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|XX|YY|ZZ|XY|XZ|YZ| 5.3215 1.2665 -6.5880 -1.6381 0.7438 -1.1189

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1.7280 1.7123 1.7041 2.3795 2.4037 13.6607 19.8978 6.3574 6.3518 6.2829 6.6692 6.3054 6.6657 6.9080 6.9090 6.7892 6.9267 7.0533 7.1299 7.4294 7.3338 8.9966 1.0239 0.4449 1.6591 3.1829 0.2638 0.8469 6.5161 6.3544 3.3930 0.2895 0.7139 0.2478 1.5631 30.9334 74.2848 17.6127 1.9705 17.9369 56.4557 45.8029 11.2907 32.9573 4.2196 3.0431 0.5812 5.8526 10.7270 1.7754 4.3246 2.9067 11.7599 0.9650 0.8300 2.5541 5.2214 10.7269 1.1876 63.8949 7.6460 55.3627 4.7758 1.2997 23.0973 9.7889 35.7530 7.5221 5.1560 38.5671 8.0794 5.7378 1.5679 0.7449 0.7141 3.1941 14.1665 3.2420 0.6924 63.1452 9.1205 208.3558 45.7863 71.6456 35.9155 43.9144 27.5349 21.5217 13.2259 62.8560 4.1285 53.6207 25.1037 13.8170 32.2291 43.0796 7.6852 2.2131 1.1517 0.5275 0.5863 0.1291 0.2461 0.4724 1.9000 0.5147 3.4287 0.8553 3.9453 1.0981 0.9748 1.0519 1.6425 3.5679 1.8448 4.7800 10.8357 10.4511 14.1370 12.2228 6.0987 10.3090 0.7904 2.2419 1.8603 11.1622 1.2359 0.6413 8.4712 5.3902 3.1630 10.0059 1.7153 1.3452 6.5139 14.6877 2.1454 9.2769 8.2923 1.3377 1.3718 5.5306 17.9489 1.3950 4.7125 1.8910 3.2262 19.3754 25.8411 5.7982 32.1136 9.7072 9.2602 5.4423 2.1904 10.0748 29.5099 109.5084 180.9305 49.9726 120.3757 152.4738 100.4472 25.8937 75.9188 120.7178 42.2771 55.7090 93.0219 83.4709 198.0433 54.1415 0.7090 0.7383 0.5861 0.7486 0.6765 0.7326 0.7096 0.7439 0.2402 0.3173 0.7308 0.7499 0.4067 0.5689 0.4798 0.7465 0.7046 0.5623 0.3963 0.6703 0.0684 0.7446 0.1789 0.4051 0.5302 0.7280 0.6294 0.7452 0.4667 0.7400 0.6059 0.4580 0.5452 0.7375 0.6260 0.6072 0.2730 0.1995 0.5666 0.6430 0.7404 0.7383 0.5267 0.3326 0.5964 0.3714 0.6883 0.7153 0.7499 0.4711 0.5938 0.7500 0.7401 0.5157 0.7299 0.7496 0.6667 0.7337 0.2037 0.1989 0.1875 0.1158 0.0702 0.7500 0.0384 0.5072 0.6662 0.4653 0.3619 0.3605 0.6864 0.7033 0.6138 0.1639 0.1746 0.8297 0.8494 0.7390 0.8562 0.8070 0.8457 0.8301 0.8531 0.3874 0.4817 0.8444 0.8571 0.5782 0.7252 0.6485 0.8549 0.8267 0.7198 0.5677 0.8026 0.1281 0.8536 0.3035 0.5766 0.6930 0.8426 0.7726 0.8540 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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 24 25 26 27 6 6 6 6 7 7 6 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 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

893.26081 3271.95441 3608.90389 0.99997 0.00628 0.00380 -0.00619 0.99969 -0.02413 -0.00395 0.02410 0.99970 1 0.09696 0.02647 0.02400 2.02040 0.55158 0.50008 64.50 84.44 136.79 142.95 261.22 302.35 342.27 391.42 496.32 518.49 558.59 601.77 624.71 691.72 807.19 810.75 850.90 936.00 984.24 1078.88 1125.54 1251.72 1289.90 1419.62 1422.69 1450.20 1490.62 1514.92 1539.27 1557.96 1573.58 1610.09 1624.91 1646.68 1741.24 1799.41 1810.24 1825.11 1865.06 1894.95 1930.44 1987.63 2000.00 2043.62 2178.67 2186.95 2208.77 2247.45 2253.68 2265.12 2336.30 2339.24 2348.11 2359.19 2367.56 2374.34 2407.67 2439.12 2736.86 2806.64 4568.79 4587.08 4607.64 4608.10 4622.34 4630.59 4696.81 4706.87 4713.77 4720.46 4741.70 4802.49 4835.79 4839.91 5419.82 0.251855 0.263324 0.264269 0.213815 -512.533001 -512.521531 -512.520587 -512.571040 1.692202D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1(C)CN1NC1=NCC=CC1 RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 41.791984 20.764026 15.235332

