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1.6997 1.6758 1.7287 1.7245 1.6965 22.9320 50.6521 6.3582 6.3136 6.6837 6.3717 6.3392 6.4656 6.5963 6.8769 6.9545 6.9445 6.9956 7.0536 7.0793 7.0985 7.1786 1.2477 0.3210 1.0403 4.7776 4.2849 3.1812 4.2128 1.3412 0.3015 5.5183 0.5635 0.8534 1.3597 2.5019 1.2646 2.9644 1.2927 6.7803 1.5239 2.7806 6.3874 4.3771 4.5270 0.6881 16.6702 7.4147 4.2723 8.5436 2.9614 8.1884 12.6288 6.9948 4.5597 5.3955 5.4348 21.2931 7.5056 21.3543 15.1900 28.4808 2.6362 3.9280 6.9720 32.1795 4.1572 5.1969 2.4174 0.3361 0.8310 0.2033 1.2232 4.3263 0.6004 8.1994 10.7509 6.7102 4.0893 8.2972 13.3425 5.3020 33.5266 44.4246 20.7322 34.2651 38.8105 13.2010 22.5565 9.3423 38.1519 66.3897 26.5891 10.9696 35.2050 27.7481 21.9101 0.5850 0.8490 0.4162 2.1528 0.4737 0.4456 2.7517 0.2336 0.2655 0.4161 1.1832 0.4239 2.5173 1.5664 3.1045 1.9670 1.1014 1.7203 8.1771 1.9364 3.2825 5.5459 1.0229 1.0775 3.2089 9.0322 5.8918 4.5486 3.2409 3.4373 3.1700 9.7280 4.0622 1.9713 2.3046 2.7141 3.0024 3.2187 2.2394 6.2565 2.4762 5.5121 6.4698 4.7132 0.6960 1.6839 1.9666 3.4706 8.2672 13.3908 20.3615 20.6453 12.9724 11.4576 21.9661 5.6325 6.1279 16.7120 35.2236 55.0840 91.8317 74.3731 84.8783 34.7090 131.0149 126.3943 137.6663 72.7260 55.4669 53.6861 106.9002 52.4077 28.1849 39.3181 76.9307 0.7378 0.7470 0.7331 0.6719 0.7382 0.7310 0.7361 0.7400 0.7439 0.7500 0.3521 0.5670 0.2212 0.6788 0.3454 0.7118 0.7228 0.2717 0.1137 0.5422 0.2789 0.1612 0.5759 0.7431 0.2333 0.2974 0.3447 0.7500 0.6995 0.2516 0.7338 0.5144 0.3849 0.6404 0.6464 0.4942 0.5608 0.7489 0.7322 0.6192 0.7500 0.7499 0.7449 0.3733 0.5309 0.7305 0.7203 0.4829 0.6975 0.7256 0.7267 0.7490 0.7472 0.7469 0.7467 0.4824 0.6792 0.7493 0.2844 0.2407 0.1620 0.0581 0.7380 0.4435 0.0481 0.0506 0.0570 0.7407 0.7490 0.3330 0.6936 0.6289 0.7500 0.7463 0.6547 0.8491 0.8552 0.8460 0.8038 0.8494 0.8446 0.8480 0.8506 0.8531 0.8571 0.5208 0.7237 0.3622 0.8087 0.5135 0.8317 0.8391 0.4272 0.2041 0.7032 0.4361 0.2776 0.7309 0.8526 0.3784 0.4584 0.5126 0.8571 0.8232 0.4020 0.8465 0.6793 0.5558 0.7808 0.7852 0.6615 0.7186 0.8564 0.8454 0.7648 0.8571 0.8571 0.8538 0.5436 0.6936 0.8443 0.8374 0.6513 0.8218 0.8410 0.8417 0.8565 0.8553 0.8551 0.8550 0.6508 0.8089 0.8567 0.4429 0.3879 0.2788 0.1099 0.8493 0.6145 0.0919 0.0963 0.1078 0.8510 0.8565 0.4996 0.8191 0.7722 0.8571 0.8547 0.7913 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 7 7 6 6 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 14.00307 14.00307 12.00000 12.00000 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 1357.29580 2731.44038 2946.70624 0.99942 -0.03243 -0.01055 0.03025 0.98586 -0.16480 0.01574 0.16438 0.98627 1 0.06381 0.03171 0.02939 1.32966 0.66073 0.61246 71.97 120.07 138.32 219.34 230.12 246.15 264.30 316.08 344.13 385.19 432.39 446.01 522.99 603.76 661.12 694.46 801.12 832.64 919.44 974.48 1013.04 1112.82 1211.38 1224.06 1346.73 1393.37 1492.38 1520.51 1546.29 1584.98 1594.52 1699.64 1709.21 1780.40 1798.61 1806.87 1837.67 1862.32 1925.51 1985.71 2016.73 2035.49 2099.22 2130.19 2189.65 2229.79 2258.67 2263.81 2308.17 2337.03 2344.85 2357.84 2358.26 2359.40 2366.09 2370.31 2381.29 2384.38 2778.73 3738.28 4584.17 4607.38 4620.57 4627.35 4632.22 4636.63 4664.82 4679.45 4712.59 4722.86 4723.70 4741.03 4746.27 4756.47 4781.06 0.250518 0.262970 0.263914 0.211973 -512.601298 -512.588846 -512.587902 -512.639843 1.742110D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN(C)C(CC)(C1)C#N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 22.513502 19.991456 36.349399 25.386037 5 6 7 3 2 |36.858105| |12.484130|36.858105| |7.493162|12.699466|36.858105| |6.679110|7.821673|15.179882|53.358707| |4.494700|5.256926|8.767088|18.601636|53.358707| |3.762177|4.009552|5.587719|10.998729|17.913290|36.858105| |3.950138|5.026674|8.141817|11.184201|17.745990|7.595935|36.858105| |3.063734|3.713888|5.134799|7.090996|10.349050|5.872632|12.366330|36.858105| |2.933910|3.481122|4.590535|6.375989|8.591859|4.938033|7.364882|12.471647|36.858105| |4.792465|7.182787|12.602121|11.250544|11.202068|5.192450|12.359918|7.284523|5.943948|36.858105| |3.587268|4.387987|6.176181|8.433209|10.613510|6.603330|12.694761|7.758559|4.937455|7.752905|36.858105| |3.216146|3.785072|4.818915|6.562002|7.515020|5.301488|7.226986|5.560190|3.886505|5.543144|16.777942|53.358707| |17.558405|8.841584|5.493945|6.611424|4.893136|3.100698|3.291710|2.656320|2.566725|3.975561|3.061151|3.829191|0.500000| |17.586872|8.795762|6.764323|9.174223|6.241800|3.863522|3.828328|3.046615|3.019597|4.475110|3.349968|4.038595|0.300838|0.500000| |17.586884|8.799460|6.774623|9.164729|6.195276|4.015552|3.926378|3.008480|2.804749|4.462145|3.743207|4.668781|0.300932|0.302412|0.500000| |8.825951|17.493360|9.029588|8.301907|6.222853|3.504909|4.506642|3.552624|3.485529|6.609348|3.815323|4.490015|0.213235|0.210229|0.172824|0.500000| |8.826900|17.507662|9.031393|8.279855|6.167983|3.611766|4.660629|3.489402|3.165792|6.557126|4.417004|5.392946|0.213543|0.172820|0.210062|0.305136|0.500000| |3.822297|3.837798|5.035207|10.109511|12.604763|17.632095|5.613776|4.631535|4.298269|4.391201|4.874264|5.631407|0.087409|0.113565|0.113739|0.094045|0.094041|0.500000| |3.135501|3.376461|4.519449|7.901149|12.496265|17.595413|6.907856|6.445809|5.390591|4.591006|6.088686|6.818115|0.073934|0.089505|0.091110|0.084824|0.086082|0.301515|0.500000| |3.712305|3.903639|5.213558|9.604148|12.214110|17.520797|6.656201|5.028214|4.064247|4.784397|7.142418|8.474547|0.085732|0.102150|0.114674|0.092585|0.101388|0.299960|0.299605|0.500000| |2.827446|3.468901|4.539899|5.890200|7.601447|4.539903|8.904958|17.542903|8.825761|6.696916|7.167270|7.528814|0.069485|0.076729|0.076836|0.093553|0.093659|0.103251|0.134853|0.115463|0.500000| |2.775271|3.225879|4.299499|6.276784|9.223255|6.268245|8.885720|17.559658|8.882006|5.417774|7.286909|7.656750|0.067260|0.076986|0.077371|0.084576|0.084998|0.134038|0.216903|0.150504|0.305185|0.500000| |2.514143|2.913200|3.647182|5.059821|6.484544|4.102830|5.433948|8.872269|17.556696|4.539532|4.141280|4.673989|0.062253|0.071734|0.067229|0.081477|0.075041|0.101424|0.128706|0.096933|0.212509|0.217333|0.500000| |3.055350|3.505160|4.639086|6.915516|9.590646|5.635311|6.718482|8.781531|17.603135|5.387631|4.558642|4.939057|0.073431|0.089740|0.081363|0.096591|0.086364|0.141843|0.171907|0.121437|0.172766|0.209571|0.301048|0.500000| |3.065470|3.737284|4.803440|6.237812|7.595610|4.213310|6.556920|8.725782|17.568270|6.424711|4.467434|4.857635|0.075075|0.087571|0.079319|0.108152|0.093674|0.105052|0.120356|0.099298|0.210621|0.172862|0.302876|0.301900|0.500000| |4.341331|6.232458|8.899920|8.933171|9.146865|4.472359|8.727463|7.017716|6.820079|17.559273|5.657418|5.902422|0.103051|0.117525|0.108253|0.182440|0.152573|0.109686|0.114551|0.110858|0.182342|0.140999|0.141150|0.165805|0.237784|0.500000| |4.368605|6.524855|8.705270|8.233397|8.016989|4.269068|8.637539|6.040072|4.822321|17.606546|7.497322|7.945368|0.105174|0.108940|0.114564|0.168408|0.191262|0.101365|0.107549|0.115638|0.174841|0.131458|0.109575|0.118694|0.144573|0.301620|0.500000| 512.371835 -2643.513998 966.288417 -71.968167 -1236.821913 723.970095 -512.851818 2.000937 400FFFFFFFFFFFF5 4191C61830000001 4129473ED82D82DA 4062000000000000 3BE1B578C0000000 40C22F0000000000