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0.3507 0.3002 0.8535 0.4934 0.3412 0.5059 0.4389 0.5349 0.6027 0.7696 0.7258 0.2860 0.6613 0.8235 0.5191 0.5373 0.5652 0.6884 0.8180 0.2243 0.8314 0.6303 0.8173 0.7788 0.5405 0.1598 0.7066 0.8329 0.4634 0.8496 0.2811 0.7597 0.8499 0.8554 0.8279 0.8130 0.8569 0.8567 0.8434 0.8549 0.7860 0.8566 0.8156 0.8351 0.7768 0.8555 0.8099 0.6145 0.6417 0.8571 0.8410 0.6783 0.8351 0.7860 0.4073 0.6773 0.3221 0.4103 0.5333 0.3682 0.1246 0.6814 0.5957 0.8272 0.2741 0.4926 0.4524 0.2318 0.8541 0.4616 0.4777 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 6 6 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 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 1021.87438 2459.23637 3178.66620 0.99999 0.00412 0.00055 -0.00411 0.99982 -0.01872 -0.00063 0.01872 0.99982 1 0.08476 0.03522 0.02725 1.76611 0.73386 0.56777 103.94 173.10 213.33 334.29 362.91 456.70 511.50 568.92 610.12 664.25 712.25 770.27 866.90 936.48 1003.13 1064.56 1144.53 1253.27 1262.13 1313.43 1355.92 1396.22 1435.96 1458.37 1492.65 1510.56 1544.10 1552.33 1592.07 1621.32 1626.33 1657.26 1671.20 1728.40 1736.97 1787.98 1807.51 1833.66 1864.37 1903.36 1933.10 1961.76 1998.18 2008.92 2014.56 2040.10 2055.44 2104.63 2124.27 2147.15 2175.00 2198.53 2213.91 2228.15 2273.60 2302.69 2348.02 2373.66 2382.93 2393.33 2408.90 2721.14 4451.69 4458.29 4495.63 4596.72 4602.50 4626.92 4656.12 4665.72 4674.16 4676.98 4695.68 4704.52 4791.85 4897.80 5423.30 5445.63 0.271038 0.280375 0.281319 0.236209 -496.549059 -496.539722 -496.538777 -496.583888 1.513030D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: C=C1CNCC2C3NCC3CC12 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 23.882994 36.938506 12.733729 22.396212 11 6 7 9 2 |36.858105| |14.441933|36.858105| |7.639192|12.566614|36.858105| |5.377957|7.767341|13.058858|53.358707| |4.559122|6.523257|7.759320|17.806990|36.858105| |5.296976|7.642194|6.607555|10.786420|12.524500|36.858105| |4.002495|5.062466|4.411224|6.731384|7.192882|12.419369|36.858105| |3.458312|4.033829|3.526591|5.395936|5.133939|7.496318|12.930080|53.358707| |3.429079|3.835313|3.203019|4.566064|4.082950|5.797162|8.991289|17.644477|36.858105| |4.200300|4.978772|3.962082|5.426397|4.985622|7.706752|12.279580|12.172467|12.359629|36.858105| |6.143264|7.168521|4.830615|6.058689|5.041514|7.919398|7.737692|8.338839|7.145015|12.366287|36.858105| |7.578907|12.667473|7.643975|9.077591|7.590436|12.374553|7.930144|7.420453|5.235980|8.008541|12.441517|36.858105| |17.700424|9.095575|6.970265|6.718272|3.979267|4.285617|3.328116|4.014527|2.891498|3.402903|4.562044|5.455609|0.500000| |17.714244|9.080780|5.467747|5.854644|3.930599|4.806443|3.914748|4.755931|3.632998|4.400199|6.809052|6.840956|0.289433|0.500000| 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|3.436486|4.308123|4.035406|6.237162|6.885783|8.642971|17.514331|11.988313|6.774924|8.489078|5.725320|6.198780|0.081698|0.092182|0.110182|0.091739|0.110544|0.199129|0.179560|0.177621|0.500000| |2.952977|3.401850|3.107843|4.829559|4.573344|5.844512|9.016460|25.937234|9.050853|6.484184|4.676450|4.359046|0.071719|0.082185|0.080749|0.075206|0.087247|0.115902|0.133882|0.162680|0.222999|0.500000| |2.911354|3.218619|2.779466|3.951803|3.509850|4.578090|6.845190|12.027404|17.521423|8.653994|5.389880|4.219694|0.069685|0.085261|0.074270|0.067778|0.071486|0.094434|0.094014|0.121244|0.168758|0.223936|0.500000| |3.440501|3.671155|3.012758|4.221930|3.584956|4.952613|6.384484|12.049908|17.555894|8.458139|6.671903|4.710192|0.080970|0.104449|0.077690|0.074211|0.074778|0.091736|0.094506|0.143825|0.138560|0.188638|0.300305|0.500000| 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