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0.5703 0.2839 0.8546 0.8531 0.4583 0.8273 0.8402 0.3018 0.4154 0.5096 0.8310 0.4924 0.6961 0.2715 0.7866 0.0765 0.7356 0.4109 0.5031 0.8473 0.6192 0.8489 0.6880 0.7849 0.6821 0.8316 0.5960 0.8513 0.8542 0.8544 0.7575 0.8418 0.8388 0.4163 0.8220 0.8339 0.7402 0.8567 0.7779 0.7882 0.8231 0.8522 0.8410 0.7753 0.8569 0.4355 0.8571 0.8489 0.8541 0.8515 0.7307 0.8571 0.8011 0.5443 0.4236 0.4263 0.5824 0.3162 0.1932 0.1886 0.5256 0.8373 0.8559 0.7879 0.4067 0.8321 0.3817 0.2925 0.5676 0.4117 0.4566 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 6 7 7 6 6 6 7 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 12.00000 14.00307 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 1061.92302 2515.35180 3072.00824 0.99975 0.02076 0.00842 -0.02072 0.99978 -0.00413 -0.00850 0.00396 0.99996 1 0.08156 0.03443 0.02819 1.69950 0.71749 0.58748 82.62 100.30 200.72 267.83 271.96 318.04 340.00 371.05 434.91 448.49 572.90 595.06 657.07 738.48 802.42 861.30 895.37 1002.51 1158.94 1192.59 1217.54 1232.76 1273.16 1361.35 1401.23 1444.55 1494.00 1516.73 1540.01 1576.68 1619.76 1636.38 1658.20 1698.55 1787.37 1798.06 1803.49 1848.30 1866.55 1897.14 1916.03 1960.49 2054.29 2066.36 2122.93 2181.02 2187.92 2224.10 2240.59 2250.26 2260.22 2262.26 2305.99 2330.62 2348.42 2354.51 2367.31 2368.00 2379.92 2395.21 2434.08 2783.77 4523.11 4603.12 4618.83 4624.66 4639.52 4678.27 4687.00 4699.34 4714.57 4734.50 4749.89 4769.33 4780.77 4800.75 4854.67 5479.15 0.267178 0.278286 0.279230 0.230266 -529.635373 -529.624265 -529.623320 -529.672284 1.642261D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1C(C)N1N1CCCNN=C1 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 23.214757 14.716981 36.812604 23.255543 10 6 7 6 4 |36.858105| |12.587481|36.858105| |7.274340|12.924181|36.858105| |6.149889|7.276723|12.589224|36.858105| |7.249615|13.010560|13.062176|7.247118|53.358707| |6.524718|7.783609|7.754565|6.458391|18.071067|53.358707| |5.625220|6.023086|5.191157|4.386749|10.985697|17.800456|36.858105| |4.202012|4.827259|4.338736|3.570251|8.828784|10.238404|12.495263|36.858105| |3.348535|3.833132|3.803411|3.298849|7.054807|8.323238|7.515264|12.537672|36.858105| |3.340871|4.004284|4.351516|3.782048|7.838265|8.781373|6.181779|7.672637|13.092302|53.358707| |3.593141|4.226381|4.908441|4.593291|8.372689|10.593430|6.207437|6.045741|7.852240|18.813213|53.358707| |4.540668|5.302987|6.274138|6.035692|11.047504|18.129472|7.788454|6.128596|6.423568|11.217814|20.714681|36.858105| |17.538163|8.911164|6.298594|5.807831|7.506811|6.670776|4.264060|3.403994|2.828767|3.897109|4.192111|3.768242|0.500000| |17.554433|8.864068|5.447965|4.597015|8.223769|7.728564|5.682819|4.338128|3.328152|4.325399|4.484553|4.009783|0.302471|0.500000| |17.645550|8.774449|6.674161|6.572263|9.232018|10.035727|6.069577|4.219947|3.449780|4.