|14.415261|36.858105| |5.107001|5.927887|7.220235|12.354818|7.912219|7.856119|5.145504|12.509538|7.538472|36.858105| |4.221515|4.673344|6.285608|7.703061|6.243536|5.964455|4.387525|7.606407|5.611080|13.039766|53.358707| |7.496139|12.937687|8.977985|12.915410|7.600964|5.963945|4.407653|6.156872|4.736026|7.517137|6.896736|53.358707| |17.536121|8.829675|6.420381|4.823684|3.544095|3.021050|2.515873|3.279290|2.889686|4.206628|5.117016|7.493032|0.500000| |17.525279|8.815308|5.412103|4.923878|3.626480|3.230711|2.693583|3.580105|3.236156|4.352968|4.847919|9.084130|0.301465|0.500000| |17.543657|8.770121|6.824933|6.056597|4.072889|3.628667|2.914867|4.288777|3.776569|5.943384|6.664216|9.225866|0.301369|0.300738|0.500000| |8.922640|17.550705|8.572703|6.480626|4.873827|3.773421|3.105670|3.729667|3.121267|4.522572|5.131800|12.209736|0.215539|0.212439|0.173412|0.500000| |5.542155|8.589093|17.576178|8.621460|6.890459|4.532677|3.596506|4.226086|3.304048|5.482938|7.026531|9.279247|0.146315|0.122831|0.139395|0.217415|0.500000| |6.990136|8.487455|17.613172|8.559935|5.610179|4.276094|3.327018|4.561229|3.615269|6.921396|9.562217|8.732886|0.184304|0.139944|0.201095|0.176355|0.299873|0.500000| |3.889456|5.486645|6.297683|8.772445|17.606604|8.730449|6.727058|5.817989|4.275098|5.694162|6.328754|9.976615|0.094684|0.098470|0.103036|0.143012|0.183287|0.133812|0.500000| |3.646187|4.798599|6.659311|8.782356|17.495716|8.831189|6.434379|6.249303|4.394220|6.678226|8.767172|7.645119|0.091359|0.088784|0.101710|0.118564|0.194886|0.155822|0.301796|0.500000| |2.638793|3.188554|3.497685|4.549090|6.825026|9.099229|17.705621|5.459720|4.566254|4.236652|5.123294|5.429591|0.065774|0.069525|0.073562|0.083215|0.097369|0.085928|0.191683|0.172995|0.500000| |2.587623|2.978562|3.190600|4.236043|5.421074|9.068731|17.713036|6.796558|6.525878|4.524154|5.368434|5.121927|0.063791|0.068892|0.074469|0.075592|0.084451|0.081136|0.136661|0.134471|0.289336|0.500000| |2.913567|3.153821|3.235092|4.332623|4.510512|6.749179|6.509734|9.057248|17.712540|5.424365|5.976537|5.469994|0.070131|0.078657|0.087708|0.077143|0.080674|0.084851|0.109285|0.108807|0.133412|0.220475|0.500000| |3.443903|3.518657|3.585165|4.700716|4.242908|5.450275|4.562981|9.097828|17.696056|6.856726|7.322585|5.897827|0.081635|0.091863|0.110087|0.082877|0.085465|0.097831|0.100110|0.103910|0.100987|0.133401|0.289426|0.500000| |5.898517|6.015820|6.412321|8.723710|5.672028|5.710840|4.162774|8.780944|6.990770|17.590556|12.604920|9.721028|0.130115|0.139965|0.212416|0.124941|0.133031|0.180952|0.126575|0.136265|0.097519|0.106494|0.139932|0.205207|0.500000| |3.708316|3.890631|4.794506|5.694618|4.915861|5.160937|4.040709|6.940710|5.825023|9.385841|25.866875|5.741625|0.092727|0.089543|0.121321|0.089408|0.113038|0.148308|0.107044|0.139035|0.095552|0.105845|0.126137|0.164853|0.226803|0.500000| |3.655371|4.204678|5.767888|7.055492|6.894202|6.489205|4.848901|7.098713|5.164162|9.304434|25.857469|6.272486|0.092192|0.087240|0.112082|0.097986|0.143100|0.169457|0.138710|0.223056|0.116989|0.118127|0.118171|0.130335|0.182013|0.330160|0.500000| |7.226388|9.005445|6.498238|8.994243|6.062886|5.597164|4.251551|6.418443|5.297319|7.303291|6.492757|25.873899|0.143334|0.197765|0.195424|0.188305|0.141656|0.147335|0.159062|0.129121|0.104109|0.104955|0.123054|0.138152|0.217036|0.115672|0.117432|0.500000| 496.469046 -2631.084092 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