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13.5985 18.5009 0.7374 2.1609 0.0728 2.9398 2.5980 1.7030 1.7751 1.2136 0.3113 5.6944 0.5687 1.9817 0.3614 0.2119 0.8907 1.9194 1.4335 1.9460 1.3279 0.9027 1.6560 10.7053 2.5000 1.5382 3.6133 9.1243 2.9778 3.7650 1.7703 0.7649 5.2400 8.0994 2.4681 6.7739 2.5415 2.7449 4.0272 3.9430 6.1290 8.7872 2.3329 2.6786 14.1553 4.5630 4.1566 4.1829 1.2837 10.7477 1.8342 3.7635 6.1944 1.9290 15.2687 17.1290 4.5142 2.2143 5.8089 8.3686 2.5864 6.2761 32.1073 16.6103 5.6532 14.8012 16.2122 8.0160 4.7609 8.0060 14.5483 89.5305 92.2533 52.7712 62.9346 75.3392 111.6553 125.3857 65.7440 54.8249 50.2227 61.5425 32.8715 110.9133 92.8945 67.0456 123.6191 110.0228 79.5968 76.5727 0.6808 0.7219 0.7426 0.7491 0.5485 0.6770 0.7493 0.7129 0.6595 0.2605 0.6375 0.7452 0.5466 0.4937 0.5035 0.2735 0.5022 0.0702 0.4446 0.6720 0.6981 0.0059 0.7194 0.4776 0.5333 0.5816 0.5202 0.6912 0.4813 0.2053 0.5754 0.6863 0.7373 0.6903 0.7450 0.6978 0.3913 0.7209 0.2003 0.7303 0.7500 0.7244 0.2751 0.7036 0.5195 0.7493 0.5353 0.7391 0.7178 0.6744 0.3083 0.7129 0.5093 0.6319 0.7499 0.6106 0.3929 0.7032 0.6928 0.7500 0.7408 0.5657 0.7431 0.7060 0.5737 0.2172 0.4084 0.3109 0.6530 0.1339 0.0303 0.0154 0.7422 0.6440 0.6816 0.7486 0.6327 0.3331 0.1246 0.7066 0.1315 0.1192 0.7431 0.7487 0.8101 0.8385 0.8523 0.8566 0.7084 0.8074 0.8567 0.8324 0.7949 0.4133 0.7786 0.8540 0.7068 0.6610 0.6697 0.4295 0.6686 0.1313 0.6156 0.8038 0.8222 0.0117 0.8368 0.6464 0.6956 0.7354 0.6844 0.8174 0.6498 0.3406 0.7305 0.8140 0.8488 0.8168 0.8539 0.8220 0.5625 0.8378 0.3337 0.8442 0.8571 0.8402 0.4316 0.8260 0.6838 0.8567 0.6973 0.8500 0.8357 0.8055 0.4713 0.8324 0.6749 0.7744 0.8570 0.7582 0.5642 0.8257 0.8185 0.8571 0.8511 0.7226 0.8526 0.8277 0.7291 0.3570 0.5800 0.4743 0.7901 0.2362 0.0588 0.0304 0.8520 0.7835 0.8107 0.8562 0.7751 0.4997 0.2216 0.8281 0.2325 0.2129 0.8526 0.8563 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 7 6 7 6 6 6 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 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 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 1544.59325 2151.70086 3012.43962 0.99999 0.00461 -0.00249 -0.00460 0.99998 0.00535 0.00252 -0.00534 0.99998 1 0.05608 0.04025 0.02875 1.16842 0.83875 0.59910 120.75 136.57 203.64 287.46 310.68 335.64 402.92 409.46 425.57 449.92 461.16 510.58 535.39 536.39 588.07 676.25 705.30 757.70 907.14 940.37 1043.73 1105.87 1136.93 1166.03 1267.15 1314.60 1373.09 1408.18 1458.68 1461.08 1495.13 1521.46 1548.29 1600.28 1644.46 1648.58 1690.96 1700.48 1724.22 1749.29 1775.74 1808.50 1893.16 1949.47 1973.04 2004.34 2075.37 2142.36 2156.09 2174.88 2201.72 2219.52 2245.35 2254.47 2274.51 2290.63 2295.51 2340.52 2348.16 2356.02 2367.70 2382.60 2613.16 2642.83 2659.64 2740.34 4458.17 4513.99 4562.35 4576.08 4604.58 4613.76 4679.43 4695.88 4714.16 4716.61 4727.28 4780.59 4814.64 4921.91 5358.19 5374.42 5476.20 5504.77 0.291407 0.303380 0.304324 0.254611 -497.711859 -497.699886 -497.698942 -497.748655 1.667382D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CC(N)C(N)C=C(C)C1=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 33.301317 27.902410 16.538843 24.862001 7 6 7 |36.858105| |12.432987|36.858105| |7.605640|12.365186|36.858105| |4.878583|7.294165|12.455207|36.858105| |3.890923|4.953032|7.862183|13.013301|53.358707| |4.067795|5.880770|7.376066|12.389126|10.725595|36.858105| |3.877395|5.148077|6.470368|7.786397|8.978165|13.082623|53.358707| |4.109056|6.065376|5.911074|7.446275|6.841935|12.563797|10.581089|36.858105| |4.892215|7.420984|5.856484|5.969569|5.663390|7.474127|8.247330|14.385544|36.858105| |3.973625|5.152985|4.084246|4.129526|4.307003|4.857143|5.733887|7.721433|12.597042|36.858105| |7.453785|12.499571|7.472682|5.948186|5.723762|6.193710|7.831337|7.652396|12.694463|7.464452|36.858105| |6.546