690089|5.258166|5.105147|0.301030|0.301908|0.500000| |8.761328|17.671256|8.720060|5.433060|12.316011|7.875431|5.080858|4.517621|3.570908|4.994496|5.001606|4.301712|0.204995|0.216139|0.172286|0.500000| |5.425739|8.713682|17.677479|8.784278|12.356432|7.850876|4.280153|3.893861|3.531920|5.635073|6.090593|5.190473|0.140019|0.122529|0.135986|0.215803|0.500000| |6.734921|6.738519|8.756996|17.635556|9.102344|9.680489|4.786695|3.665590|3.353344|5.059811|6.275816|6.408981|0.170218|0.138139|0.232706|0.137130|0.171997|0.500000| |4.623443|5.467298|8.865229|17.565127|8.337668|7.828801|3.995326|3.388609|3.296721|5.378116|6.807543|6.285644|0.121279|0.103079|0.137683|0.122538|0.213679|0.301398|0.500000| |5.656344|6.226897|8.937257|17.537727|7.480742|6.573375|3.611488|3.029803|2.795752|4.265666|4.968419|4.490628|0.166005|0.118955|0.159729|0.139493|0.209442|0.301604|0.302205|0.500000| |4.748249|4.700374|4.272014|3.929120|7.901947|12.639129|17.542236|8.841953|6.902004|7.551958|8.004196|7.187805|0.104515|0.133487|0.150877|0.111612|0.099615|0.123358|0.101788|0.091192|0.500000| |6.853347|6.636345|5.038700|4.203481|10.012399|12.626346|17.594464|8.886409|5.507129|6.365336|6.341891|5.715061|0.137367|0.214446|0.196047|0.158331|0.114837|0.127952|0.102418|0.099498|0.303795|0.500000| |3.764298|4.072627|3.576006|3.034143|6.691632|7.561241|8.939977|17.505490|8.937970|7.634492|6.284030|4.661140|0.086400|0.112667|0.104553|0.109115|0.090328|0.087369|0.079746|0.073527|0.213240|0.219427|0.500000| |4.323099|5.360421|4.718862|3.650785|9.881161|9.299055|8.858505|17.597085|8.907970|9.599489|7.407622|5.492098|0.098033|0.123607|0.114381|0.147561|0.121539|0.100259|0.095519|0.086889|0.173585|0.211866|0.301447|0.500000| |3.128964|3.410064|3.387625|3.084775|5.982943|7.532659|6.901207|8.859546|17.439488|12.291395|9.782233|6.052234|0.074009|0.086659|0.092095|0.087037|0.086256|0.089500|0.086027|0.073073|0.208521|0.142259|0.213790|0.173959|0.500000| |2.911704|3.323103|3.280692|2.846586|5.800877|6.300433|5.502296|8.901346|17.568459|12.717605|7.911161|4.791881|0.069812|0.081411|0.081693|0.089085|0.087357|0.079188|0.079337|0.068644|0.141922|0.124173|0.218575|0.213703|0.301684|0.500000| |2.850704|3.340661|3.655312|3.288149|6.108673|6.636960|4.727090|5.737712|9.453541|25.995486|13.646345|6.203525|0.069473|0.075684|0.081562|0.086631|0.099319|0.089360|0.097364|0.077523|0.123998|0.105038|0.128813|0.149919|0.214731|0.239746|0.500000| |4.316713|4.760984|5.870251|6.710116|8.656448|12.306978|5.844160|4.610831|4.799880|7.983141|13.225621|17.720299|0.103097|0.103481|0.140004|0.106823|0.134783|0.210756|0.207479|0.136516|0.161561|0.131301|0.104496|0.117285|0.132522|0.106216|0.137127|0.500000| 529.381015 -2788.872117 1027.671812 -73.810665 -1305.629955 775.727406 -529.902549 2.000985 404BFFFFFFFFFFFD 419417C6E7FFFFFF 412BF48F2C8590B1 40E5F6C000000001 C013FFFFFFFFFFFD 4194619400000000