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17.3484 65.1653 5.2006 6.7172 1.7993 12.6446 0.0907 0.0670 0.3596 0.1499 0.6031 0.5756 0.6508 0.5549 1.6960 0.5127 0.9627 0.3929 0.8192 0.8974 6.3697 7.9734 3.1986 1.4272 12.8960 1.4125 3.0434 1.9552 6.3551 5.6863 8.9413 4.5316 13.6135 2.7764 6.8550 3.4618 6.5892 2.0285 1.7724 3.1356 3.7581 6.0151 8.7886 3.4139 8.0968 6.6013 1.3845 3.1143 1.2303 2.2146 0.6018 4.0625 3.5207 1.8321 0.7325 1.2158 1.2462 3.8737 4.1392 3.7817 9.6190 5.5895 1.4866 0.5763 7.1580 9.7862 0.9523 17.9034 25.0835 14.7038 1.7975 6.4407 75.1402 34.3022 97.4605 17.6560 76.4458 69.7945 76.7588 122.4086 161.4237 98.0760 107.6106 48.8608 52.6538 113.4602 40.0997 114.1583 131.9052 42.4437 0.6000 0.7283 0.5850 0.7081 0.7453 0.5765 0.6329 0.3946 0.3907 0.6456 0.5501 0.7118 0.1570 0.6767 0.1572 0.1800 0.3349 0.2962 0.0208 0.7457 0.2390 0.6936 0.2086 0.1386 0.2510 0.7053 0.7281 0.4403 0.6467 0.3503 0.6067 0.7367 0.7500 0.7206 0.7426 0.6706 0.6168 0.7209 0.6825 0.7151 0.7090 0.6200 0.7453 0.6661 0.7374 0.5810 0.7491 0.7173 0.6727 0.7030 0.7484 0.7281 0.7127 0.7378 0.7131 0.7423 0.7308 0.4762 0.7356 0.6777 0.4126 0.7458 0.7435 0.6963 0.7369 0.6905 0.3427 0.1152 0.0356 0.7475 0.3030 0.6698 0.7131 0.1493 0.0683 0.7172 0.7320 0.5388 0.5315 0.1613 0.5154 0.1994 0.3122 0.6992 0.7500 0.8428 0.7382 0.8291 0.8541 0.7313 0.7752 0.5659 0.5618 0.7846 0.7098 0.8316 0.2713 0.8072 0.2717 0.3051 0.5018 0.4571 0.0408 0.8543 0.3858 0.8191 0.3452 0.2435 0.4013 0.8272 0.8427 0.6114 0.7855 0.5189 0.7552 0.8484 0.8571 0.8376 0.8523 0.8028 0.7630 0.8378 0.8113 0.8339 0.8297 0.7655 0.8540 0.7996 0.8489 0.7350 0.8566 0.8354 0.8043 0.8256 0.8561 0.8427 0.8323 0.8491 0.8325 0.8521 0.8444 0.6452 0.8477 0.8079 0.5842 0.8544 0.8529 0.8210 0.8485 0.8169 0.5105 0.2066 0.0687 0.8555 0.4651 0.8022 0.8325 0.2598 0.1279 0.8353 0.8453 0.7003 0.6941 0.2778 0.6802 0.3325 0.4759 0.8230 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 7 6 6 6 7 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 14.00307 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 1.00783 1.00783 1222.43953 1873.99504 2261.70034 0.99994 -0.01089 -0.00015 0.01089 0.99988 0.01090 0.00003 -0.01090 0.99994 1 0.07085 0.04622 0.03830 1.47634 0.96304 0.79796 187.56 261.58 310.37 355.46 396.58 439.92 477.90 511.89 524.88 531.25 593.43 668.49 693.18 804.43 847.95 937.34 1002.38 1093.59 1152.36 1234.55 1255.24 1273.93 1319.97 1369.68 1385.07 1445.15 1468.49 1482.55 1507.78 1519.84 1547.69 1560.35 1582.63 1616.42 1629.82 1649.22 1674.25 1746.90 1803.72 1841.43 1862.43 1896.87 1941.70 1954.47 1965.12 1983.80 2003.56 2038.47 2052.78 2072.85 2100.30 2126.53 2152.28 2162.76 2196.49 2203.12 2233.69 2261.27 2274.04 2342.23 2350.25 2361.81 2371.55 2380.27 2404.14 2648.66 4583.19 4584.28 4600.64 4615.54 4621.63 4646.79 4647.28 4651.04 4664.49 4666.19 4686.67 4691.60 4727.38 4736.75 4820.77 5363.18 5442.21 5493.22 0.294972 0.304767 0.305712 0.260878 -497.714972 -497.705176 -497.704232 -497.749066 1.503740D-04 MUNgauss RevisionA2.1 retrievium 03-Jul-2022 GDB_13 Smiles: CC1(C)CC2NC3CC(N)C1C23 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 30.326535 23.177191 17.856270 23.239393 9 6 7 8 1 |36.858105| |12.436681|36.858105| |7.684499|12.341596|36.858105| |7.368573|12.255504|7.584789|36.858105| |4.990860|7.739997|5.995839|12.364361|36.858105| |4.218404|5.595461|4.281894|7.448408|12.842551|53.358707| |3.997062|5.343226|4.290514|5.737771|8.923202|17.509878|36.858105| |4.102652|4.993184|3.890689|4.770531|5.819647|10.269489|12.522005|36.858105| |5.917542|7.000804|4.782881|5.820678|5.977436|8.938964|7.865907|12.310497|36.858105| |6.173252|6.292024|4.200062|5.965173|5.462151|8.609133|5.959988|7.601051|13.052563|53.358707| |7.282073|12.242633|7.618802|7.794826|7.830633|8.893556|7.712603|7.765528|12.107897|10.081753|36.858105| |4.953496|7.