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46.5827 24.8971 41.9397 17.6085 10.7919 7.8245 1.2728 1.0392 1.0642 0.7686 0.8535 1.1559 0.4154 0.4390 0.3896 0.4851 2.5587 1.0656 0.7453 0.7712 1.2832 2.1310 3.4900 1.6533 5.8436 10.8893 6.8245 4.4483 2.4751 5.3743 5.4859 1.2026 2.6324 2.8258 1.1666 1.5952 4.1498 5.6648 6.1558 2.4926 1.8854 5.3085 3.4930 9.1120 4.0697 7.3341 5.8452 2.3017 2.4359 3.0581 6.8341 16.3406 1.4646 4.0102 3.2305 5.4327 5.3461 10.6315 7.8769 2.9297 22.5160 11.2317 4.8675 7.6846 20.7057 18.0664 7.9780 9.0178 12.6528 11.3115 11.7779 59.0486 26.7180 89.3663 151.0603 79.1131 33.9389 179.2827 79.4813 105.8289 90.8146 67.8353 50.5697 64.5272 77.8333 31.6187 62.9351 40.4355 187.4558 83.4489 0.7500 0.7261 0.6169 0.6618 0.6299 0.7480 0.7278 0.6364 0.7481 0.5409 0.4184 0.1537 0.7170 0.7034 0.2211 0.7268 0.6306 0.1338 0.0804 0.1024 0.5425 0.1486 0.5204 0.6011 0.2694 0.6707 0.4982 0.3313 0.6645 0.7474 0.7298 0.7449 0.5516 0.6448 0.5052 0.4337 0.5886 0.3909 0.2932 0.7496 0.5757 0.3022 0.5437 0.7500 0.7500 0.7031 0.5687 0.7204 0.6618 0.6709 0.6668 0.7167 0.3723 0.2875 0.7233 0.7425 0.7203 0.7368 0.6966 0.7499 0.7033 0.7282 0.7289 0.7467 0.2803 0.2769 0.7461 0.2406 0.0968 0.0458 0.2856 0.1098 0.5495 0.3713 0.6887 0.5606 0.5275 0.2265 0.2921 0.7320 0.5330 0.5543 0.3397 0.2762 0.8571 0.8413 0.7630 0.7965 0.7729 0.8558 0.8424 0.7778 0.8559 0.7020 0.5900 0.2664 0.8352 0.8259 0.3621 0.8418 0.7735 0.2360 0.1488 0.1857 0.7034 0.2588 0.6845 0.7509 0.4244 0.8029 0.6651 0.4977 0.7984 0.8554 0.8438 0.8538 0.7110 0.7840 0.6713 0.6050 0.7410 0.5621 0.4534 0.8569 0.7307 0.4642 0.7044 0.8571 0.8571 0.8257 0.7250 0.8375 0.7965 0.8031 0.8001 0.8350 0.5426 0.4466 0.8394 0.8522 0.8374 0.8485 0.8212 0.8571 0.8258 0.8427 0.8432 0.8550 0.4379 0.4338 0.8546 0.3879 0.1764 0.0876 0.4443 0.1979 0.7093 0.5415 0.8157 0.7184 0.6906 0.3694 0.4521 0.8452 0.6954 0.7133 0.5071 0.4328 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 1483.31305 2215.85378 3008.46361 0.99996 -0.00414 0.00807 0.00423 0.99993 -0.01127 -0.00802 0.01130 0.99990 1 0.05839 0.03909 0.02879 1.21670 0.81447 0.59989 102.09 140.86 185.09 200.11 223.71 234.13 308.34 367.72 387.04 465.89 476.81 540.64 580.67 606.11 683.84 729.22 778.05 793.69 897.66 926.51 965.54 1008.95 1145.16 1226.92 1332.13 1394.66 1404.76 1438.94 1495.81 1544.81 1563.58 1601.76 1604.52 1632.22 1694.80 1709.27 1737.72 1750.20 1777.89 1841.66 1875.14 1929.65 1948.19 1993.59 2050.53 2100.03 2112.33 2161.99 2200.75 2230.50 2247.87 2254.43 2266.05 2291.17 2340.29 2353.51 2356.49 2361.04 2366.14 2368.01 2375.94 2396.51 2399.84 2412.36 2706.59 2743.44 4566.58 4589.39 4595.47 4603.57 4605.87 4622.01 4658.06 4688.82 4691.89 4692.55 4701.53 4709.92 4718.68 4750.42 4786.67 4796.31 5309.28 5505.36 0.291243 0.303425 0.304369 0.253641 -497.730490 -497.718308 -497.717363 -497.768091 1.701425D-04 MUNgauss RevisionA2.1 retrievium 23-Nov-2022 GDB_13 Smiles: CC1CCNC(=N)CC(C)=C1C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 27.206329 33.638301 16.770543 24.851372 8 6 7 7 1 |36.858105| |12.394936|36.858105| |7.536096|12.311714|36.858105| |4.856775|7.277721|12.400103|36.858105| |4.077470|5.367314|7.540929|13.056709|53.358707| |4.017267|5.017053|5.932658|7.489063|18.790860|36.858105| |3.216121|3.792589|4.264433|5.188681|11.082708|15.072096|53.358707| |5.164747|6.235661|6.320093|6.274125|10.468147|12.578233|10.878011|36.858105| |5.618320|7.485680|6.041118|5.926484|8.117504|7.522325|7.677472|12.526418|36.858105| |4.006772|4.808206|4.124161|4.313400|6.211380|5.849040|7.172398|7.564265|12.570277|36.858105| |7.509259|12.438173|7.204537|6.229908|7.176490|5.572397|5.808130|7.592299|14.341441|7.561040|36.858105| |5.740454|7.554619|4.945244|4.539362|5.267825|3.992572|4.540077|4.856531|7.621599|6