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25.8755 36.0224 14.6327 31.8010 11.3286 0.3524 0.9826 0.2196 0.8340 0.4400 0.6726 1.7155 0.0686 0.2361 0.2075 1.3049 0.1429 2.7861 0.7712 4.1514 1.8225 2.8824 5.7021 1.7630 6.5627 0.5963 7.9628 10.5452 10.7377 4.2483 13.9829 3.0488 4.2047 0.9792 8.9770 8.0369 2.8213 10.9220 4.8281 4.7256 1.5910 2.2288 1.2531 2.8904 5.6569 1.4629 2.0816 10.4126 10.5518 4.4915 10.0454 17.0158 7.6530 4.7847 32.8383 2.9742 4.0387 3.0986 7.3415 5.5097 11.8080 20.9953 21.9975 18.7681 42.3086 17.4369 2.9565 18.0323 5.1288 27.1314 205.3699 71.0654 35.0528 67.5425 44.2854 226.0950 147.4683 168.9178 62.4176 138.1252 74.0261 20.4274 93.2719 74.7496 35.7104 34.2561 88.5702 24.9890 136.0849 0.7494 0.7499 0.7154 0.6400 0.6529 0.7138 0.7381 0.3553 0.7164 0.3995 0.4467 0.6198 0.2161 0.6249 0.6915 0.4508 0.0827 0.6731 0.4594 0.4809 0.6524 0.1689 0.2448 0.6175 0.2713 0.5668 0.7413 0.6081 0.7083 0.6740 0.5335 0.4554 0.4548 0.2507 0.2143 0.7171 0.7228 0.7320 0.7498 0.4772 0.4441 0.6565 0.2213 0.7467 0.7478 0.3476 0.2786 0.5363 0.5267 0.4051 0.5113 0.6858 0.7218 0.7497 0.7066 0.5232 0.6674 0.7236 0.7491 0.7019 0.7100 0.3241 0.7500 0.7126 0.2619 0.2875 0.3731 0.7492 0.0412 0.1722 0.1311 0.0295 0.0364 0.6803 0.7472 0.6971 0.5011 0.7326 0.7497 0.7482 0.7480 0.2839 0.6998 0.2989 0.8568 0.8571 0.8341 0.7805 0.7900 0.8330 0.8493 0.5243 0.8348 0.5709 0.6176 0.7653 0.3553 0.7692 0.8176 0.6214 0.1528 0.8046 0.6296 0.6494 0.7896 0.2890 0.3933 0.7636 0.4268 0.7235 0.8514 0.7563 0.8293 0.8053 0.6958 0.6258 0.6252 0.4008 0.3530 0.8353 0.8391 0.8453 0.8570 0.6461 0.6151 0.7927 0.3625 0.8550 0.8557 0.5159 0.4358 0.6982 0.6900 0.5767 0.6767 0.8136 0.8384 0.8569 0.8281 0.6870 0.8006 0.8396 0.8566 0.8249 0.8304 0.4895 0.8571 0.8322 0.4151 0.4465 0.5434 0.8567 0.0792 0.2938 0.2318 0.0574 0.0702 0.8098 0.8553 0.8215 0.6676 0.8456 0.8570 0.8560 0.8558 0.4422 0.8234 0.4602 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 7 6 6 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 14.00307 14.00307 12.00000 12.00000 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 1343.46040 2816.89867 3708.92591 0.99997 0.00736 0.00151 -0.00736 0.99996 0.00562 -0.00147 -0.00563 0.99998 1 0.06447 0.03075 0.02335 1.34335 0.64068 0.48659 52.20 117.80 126.35 192.20 225.04 263.91 299.36 333.50 358.62 388.36 401.55 420.77 480.64 495.14 559.60 589.10 652.66 819.93 906.09 974.89 1065.76 1097.25 1178.80 1252.78 1289.40 1332.35 1390.84 1442.00 1463.65 1504.69 1511.99 1542.07 1596.32 1661.76 1685.99 1695.92 1740.11 1753.39 1774.22 1789.02 1820.78 1897.69 1971.43 2035.88 2076.97 2112.33 2162.53 2173.79 2185.42 2233.08 2239.92 2253.80 2263.03 2270.43 2309.40 2345.57 2349.82 2353.48 2358.12 2362.57 2363.48 2373.13 2378.24 2392.30 2710.09 2752.21 4523.02 4587.09 4599.48 4600.86 4602.89 4620.38 4627.88 4645.61 4658.27 4683.19 4698.61 4706.97 4717.09 4739.42 4749.59 4777.01 4818.01 5491.20 0.288208 0.301161 0.302105 0.248923 -497.718846 -497.705894 -497.704949 -497.758132 1.783767D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NNC(C(C)C)C1=CC RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 26.837460 39.978097 14.461631 24.941751 5 6 7 3 2 |36.858105| |12.475393|36.858105| |7.494468|12.652449|36.858105| |6.823098|7.903582|15.102787|53.358707| |4.565021|5.268640|8.732191|18.750389|53.358707| |3.949136|4.964229|8.066869|11.132421|17.705721|36.858105| |3.105856|3.740753|5.206605|7.201283|10.411047|12.384511|36.858105| |2.676328|3.037513|3.990525|5.923945|8.563738|7.560062|12.428153|36.858105| |3.072076|3.658852|4.842047|6.651462|8.614360|7.445433|12.449740|7.557923|36.858105| |4.792447|7.098476|12.795191|11.371392|11.198694|12.494791|7.288651|4.846345|6.080550|36.858105| |3.988759|5.776844|7.407101|7.268596|7.213051|7.542060|6.057981|4.159111|5.314259|14.380485|36.858105| |3.917498|5