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0.5856 0.8310 0.6799 0.1706 0.8449 0.1809 0.7827 0.8570 0.5497 0.7770 0.7551 0.2578 0.5627 0.6767 0.1095 0.8480 0.5358 0.7111 0.8548 0.8537 0.2609 0.8571 0.3915 0.8566 0.5738 0.2842 0.8293 0.8494 0.8335 0.8532 0.8532 0.8571 0.8147 0.7130 0.8420 0.8513 0.7646 0.7382 0.7980 0.8045 0.7888 0.8569 0.7431 0.5479 0.7211 0.5980 0.8469 0.8531 0.7613 0.8335 0.8413 0.8352 0.6749 0.4047 0.4245 0.3862 0.3789 0.5341 0.6880 0.4709 0.5779 0.7488 0.2043 0.8540 0.7772 0.2217 0.3572 0.4739 0.8531 0.4520 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 7 6 6 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 14.00307 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 981.99041 2268.85740 2683.58082 0.99999 -0.00453 -0.00001 0.00453 0.99998 0.00431 -0.00001 -0.00431 0.99999 1 0.08820 0.03818 0.03228 1.83784 0.79544 0.67251 131.61 161.55 257.38 356.03 482.74 545.65 576.86 628.95 657.23 707.67 731.29 801.28 856.60 935.64 1066.09 1133.32 1156.93 1239.65 1302.28 1335.23 1338.97 1359.64 1398.36 1458.31 1465.40 1472.21 1492.16 1513.82 1544.27 1563.24 1575.52 1608.88 1623.78 1684.47 1709.56 1760.01 1787.82 1815.62 1863.77 1896.80 1946.28 1964.35 1989.29 2010.21 2022.05 2035.23 2054.08 2076.70 2080.30 2094.18 2130.54 2159.14 2271.99 2305.00 2348.52 2352.21 2385.09 2389.39 2406.37 2428.69 2461.47 2728.19 4441.88 4457.68 4569.96 4650.91 4674.29 4692.84 4700.91 4706.42 4713.25 4758.51 4764.56 4787.91 4791.92 4834.06 4892.93 5421.69 0.271547 0.280459 0.281403 0.237445 -496.516732 -496.507820 -496.506876 -496.550835 1.474392D-04 MUNgauss RevisionA2.1 retrievium 07-Feb-2023 GDB_13 Smiles: C=C1CNCC2(C1)C1CN2CC1 RHF 6-31G(d) (6D,10F) C1 164.131349 |X|Y|Z| 34.580230 21.807457 15.376895 22.634306 11 6 7 9 2 |36.858105| |14.449794|36.858105| |7.673127|12.640532|36.858105| |5.406211|7.883893|13.113790|53.358707| |4.631483|6.703859|7.855635|17.889924|36.858105| |5.262736|7.546217|6.433275|10.555539|12.419558|36.858105| |7.653962|12.608517|7.522796|9.082659|7.760422|12.358749|36.858105| |3.866326|4.833017|4.251382|6.663969|7.151622|12.248106|7.250596|36.858105| |4.189110|4.873938|3.981049|5.969902|5.437861|9.239336|6.837444|12.381740|36.858105| |4.872330|5.989798|5.051840|8.269508|7.283753|12.598359|7.515968|9.239416|12.742852|53.358707| |3.618935|4.324929|4.121314|7.255853|6.675762|8.212469|5.092548|8.216757|8.454308|17.569398|36.858105| |3.211631|3.884513|3.717727|6.278116|6.515895|7.934511|4.945505|12.392284|8.169658|10.940423|12.166777|36.858105| |17.702631|9.091347|6.990412|6.706513|4.011673|4.239749|5.476893|3.235337|3.458448|5.504111|3.184234|2.810352|0.500000| |17.703894|9.092069|5.485954|5.896629|3.999565|4.823618|6.972506|3.795676|4.320314|6.363807|3.447651|3.099977|0.289250|0.500000| |6.153193|8.955204|17.369727|12.240