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27.3999 17.3083 42.0149 0.1288 0.7323 0.1978 0.0457 0.0616 0.1169 0.4092 0.5937 1.1961 1.8276 0.2938 1.5716 1.5076 0.6511 1.8374 1.1871 6.6775 1.7292 1.3391 5.8208 8.0592 1.8691 8.1398 6.7545 5.2495 1.6320 3.8337 7.0102 2.9117 5.4636 5.2254 3.3825 16.0981 6.1765 7.0126 3.8911 6.4059 0.4651 2.0094 1.0182 1.1504 4.0889 3.4841 4.6979 10.6393 6.1418 2.4841 1.4678 5.9817 4.0269 5.4302 4.8355 4.9985 0.8824 12.9883 5.7213 1.3290 1.4832 1.0285 0.5326 6.3261 8.8352 9.3520 20.5192 14.3949 8.8268 0.9716 4.0747 67.0691 19.8733 21.3152 20.9786 24.8706 281.8935 32.3019 59.4569 34.4135 117.0130 76.4760 58.4813 92.2886 80.5199 110.3053 105.7028 50.3853 63.9384 0.7445 0.4570 0.5189 0.6411 0.3967 0.6276 0.1468 0.2432 0.7379 0.7493 0.1634 0.3454 0.3165 0.1549 0.1529 0.7479 0.2812 0.1187 0.3520 0.4895 0.6225 0.7066 0.2991 0.7500 0.7490 0.2730 0.4260 0.7455 0.2881 0.3874 0.4655 0.7415 0.7235 0.7292 0.2770 0.6208 0.7213 0.7169 0.7387 0.7302 0.4864 0.5865 0.6534 0.1610 0.7290 0.7480 0.7474 0.7440 0.7378 0.7485 0.7494 0.7256 0.7279 0.1292 0.7484 0.4435 0.7463 0.1903 0.7067 0.7500 0.7359 0.7400 0.7489 0.7244 0.7436 0.7311 0.5498 0.1628 0.2102 0.3225 0.5192 0.0109 0.4755 0.7065 0.3945 0.6861 0.7364 0.4389 0.1419 0.5891 0.2077 0.3675 0.2671 0.2558 0.8535 0.6274 0.6833 0.7813 0.5681 0.7712 0.2560 0.3913 0.8492 0.8567 0.2809 0.5134 0.4808 0.2682 0.2652 0.8558 0.4390 0.2122 0.5207 0.6573 0.7673 0.8281 0.4605 0.8571 0.8565 0.4288 0.5975 0.8542 0.4474 0.5585 0.6353 0.8515 0.8395 0.8434 0.4339 0.7660 0.8381 0.8351 0.8497 0.8441 0.6545 0.7394 0.7904 0.2774 0.8433 0.8559 0.8555 0.8532 0.8491 0.8562 0.8567 0.8410 0.8425 0.2289 0.8561 0.6145 0.8547 0.3197 0.8281 0.8571 0.8479 0.8506 0.8564 0.8402 0.8530 0.8447 0.7095 0.2800 0.3474 0.4877 0.6835 0.0216 0.6445 0.8280 0.5658 0.8138 0.8482 0.6100 0.2485 0.7414 0.3439 0.5374 0.4216 0.4074 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 7 6 6 6 6 6 6 7 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 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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 1.00783 1.00783 958.55019 2838.54165 3200.54873 0.99982 0.01835 -0.00385 -0.01833 0.99982 0.00400 0.00392 -0.00393 0.99998 1 0.09036 0.03051 0.02706 1.88278 0.63580 0.56388 84.85 191.90 200.63 352.59 356.92 399.98 424.60 477.89 533.92 637.06 656.39 682.42 708.55 751.60 845.04 1016.83 1041.65 1180.44 1215.05 1240.91 1264.18 1304.76 1361.02 1383.94 1417.34 1421.81 1438.71 1476.58 1503.06 1551.43 1567.17 1602.77 1625.94 1670.42 1691.19 1715.96 1769.19 1788.32 1795.13 1820.26 1838.75 1852.92 1890.75 1904.21 1919.18 2014.69 2043.62 2076.11 2090.90 2110.59 2123.86 2137.76 2181.73 2189.51 2217.81 2232.95 2249.67 2303.90 2349.12 2354.08 2356.29 2363.80 2366.15 2371.64 2374.37 2384.88 4559.84 4591.38 4595.46 4597.86 4603.85 4612.65 4651.00 4659.20 4666.95 4684.14 4689.07 4700.49 4736.94 4806.02 4822.29 4857.38 5390.85 5401.71 0.294663 0.304747 0.305691 0.259218 -497.714706 -497.704623 -497.703679 -497.750152 1.558712D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1CNCC2(CC3CC3N2)C1 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 21.411427 15.716629 38.999628 23.587857 11 6 7 9 2 |36.858105| |12.458203|36.858105| |7.523556|12.422354|36.858105| |4.958426|7.607825|13.105708|53.358707| |4.420456|6.527600|7.883988|17.882230|36.858105| |4.858197|7.399361|6.484888|10.331795|12.418405|36.858105| |4.135056|5.915530|5.064385|8.140524|7.375778|12.239876|36.858105| |3.458331|4.405169|3.739750|5.629542|5.106458|7.835442|12.496555|36.858105| |2.824971|3.463883|3.160033|4.897402|4.579945|6.026402|7.367658|12.696772|36.858105| |3.359623|4.146811|3.610326|5.366076|5.231865|8.026746|7.843426|12.737775|12.715817|36.858105| |3.837415|4.970580|4.504517|6.875709|7.738852|12.929539|7.909489|7.981933|7.554735|13.232209|53.358707| |7.521427|12.409060|7.599995|8.931953|7.636548|12.373907|7.457295|5.798721|4.407243|5.935613|10.603454|36.858105| |17.532793|8.763084|6.851705|6.228584|3.865124|4.021487|3.604433|3.015902|2.509430|2.878343|4.391142|5.467937|0.500000| |17.543363|8.772026|5.472277|5.561980|3.844877|4.484941|4.010650|3.522144|2.832471|3.393978|5.034586|6.851327|0.301617|0.500000| |17.529432|8.774354|6.798006|6.270808|4.265137|4.526532|3.674926|3.167493|2.677856|3.221185|5.132194|6.807296|0.301428|0.301707|0.500000| |8.941706|17.482966|8.937739|9.318282|5.725826|6.664100|6.486623|4.642124|3.521286|4.033774|6.145743|8.852065|0.213989|0.213370|0.173722|0.500000| |6.808940|8.787422|17.549438|12.522303|5.704753|4.859565|4.224613|3.220857|2.754547|3.046240|4.917643|5.511243|0.202970|0.139828|0.166327|0.216828|0.500000| |6.984723|8.844576|17.507292|12.569149|7.073597|5.694664|4.252338|3.351482|2.934003|3.405265|5.915553|6.796200|0.173471|0.141527|0.207197|0.174603|0.303352|0.500000| |4.550253|6.839844|9.385751|25.877874|9.392714|6.837467|6.492700|4.285203|3.657435|3.833425|6.263028|5.762945|0.120314|0.107836|0.112747|0.199005|0.227552|0.182477|0.500000| |3.558364|4.871748|5.697655|12.516171|17.530551|8.805888|6.890195|4.998677|4.859377|5.048409|9.400524|5.525685|0.089238|0.088641|0.095337|0.127588|0.128048|0.144558|0.226629|0.500000| |4.272419|5.766282|7.103279|12.581047|17.521438|8.885968|5.448460|4.292391|4.033634|4.758179|9.910749|6.884411|0.103135|0.102502|0.121729|0.132983|0.144799|0.211697|0.182442|0.302812|0.500000| |4.608706|6.679393|5.273931|7.804425|6.027103|8.619921|17.584675|8.806120|5.473235|5.839012|7.872822|7.277622|0.112927|0.126205|0.108120|0.235532|0.126689|0.118039|0.182088|0.150640|0.129033|0.500000| |3.548244|4.897618|4.677172|8.237895|7.240699|8.668380|17.515720|8.783084|6.915875|6.204839|8.697645|5.554447|0.089197|0.093875|0.088954|0.149307|0.112198|0.109461|0.195604|0.219422|0.145068|0.303405|0.500000| |3.322097|4.036640|3.341027|4.818581|4.087216|5.797547|8.463009|17.713298|8.576315|8.477278|7.829294|5.018364|0.081301|0.097180|0.083527|0.121656|0.082142|0.083292|0.103009|0.109861|0.098266|0.217213|0.180680|0.500000| |2.501729|2.957283|2.696945|4.076213|3.639126|4.545703|5.403162|8.599010|17.694158|8.601809|7.513306|3.637005|0.062416|0.070640|0.066159|0.083965|0.066637|0.070252|0.084824|0.106431|0.091724|0.123140|0.143562|0.210923|0.500000| |2.689829|3.331506|3.187796|5.165559|4.926686|5.850092|6.899417|8.556064|17.672383|8.565777|9.527300|4.095611|0.067215|0.073318|0.071243|0.093652|0.077408|0.082316|0.107643|0.157293|0.119090|0.140762|0.208611|0.171260|0.292506|0.500000| |3.178828|3.709987|3.188409|4.542142|4.206817|5.945439|5.669313|8.454083|8.550750|17.708236|12.062274|5.188556|0.075570|0.091472|0.085948|0.099351|0.075934|0.085327|0.089550|0.111178|0.111521|0.130991|0.129066|0.202568|0.209868|0.171094|0.500000| |3.339767|4.229899|4.141060|6.655799|7.754089|9.241192|6.474726|6.376808|7.143343|9.387377|25.901698|5.870045|0.080214|0.088107|0.092444|0.107664|0.093937|0.113226|0.122953|0.218291|0.214395|0.134327|0.165895|0.132199|0.147562|0.211169|0.191769|0.500000| |6.991831|8.851746|6.802179|7.834189|6.881486|8.933840|5.504858|4.729638|3.936161|5.349087|10.106603|17.525016|0.141627|0.173505|0.207827|0.173862|0.139158|0.198941|0.133849|0.140640|0.203734|0.143949|0.123875|0.115071|0.092242|0.102996|0.137163|0.162764|0.500000| |6.823045|8.783359|5.509898|6.661928|5.532519|8.808783|7.038219|6.325627|4.534613|6.316754|9.507548|17.512346|0.139899|0.203590|0.167057|0.213990|0.123157|0.139093|0.127863|0.123499|0.140499|0.201792|0.141160|0.163036|0.106559|0.111050|0.163121|0.143654|0.303854|0.500000| 497.690955 -2706.727445 1009.948733 -71.801764 -1270.889521 772.880149 -498.009372 2.000640 4062000000000002 41844D99BFFFFFFC 411C3F71BD37A6EF 412A3F7000000000 C018000000000000 41B4A312FE000002