788|7.585131|5.438672|4.383508|4.674876|4.655906|6.612809|5.416428|7.783212|6.212966|14.408154|36.858105| |17.549436|8.824453|6.935021|4.646998|5.276144|3.691527|4.698756|3.616652|4.072697|3.401570|5.472180|4.783734|0.500000| |17.566242|8.748644|5.497997|4.007938|4.419599|3.545706|4.596626|3.778405|4.678075|4.100425|6.872294|6.622675|0.301526|0.500000| |17.552179|8.735296|6.947982|4.487181|5.131001|3.860987|5.351397|3.767951|4.372623|3.563587|6.568617|6.577238|0.302431|0.301119|0.500000| |8.964593|17.487206|8.901371|6.888562|6.358249|5.476177|6.035724|6.004282|7.176763|5.361976|9.030432|5.873871|0.218954|0.211305|0.173807|0.500000| |7.369956|8.929443|17.489818|8.978723|10.074285|5.468668|6.659305|4.542007|4.506803|3.423327|5.508496|4.372984|0.222484|0.146320|0.185363|0.211951|0.500000| |6.776068|8.828399|17.595671|8.887942|9.741662|6.789333|9.998417|5.291287|5.264384|3.757868|6.890841|5.638824|0.164926|0.139713|0.202160|0.174372|0.302892|0.500000| |4.635064|6.812165|8.900737|17.445778|12.213263|8.940462|7.705638|7.092900|5.788919|4.221298|5.431865|3.983706|0.126888|0.109312|0.112842|0.211131|0.214059|0.174482|0.500000| |3.306132|4.130981|5.767324|9.320847|25.861922|7.122452|7.778647|4.745076|3.811025|2.997790|3.658744|3.028710|0.091912|0.079109|0.088213|0.112978|0.153374|0.146095|0.224105|0.500000| |3.959991|4.756983|7.466455|9.299196|25.880625|5.754872|6.903383|4.164467|3.654265|2.867595|3.836663|3.192840|0.114577|0.090786|0.106491|0.126080|0.233926|0.185203|0.213041|0.328881|0.500000| |3.352094|4.511657|5.491998|9.037193|10.234274|17.411582|12.259445|9.085243|5.674613|4.188576|4.635677|3.703969|0.087215|0.082942|0.088562|0.123033|0.125477|0.141522|0.217587|0.224343|0.151590|0.500000| |3.352749|4.277354|4.900918|5.719642|6.881344|9.349164|25.901032|7.236320|5.675709|4.207145|5.050442|4.515865|0.083021|0.083889|0.094522|0.105523|0.108617|0.150051|0.127897|0.130416|0.112949|0.218201|0.500000| |3.558396|4.479625|5.992802|7.272174|10.322500|9.415442|25.883529|5.742353|4.665856|3.466402|4.618697|4.035213|0.090759|0.085399|0.101861|0.108685|0.134274|0.195750|0.145963|0.180152|0.157966|0.222022|0.325731|0.500000| |3.381074|4.605956|4.509337|5.698493|5.843916|8.656194|8.187301|17.665800|9.256263|7.277641|5.522978|4.325449|0.084893|0.088667|0.086627|0.132266|0.102971|0.114080|0.161607|0.119223|0.100421|0.232592|0.170744|0.133229|0.500000| |3.315890|4.207438|3.586376|3.838134|4.113806|4.644444|5.369647|7.361632|8.826380|17.575844|5.470835|4.669942|0.081614|0.093589|0.083653|0.123991|0.085178|0.091862|0.111107|0.081728|0.075591|0.118036|0.112516|0.091505|0.232901|0.500000| |3.715581|4.515177|3.638410|3.564276|3.862445|4.184829|5.344834|5.986989|8.833774|17.549979|6.690966|6.635590|0.087462|0.108549|0.095829|0.123620|0.085604|0.096947|0.098005|0.074373|0.071942|0.100949|0.111933|0.090473|0.157012|0.301279|0.500000| |4.172071|5.204492|3.925473|3.842490|4.042449|4.170256|4.896554|5.974544|8.852754|17.531397|6.802430|5.704824|0.100151|0.124748|0.100419|0.160403|0.094319|0.098050|0.112817|0.078066|0.076568|0.101439|0.097286|0.084942|0.156167|0.300486|0.303458|0.500000| |4.790547|5.448433|4.324227|3.778878|4.158672|4.250889|6.182837|5.116532|7.149276|6.526819|9.092057|17.714147|0.104778|0.137627|0.134764|0.128172|0.099219|0.125439|0.096477|0.076643|0.078215|0.096985|0.124876|0.104469|0.119146|0.137490|0.223101|0.156595|0.500000| |7.357912|6.872630|5.110677|3.926391|4.372287|3.941431|5.713787|4.267015|5.523688|4.675002|9.047490|17.745715|0.144666|0.211914|0.231658|0.146090|0.120198|0.152587|0.099039|0.078147|0.085194|0.089409|0.107350|0.101729|0.097843|0.103443|0.137580|0.126015|0.290678|0.500000| 497.617081 -2671.750355 992.764069 -71.705411 -1253.074616 755.071349 -498.003267 2.000776 4010000000000001 4185F2101FFFFFFB 411E886F7A6F4DE3 40ABA7FFFFFFFFFE BCD0000000000000 410BE43FFFFFFFFF