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1.7189 1.6735 1.7024 4.8172 1.8547 7.8401 2.2013 6.3109 6.3061 6.3037 6.4567 6.7702 6.8719 6.8746 7.0837 7.4898 7.6670 7.7274 8.5872 9.0799 9.3546 9.8279 1.0530 0.9041 1.6508 0.6770 1.8035 1.5672 21.3521 2.2605 35.9698 2.5513 2.6346 5.2449 125.8124 3.9607 9.6954 6.3489 0.4863 13.4309 11.4056 19.4957 66.2772 69.0638 15.1411 71.8751 2.2813 1.9975 5.7490 74.5881 8.4535 19.3505 4.3818 13.8696 10.0409 45.9867 10.5073 4.3035 8.4632 11.0209 14.2875 5.3923 12.7984 16.4425 30.2540 8.8008 1.0088 10.4457 3.1771 13.3913 9.0769 3.1423 13.4999 12.1632 12.1421 1.1461 2.6412 4.5223 18.9886 5.3200 5.2196 47.6734 47.7603 111.2243 30.7441 40.1538 74.6951 36.2661 31.5390 26.8644 6.5252 4.9872 6.6083 0.4740 1.7714 0.0901 93.1885 5.3547 0.1077 1.9698 0.1973 1.9779 0.7473 1.3200 2.0997 1.0780 0.5211 0.3145 0.9334 1.9421 2.9469 1.2227 2.5593 1.3885 3.3858 2.3757 1.4701 5.9681 3.2895 6.0116 5.2690 2.7203 0.6494 8.4054 6.4649 7.0346 3.0928 7.9311 14.8633 3.9282 3.2577 5.3190 10.5368 5.4574 4.6953 1.8749 1.5204 6.1138 3.8613 10.6702 5.8261 1.5318 11.9731 1.7497 2.7065 6.0375 44.2416 4.2522 2.7151 5.2609 12.7917 12.3798 10.8059 19.0751 10.9944 2.6754 5.8609 33.5134 110.2261 100.1959 92.0540 108.6111 59.9342 43.7859 43.9134 55.8935 34.5842 141.0693 109.6209 81.8868 70.8584 111.1793 0.7496 0.7238 0.7326 0.7310 0.4415 0.7096 0.7479 0.5203 0.7460 0.4349 0.3962 0.7239 0.7441 0.1259 0.6817 0.3325 0.7261 0.2859 0.2526 0.6567 0.0334 0.1092 0.1773 0.7187 0.6510 0.6878 0.7495 0.7498 0.1728 0.5564 0.6903 0.4019 0.3985 0.1608 0.2782 0.5691 0.5261 0.7219 0.2597 0.7085 0.5419 0.7491 0.2540 0.5294 0.6557 0.3520 0.6580 0.7499 0.6324 0.3886 0.6191 0.7302 0.7170 0.7451 0.7491 0.7493 0.2928 0.6650 0.2737 0.6402 0.5479 0.2065 0.1197 0.0679 0.4055 0.7500 0.4610 0.7446 0.5757 0.5172 0.1776 0.1341 0.3188 0.7337 0.2785 0.8569 0.8398 0.8457 0.8446 0.6126 0.8301 0.8558 0.6845 0.8545 0.6062 0.5675 0.8399 0.8532 0.2236 0.8107 0.4991 0.8413 0.4447 0.4033 0.7928 0.0646 0.1968 0.3012 0.8363 0.7886 0.8150 0.8568 0.8570 0.2946 0.7150 0.8168 0.5733 0.5699 0.2771 0.4354 0.7254 0.6895 0.8385 0.4124 0.8294 0.7029 0.8565 0.4052 0.6923 0.7920 0.5207 0.7937 0.8570 0.7748 0.5596 0.7647 0.8441 0.8352 0.8540 0.8565 0.8567 0.4529 0.7988 0.4298 0.7806 0.7080 0.3423 0.2138 0.1272 0.5770 0.8571 0.6310 0.8536 0.7307 0.6818 0.3017 0.2365 0.4834 0.8464 0.4357 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 6 6 7 6 7 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 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 783.59833 3864.55683 4013.09258 0.99999 0.00008 -0.00497 0.00018 0.99860 0.05284 0.00497 -0.05284 0.99859 1 0.11053 0.02241 0.02158 2.30315 0.46700 0.44971 49.50 78.23 128.10 220.53 288.70 387.51 423.05 444.30 481.33 518.70 565.37 619.88 673.79 750.19 798.71 976.50 985.65 1021.33 1091.72 1163.23 1193.61 1275.81 1328.89 1346.16 1401.04 1402.99 1439.50 1474.03 1493.49 1518.05 1560.87 1607.56 1616.84 1659.91 1700.66 1704.97 1754.80 1783.72 1802.71 1849.08 1899.31 1935.49 1986.99 1998.88 2044.51 2098.30 2140.18 2177.77 2187.50 2217.98 2250.32 2262.90 2311.23 2340.48 2364.47 2369.34 2397.52 2405.47 2551.12 2647.03 4524.64 4551.15 4601.33 4612.48 4655.39 4690.47 4699.10 4748.81 4907.67 4953.47 4960.39 5359.08 5442.65 5481.23 5649.84 0.254937 0.265912 0.266856 0.217235 -512.576862 -512.565887 -512.564943 -512.614564 1.664296D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1(N)CNC1CC1=CNC=C1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 18.299095 16.058145 44.934087 23.635618 10 6 7 8 2 |36.858105| |12.507552|36.858105| |7.884691|13.180064|53.358707| |7.466313|12.270304|9.962476|36.858105| |6.405570|9.045681|7.707345|13.008680|53.358707| |7.356588|12.297142|10.306777|9.117908|17.673373|36.858105| |6.206869|7.088274|7.294878|5.495514|10.215605|12.509551|36.858105| |4.216213|4.790001|5.392361|4.325081|8.219629|7.575651|12.650791|36.858105| |3.614712|3.914565|4.393633|3.824542|7.284241|5.535155|7.436399|14.011853|36.858105| |2.910466|3.179079|3.758877|3.149095|5.605507|4.250750|5.180237|8.605023|13.955039|53.358707| |2.830309|3.173769|3.899265|3.054994|5.251071|4.264285|5.131222|8.462996|8.567011|19.055218|36.858105| |3.382663|3.906867|4.798744|3.571214|6.203299|5.607395|7.247108|13.308105|8.527563|11.784311|14.032780|36.858105| |17.572226|8.819396|9.759492|5.467251|7.004899|6.468203|6.376827|4.247032|3.555839|3.927639|2.849353|3.452607|0.500000| |17.592646|8.802901|7.703830|7.061560|9.328774|6.850182|6.263765|4.383179|3.938522|4.199284|2.897893|3.386061|0.299736|0.500000| |17.511569|8.847867|9.681110|6.548993|6.983005|5.426438|4.593681|3.408321|3.015648|3.413461|2.446509|2.852265|0.301277|0.301757|0.500000| |7.374464|9.353216|25.869897|6.395742|6.449109|5.621603|4.308932|3.318484|2.807596|3.309860|2.494894|2.979227|0.183581|0.147155|0.218887|0.500000| |5.762028|9.351894|25.886154|6.927281|7.419743|7.007816|4.859683|3.845380|3.143971|3.749178|2.907026|3.563546|0.146538|0.127246|0.148011|0.327628|0.500000| |5.528625|8.658451|9.526864|17.467180|12.043630|7.210220|4.592395|3.858760|3.419507|3.999337|2.919773|3.378551|0.122815|0.141094|0.143955|0.173141|0.213028|0.500000| |7.012993|8.367486|7.811796|17.543750|12.012863|6.293313|4.497920|3.660330|3.392753|3.841567|2.686835|3.044782|0.139953|0.199563|0.190798|0.154679|0.147257|0.299072|0.500000| |4.799654|6.399517|6.371005|9.022820|25.926537|9.042157|6.194633|5.869133|5.508064|6.021757|4.115286|4.675743|0.113242|0.140919|0.113083|0.111068|0.132743|0.220259|0.191376|0.500000| |5.500834|8.835455|10.112233|7.372577|12.166673|17.449120|8.908703|7.003533|5.041915|5.699700|4.485198|6.079301|0.141712|0.138571|0.123519|0.150032|0.222495|0.196088|0.144978|0.222684|0.500000| |6.858345|6.530732|6.488172|5.244197|9.485502|8.905055|17.577152|8.947935|6.996467|6.457552|4.379318|5.514647|0.196440|0.216956|0.137526|0.112246|0.116433|0.117190|0.127254|0.155266|0.174504|0.500000| |5.870578|6.430861|7.556951|4.655250|7.551229|8.918088|17.519050|8.922939|5.680605|6.026160|4.678068|6.734896|0.187262|0.152051|0.123815|0.123338|0.137462|0.112734|0.108056|0.131867|0.213375|0.302559|0.500000| |3.659431|3.797834|4.168087|3.824176|7.274717|5.058448|6.404874|8.633761|17.798866|12.191336|5.891630|5.792907|0.098231|0.115733|0.085363|0.075398|0.081701|0.092931|0.097561|0.150084|0.122283|0.192091|0.136446|0.500000| |2.589809|2.781500|3.316641|2.808694|4.864170|3.554505|4.151616|6.013387|9.068254|26.129863|9.082136|6.035817|0.071006|0.076765|0.063067|0.060561|0.067572|0.073317|0.071444|0.107350|0.096929|0.110024|0.100738|0.212063|0.500000| |2.457166|2.737431|3.452560|2.658006|4.395475|3.508727|4.021855|5.763411|5.890785|12.215419|17.800508|8.620415|0.068820|0.069347|0.060124|0.062203|0.072203|0.071872|0.065752|0.096112|0.104097|0.097852|0.105694|0.126375|0.212358|0.500000| |3.288568|3.856977|5.011241|3.421050|5.607898|5.290492|6.360794|8.498176|5.823120|8.011249|8.788092|17.767561|0.094735|0.088478|0.077895|0.085777|0.105190|0.091992|0.080555|0.115541|0.170788|0.133702|0.185377|0.122963|0.127230|0.197102|0.500000| 512.380545 -2618.974700 955.190592 -72.095103 -1223.498665 710.666866 -512.831799 2.000881 4030000000000007 419AB6F87FFFFFFC 4132FF449F49F49C 40EB0C6000000000 C048800000000000 418CE85487FFFFFC