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1.7263 1.6826 1.6983 1.7110 1.7908 2.1715 14.6387 45.1214 6.3193 6.3573 6.2374 6.5303 6.7588 6.7744 6.6129 6.8710 6.8197 6.9017 6.9328 7.0639 8.6585 8.9802 9.4264 0.4503 2.1018 2.5653 5.8620 2.8065 22.5238 27.0287 0.0907 11.9734 11.9828 9.6127 0.5297 6.4039 5.7337 0.1601 4.3411 4.5280 6.7031 18.3118 5.6377 11.2922 21.6081 26.0203 17.5220 165.2456 86.4488 9.2485 19.8870 10.1872 27.1137 27.8914 9.2677 47.3526 25.4917 14.1987 10.0979 28.6556 17.7573 4.8870 6.3141 0.1762 17.8183 2.1578 11.5759 2.7110 36.5193 4.5787 10.0500 25.0212 4.1879 5.9096 14.6130 1.9560 8.7757 2.3156 1.4862 7.4776 52.4650 260.6985 4.4955 61.6864 67.5177 41.3809 55.7891 14.6538 20.7228 40.6227 45.9500 42.2720 56.3242 49.7488 22.6211 1.3591 11.2627 1.2417 0.8544 0.7135 1.9369 3.4412 2.8415 0.5491 1.1088 1.2818 0.8058 0.7777 2.8170 1.2020 2.1614 5.2490 5.0352 2.7064 3.1060 3.3386 2.2556 1.7228 9.2907 3.8323 2.0030 10.6231 4.8359 6.3723 1.6218 2.9817 4.3361 5.4826 9.6999 4.6118 5.9957 2.0189 3.1230 3.6948 3.8162 1.7462 6.4343 4.4630 8.3006 6.0227 8.9816 5.2604 10.0713 2.5487 7.9677 3.5013 1.5624 1.2880 3.2036 6.7563 20.1040 10.6581 17.1080 11.9627 14.0468 6.8145 27.0957 100.5299 85.0773 82.1301 82.3304 131.4934 67.9494 101.3935 115.8927 76.2781 83.9900 38.4702 19.5078 126.9773 113.2988 50.3191 77.3088 0.7388 0.7473 0.6083 0.7372 0.7397 0.6970 0.7463 0.5661 0.7407 0.7365 0.7218 0.3825 0.6098 0.4218 0.2063 0.7176 0.6484 0.1410 0.7077 0.5471 0.0350 0.3932 0.2349 0.5363 0.5212 0.3569 0.4955 0.7411 0.6806 0.6704 0.5489 0.7499 0.1679 0.5191 0.4848 0.4197 0.7417 0.7440 0.6231 0.6047 0.4637 0.6915 0.6442 0.7013 0.6768 0.3605 0.6373 0.1517 0.4613 0.7432 0.6636 0.6539 0.6077 0.7344 0.7397 0.7468 0.6536 0.6884 0.2584 0.2655 0.3001 0.2918 0.0314 0.1353 0.7353 0.3336 0.1383 0.7440 0.1266 0.4181 0.6341 0.5920 0.1208 0.2773 0.7480 0.8498 0.8554 0.7564 0.8487 0.8504 0.8215 0.8547 0.7230 0.8510 0.8483 0.8384 0.5533 0.7576 0.5933 0.3420 0.8356 0.7867 0.2472 0.8289 0.7073 0.0677 0.5644 0.3805 0.6982 0.6853 0.5260 0.6626 0.8513 0.8100 0.8027 0.7087 0.8571 0.2875 0.6834 0.6530 0.5912 0.8517 0.8532 0.7678 0.7536 0.6336 0.8177 0.7836 0.8244 0.8072 0.5299 0.7785 0.2634 0.6313 0.8527 0.7978 0.7907 0.7560 0.8469 0.8504 0.8550 0.7905 0.8154 0.4106 0.4196 0.4616 0.4517 0.0608 0.2384 0.8474 0.5003 0.2430 0.8532 0.2247 0.5897 0.7761 0.7437 0.2156 0.4342 0.8558 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 6 6 7 6 7 6 6 6 6 7 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 14.00307 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 1286.23058 2383.08994 3282.66650 0.99974 -0.02155 0.00775 0.02150 0.99975 0.00588 -0.00788 -0.00571 0.99995 1 0.06734 0.03635 0.02639 1.40312 0.75731 0.54978 130.71 163.05 211.88 271.18 282.01 357.30 369.12 410.66 446.27 457.81 493.28 550.31 585.86 657.92 702.48 774.17 862.98 876.69 951.99 1035.17 1172.83 1227.49 1319.97 1376.46 1399.80 1480.32 1486.37 1512.86 1558.38 1606.24 1628.96 1652.98 1683.59 1742.38 1752.33 1771.62 1831.76 1843.50 1918.67 1952.34 2003.78 2036.63 2082.90 2116.55 2141.81 2149.22 2181.81 2210.59 2231.85 2235.09 2254.06 2330.15 2352.45 2363.55 2366.34 2380.77 2394.35 2643.17 2804.39 3650.40 4527.98 4567.92 4595.97 4624.02 4664.22 4665.91 4671.16 4684.62 4690.53 4698.98 4716.33 4741.46 5380.33 5418.25 5502.22 0.255862 0.267041 0.267985 0.219603 -512.530572 -512.519393 -512.518449 -512.566831 1.622740D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN=CNCC#CC1N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 36.087320 25.953929 13.623419 23.367627 10 6 7 8 2 |36.858105| |12.425507|36.858105| |7.474858|12.275785|36.858105| |5.262629|7.305482|12.365128|36.858105| |4.438176|6.377481|7.730369|13.110269|53.358707| |3.724084|5.202609|6.278113|8.239498|20.819665|36.858105| |3.176045|4.236094|4.514003|5.247402|11.168537|13.606712|53.358707| |3.124322|4.159077|4.220462|4.318806|7.841683|8.059693|17.622671|36.858105| |3.893812|5.538602|5.165829|4.712224|8.032814|7.100651|10.704878|12.847897|36.858105| |4.977079|7.695887|6.295391|5.064571|7.870970|6.078082|7.872015|7.213730|16.015083|36.858105| |7.505246|12.255392|7.348345|5.079350|6.887490|4.751486|5.762035|4.670298|7.153275|12.885049|36.858105| |6.271016|7.648397|6.281201|4.270726|5.446009|3.927727|4.758676|3.921113|5.488716|7.927884|13.054419|53.358707| |17.547258|8.804906|6.834512|5.450734|5.995295|3.578830|4.111296|2.869745|3.414039|4.123682|5.469938|6.411088|0.500000| |17.525190|8.731162|5.436566|4.231640|5.240211|3.306171|4.012105|2.948496|3.676709|4.665166|6.925681|7.712444|0.302038|0.500000| |17.540349|8.724123|6.784390|4.634335|5.225194|3.364966|3.917756|2.885839|3.564019|4.498466|6.663223|9.256752|0.302799|0.300440|0.500000| |8.961846|17.576865|8.828615|7.390478|10.146624|5.605027|6.362926|4.377790|5.644317|7.268071|8.997321|7.674770|0.215881|0.213309|0.173687|0.500000| |7.561709|8.761996|17.528076|8.895226|7.667548|4.765545|4.935687|3.426653|4.042614|4.796464|5.812339|7.675595|0.205987|0.147199|0.215111|0.181266|0.500000| |5.774897|8.785955|17.593467|8.868566|9.357327|6.623409|6.501986|4.721682|5.894324|7.087914|7.450992|9.689009|0.141377|0.126569|0.157723|0.185543|0.306090|0.500000| |5.365644|6.553748|8.777370|17.566377|12.560776|6.008669|5.916512|3.607891|3.899506|4.217733|4.432172|5.089870|0.169934|0.120589|0.127481|0.196060|0.215386|0.173758|0.500000| |4.268289|5.407226|8.854698|17.485786|12.236308|7.404368|6.539090|3.978638|4.126299|4.266611|4.186955|5.157059|0.122960|0.097531|0.110897|0.145418|0.216062|0.218323|0.302804|0.500000| |3.499257|4.736341|6.183955|7.445913|12.596932|17.552753|12.444528|7.166384|6.380701|5.565577|4.460827|5.400988|0.092868|0.085357|0.091225|0.131220|0.135376|0.202253|0.148366|0.217921|0.500000| |3.218601|4.240509|4.258978|4.994388|10.911266|9.759180|25.872329|9.345459|6.968630|5.475385|4.156785|4.526015|0.085771|0.084483|0.079322|0.137375|0.095815|0.118872|0.121203|0.121936|0.183062|0.500000| |2.787214|3.555515|3.477185|3.562508|6.282608|5.818619|12.454918|17.614403|8.898796|5.785197|4.014580|4.634708|0.071550|0.074878|0.071502|0.105589|0.080869|0.104629|0.086230|0.091507|0.143876|0.230213|0.500000| |2.857309|3.696894|3.931955|3.974025|6.700397|6.952113|12.386588|17.581757|9.022192|5.964830|4.143380|5.088514|0.073177|0.074264|0.075239|0.103749|0.091083|0.127075|0.091767|0.106801|0.203488|0.181690|0.303695|0.500000| |7.050121|8.890723|5.440814|4.182919|5.832780|3.986774|5.101326|4.127742|5.979443|9.147224|17.461119|12.211677|0.144152|0.214873|0.168030|0.221138|0.128175|0.146201|0.107079|0.097015|0.102024|0.106141|0.104041|0.100523|0.500000| |6.843512|6.851647|5.478973|3.828908|4.771866|3.355259|4.091254|3.278182|4.332595|5.825937|9.354740|25.896700|0.138706|0.177716|0.228840|0.142338|0.147995|0.158778|0.097025|0.094986|0.093434|0.080830|0.081150|0.086898|0.224551|0.500000| |4.791159|5.665330|4.893760|3.635728|4.832449|3.618129|4.577627|3.946484|5.521689|7.499651|9.344826|25.895887|0.105653|0.127171|0.141206|0.128152|0.122796|0.157025|0.088900|0.091778|0.102400|0.088343|0.096961|0.106356|0.213193|0.328403|0.500000| 512.307914 -2640.033110 965.362621 -72.020367 -1234.382942 721.596510 -512.786432 2.000934 3CF4000000000004 41992772E3FFFFFD 4131E329E0B60B5F 40CFC78000000003 C014000000000000 418DDF375FFFFFFC