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1.9458 1.6260 1.6737 1.6677 1.6647 1.7760 10.2251 13.1270 6.2198 6.2642 6.7809 6.7101 6.6423 6.8047 6.8668 6.9796 6.9750 6.9934 7.1234 6.9252 7.2033 7.6148 8.6236 0.2760 0.7532 0.3358 0.0290 0.3197 0.7675 1.0825 3.2002 0.3255 2.4225 1.0887 3.5549 2.1067 10.0269 0.0517 5.9975 8.0804 1.5546 1.7039 3.2352 9.4254 6.9251 4.6342 10.5609 3.3138 4.8319 17.8617 24.0005 24.1022 9.0730 2.9399 12.2034 1.3266 53.4390 27.6211 1.5097 3.1981 4.9962 7.8395 2.4231 11.9535 6.5773 9.3711 4.7449 1.4477 2.8205 1.4725 7.5568 19.8450 1.8755 4.4644 10.7414 6.2713 5.8912 3.2456 4.0549 1.6071 1.0484 2.9657 32.0824 42.3898 30.6929 28.5550 30.6696 30.7199 4.5784 69.0718 18.2686 37.5992 63.4805 37.7032 13.8659 20.8941 21.2883 2.3480 6.1538 2.3873 1.2978 0.3900 0.9137 1.2320 1.5101 4.0752 2.2194 2.9083 3.3618 0.8175 4.1796 2.0513 22.2200 2.7038 7.7315 5.1947 1.6713 1.1221 13.3086 3.5107 4.0078 6.6197 6.3806 8.4112 3.5435 5.8538 7.1268 5.1018 2.4007 10.2784 4.7426 1.2779 2.1429 6.4389 19.8716 2.1938 8.3683 0.5237 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1357.77 1370.70 1394.79 1418.20 1422.80 1467.03 1495.11 1505.37 1507.79 1540.36 1598.76 1621.80 1625.35 1680.29 1700.76 1774.31 1787.80 1816.93 1845.54 1889.54 1908.03 2008.36 2019.95 2043.02 2049.90 2094.65 2106.39 2148.28 2182.86 2200.40 2253.91 2257.60 2300.45 2336.13 2352.23 2353.44 2357.82 2366.85 2642.91 2719.79 4586.46 4606.55 4651.54 4657.31 4675.65 4688.79 4692.69 4716.55 4717.92 4744.80 4750.18 4785.88 4814.56 4894.24 5310.13 0.255365 0.265001 0.265945 0.220950 -479.401995 -479.392358 -479.391414 -479.436410 1.509173D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: CC1=CC(=C)C2C3CC1C2(C)N3 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 25.419898 27.508368 19.094867 23.723846 9 6 7 8 1 |36.858105| |12.672735|36.858105| |7.640764|14.346041|36.858105| |4.938979|7.782641|12.914600|36.858105| |3.853288|5.217876|7.763173|14.369393|36.858105| |4.398286|6.714099|7.553842|12.627769|7.669065|36.858105| |4.052729|5.716576|5.549514|7.041464|5.249447|12.237043|36.858105| |5.230553|7.474272|6.205191|6.318301|4.617724|7.803198|12.480047|36.858105| |7.361245|12.568888|7.784822|6.736017|4.598030|8.050704|8.219955|12.182462|36.858105| |5.014259|7.529681|6.567336|7.272545|4.977424|12.328241|9.626649|8.105892|12.296350|36.858105| |4.520359|5.863485|5.248722|5.403146|4.125566|7.063841|5.543595|5.023974|7.259411|12.626429|36.858105| |3.872352|5.161499|4.657162|5.369851|4.138378|8.921355|12.800096|8.300983|8.102472|12.794708|7.399364|53.358707| |17.577877|8.840176|7.223991|4.635212|3.820101|3.889700|3.496103|4.267645|5.421823|4.146078|3.859039|4.467298|0.500000| |17.516840|8.880128|5.935873|4.253931|3.386912|4.014968|3.695510|4.542279|6.621869|4.882378|4.811881|5.122881|0.300665|0.500000| |17.513949|8.882556|5.949337|4.259780|3.424241|3.936577|3.905520|5.335568|6.690208|4.436400|3.883439|5.020125|0.300726|0.302983|0.500000| |6.984171|9.088043|17.685481|8.693020|7.083374|5.457082|4.271692|4.705290|5.527291|4.837131|4.239851|5.021772|0.218808|0.151545|0.152063|0.500000| |3.744910|4.748388|7.055548|9.064652|17.701305|5.481952|4.159682|3.925279|3.961662|4.054031|3.525793|4.642929|0.108001|0.090682|0.092492|0.212301|0.500000| |3.220496|4.192573|5.532980|9.064463|17.704339|6.998661|5.059928|4.150580|3.985016|4.529797|3.819820|5.483694|0.087760|0.080763|0.081333|0.140697|0.289121|0.500000| |3.579041|4.956660|5.620002|8.862310|7.158300|17.554425|8.745330|5.599071|5.670980|8.711504|6.470565|10.415828|0.090590|0.093525|0.089795|0.124650|0.142322|0.211433|0.500000| |3.366463|4.429147|4.472878|5.697279|4.801280|8.212703|17.616284|8.474383|5.678738|6.329083|4.325871|11.706160|0.083169|0.085589|0.091982|0.101467|0.107506|0.136797|0.202629|0.500000| |4.529934|5.643652|4.660872|4.654521|3.675159|5.637178|8.823949|17.602974|8.586932|6.284321|4.356055|10.098172|0.103424|0.113739|0.135485|0.104988|0.089472|0.094729|0.124758|0.201830|0.500000| |5.326272|7.366684|6.645234|6.495840|4.930481|6.645792|8.663357|17.601646|8.576702|6.022916|4.155317|7.874236|0.125669|0.121328|0.155179|0.144160|0.119763|0.119697|0.137286|0.198714|0.299650|0.500000| |7.190774|8.815262|5.697977|4.897917|3.655944|5.683828|6.123837|8.600645|17.584354|8.695633|6.648822|9.410581|0.142627|0.201789|0.194640|0.124651|0.090547|0.090441|0.124132|0.129032|0.220793|0.180090|0.500000| |5.046266|6.396081|5.873476|5.583104|4.288929|6.242015|4.681523|4.494134|6.596602|8.865510|17.565632|7.432597|0.122423|0.152707|0.114053|0.135083|0.104664|0.106625|0.157014|0.104272|0.107031|0.109103|0.166655|0.500000| 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