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1.6436 1.7007 1.7651 2.1983 16.9375 19.8535 15.9329 6.3288 6.3377 6.2912 6.6513 6.3535 6.6292 6.8424 6.8776 6.9682 7.0572 7.1096 7.1825 7.2907 8.6252 9.3872 1.1226 1.4081 1.5147 0.1042 0.3679 2.6123 11.4795 15.4826 20.8524 2.1277 7.7957 0.2959 3.3005 4.8138 4.7975 1.2647 9.1855 1.3651 5.0243 15.9026 3.1804 4.4442 3.6473 90.9145 39.5251 9.4770 17.6209 0.6610 2.4996 6.3741 5.7631 1.6859 12.7724 2.3617 3.6465 4.7776 3.8061 10.5064 7.8322 7.7289 0.9180 16.8290 0.8950 3.4840 9.6277 4.0612 1.0134 20.9180 5.6625 1.7224 0.6932 6.4364 8.3507 3.5691 4.9269 2.5863 34.5176 31.9937 49.2872 76.0652 80.5727 21.5426 40.1628 33.3703 50.8241 21.1505 26.9431 26.2202 38.3526 10.0783 29.9250 22.8678 24.7338 0.7320 1.6033 2.2819 0.9997 1.3691 0.1554 0.7945 1.2611 0.8809 2.9296 1.7339 0.2113 1.2031 1.7124 6.2706 4.7821 2.4420 0.9197 0.9238 3.9317 3.9967 7.1596 7.0512 0.8284 0.7555 3.2793 8.5312 3.2930 3.0206 12.3066 5.0138 4.7491 2.4762 9.3499 4.9086 3.3583 3.5989 5.3450 2.0758 6.8492 7.0547 2.1965 12.1172 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0.6637 0.7528 0.4475 0.8300 0.8568 0.8219 0.6651 0.7808 0.6156 0.7876 0.8552 0.8570 0.6111 0.8506 0.6075 0.5556 0.6993 0.3961 0.4604 0.8022 0.8256 0.8561 0.8043 0.7428 0.8562 0.7507 0.8521 0.6817 0.4270 0.2557 0.4803 0.5469 0.1486 0.1830 0.7987 0.1218 0.3757 0.8570 0.7186 0.8556 0.8569 0.8550 0.3513 0.4558 0.2195 0.7978 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 1383.75201 2735.06911 3414.89378 0.99980 0.01959 -0.00438 -0.01947 0.99948 0.02575 0.00488 -0.02566 0.99966 1 0.06259 0.03167 0.02536 1.30424 0.65985 0.52849 68.90 109.45 142.12 201.34 220.97 258.44 284.42 323.66 355.91 372.10 403.52 434.82 507.18 620.52 701.48 736.29 869.23 883.44 940.60 1080.23 1129.83 1237.15 1263.88 1338.03 1369.17 1450.85 1490.66 1520.58 1541.44 1550.71 1596.45 1599.62 1688.35 1699.85 1713.66 1728.42 1742.92 1815.39 1850.34 1960.31 2029.81 2069.60 2103.03 2125.95 2149.34 2210.47 2227.46 2249.83 2257.87 2261.20 2332.27 2340.44 2352.96 2355.63 2365.61 2386.30 2644.59 2653.70 2716.74 2745.25 4551.64 4578.08 4607.76 4610.65 4628.71 4632.02 4672.37 4703.17 4721.50 4751.98 4757.76 4810.22 4844.06 5368.61 5491.82 0.251937 0.264244 0.265188 0.213272 -512.558997 -512.546690 -512.545746 -512.597662 1.741271D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC(=CC)C1CN RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 25.450806 38.165753 16.381034 25.151983 6 6 7 4 2 |36.858105| |12.494174|36.858105| |7.436827|12.618095|36.858105| |6.829611|7.967970|15.131717|53.358707| |4.555365|5.150287|8.256302|18.519793|53.358707| |3.813499|4.563232|7.111910|11.302561|20.560370|36.858105| |3.836563|5.035274|7.792384|9.358908|10.726728|12.930191|36.858105| |3.135287|3.961573|5.242618|6.427279|7.190391|7.681858|14.373789|36.858105| |2.604390|3.092071|3.879782|5.140693|6.027866|6.173913|7.497939|12.683135|36.858105| |4.824115|7.357235|12.547845|10.596199|9.262825|7.735152|12.633414|7.615272|4.842758|36.858105| |4.111484|5.656311|7.575934|7.850825|7.408263|5.916260|7.512024|5.606956|4.020914|12.325163|36.858105| |3.211717|4.188249|5.028362|5.598549|5.572655|4.703288|6.200585|5.611466|4.113569|7.727688|13.116020|53.358707| |17.546546|8.852058|5.469111|6.718600|4.932504|3.164104|3.251996|2.763694|2.328949|4.023507|3.558107|3.952007|0.500000| |17.588853|8.800186|6.719666|9.235873|6.332066|3.766437|3.635480|2.948043|2.481859|4.496962|4.109230|4.305839|0.300616|0.500000| |17.604074|8.801953|6.721189|9.516962|6.432613|3.886616|3.787838|3.123734|2.648666|4.439844|3.655050|3.980078|0.300601|0.302994|0.500000| |8.832906|17.495160|8.981140|8.268778|5.977444|4.034539|4.549806|3.684822|2.881260|6.893687|6.197153|6.240885|0.214204|0.209757|0.172918|0.500000| |8.834599|17.489254|9.031493|8.505503|6.082864|4.195475|4.871072|4.051237|3.155048|6.713965|4.914314|5.365927|0.213551|0.172877|0.210460|0.305593|0.500000| |3.167234|3.630252|5.081168|7.964746|13.087287|17.703812|8.587911|6.787133|6.587144|5.562406|4.780879|5.621354|0.074984|0.087962|0.090249|0.091599|0.094421|0.500000| |3.025724|3.886439|4.793903|5.585592|5.814315|5.551869|9.260898|17.677622|8.718881|7.114292|5.467222|8.167051|0.075715|0.078095|0.082412|0.103285|0.113995|0.137217|0.500000| |2.590602|2.996581|3.814574|5.339844|6.675845|6.990380|6.942148|8.775412|17.615336|4.484495|3.786303|5.045272|0.063784|0.069468|0.074098|0.076750|0.083247|0.238093|0.171141|0.500000| |2.335768|2.750388|3.357935|4.411834|5.099013|4.976985|5.887232|8.921496|17.533333|4.213377|3.777357|5.578998|0.058740|0.062467|0.065166|0.072963|0.077445|0.150696|0.209544|0.301068|0.500000| |2.489980|2.919119|3.520791|4.653169|5.229231|4.964408|5.887830|8.923343|17.530499|4.201201|3.445462|4.782043|0.062577|0.065067|0.071163|0.075014|0.084857|0.142234|0.209416|0.302173|0.302939|0.500000| |4.593087|7.191045|8.948927|7.981859|6.880898|5.654153|8.899023|7.153827|4.584590|17.541343|8.891693|9.911852|0.111550|0.113967|0.116867|0.194733|0.210425|0.123166|0.218720|0.112827|0.112341|0.115846|0.500000| |3.833686|4.860270|6.720538|8.049628|8.386747|6.602508|7.095410|5.206577|3.976513|8.832950|17.586125|12.530575|0.091195|0.110797|0.096738|0.141285|0.115485|0.151928|0.132048|0.108598|0.104488|0.092816|0.174713|0.500000| 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