23.645699 10 6 7 7 3

|36.858105| |12.572488|36.858105| |7.494882|12.594899|36.858105| |7.363464|12.823279|7.341244|36.858105| |7.383782|13.118502|7.698452|13.254604|53.358707| |6.476728|7.699763|5.158703|7.923971|18.590191|53.358707| |5.457853|5.815057|4.519460|5.223959|10.907579|18.666341|36.858105| |5.118451|5.629401|4.909994|4.661691|9.647446|11.252348|15.223337|53.358707| |3.888144|4.017433|3.762651|3.446031|6.280037|7.124538|8.122301|17.963364|36.858105| |3.372556|3.330126|3.023242|2.993417|5.162850|6.245697|6.881048|10.353026|12.679559|36.858105| |3.466040|3.362916|2.916278|3.128130|5.318294|6.954823|7.619625|9.081963|7.711528|14.477391|36.858105| |4.239787|4.160117|3.365159|3.982100|7.002442|10.784178|12.562479|10.461076|6.564588|7.749478|12.696421|36.858105| |17.558390|8.870486|6.760277|5.555770|8.644745|8.177638|5.835597|7.957099|4.517689|3.831776|3.824422|4.497566|0.500000| |17.576572|8.729883|5.454355|6.987188|9.194194|9.435687|5.589551|6.520649|3.701525|3.380446|3.638845|4.643763|0.301104|0.500000| |17.552873|8.896988|6.887869|6.110428|7.507017|6.521826|4.165215|5.475286|3.248363|2.865583|2.918354|3.430869|0.301239|0.303135|0.500000| |6.759083|8.839692|17.528312|6.132047|7.682445|5.667637|3.680108|5.300930|3.154500|2.626599|2.552971|2.900716|0.164990|0.139338|0.203212|0.500000| |5.487015|8.874421|17.595603|7.014508|10.049419|6.601156|4.228739|6.284342|3.588212|2.880607|2.768916|3.176528|0.139667|0.122765|0.140602|0.300195|0.500000| |6.829344|8.890126|17.559091|5.530666|8.853705|6.602706|4.664910|7.463816|4.290407|3.310462|3.087526|3.447480|0.201198|0.139159|0.170799|0.300050|0.301907|0.500000| |5.409396|8.467522|6.711779|17.691115|12.115921|7.978507|4.262328|5.406726|3.061273|2.663355|2.744880|3.370576|0.121528|0.140715|0.136134|0.163522|0.204241|0.138804|0.500000| |6.951015|8.660700|5.424298|17.642135|12.000768|10.083421|4.874718|5.628122|3.161555|2.864088|3.085138|3.999278|0.143493|0.214542|0.164611|0.136175|0.140515|0.122494|0.292737|0.500000| |6.815262|6.985436|4.590104|7.553364|12.752594|25.921348|9.480211|8.426898|4.411719|4.134251|4.806169|7.546137|0.166983|0.235709|0.140535|0.108480|0.116836|0.118427|0.152002|0.233392|0.500000| |3.909178|3.899219|3.803461|3.224291|5.658829|6.068840|6.209045|12.616927|17.511239|8.957269|5.968949|5.159604|0.131591|0.100640|0.092497|0.089937|0.098371|0.125718|0.079889|0.082090|0.108319|0.500000| |3.352511|3.605774|3.516056|3.188078|5.707654|6.161717|6.285818|12.594241|17.507198|8.948116|6.013735|5.235664|0.104436|0.088160|0.079764|0.082222|0.096827|0.110472|0.081118|0.080421|0.105531|0.306054|0.500000| |2.890168|2.838160|2.648811|2.568556|4.277256|4.959902|4.957314|7.481121|8.614733|17.681241|9.147117|5.526619|0.090745|0.080080|0.070075|0.065121|0.070535|0.080767|0.064587|0.068538|0.093269|0.209520|0.207066|0.500000| |3.001919|2.877590|2.520594|2.730971|4.445236|5.637697|5.466746|6.596568|5.507647|9.125301|17.694896|8.610690|0.090564|0.088673|0.071976|0.062527|0.066754|0.073388|0.067456|0.076145|0.112848|0.129109|0.129667|0.218428|0.500000| |3.694024|3.774141|3.081019|3.854396|6.556124|9.888441|8.955143|8.211040|5.236536|6.016715|8.885659|17.521939|0.104344|0.112825|0.085133|0.074392|0.082970|0.085651|0.092815|0.109114|0.194160|0.116026|0.127396|0.129614|0.204951|0.500000| |4.518612|4.130871|3.260942|3.954688|6.526699|9.769648|8.906211|8.162319|5.170557|5.972887|8.906991|17.479171|0.131820|0.146261|0.101725|0.079820|0.083688|0.091693|0.091514|0.115226|0.224507|0.123660|0.116154|0.129013|0.207386|0.304673|0.500000| 512.325583 -2636.979396 963.699393 -72.032763 -1232.987183 720.202324 -512.784860 2.000896 4037FFFFFFFFFFEE 419553D0EFFFFFFD 412E551266666662 40DF8E3FFFFFFFFF C008000000000001 41914095DC000000