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|XX|YY|ZZ|XY|XZ|YZ| 0.4492 4.3890 -4.8383 7.1045 -6.9405 -1.7621

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5.8802 9.9414 4.0364 10.9210 10.2543 7.1025 16.9304 8.5790 30.8068 18.5272 92.5748 47.3221 38.8963 2.7540 49.6393 46.2125 36.0763 17.1621 20.5917 1.9272 1.1382 14.0173 13.1067 7.0404 1.6146 89.6235 5.2191 71.9775 68.6627 29.3370 40.0162 49.8526 34.3364 34.2716 28.7207 14.3237 85.4524 14.9682 1.8742 5.7254 4.9664 2.4919 0.3006 0.6665 1.6525 0.4550 1.2585 4.0655 12.0329 9.1713 5.7540 3.0438 7.9621 5.4969 9.0608 4.7718 2.4562 35.1203 1.8256 10.2493 10.7399 14.9134 4.6847 4.9046 3.6374 12.3207 3.0146 3.1882 2.4400 11.8839 6.1737 2.9658 11.2072 24.2874 8.6890 14.1380 8.1578 3.7302 3.0103 5.6294 1.7650 4.9043 8.2291 16.3473 15.0801 12.9371 10.5260 114.1651 892.4075 697.9885 152.2999 82.8126 83.9296 129.6118 85.1348 48.2584 38.4359 70.9293 111.0699 16.9119 193.2489 0.7486 0.6468 0.7414 0.5312 0.4707 0.6897 0.6255 0.6161 0.6145 0.5576 0.7118 0.7212 0.1495 0.5041 0.3577 0.2354 0.6897 0.6549 0.7418 0.7486 0.7220 0.5150 0.5722 0.4193 0.7282 0.6093 0.7498 0.2925 0.7399 0.7328 0.7117 0.1479 0.6844 0.7498 0.4428 0.6281 0.5085 0.7494 0.7333 0.7361 0.5170 0.6768 0.4512 0.3146 0.7341 0.7481 0.6742 0.7325 0.7498 0.2578 0.2972 0.3027 0.3516 0.1084 0.0367 0.2799 0.3538 0.7465 0.5671 0.7238 0.2860 0.2647 0.3140 0.8563 0.7855 0.8515 0.6938 0.6401 0.8164 0.7696 0.7624 0.7613 0.7160 0.8316 0.8380 0.2602 0.6703 0.5270 0.3811 0.8163 0.7915 0.8518 0.8562 0.8386 0.6798 0.7279 0.5908 0.8427 0.7572 0.8570 0.4527 0.8505 0.8458 0.8316 0.2577 0.8126 0.8570 0.6138 0.7716 0.6742 0.8567 0.8461 0.8480 0.6816 0.8073 0.6219 0.4786 0.8467 0.8559 0.8054 0.8456 0.8570 0.4099 0.4582 0.4647 0.5203 0.1956 0.0708 0.4374 0.5227 0.8549 0.7238 0.8398 0.4447 0.4187 0.4780

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

1274.13463 1947.22625 2901.03581 0.99997 -0.00178 -0.00691 0.00185 0.99995 0.00991 0.00689 -0.00992 0.99993 1 0.06798 0.04448 0.02986 1.41644 0.92683 0.62210 132.21 173.51 216.62 230.44 326.00 331.67 419.59 427.46 502.14 515.72 670.99 688.87 788.43 825.58 908.69 925.27 1026.29 1083.67 1145.27 1163.20 1193.64 1263.43 1321.83 1364.41 1387.79 1439.79 1556.60 1613.45 1630.27 1675.73 1722.18 1776.68 1791.32 1815.46 1907.09 1952.45 2012.87 2061.89 2103.22 2158.07 2171.51 2186.81 2257.61 2295.61 2317.95 2350.44 2357.14 2367.84 2393.51 2625.13 2723.24 3470.03 4514.94 4577.21 4633.21 4667.33 4697.13 4724.55 4746.40 4754.35 4930.84 5269.58 5499.29 0.203913 0.214086 0.215030 0.168483 -510.203933 -510.193761 -510.192816 -510.239364 1.561228D-04 MUNgauss RevisionA2.1 retrievium 09-Sep-2022 GDB_13 Smiles: CC1C2NN=CC2=C(C#C)N1C RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 32.157061 26.243390 12.568860

