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0.8519 0.3332 0.8397 0.7184 0.5365 0.8306 0.8570 0.8511 0.8570 0.0223 0.8570 0.1431 0.1951 0.8494 0.2486 0.8564 0.4609 0.8555 0.7166 0.8571 0.3756 0.7437 0.8078 0.8161 0.8076 0.3348 0.8571 0.8571 0.8364 0.1076 0.8365 0.7037 0.8570 0.8569 0.8571 0.8569 0.8461 0.8568 0.8571 0.8352 0.8571 0.8365 0.7919 0.6474 0.7148 0.8571 0.8565 0.8522 0.8571 0.7501 0.8571 0.6623 0.4498 0.4544 0.3383 0.7368 0.8571 0.0480 0.8169 0.5220 0.8305 0.1419 0.8519 0.1842 0.8566 0.8522 0.8571 0.8571 0.2941 0.8336 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 6 6 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 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 1040.00841 2778.37868 3079.90231 1.00000 -0.00151 -0.00007 0.00151 1.00000 0.00019 0.00007 -0.00019 1.00000 1 0.08328 0.03117 0.02812 1.73531 0.64957 0.58597 9.15 134.61 137.32 246.07 396.56 452.86 468.02 528.57 537.97 556.93 658.75 750.09 754.60 848.36 863.84 908.15 992.39 1165.97 1216.41 1241.94 1260.79 1307.93 1393.39 1395.70 1459.11 1469.28 1517.67 1528.01 1554.78 1556.31 1645.09 1676.60 1676.83 1695.77 1729.22 1778.21 1838.69 1840.78 1885.95 1908.12 1997.58 1999.60 2054.43 2068.49 2091.78 2129.26 2164.36 2172.30 2178.73 2196.74 2251.14 2279.54 2340.37 2341.00 2343.06 2345.51 2364.51 2380.50 2405.22 2705.50 3675.52 4601.73 4608.26 4609.62 4619.12 4640.39 4642.17 4647.83 4654.65 4655.37 4659.89 4704.58 4711.24 4713.43 4713.94 4786.59 4918.69 0.266581 0.276762 0.277707 0.228679 -463.399136 -463.388955 -463.388011 -463.437038 1.644374D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC#CC12CCC(CC1)CC2=C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 38.098955 21.481646 17.020684 24.061307 8 6 8 |36.858105| |12.964720|36.858105| |7.166679|16.025041|36.858105| |4.610562|7.154668|12.921625|36.858105| |3.918345|5.453152|7.701597|12.284105|36.858105| |2.992913|3.845919|4.956398|7.476769|12.293578|36.858105| |2.824351|3.610235|4.658195|7.282285|7.547048|12.422852|36.858105| |2.992011|3.845142|4.956504|7.476909|6.478697|7.613764|12.422778|36.858105| |3.915422|5.449565|7.700592|12.284773|7.589592|6.452441|7.546636|12.292935|36.858105| |2.961903|3.811699|4.939855|7.527930|6.481502|7.638851|12.431655|7.637344|6.506584|36.858105| |3.832742|5.326764|7.587826|12.477145|7.659509|6.536582|7.616738|6.509435|7.657879|12.488628|36.858105| |3.944193|5.222040|6.593514|7.535547|5.364349|4.603292|5.072075|4.578544|5.350745|7.625088|14.449746|36.858105| |17.567593|9.014238|5.939948|4.110074|3.399233|2.705450|2.638900|2.832596|3.664159|2.804238|3.584896|3.792844|0.500000| |17.567382|9.016986|5.939026|4.125314|3.685922|2.852867|2.657822|2.853018|3.682052|2.696782|3.354183|3.330477|0.301399|0.500000| 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|2.740977|3.417649|4.229128|5.792178|4.840733|5.524459|8.831215|17.543658|8.737431|6.940312|5.718712|4.328375|0.073885|0.072283|0.069020|0.108569|0.121158|0.123613|0.141675|0.213928|0.500000| |2.766786|3.448025|4.255669|5.807207|5.732959|6.943505|8.829537|17.541929|8.732872|5.533290|4.868518|3.676631|0.072435|0.075160|0.069627|0.120848|0.155541|0.141789|0.207646|0.212992|0.303960|0.500000| |4.044170|5.477647|7.149707|8.836727|6.941794|5.693350|5.833997|8.715017|17.562972|4.862031|5.559124|4.271365|0.103466|0.110484|0.095636|0.142272|0.209986|0.120366|0.152725|0.127550|0.182758|0.228396|0.500000| |3.969048|5.368015|7.046814|8.821289|5.517660|4.837495|5.843077|8.708208|17.577987|5.749578|6.970518|5.424022|0.107912|0.101971|0.094198|0.123597|0.142394|0.108822|0.120061|0.127854|0.228238|0.182324|0.303833|0.500000| 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