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111.3492 26.0381 27.2070 36.6478 10.2110 2.5356 0.1490 0.2474 0.4028 0.2879 0.1578 0.2518 0.1658 1.0530 0.8100 1.1935 3.2402 1.3709 0.6795 2.1029 0.4931 5.1501 3.5629 7.4915 5.3055 8.0395 2.2010 12.1936 4.8552 12.4389 2.3378 6.0310 1.5108 3.3920 5.8744 6.3381 3.7808 3.6191 4.6569 10.2699 1.7699 2.3450 2.7503 2.1753 3.3858 4.4771 1.9239 5.8064 7.0477 10.6687 1.7977 6.9858 3.6825 1.6791 1.5293 1.5707 4.7269 8.4953 5.6225 1.6785 2.2498 4.5199 6.6082 3.0425 11.9155 23.0319 4.4147 16.7102 13.9829 11.4821 13.8763 12.9681 49.3626 115.8373 32.7921 104.0458 37.5908 139.1363 61.4850 83.2990 83.7453 66.5455 120.4997 76.4471 73.9981 50.9520 76.0577 99.0565 46.4533 118.2053 0.4246 0.5356 0.5872 0.7105 0.2711 0.6593 0.6950 0.3835 0.2480 0.7500 0.1112 0.2170 0.4514 0.4943 0.7050 0.3571 0.7495 0.1854 0.2554 0.4344 0.4998 0.1011 0.7429 0.1856 0.7500 0.0843 0.7442 0.7426 0.7479 0.5260 0.6738 0.6798 0.7317 0.7049 0.7497 0.6293 0.5060 0.7453 0.4267 0.7463 0.7498 0.7437 0.7044 0.7280 0.6091 0.6706 0.7144 0.3328 0.4490 0.7457 0.6437 0.4614 0.7229 0.6726 0.7421 0.3268 0.7290 0.2876 0.7248 0.7483 0.7241 0.7195 0.6967 0.6601 0.7369 0.5214 0.1951 0.2971 0.7491 0.0506 0.3503 0.0652 0.4645 0.3593 0.4414 0.5159 0.2161 0.6691 0.5464 0.6663 0.4651 0.1550 0.5414 0.3026 0.5960 0.6976 0.7399 0.8307 0.4265 0.7947 0.8201 0.5544 0.3975 0.8571 0.2002 0.3567 0.6220 0.6615 0.8270 0.5263 0.8568 0.3128 0.4069 0.6057 0.6665 0.1836 0.8525 0.3131 0.8571 0.1556 0.8533 0.8523 0.8558 0.6894 0.8051 0.8094 0.8450 0.8269 0.8569 0.7725 0.6720 0.8541 0.5982 0.8547 0.8570 0.8530 0.8265 0.8426 0.7570 0.8029 0.8334 0.4994 0.6198 0.8543 0.7832 0.6314 0.8392 0.8043 0.8520 0.4926 0.8433 0.4467 0.8405 0.8560 0.8400 0.8369 0.8212 0.7952 0.8485 0.6854 0.3265 0.4580 0.8566 0.0963 0.5189 0.1224 0.6344 0.5286 0.6124 0.6807 0.3554 0.8017 0.7067 0.7997 0.6349 0.2684 0.7025 0.4646 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 7 6 6 6 6 6 6 7 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 928.43336 2756.03350 2987.81860 0.99999 -0.00021 -0.00529 0.00026 0.99994 0.01064 0.00529 -0.01064 0.99993 1 0.09329 0.03143 0.02899 1.94386 0.65483 0.60403 33.16 129.22 170.55 236.96 322.76 358.40 379.32 413.70 443.25 482.19 560.96 616.48 682.15 838.44 866.47 892.71 993.99 1091.98 1110.70 1259.99 1284.98 1315.82 1354.81 1371.50 1428.61 1450.01 1470.24 1488.53 1507.17 1566.60 1587.04 1624.77 1672.07 1729.91 1734.72 1761.47 1776.57 1810.93 1815.15 1827.17 1877.03 1898.53 1915.28 1946.61 1959.28 2012.30 2050.18 2064.71 2073.51 2121.75 2133.34 2161.82 2165.57 2219.57 2251.89 2269.37 2304.84 2333.84 2351.64 2361.83 2363.69 2366.73 2380.08 2393.22 2406.28 2412.58 4499.64 4527.99 4588.19 4595.13 4602.11 4615.41 4658.10 4658.67 4670.21 4675.03 4678.50 4680.84 4690.27 4728.74 4765.38 4795.74 4811.53 5467.14 0.292875 0.303749 0.304693 0.255613 -497.697331 -497.686458 -497.685514 -497.734593 1.646118D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: CC1CN(C)C2(C1)C1CCNC21 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 38.232614 20.419218 16.693023 23.532570 10 6 7 8 2 |36.858105| |12.485287|36.858105| |7.386427|12.287695|36.858105| |5.128543|7.804845|12.960970|53.358707| |4.307269|5.478619|7.807533|17.849626|36.858105| |5.086992|8.098899|8.196588|17.980689|7.820251|36.858105| |7.374505|12.420900|7.902926|10.917550|5.937899|12.552630|36.858105| |3.988709|5.780849|5.620746|10.110338|5.177349|12.584456|7.363225|36.858105| |3.255248|4.403299|4.817162|8.629303|4.731030|7.304153|4.844286|12.491139|36.858105| |2.783066|3.559215|3.919659|7.245467|4.639405|5.954782|4.093889|7.907968|12.395935|36.858105| |3.053345|3.919202|4.309723|8.631600|5.983105|7.536123|4.870964|7.991973|8.046069|13.012969|53.358707| |3.714406|5.028771|5.055746|10.009916|6.085918|12.768588|7.225060|12.703367|7.885170|8.098489|17.907277|36.858105| |17.532663|8.777971|6.704530|6.160805|3.849860|4.248791|5.414633|3.510186|3.012035|2.565612|3.731112|3.209137|0.500000| |17.538818|8.781803|5.411383|5.738054|3.606934|4.489068|6.632853|3.728205|3.010275|2.593015|3.843669|3.466965|0.301895|0.500000| |17.530887|8.786712|6.693353|6.775845|4.566317|4.785379|6.708545|3.637880|3.011891|2.671887|4.093876|3.597629|0.301416|0.301303|0.500000| |8.925665|17.526919|8.834606|8.680256|4.477031|6.972771|8.932392|6.005429|4.630294|3.553223|5.043016|4.696068|0.212486|0.214017|0.173645|0.500000| |6.058553|8.704582|17.549854|12.264744|5.991964|6.319312|5.828041|5.143164|4.825303|3.782620|5.294807|4.344699|0.172020|0.130519|0.146629|0.228056|0.500000| |7.287745|8.731288|17.542744|12.338268|7.840357|6.099324|6.290444|4.363802|3.876242|3.365121|5.118899|4.229902|0.192160|0.143993|0.210075|0.177185|0.303016|0.500000| |4.646930|5.513270|6.933634|12.128442|17.418997|6.873942|6.221472|4.531026|3.932635|3.874349|6.821030|5.459361|0.111751|0.108011|0.146273|0.120063|0.143434|0.213232|0.500000| |3.557848|4.436164|5.663597|12.491270|17.665900|7.089584|5.097823|5.195023|4.959007|5.407010|10.477640|6.732451|0.088963|0.086275|0.103309|0.106219|0.131581|0.151509|0.299347|0.500000| |3.959046|4.753684|7.105770|12.489475|17.562959|5.680733|4.672502|4.232732|4.135948|4.031919|6.492377|4.622897|0.103136|0.091498|0.116883|0.111265|0.166560|0.221170|0.300870|0.301688|0.500000| |7.004263|8.772465|6.685905|9.389074|6.148487|8.842707|17.499712|5.541743|4.016994|3.650462|6.148186|6.264184|0.141403|0.175477|0.207517|0.174775|0.136789|0.170208|0.204134|0.145635|0.132688|0.500000| |6.261778|8.663312|5.662171|7.772691|4.508693|8.679405|17.558696|7.014411|4.528927|3.837696|5.996482|6.559429|0.132391|0.179784|0.153560|0.220808|0.129527|0.130819|0.130013|0.114300|0.103089|0.301394|0.500000| 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