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43.2079 16.5638 30.2848 20.4689 2.9769 2.2958 2.0500 5.5287 0.7110 0.2350 1.6598 1.5354 0.5466 0.1923 1.3063 1.0554 4.9271 5.8850 4.7628 3.2946 6.7385 4.9003 6.6386 10.2734 9.9523 5.4698 7.9650 5.2057 8.6354 14.4413 9.5569 2.9398 2.4082 3.0660 3.4854 1.8928 0.7822 3.3141 7.7459 0.6799 9.6652 4.2180 9.7236 5.9807 6.5256 4.4900 7.3144 6.6473 7.3989 9.7624 3.6872 2.0426 8.9343 30.6837 4.6049 3.1908 10.3969 1.2427 11.6890 2.0332 34.6460 17.8639 29.4739 19.9970 15.5119 13.9245 19.0565 5.3724 110.1780 42.8773 186.5243 125.1037 55.9414 72.2864 102.6415 122.2294 85.0508 86.1314 58.5257 49.9377 65.6176 113.5595 42.5810 35.8511 83.6676 122.1025 35.1575 86.7121 0.7487 0.7396 0.7471 0.7474 0.7322 0.5988 0.7491 0.5994 0.4427 0.7225 0.5330 0.6447 0.1139 0.3652 0.4775 0.2687 0.4125 0.7026 0.4908 0.1284 0.6097 0.0839 0.7211 0.2956 0.6512 0.7481 0.2305 0.1878 0.7306 0.7077 0.7396 0.7469 0.7483 0.7012 0.7053 0.7169 0.4732 0.6400 0.7245 0.1480 0.1953 0.3858 0.6838 0.5575 0.7097 0.7305 0.7098 0.7242 0.2620 0.3734 0.3293 0.5982 0.6506 0.2668 0.5996 0.4867 0.4211 0.7500 0.5637 0.7477 0.7460 0.7494 0.7500 0.7470 0.1533 0.7203 0.0625 0.0471 0.2782 0.1899 0.1284 0.7499 0.7494 0.7322 0.2741 0.7184 0.7475 0.3477 0.4398 0.4955 0.2545 0.1114 0.1788 0.7460 0.8563 0.8503 0.8552 0.8555 0.8454 0.7491 0.8566 0.7495 0.6137 0.8389 0.6954 0.7840 0.2044 0.5350 0.6464 0.4235 0.5841 0.8253 0.6584 0.2275 0.7576 0.1548 0.8380 0.4564 0.7887 0.8559 0.3747 0.3162 0.8443 0.8288 0.8503 0.8551 0.8561 0.8243 0.8272 0.8351 0.6424 0.7805 0.8402 0.2578 0.3268 0.5568 0.8122 0.7159 0.8302 0.8443 0.8303 0.8401 0.4152 0.5437 0.4954 0.7486 0.7884 0.4212 0.7496 0.6547 0.5927 0.8571 0.7210 0.8556 0.8545 0.8567 0.8571 0.8552 0.2658 0.8374 0.1177 0.0900 0.4353 0.3192 0.2276 0.8570 0.8567 0.8454 0.4303 0.8361 0.8555 0.5160 0.6109 0.6626 0.4058 0.2004 0.3034 0.8545 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 29 30 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 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 1.00783 1.00783 1341.91492 2767.80212 3073.14083 0.99999 -0.00176 -0.00434 0.00176 1.00000 0.00066 0.00434 -0.00067 0.99999 1 0.06455 0.03129 0.02818 1.34490 0.65205 0.58726 95.76 174.73 184.27 212.74 270.54 292.21 309.31 335.74 351.31 406.72 457.27 491.05 557.45 650.37 687.40 724.25 850.97 931.05 954.30 1097.19 1135.26 1170.01 1223.27 1288.20 1316.92 1375.39 1439.08 1451.90 1479.43 1480.28 1553.19 1581.08 1615.47 1641.11 1653.58 1699.98 1706.83 1709.33 1720.19 1791.02 1800.61 1844.73 1873.75 1940.88 1950.33 1963.84 1992.25 2023.58 2087.25 2102.73 2133.29 2211.53 2225.54 2252.47 2254.68 2273.44 2288.35 2338.57 2357.19 2357.60 2359.68 2365.92 2373.59 2383.44 2736.26 2745.00 4592.67 4604.19 4607.15 4623.80 4641.15 4659.02 4676.98 4683.34 4689.97 4695.80 4705.88 4723.32 4728.24 4742.33 4758.02 4776.81 4800.82 4882.41 0.288013 0.299974 0.300918 0.250673 -464.534548 -464.522586 -464.521642 -464.571888 1.685259D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC=CC12CC(=C)C(C1C)C2C RHF 6-31G(d) (6D,10F) C1 162.140851 |X|Y|Z| 37.014424 23.776844 19.504026 25.795849 6 6 6 |36.858105| |12.673788|36.858105| |7.602361|14.414724|36.858105| |4.864746|7.579777|12.762880|36.858105| |4.186474|6.247107|7.265487|12.348374|36.858105| |3.190968|4.260675|5.062210|8.191387|12.463367|36.858105| |2.675886|3.391408|3.785068|5.248895|7.413634|14.470669|36.858105| |3.190167|4.170248|5.440529|9.248524|8.093896|12.634614|7.458779|36.858105| |3.773569|5.066311|7.171017|12.196216|7.893818|8.031407|5.361529|12.258798|36.858105| |3.445386|4.406525|5.411930|7.068173|6.315085|6.387521|4.945311|7.088790|12.518503|36.858105| |3.760494|5.053668|7.124483|12.163867|8.005743|8.112033|5.401655|12.229436|8.915807|5.293837|36.858105| |3.501823|4.296461|5.909212|7.149