.325782|12.561034|36.858105| |17.531178|8.759894|7.001703|4.497252|5.071813|3.528032|3.919008|4.221179|4.359055|3.292846|5.474023|4.546201|0.500000| |17.560743|8.731207|5.471076|3.994162|4.678697|3.467834|3.914368|4.422561|5.137125|3.918598|6.928260|6.225222|0.301759|0.500000| |17.555400|8.750199|6.728006|4.579644|5.657172|4.299651|4.697084|5.877420|5.787094|4.121280|6.686715|4.912303|0.301324|0.302089|0.500000| |8.990288|17.509337|9.032327|6.390225|6.198436|4.122802|4.441335|4.720914|5.753613|4.166922|9.123761|7.781599|0.215451|0.214618|0.174263|0.500000| |6.691321|8.973923|17.533039|8.912318|7.815120|4.529882|4.767048|4.652707|4.562301|3.383268|5.483983|4.281951|0.201162|0.140261|0.157961|0.236713|0.500000| |7.225533|8.680134|17.600570|8.874544|10.110226|6.230774|6.097050|6.829249|5.622209|3.915904|5.994646|4.187155|0.190594|0.143191|0.208576|0.176765|0.307245|0.500000| |4.580911|7.160221|8.799072|17.525529|12.257943|6.510693|6.550166|5.733004|6.298424|4.732909|6.949806|5.322541|0.115171|0.109862|0.116296|0.190915|0.195029|0.176232|0.500000| |4.100757|5.566286|8.896459|17.592226|12.810297|5.693281|5.970782|4.716371|4.434359|3.487571|4.684543|3.739610|0.111547|0.095607|0.107019|0.147629|0.235840|0.197399|0.303881|0.500000| |3.382599|4.276869|5.675767|9.262459|26.005565|9.588304|10.450080|5.697875|4.721177|3.950005|4.244630|3.343198|0.087934|0.081361|0.095001|0.106322|0.132682|0.154308|0.206329|0.241321|0.500000| |2.876171|3.394153|3.915487|4.978334|10.650708|10.077529|25.750115|5.825831|4.555174|4.318167|3.692668|2.993383|0.073149|0.071710|0.084085|0.083511|0.092263|0.112435|0.128429|0.123627|0.245664|0.500000| |4.317958|4.757905|4.696127|4.669566|7.811228|9.138146|10.763282|17.616473|8.939378|7.415477|5.771118|4.163055|0.100244|0.107615|0.139802|0.105767|0.103251|0.142900|0.121771|0.104740|0.130269|0.155317|0.500000| |6.291958|7.002189|7.464772|6.269183|9.609098|8.908252|8.294721|17.661552|8.787785|5.573036|7.056412|4.546600|0.141988|0.139473|0.217762|0.139635|0.148912|0.260237|0.148262|0.133819|0.145171|0.134741|0.304574|0.500000| |3.817882|4.225016|3.603232|3.599892|5.197308|4.848165|6.203974|6.496136|8.839830|17.502913|6.125900|5.424932|0.087294|0.106542|0.112432|0.101945|0.083912|0.098152|0.105793|0.083186|0.093063|0.104384|0.200653|0.142678|0.500000| |3.699990|4.485767|3.769370|3.983484|5.445452|4.706264|5.855588|5.518593|8.720126|17.627543|6.975001|7.127673|0.085834|0.103443|0.101450|0.114548|0.088567|0.096373|0.127175|0.091581|0.099078|0.103694|0.145598|0.123032|0.301323|0.500000| |3.450399|4.121204|3.830710|4.248132|6.587830|6.595689|8.951018|7.318134|8.905354|17.567687|5.759503|4.827540|0.081376|0.091737|0.099599|0.100445|0.087991|0.102828|0.127606|0.096854|0.119914|0.146075|0.211382|0.144842|0.303246|0.302460|0.500000| |4.619284|5.496318|4.005464|3.827595|4.725255|3.732541|4.420182|4.540121|7.086528|7.233120|8.720558|17.641970|0.104194|0.141041|0.117301|0.150420|0.097125|0.098777|0.122422|0.089266|0.084939|0.080557|0.114214|0.114197|0.178880|0.254598|0.145917|0.500000| |6.355360|7.217203|4.602749|3.972064|4.588969|3.423662|3.942148|4.158587|5.801903|4.862519|8.865279|17.537194|0.140453|0.216423|0.143012|0.220928|0.115982|0.110218|0.123243|0.094009|0.081650|0.072865|0.101333|0.114271|0.125061|0.145197|0.107741|0.303491|0.500000| |4.800876|6.566885|4.752484|4.649852|5.206705|3.771677|4.333098|4.237523|6.101817|5.340316|8.822213|17.498884|0.112972|0.138646|0.113617|0.211916|0.118486|0.108401|0.161463|0.109005|0.094021|0.081474|0.100753|0.109843|0.124197|0.174055|0.121958|0.301423|0.303394|0.500000| 497.624183 -2672.211921 992.481239 -71.705766 -1253.812265 755.790531 -498.021734 2.000799 3CF0000000000006 4181F520E7FFFFFA 4118FC0142C85903 40C25A0000000000 4010000000000000 4137E99800000000