846489|6.386098|7.651748|12.377225|12.268461|12.440430|7.825879|7.650430|7.587201|12.331284|36.858105| |17.509101|8.791763|7.019432|5.407845|4.156770|4.920031|3.624414|3.857505|5.496778|7.214848|6.624853|4.448107|0.500000| |17.672987|8.757378|5.534257|6.694756|4.741759|5.923096|4.022561|4.312811|6.448874|10.862588|6.567836|4.600142|0.301192|0.500000| |17.514299|8.816446|7.098977|6.685231|4.443939|5.045242|3.414254|3.388007|4.481054|6.524959|5.381381|4.162658|0.302237|0.300293|0.500000| |7.093789|8.764485|17.538512|6.816538|5.080241|5.093729|3.583959|3.265908|3.930667|5.021317|5.506695|4.884594|0.175394|0.143509|0.217728|0.500000| |5.517221|8.648977|17.548027|6.988790|6.584071|6.080211|4.572813|3.893175|4.428564|5.176381|6.943293|7.197491|0.141633|0.122422|0.143600|0.302448|0.500000| |6.953414|8.725904|17.533888|5.487491|4.701412|4.982753|3.851949|3.685733|4.548978|5.281216|6.892602|5.433839|0.209768|0.141382|0.173512|0.301685|0.301740|0.500000| |6.254022|8.695137|7.401082|17.533832|8.681714|7.651720|4.504163|3.779199|4.392630|6.139903|5.675490|5.814103|0.132833|0.152306|0.180829|0.215555|0.194888|0.145473|0.500000| |7.080672|8.687526|5.559717|17.604209|8.801024|9.991646|5.273878|4.677095|5.791985|9.493055|6.439493|5.984974|0.141860|0.208046|0.180365|0.146253|0.139980|0.122980|0.303007|0.500000| |4.094841|5.841534|5.306437|8.620623|17.555169|12.036738|6.773118|4.576099|4.489470|5.693165|5.642498|8.516552|0.097504|0.106825|0.106705|0.131895|0.173817|0.116818|0.222034|0.182922|0.500000| |3.510209|4.416957|3.619219|5.834543|9.010804|25.925887|9.019551|5.866963|4.957024|6.738543|4.890440|6.534706|0.084941|0.100542|0.088677|0.090741|0.106478|0.087078|0.135250|0.163712|0.225412|0.500000| |3.279995|4.203048|3.650732|4.517257|6.727358|11.985813|17.551666|8.657527|5.592086|6.143396|5.574104|8.504208|0.084451|0.090956|0.080192|0.086712|0.111086|0.092827|0.105460|0.115955|0.166454|0.224260|0.500000| |3.643819|4.348421|3.637223|3.976788|4.756488|7.545305|8.938252|17.489582|8.722008|7.633092|6.665052|6.724802|0.099278|0.103402|0.084678|0.084546|0.102503|0.099363|0.091242|0.105551|0.110138|0.128993|0.216236|0.500000| |3.592474|4.108296|3.256858|4.108427|4.825950|9.079242|8.667898|17.541481|8.666437|9.866457|5.584924|5.612692|0.093618|0.108449|0.084468|0.078642|0.089873|0.085852|0.092917|0.117836|0.109987|0.156925|0.197877|0.301145|0.500000| |5.501516|5.787554|4.318670|4.582158|4.535721|6.524117|5.714540|8.751896|17.573653|12.688973|8.784239|5.732456|0.156302|0.165849|0.116373|0.100009|0.109297|0.121438|0.102202|0.126604|0.100937|0.107935|0.125654|0.221585|0.195592|0.500000| |4.923074|4.780538|3.480412|4.553504|4.324370|6.971719|5.019197|6.792626|9.425614|25.871503|5.585711|4.480959|0.124768|0.173694|0.111280|0.086593|0.088721|0.091896|0.101723|0.145334|0.096936|0.118840|0.112038|0.147163|0.204211|0.237010|0.500000| |5.384121|5.893892|4.022504|6.565013|6.290858|11.177568|6.582560|7.355596|9.396983|25.901181|6.569304|5.742344|0.124632|0.182955|0.123601|0.099808|0.104318|0.099917|0.135592|0.230735|0.131601|0.174562|0.136753|0.145529|0.205034|0.184258|0.328221|0.500000| |6.348692|8.760712|7.363353|5.640935|5.668329|6.652282|6.015794|6.459737|8.857845|7.728116|17.540153|8.733269|0.184821|0.153586|0.134631|0.145788|0.186646|0.219328|0.127254|0.133260|0.126540|0.109086|0.133950|0.178348|0.133488|0.235215|0.130618|0.137189|0.500000| |4.246017|6.305265|6.268621|5.889211|8.380343|8.576621|8.410905|5.976177|5.661068|5.841116|8.535759|17.624653|0.110693|0.106714|0.102761|0.132832|0.220851|0.154619|0.139386|0.129403|0.206722|0.144589|0.206515|0.161974|0.126168|0.131514|0.100817|0.120401|0.218690|0.500000| 497.722121 -2776.475848 1045.326691 -71.796537 -1305.223573 807.213630 -498.009944 2.000578 405C000000000005 4183C14A7FFFFFFC 411B7C3B21642C80 40F4270000000001 4028000000000000 4160569900000000