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13.66055 1.5704 1.5012 3.6114 4.2145 |XX|YY|ZZ|XY|XZ|YZ| -73.9654 -63.2236 -73.8141 2.5422 -0.5402 -0.7232

|XX|YY|ZZ|XY|XZ|YZ| -3.6310 7.1108 -3.4797 2.5422 -0.5402 -0.7232

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15.3480 19.3644 43.4221 15.2770 42.7222 9.1957 1.6098 4.2648 10.8561 4.9696 2.1211 20.2989 15.9517 17.6817 11.9673 7.8720 0.9217 20.4393 12.5285 43.4886 91.5692 8.0606 14.2426 4.8652 161.7448 5.9842 17.5294 18.7710 28.7833 16.9134 7.6930 15.9879 21.5078 27.4829 64.6736 5.7788 26.8073 0.2008 1.9574 1.4024 0.7450 3.8983 5.5066 0.6950 4.5555 4.3574 2.1199 3.7297 4.1574 2.0620 6.3501 4.8710 0.9175 2.6670 2.5676 2.4432 1.5536 5.9057 4.8041 6.2308 7.4682 10.7713 7.1878 4.8403 3.8244 9.4784 4.9555 1.9693 4.2813 10.3411 1.8958 3.3573 11.4237 3.7003 9.0539 1.9345 6.8778 21.1789 5.9456 2.2090 10.0090 1.5629 19.2818 6.5406 18.2656 14.4797 8.1895 12.0438 132.0439 118.7100 79.1213 68.5834 96.8631 65.1776 92.8292 128.9667 65.9242 27.7529 49.4095 67.9399 0.7498 0.6317 0.7496 0.7469 0.7490 0.7437 0.7493 0.2640 0.3006 0.7289 0.7235 0.7288 0.5656 0.2517 0.2411 0.5645 0.6052 0.7479 0.5336 0.7439 0.7276 0.6063 0.5596 0.7339 0.6488 0.3712 0.3974 0.7459 0.4752 0.4579 0.4073 0.5416 0.4305 0.7087 0.3259 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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 6 6 7 6 6 7 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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

849.57554 2706.77234 3015.27854 0.99989 0.01415 -0.00317 -0.01417 0.99989 -0.00514 0.00310 0.00518 0.99998 1 0.10195 0.03200 0.02873 2.12429 0.66675 0.59853 87.34 150.91 189.06 211.36 229.31 279.75 367.08 499.20 510.95 599.16 636.21 674.90 753.44 911.12 982.33 1030.82 1033.04 1111.72 1117.56 1198.28 1242.81 1322.02 1356.20 1427.27 1444.27 1496.87 1518.66 1554.95 1600.00 1655.70 1676.08 1686.95 1715.74 1780.93 1799.76 1837.62 1845.10 1873.87 1976.35 2002.33 2037.16 2077.24 2107.50 2184.74 2239.17 2266.72 2286.52 2334.59 2342.95 2403.32 2708.67 3456.16 4625.10 4707.27 4758.66 4773.02 4796.01 4840.49 4867.71 4880.87 5267.39 5418.23 5520.94 0.203131 0.213501 0.214445 0.166925 -510.202892 -510.192522 -510.191578 -510.239098 1.593829D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C2(C#C)C1CN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 37.715898 19.598386 14.583329

22.090242 9 6 7 6 3

|36.858105| |12.752297|36.858105| |7.791846|15.083334|53.358707| |5.254776|8.792424|18.087387|36.858105| |5.176976|8.423389|10.970193|12.751853|36.858105| |7.642215|13.702803|11.539223|8.336944|13.332890|53.358707| |4.497399|6.658102|10.208861|12.503783|12.526424|10.243764|36.858105| |4.699787|6.279251|8.797112|7.389942|7.422132|8.810318|13.138356|36.858105| |4.425385|5.220282|6.981610|5.205290|5.230968|6.996613|7.221020|16.030626|36.858105| |3.323968|4.412474|6.745420|7.449901|7.460342|6.737231|12.615245|7.575199|5.344584|36.858105| |2.822354|3.503814|5.066814|4.834566|5.178753|5.359281|7.293137|6.309161|5.093004|12.946728|36.858105| |2.852398|3.561173|5.497691|5.305713|4.882251|5.089091|7.388445|6.269148|5.023166|13.188469|13.110456|53.358707| |17.639227|9.005911|10.067444|4.809329|4.357107|7.680334|4.014139|4.196813|4.023997|3.067852|2.611034|3.692309|0.500000| |17.542248|8.947958|8.322142|4.573927|4.699612|9.136675|4.312408|4.887891|4.924513|3.216692|2.824010|3.822186|0.300347|0.500000| |17.563403|8.940928|8.172530|4.503985|4.685684|9.436785|3.871356|3.888578|3.653337|2.988146|2.569438|3.479677|0.298882|0.301269|0.500000| |4.239904|6.169421|12.091644|17.743713|8.363415|8.019059|8.539270|5.560389|4.209415|7.072684|4.577564|7.236333|0.112891|0.103014|0.105058|0.500000| |4.184598|5.963280|7.822278|8.306808|17.729255|12.087826|8.460538|5.562085|4.224748|6.988321|5.097035|6.219882|0.099993|0.106823|0.111195|0.194208|0.500000| |7.004809|9.243711|8.405663|6.041157|9.050465|25.989575|6.331781|6.186804|5.275085|4.450148|3.796046|4.726068|0.141606|0.195066|0.183104|0.127724|0.199302|0.500000| |3.994685|4.333328|5.704667|4.085526|4.099990|5.707889|5.155409|8.484139|18.021481|4.180696|4.183458|5.614349|0.103125|0.127888|0.092990|0.095679|0.095985|0.122629|0.500000| |3.116863|4.113613|6.336631|7.133653|7.111527|6.326244|8.797784|5.533799|4.178003|17.676698|8.692913|12.261992|0.080414|0.081936|0.079695|0.214725|0.209719|0.113656|0.094852|0.500000| |2.483173|3.013415|4.311861|4.018743|4.358206|4.630348|5.404677|4.684957|3.985322|8.595566|17.706144|12.090627|0.064099|0.068735|0.064020|0.109602|0.126420|0.091803|0.095204|0.210559|0.500000| |2.892751|3.516699|4.912937|4.433501|4.903171|5.399578|6.794744|7.031962|6.053951|8.687668|17.708717|11.903624|0.073666|0.082540|0.072734|0.111581|0.129792|0.110540|0.138475|0.171460|0.291903|0.500000| |2.984690|3.677438|5.711624|5.201540|4.626498|5.068117|7.245308|7.234642|6.023888|9.353394|9.328694|25.878162|0.079587|0.082745|0.072968|0.139009|0.114896|0.096876|0.136257|0.182616|0.181698|0.227599|0.500000| 509.926036 -2558.371868 924.928496 -70.594879 -1194.112214 683.706195 -510.406019 2.000941 406DFFFFFFFFFFF4 41AD87818DFFFFFC 4145F9ADCEE23B86 40D267BFFFFFFFFF C00FFFFFFFFFFFFE 41671B3C7FFFFFFE