184|6.938800|5.538384|6.648594|3.952558|3.548434|5.714397|3.575070|3.427394|0.158492|0.131480|0.500000| |7.291515|8.889316|17.594655|12.493396|5.691254|4.879723|5.508760|3.493649|3.402578|5.808337|3.593506|3.174386|0.219802|0.143576|0.300887|0.500000| |4.383833|5.782668|9.397892|25.917105|9.415254|5.725237|5.025411|4.101663|3.642763|6.483466|4.556099|4.069539|0.116839|0.100083|0.219842|0.224387|0.500000| |4.240215|6.000532|7.070669|12.187574|17.375516|8.961284|7.185009|6.429814|4.668613|7.419003|5.073033|5.556574|0.102783|0.103062|0.206782|0.143121|0.214137|0.500000| |3.752857|4.947312|5.722599|12.637103|17.676768|8.709183|5.555796|6.620896|5.015464|8.994652|7.499978|7.472258|0.093407|0.092633|0.144330|0.128501|0.233122|0.303879|0.500000| |7.348206|8.946333|5.521633|6.750093|5.550867|8.653269|17.661297|6.709767|7.459487|9.457362|4.660178|4.531796|0.144297|0.221976|0.138605|0.124435|0.110036|0.144688|0.122481|0.500000| |6.073941|8.950800|6.765434|7.984870|7.129137|8.933820|17.474207|6.524911|5.462478|7.554942|4.286160|4.514410|0.130391|0.155430|0.194827|0.138498|0.131145|0.220538|0.144495|0.304254|0.500000| |3.494584|4.273583|3.794969|5.659771|5.833777|8.160946|6.339483|17.581657|8.194596|8.348157|5.672594|8.428766|0.081969|0.096572|0.102773|0.087358|0.100115|0.165105|0.149878|0.169022|0.180459|0.500000| |4.646985|5.161190|3.934340|5.492781|4.728335|7.631668|7.390986|8.514431|17.698178|12.060551|5.868170|5.686390|0.103527|0.141389|0.098209|0.094110|0.093187|0.117672|0.116491|0.271921|0.161132|0.194268|0.500000| |3.476702|3.863615|3.294160|4.960679|4.348819|6.243830|4.927189|8.441198|17.575051|11.904072|7.812081|7.535426|0.082625|0.100532|0.082529|0.080821|0.087245|0.105772|0.118100|0.148801|0.116150|0.180234|0.301477|0.500000| |3.530691|4.247397|4.364862|8.333143|7.176768|7.052797|4.634748|6.159111|5.895006|12.267001|17.641250|8.515109|0.088688|0.090597|0.103835|0.107418|0.150360|0.145262|0.250826|0.113593|0.110668|0.129229|0.127430|0.150874|0.500000| |3.226291|3.656322|3.440061|5.728288|4.853820|5.818085|4.160218|6.213564|7.368738|12.366827|17.601532|8.578089|0.080214|0.087479|0.083771|0.086338|0.103338|0.109425|0.147942|0.111518|0.098739|0.130328|0.149228|0.228255|0.303157|0.500000| |2.798862|3.253729|3.082780|4.981603|4.756347|5.664164|4.038012|8.720350|7.088153|8.336378|8.567220|17.562682|0.068831|0.076641|0.080000|0.075042|0.092040|0.118924|0.147377|0.108081|0.104331|0.199906|0.143477|0.215284|0.176780|0.220112|0.500000| |2.977912|3.633515|3.681097|6.395676|6.856549|6.756744|4.452384|8.608987|5.730040|8.247476|8.517535|17.584668|0.073656|0.078397|0.096649|0.087315|0.120287|0.170334|0.248347|0.109612|0.118563|0.197634|0.123406|0.146609|0.216111|0.177210|0.302641|0.500000| 496.520820 -2687.895845 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