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0.7938 0.7856 0.4515 0.4848 0.7265 0.7415 0.5472 0.8448 0.2382 0.7954 0.8053 0.5389 0.3516 0.8238 0.5643 0.8180 0.8039 0.6660 0.4627 0.8457 0.3562 0.5817 0.4657 0.5957 0.8523 0.8456 0.6540 0.8446 0.8528 0.7967 0.8194 0.5771 0.8349 0.8058 0.8457 0.8561 0.5060 0.8408 0.8478 0.3212 0.3811 0.8300 0.8566 0.8491 0.5582 0.8377 0.7256 0.7278 0.8466 0.8267 0.8333 0.8471 0.8264 0.8142 0.4018 0.4362 0.8539 0.3122 0.3648 0.2828 0.2728 0.7792 0.4201 0.6579 0.7969 0.8185 0.6888 0.2676 0.8295 0.4504 0.3865 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 6 6 6 6 7 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 12.00000 14.00307 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 1303.55548 1950.15315 2817.99042 0.99978 0.01404 -0.01582 -0.01424 0.99982 -0.01264 0.01564 0.01286 0.99979 1 0.06644 0.04441 0.03074 1.38448 0.92544 0.64044 76.27 134.48 250.16 288.30 337.63 383.10 399.35 447.91 474.71 560.35 561.45 624.25 701.25 788.31 826.16 929.69 934.23 1069.37 1242.93 1321.69 1342.99 1368.35 1427.14 1428.71 1454.00 1494.78 1514.06 1533.05 1546.62 1590.12 1628.62 1647.47 1699.64 1744.39 1759.87 1795.33 1825.54 1843.56 1868.04 1882.80 1940.82 1988.38 2001.97 2003.11 2038.20 2063.11 2077.07 2116.77 2143.22 2179.10 2219.27 2235.08 2247.47 2319.72 2351.01 2360.54 2364.21 2366.19 2376.84 2405.06 2415.55 2734.77 4431.03 4499.85 4514.99 4583.71 4606.52 4619.53 4671.08 4678.28 4694.44 4695.86 4720.44 4729.06 4744.06 4850.42 4859.49 5429.26 0.267631 0.278009 0.278953 0.231744 -496.543665 -496.533287 -496.532343 -496.579552 1.583398D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1CN(C)C2C1=CCC21CN1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 32.569855 26.490871 14.060046 22.977332 10 6 7 8 2 |36.858105| |12.450154|36.858105| |7.398360|12.287469|36.858105| |5.612323|7.869076|12.997624|53.358707| |4.030030|5.120544|7.883438|17.944723|36.858105| |5.236552|7.736946|8.212886|17.845241|7.745151|36.858105| |7.521475|12.637105|8.067166|11.238419|5.219715|12.661348|36.858105| |5.950194|7.246793|5.207724|7.594821|4.038580|8.114670|14.457154|36.858105| |4.222550|4.978325|4.288407|7.013353|4.030752|7.847430|8.159723|12.558279|36.858105| |4.223769|5.204502|5.130923|10.020514|5.653949|12.444668|8.104320|8.042577|12.426742|36.858105| |3.256609|3.813420|4.019126|7.668022|5.273986|7.168613|5.037611|5.016476|7.176412|12.977561|36.858105| |3.844714|4.294018|4.440127|8.648008|5.312933|7.379982|5.671973|5.677715|7.530689|13.215949|13.089844|53.358707| |17.538183|8.783888|6.643647|6.533569|3.705270|4.276074|5.488090|4.483313|3.421552|3.482273|2.817211|4.412561|0.500000| |17.556654|8.780648|5.420893|6.124865|3.383975|4.571815|6.779554|6.218001|4.238390|3.929962|3.043224|4.830291|0.301612|0.500000| 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|3.638783|4.749951|6.957076|12.220393|17.417470|6.911720|4.812835|3.764707|3.753034|4.991960|4.718364|5.999101|0.094497|0.086805|0.100759|0.119709|0.216851|0.161734|0.300140|0.300261|0.500000| |4.347203|6.374725|6.930654|12.283678|7.206522|17.358648|8.824572|6.473649|6.535286|8.808848|6.380361|7.679098|0.103606|0.108516|0.115986|0.158819|0.191578|0.140064|0.145002|0.177373|0.212927|0.500000| |5.852559|6.216639|4.370965|5.977923|3.342004|5.621548|8.912332|17.715239|8.327645|5.628979|3.991049|6.132024|0.123906|0.191948|0.151814|0.155365|0.106195|0.104411|0.082641|0.087900|0.087435|0.133966|0.500000| |3.818046|4.154999|3.636522|5.849394|3.490479|5.720801|6.001454|8.731951|17.574614|8.790583|6.446811|10.033604|0.087151|0.108637|0.112002|0.100843|0.089347|0.088640|0.083942|0.100144|0.089168|0.134479|0.202476|0.500000| |3.587720|4.279316|3.758332|5.939177|3.629492|6.449746|6.431508|8.764910|17.491304|8.724813|6.361303|7.787829|0.083520|0.101103|0.098821|0.109530|0.097076|0.088001|0.084782|0.102154|0.098003|0.173233|0.189003|0.301533|0.500000| |2.851088|3.245416|3.310355|5.847276|4.080902|5.330649|4.197621|4.445890|6.578010|8.598980|17.691984|12.097754|0.069202|0.075880|0.083831|0.080420|0.085173|0.081597|0.094654|0.132633|0.105279|0.139154|0.102602|0.179812|0.176139|0.500000| |3.043032|3.606869|4.033655|7.822502|6.140174|6.621887|4.481427|4.198020|5.353979|8.661456|17.685599|11.836909|0.074833|0.077739|0.089331|0.088308|0.104905|0.098214|0.131930|0.228980|0.154967|0.177461|0.094938|0.132465|0.139013|0.292976|0.500000| |4.029952|4.468040|4.966522|10.358771|6.462426|7.297567|5.463928|5.007636|5.783153|9.401131|9.254418|25.887546|0.095694|0.099550|0.129587|0.100773|0.114679|0.126329|0.151046|0.213419|0.137634|0.152580|0.112794|0.152818|0.127966|0.180839|0.223925|0.500000| 496.495683 -2664.089639 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