.688884|5.779820|5.759783|5.335190|4.794947|4.144108|3.140513|3.970753|7.417901|12.666487|36.858105| |17.595957|8.786717|6.768510|9.475495|6.394543|3.858340|3.119735|2.715487|3.188606|4.458430|3.668505|3.520615|0.500000| |17.583299|8.785339|6.771544|9.282200|6.292346|3.927086|3.036295|2.685804|2.904540|4.513499|3.711488|3.538897|0.302624|0.500000| |17.548316|8.848529|5.493519|6.710770|4.948364|3.281658|2.683318|2.337315|2.678568|3.960337|3.511882|3.643670|0.300765|0.300879|0.500000| |8.867481|17.524071|8.979536|8.405007|6.224638|4.444704|3.586000|2.877890|3.696599|6.353922|5.704026|6.147382|0.211005|0.173161|0.214561|0.500000| |8.851953|17.531279|8.984237|8.262070|6.127400|4.549749|3.461778|2.842490|3.275226|6.519480|5.876806|6.260309|0.173050|0.210433|0.214426|0.304545|0.500000| |4.117579|4.439505|6.472596|13.300977|25.988685|9.111311|6.308941|6.172244|5.112225|6.052813|4.319690|3.340241|0.117451|0.121515|0.092702|0.106435|0.109340|0.500000| |3.615868|4.399302|6.463652|8.944330|12.333364|17.456737|8.894845|7.087792|5.477969|8.927934|6.509309|4.382175|0.095741|0.103704|0.084917|0.107133|0.118571|0.230296|0.500000| |2.843332|3.466866|4.577547|5.942626|7.636459|8.960313|17.504929|8.951819|8.905490|6.710023|6.551189|4.430339|0.077823|0.077075|0.069636|0.093527|0.092268|0.134803|0.217748|0.500000| |2.359143|2.654597|3.341847|4.834964|6.433574|5.491068|8.780622|17.550167|6.896158|4.001768|3.641563|2.856533|0.066723|0.065228|0.058201|0.071283|0.069476|0.128121|0.144143|0.215054|0.500000| |2.581464|2.911052|3.768054|5.550772|7.707449|6.945894|8.735773|17.524720|5.479952|4.550855|3.967765|3.024388|0.071536|0.073309|0.062919|0.075349|0.077407|0.164753|0.215511|0.213115|0.301814|0.500000| |2.756299|3.036550|3.979304|6.280511|9.405533|6.769208|8.766012|17.545687|6.857133|4.471008|3.708614|2.884821|0.079247|0.077302|0.066344|0.079448|0.077479|0.201159|0.170908|0.173901|0.302108|0.300717|0.500000| |3.269450|4.045617|5.230181|6.626032|7.699709|6.749392|8.750652|5.483808|17.576156|6.742751|6.295117|4.747786|0.093578|0.083591|0.079743|0.118332|0.099951|0.124604|0.139021|0.212957|0.141168|0.122382|0.139602|0.500000| |2.620051|3.042217|3.800526|5.218619|6.475246|5.450974|8.814362|6.962213|17.537586|4.616662|4.336355|3.433357|0.075454|0.069239|0.064797|0.086104|0.077244|0.114625|0.123435|0.213613|0.209049|0.141514|0.171683|0.301841|0.500000| |3.235073|3.714318|4.909974|7.279453|9.577245|6.746773|8.798280|6.821468|17.579952|5.479622|4.524595|3.536123|0.096287|0.084918|0.077444|0.103532|0.089821|0.157604|0.139247|0.173716|0.168371|0.139513|0.202616|0.301555|0.300958|0.500000| |3.277982|4.372163|5.467181|6.020549|6.458401|7.086422|6.651020|4.506911|5.489070|9.306703|17.659592|8.780345|0.085448|0.086652|0.081510|0.120222|0.123744|0.111347|0.180547|0.232526|0.111921|0.120570|0.106388|0.174039|0.129756|0.122942|0.500000| |4.701063|7.306252|6.340910|6.086383|5.280805|4.413112|3.709113|2.887572|3.653635|6.808771|8.754039|17.666324|0.114043|0.113079|0.123522|0.237914|0.230380|0.091887|0.111050|0.105116|0.072676|0.077007|0.075709|0.120348|0.087316|0.094183|0.171660|0.500000| |3.507211|4.797077|4.767494|4.994305|4.682724|4.188553|3.645676|2.881227|3.376410|5.875535|8.906804|17.519289|0.086444|0.090824|0.092526|0.136447|0.156149|0.084184|0.112968|0.110442|0.073296|0.079127|0.073197|0.107157|0.083257|0.084106|0.209156|0.301938|0.500000| |3.383694|4.602700|4.673957|4.954777|4.723990|4.172188|3.903827|2.981400|3.944035|5.823793|8.927919|17.528210|0.087308|0.084502|0.088944|0.144757|0.133237|0.082787|0.104693|0.117818|0.077299|0.078567|0.075882|0.135093|0.097506|0.096217|0.213366|0.302328|0.303270|0.500000| 497.622713 -2631.605806 972.119701 -71.657706 -1233.521099 735.514043 -498.007056 2.000772 4010000000000006 41803EB4C0000001 41169A069BD37A71 40593FFFFFFFFFFF 4008000000000000 40C22F0000000000