366|4.963374|5.015754|3.868844|7.205176|6.488193|4.285192|12.497637|36.858105| |17.523349|8.871287|5.924590|4.196575|3.793350|2.942852|2.518383|2.897422|3.262801|2.963779|3.448036|3.233209|0.500000| |17.566377|8.851563|7.166192|4.589348|3.743087|2.983233|2.501294|3.107512|3.714585|3.341270|3.695105|3.643072|0.300997|0.500000| |17.523651|8.870955|5.923866|4.198245|3.793126|2.945857|2.521190|2.900193|3.457745|3.337675|3.254950|3.013179|0.302865|0.301000|0.500000| |8.674904|17.667166|9.173164|6.924128|7.080030|4.520727|3.664744|4.082033|4.717766|4.286877|4.722318|3.820789|0.207047|0.171435|0.207047|0.500000| |7.027213|9.215015|17.632792|8.726645|5.337978|4.232420|3.278637|4.882687|6.452072|4.893798|6.377550|6.338858|0.152548|0.219674|0.152578|0.174753|0.500000| |4.216531|6.158452|6.461109|8.682486|17.554067|8.719026|6.434902|6.149097|5.633181|4.651026|6.992792|4.604174|0.111282|0.102530|0.104295|0.206788|0.134391|0.500000| |4.234192|6.193937|6.454572|8.627256|17.569993|8.703815|6.447270|6.105620|6.791614|6.673350|5.655294|4.000412|0.104900|0.102719|0.111690|0.209620|0.134067|0.301478|0.500000| |2.610754|3.270653|3.481578|4.530635|6.665384|9.098566|17.692008|5.411572|4.385555|4.253953|4.423230|3.298517|0.069069|0.066784|0.069120|0.101379|0.083146|0.175650|0.176452|0.500000| |2.365641|2.907953|3.261385|4.354834|5.386405|9.106865|17.699073|6.691317|4.733510|4.423984|4.752303|3.641871|0.062061|0.062438|0.062146|0.085214|0.081254|0.133619|0.133705|0.288743|0.500000| |2.722857|3.388071|4.231822|6.126384|5.640336|8.552605|6.694025|17.599786|8.206915|5.868258|8.196046|6.359459|0.069555|0.074700|0.069611|0.092045|0.110963|0.129967|0.129119|0.135223|0.194824|0.500000| |3.660846|4.630505|6.627228|8.740903|5.635702|5.700697|4.223491|8.740876|17.606118|8.961199|7.802567|7.260890|0.087631|0.104691|0.092641|0.114341|0.192008|0.124323|0.138881|0.098601|0.108991|0.199504|0.500000| |3.274735|4.209563|4.835172|6.348946|6.950638|7.178225|5.840162|6.533522|8.716163|17.591390|4.826901|3.766595|0.079701|0.085719|0.089288|0.120745|0.116530|0.139636|0.226698|0.142830|0.139163|0.150975|0.173481|0.500000| |3.816630|4.772893|5.675806|6.343896|5.458939|4.957818|3.987111|5.328747|8.837688|17.531193|4.559773|3.892917|0.088582|0.103296|0.105370|0.125673|0.145393|0.117496|0.168387|0.099999|0.099303|0.125305|0.212212|0.301275|0.500000| |2.928568|3.560375|4.271959|5.302558|4.812222|5.301411|4.447922|6.186128|8.846870|17.532665|4.529704|3.916804|0.071197|0.080422|0.079295|0.095806|0.113185|0.104976|0.137130|0.105787|0.117906|0.160848|0.218669|0.302643|0.301747|0.500000| |3.561779|4.693760|5.932332|8.524152|7.579045|7.620553|5.510645|8.530902|6.140375|4.266726|17.533276|8.957748|0.094302|0.095257|0.085457|0.127556|0.144475|0.218035|0.147250|0.129185|0.133072|0.183019|0.150234|0.114532|0.104447|0.103338|0.500000| |3.438953|4.109694|5.703907|6.522498|4.451698|4.505461|3.532913|6.595632|6.924929|4.608361|8.656393|17.586716|0.086141|0.102021|0.083541|0.099642|0.183978|0.110694|0.104633|0.084027|0.093689|0.168707|0.256546|0.107307|0.118045|0.120116|0.172758|0.500000| |3.832350|4.560589|6.099315|6.304248|4.504007|4.233483|3.367065|5.362875|5.181810|3.691481|8.835644|17.539892|0.100083|0.112910|0.088992|0.109695|0.190223|0.122303|0.103011|0.082654|0.087085|0.131260|0.157271|0.091842|0.097115|0.092918|0.215500|0.302156|0.500000| |2.940171|3.491138|4.453991|5.342552|4.212882|4.559075|3.724142|6.353450|5.181265|3.693686|8.859435|17.538991|0.077067|0.084375|0.071672|0.089148|0.129445|0.111273|0.096029|0.087914|0.101154|0.176085|0.156589|0.092536|0.092233|0.097321|0.216610|0.302598|0.302244|0.500000| 464.644886 -2522.909628 941.561713 -68.827059 -1185.530088 720.707525 -464.822564 2.000382 402FFFFFFFFFFFFD 4178841300000000 41116EFC71C71C72 409B600000000000 4020000000000000 40E2857FFFFFFFFF