21.971720 8 6 7 5 3

|36.858105| |12.465405|36.858105| |7.398910|12.353467|36.858105| |6.440427|7.280551|13.076730|53.358707| |4.781038|5.235702|8.229402|18.532989|53.358707| |4.662152|5.375687|8.162980|11.859994|20.484227|36.858105| |5.922526|8.067870|12.733146|11.433187|11.564108|13.108697|36.858105| |6.009243|8.197318|8.244540|7.681326|7.373925|7.228095|14.357461|36.858105| |4.443880|5.195970|5.129431|5.586595|5.769442|5.616876|7.690617|13.294917|36.858105| |3.573767|3.951857|3.896649|4.511403|4.753933|4.447953|5.313524|7.269412|16.039206|36.858105| |7.545503|12.831659|8.211407|7.181286|6.122398|5.185058|8.488509|13.519131|7.657472|5.322665|53.358707| |6.291390|7.546929|5.140826|5.282673|4.664435|3.839604|5.324949|7.699572|6.515106|5.142191|17.949457|36.858105| |17.585432|8.839715|6.690120|9.243858|6.494510|4.314226|5.026413|4.717521|3.636028|3.019029|7.520081|4.702415|0.500000| |17.561933|8.796672|5.427164|6.429635|5.130333|3.761232|4.679312|5.115557|4.083952|3.396597|9.188449|6.835861|0.301684|0.500000| |17.581350|8.764345|6.760292|8.744630|7.080696|5.205266|6.334747|6.395808|4.901468|3.938368|9.299429|5.787784|0.302447|0.300454|0.500000| |8.874917|17.576375|8.731622|7.999136|5.874489|4.298269|5.852821|5.958192|4.223218|3.373821|12.394229|6.665325|0.212444|0.213867|0.173122|0.500000| |5.523659|8.796521|17.442573|12.251301|9.018087|6.553631|8.876117|6.576829|4.478809|3.523469|9.308318|4.568631|0.145657|0.123665|0.137260|0.225853|0.500000| |5.318781|5.922280|9.103788|25.989798|13.226941|6.436084|6.080862|4.475147|3.424117|2.850485|5.953615|3.367804|0.166479|0.114674|0.140663|0.148103|0.226329|0.500000| |3.795993|4.208225|5.637050|8.094904|12.737371|17.772727|8.365166|5.938253|5.364588|4.543374|5.833018|3.378923|0.098068|0.088877|0.118628|0.097250|0.136692|0.135283|0.500000| |3.022424|3.251105|3.207848|3.838770|4.069107|3.680605|4.137444|5.179849|8.485987|18.019890|5.647081|4.185193|0.072551|0.081198|0.091907|0.079297|0.082126|0.068759|0.107220|0.500000| |4.680059|5.571837|4.346564|4.579822|4.214892|3.541796|4.760608|6.933265|6.927428|5.813482|12.496007|17.610677|0.103724|0.137112|0.125062|0.142215|0.112069|0.082299|0.089459|0.132481|0.500000| |6.578818|6.474602|4.588428|5.051154|4.525427|3.690030|4.853301|6.686306|6.165884|5.110802|12.158634|17.496325|0.133833|0.212541|0.181180|0.153429|0.109718|0.088947|0.091500|0.117881|0.300814|0.500000| |5.979853|7.051092|4.672151|4.897975|4.217844|3.339674|4.433334|5.673098|4.797673|4.001338|12.566251|17.585597|0.130036|0.194463|0.141451|0.201761|0.120249|0.089539|0.081671|0.094735|0.302414|0.300313|0.500000| 509.897533 -2572.815887 932.221222 -70.545289 -1201.242421 690.834572 -510.407849 2.001001 403FFFFFFFFFFFF0 41AA56E51A000001 414399F7E3B88EE3 40A1B40000000001 C028000000000000 41400A19FFFFFFFE