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13.27687 -3.6562 0.6889 1.5717 4.0388 |XX|YY|ZZ|XY|XZ|YZ| -57.2740 -69.9087 -69.2580 -0.4942 2.5611 0.2251

|XX|YY|ZZ|XY|XZ|YZ| 8.2063 -4.4285 -3.7777 -0.4942 2.5611 0.2251

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19.3990 22.5033 14.9128 23.1855 26.0386 28.2298 57.2919 111.5881 0.3495 2.8468 8.1691 1.1927 3.7222 1.8349 2.7055 10.1827 2.5647 2.4995 2.8250 3.8119 1.6335 8.2645 2.5537 1.1421 4.8580 2.6791 3.3476 4.2904 18.2269 7.6519 10.4897 3.1204 3.1789 5.9689 7.6411 1.7954 0.4106 7.5549 1.5932 3.2083 2.9336 3.7594 16.2693 13.9395 5.4703 6.5009 12.3711 11.6778 16.9375 22.6260 16.6264 8.0998 6.6950 22.5205 15.7315 140.1680 179.9344 122.0185 104.3985 55.5612 108.2077 131.6510 83.1291 33.8462 99.4733 0.7298 0.7098 0.7457 0.6662 0.6167 0.6984 0.7194 0.7358 0.6872 0.2387 0.7366 0.1374 0.2718 0.3252 0.7108 0.7067 0.2880 0.7440 0.3135 0.1730 0.4441 0.3875 0.7425 0.4521 0.7497 0.3556 0.4668 0.2184 0.5429 0.3203 0.5350 0.3093 0.3209 0.5420 0.7499 0.3496 0.7357 0.5553 0.3578 0.7193 0.5701 0.5213 0.7500 0.7171 0.7114 0.2169 0.3266 0.2876 0.0482 0.2302 0.7484 0.7453 0.1531 0.2810 0.5260 0.2417 0.2980 0.8438 0.8303 0.8543 0.7996 0.7629 0.8224 0.8368 0.8478 0.8146 0.3853 0.8483 0.2416 0.4275 0.4908 0.8310 0.8281 0.4472 0.8532 0.4773 0.2950 0.6150 0.5586 0.8523 0.6227 0.8569 0.5246 0.6365 0.3585 0.7037 0.4852 0.6971 0.4725 0.4859 0.7030 0.8571 0.5181 0.8478 0.7141 0.5271 0.8367 0.7262 0.6853 0.8571 0.8353 0.8314 0.3565 0.4924 0.4468 0.0920 0.3743 0.8561 0.8540 0.2656 0.4387 0.6894 0.3894 0.4591

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 6 6 6 6 6 7 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

983.55044 2265.15763 2949.64610 0.99995 -0.00989 -0.00015 0.00989 0.99993 0.00646 0.00009 -0.00646 0.99998 1 0.08806 0.03824 0.02936 1.83492 0.79674 0.61185 93.77 120.90 181.37 252.79 302.66 365.94 511.14 553.27 642.92 702.90 739.68 776.78 847.35 959.58 1005.38 1037.53 1131.21 1149.57 1181.99 1191.60 1270.36 1357.77 1372.24 1524.89 1563.30 1577.70 1650.26 1659.00 1682.03 1734.68 1800.98 1836.44 1846.08 1877.64 1986.13 1994.59 2043.23 2118.24 2146.18 2249.25 2282.51 2336.75 2341.88 2385.01 2390.45 2450.75 2644.05 3483.35 4616.38 4672.04 4693.69 4751.59 4753.16 4821.46 4875.63 5274.81 5635.74 0.179635 0.189160 0.190104 0.144182 -509.062596 -509.053071 -509.052127 -509.098049 1.540231D-04 MUNgauss RevisionA2.1 retrievium 15-Nov-2022 GDB_13 Smiles: CC1=C2C3CN3C(C#C)C2=NN1 RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 22.683849 35.038287 12.072595

21.249730 9 6 7 6 3

|36.858105| |12.726938|36.858105| |7.261571|13.990763|36.858105| |5.258158|7.003048|12.840027|36.858105| |4.090772|5.131626|7.624069|12.896480|36.858105| |3.893473|5.119590|8.070952|12.956630|13.171815|53.358707| |3.824703|5.351187|7.947805|7.856655|7.628273|17.475254|36.858105| |3.169956|4.159586|5.390862|5.377657|6.323929|10.546960|12.945825|36.858105| |2.736398|3.428611|4.145208|4.143630|4.987300|7.386192|7.168526|16.062451|36.858105| |5.182649|8.702439|13.604337|8.099149|6.560313|11.011562|12.591402|7.563492|5.329558|36.858105| |5.183820|8.415164|8.466329|5.396794|4.648924|7.118428|7.318660|5.838297|4.631386|14.736027|53.358707| |7.627141|14.058756|8.859771|5.245034|4.297586|6.120930|5.331284|4.341500|3.622300|9.231824|19.320056|53.358707| |17.548194|8.881713|5.744266|4.372310|3.438543|4.649752|3.417909|2.844328|2.476028|4.499995|6.381750|9.170051|0.500000| |17.549229|8.885280|5.758666|4.399313|3.716951|4.662474|3.414284|2.968277|2.627762|4.504042|6.377984|9.147250|0.301225|0.500000| |17.606254|8.959555|6.806422|5.673942|4.325238|5.430263|3.676408|3.040789|2.629196|4.658013|5.909214|7.684647|0.301642|0.301706|0.500000| |5.005662|5.887490|8.510823|17.712836|8.536084|11.935237|5.766238|4.232211|3.420831|5.840012|5.923331|6.008613|0.119845|0.114366|0.160782|0.500000| |3.503603|4.090390|5.478331|8.559556|17.700066|12.188184|5.625693|5.069207|4.312910|4.808452|5.013605|4.736179|0.083592|0.089806|0.105523|0.205184|0.500000| |4.102648|5.204662|7.191522|8.686370|17.696902|11.905698|7.147020|6.835731|5.608506|6.690164|6.746458|6.178379|0.094400|0.107864|0.116280|0.170452|0.291824|0.500000| |3.431946|4.600061|6.219587|6.182016|5.634794|12.490628|17.581407|9.154498|6.026179|8.883244|8.611798|6.405030|0.088501|0.084548|0.091677|0.141400|0.127365|0.142726|0.500000| |2.422797|2.937851|3.411836|3.412800|4.072899|5.755935|5.128964|8.493976|18.026598|4.169843|5.199907|4.234188|0.061381|0.065619|0.064812|0.080731|0.102436|0.127354|0.126816|0.500000| |6.819541|9.031494|6.105548|4.138286|3.530957|4.962468|4.243606|3.661059|3.182567|6.350419|12.855008|26.101082|0.183598|0.182180|0.138585|0.101006|0.082265|0.103941|0.108008|0.078040|0.500000| 508.751689 -2515.746783 904.056973 -69.847563 -1172.785684 663.543451 -509.242233 2.000964 40677FFFFFFFFFFE 41B515CC5BFFFFFC 4150109BB3CF3CF1 40BD5EFFFFFFFFFC C02BFFFFFFFFFFFF 4166F4E01FFFFFFF