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0.7264 4.0574 1.4251 2.9058 2.5003 22.3857 16.9680 44.5148 3.4544 55.2565 13.8047 6.6833 72.1934 0.8786 4.6312 29.3896 9.1050 60.0068 2.4929 10.6824 13.2261 1.2405 12.9338 46.2558 7.5637 0.2038 8.7769 1.2571 10.9337 12.0081 3.1542 2.1091 15.7394 5.5355 30.1717 51.2179 33.0597 7.0421 0.3983 3.1257 46.0273 20.7589 1.1492 1.2486 55.5000 16.8590 21.4635 2.7876 2.6692 64.8415 12.3690 46.6174 9.6313 287.4841 108.4269 6.4486 55.4278 30.3633 57.7051 60.8748 60.2803 33.3859 63.1955 47.6338 4.5929 9.4724 2.4113 26.3268 5.4063 1.4656 2.1216 2.7253 3.7038 2.7502 1.0183 3.6985 1.0736 1.2961 3.2154 3.1447 2.4004 5.8615 12.1625 5.6945 3.0981 2.8042 3.6221 4.6337 8.2293 8.0412 7.8811 3.0008 4.9581 1.0397 10.6490 3.2050 3.4721 3.6382 3.8189 5.5702 6.9186 5.2419 9.1596 2.3936 2.5442 11.1509 6.7533 0.3666 13.9320 1.0987 0.3495 1.8244 6.7401 2.8328 1.5778 3.7769 61.3481 7.3523 1.3036 6.8134 4.4417 7.1855 47.9254 156.1103 62.6709 17.1390 93.6852 21.1912 195.2918 158.4796 44.2028 104.7021 159.6412 94.7255 75.4786 75.3150 115.2650 0.7144 0.7496 0.6465 0.7102 0.3515 0.3832 0.6447 0.7078 0.5150 0.5614 0.3472 0.4341 0.7142 0.2906 0.3859 0.7089 0.7010 0.6021 0.1297 0.1896 0.7043 0.2416 0.2080 0.5011 0.4399 0.6144 0.1355 0.7429 0.7492 0.6129 0.6376 0.7094 0.7260 0.2440 0.4816 0.7497 0.6962 0.7282 0.2489 0.3843 0.7470 0.4389 0.7466 0.6955 0.7500 0.6547 0.7499 0.3444 0.4074 0.4620 0.6113 0.7498 0.6910 0.7262 0.2735 0.2710 0.2644 0.4540 0.7250 0.5232 0.1195 0.1339 0.6434 0.7335 0.3120 0.1471 0.7353 0.2885 0.2803 0.8334 0.8569 0.7853 0.8306 0.5202 0.5540 0.7840 0.8289 0.6799 0.7191 0.5155 0.6054 0.8333 0.4504 0.5569 0.8296 0.8242 0.7516 0.2295 0.3187 0.8265 0.3891 0.3443 0.6677 0.6110 0.7611 0.2387 0.8525 0.8566 0.7600 0.7787 0.8300 0.8412 0.3923 0.6501 0.8569 0.8209 0.8427 0.3986 0.5552 0.8552 0.6101 0.8549 0.8204 0.8571 0.7913 0.8571 0.5124 0.5790 0.6320 0.7588 0.8570 0.8172 0.8414 0.4295 0.4264 0.4182 0.6245 0.8406 0.6870 0.2134 0.2362 0.7830 0.8462 0.4756 0.2565 0.8474 0.4478 0.4378 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 6 6 7 6 7 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 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 1.00783 1.00783 1019.43580 2024.40640 2688.30384 0.99993 -0.01173 0.00314 0.01172 0.99993 0.00177 -0.00316 -0.00173 0.99999 1 0.08496 0.04278 0.03222 1.77033 0.89149 0.67133 167.30 209.40 315.98 408.45 512.26 564.67 648.32 702.62 716.13 730.78 814.08 851.28 858.50 909.08 1009.96 1212.88 1251.59 1268.12 1280.50 1327.95 1372.56 1393.71 1435.29 1451.17 1492.63 1496.87 1546.95 1575.44 1611.43 1633.64 1641.21 1698.54 1735.77 1764.62 1780.04 1811.05 1852.28 1895.68 1976.52 1979.66 2010.26 2020.70 2042.24 2114.90 2166.85 2201.06 2226.80 2234.48 2252.29 2282.37 2318.69 2352.71 2364.95 2404.53 2689.12 2715.62 4545.77 4574.30 4649.39 4658.15 4677.07 4720.15 4735.58 4738.45 4817.70 4826.48 4951.61 5421.87 5510.92 0.234550 0.242893 0.243838 0.201200 -511.414720 -511.406377 -511.405432 -511.448070 1.430086D-04 MUNgauss RevisionA2.1 retrievium 06-Jan-2023 GDB_13 Smiles: C=C1N=CNC2C3CC(C3)NC12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 32.975234 23.187219 13.122569 21.568427 11 6 7 8 3 |36.858105| |14.434349|36.858105| |8.003604|13.462277|53.358707| |5.449456|8.253065|20.537697|36.858105| |4.669210|6.832916|10.952503|13.821228|53.358707| |5.319824|7.781535|9.294779|7.989851|17.862965|36.858105| |3.937839|5.003332|6.059240|5.065924|10.244620|12.426398|36.858105| |3.887497|4.521563|5.132078|3.937436|6.810997|7.750819|12.309850|36.858105| |4.333532|5.026177|5.375875|3.951035|6.526682|7.053868|9.043627|12.370985|36.858105| |3.723032|4.567366|5.372605|4.258488|7.646741|7.505292|12.296149|8.988556|12.238272|36.858105| |6.424181|7.519982|6.883442|4.648891|7.106061|7.786573|6.953543|7.789611|13.000173|7.540591|53.358707| |7.570361|12.648926|10.625465|7.147042|10.971487|12.423205|7.594887|6.408037|7.916526|7.132939|17.861849|36.858105| |17.736902|9.156514|9.948530|4.966104|5.529943|4.315687|3.299185|3.230425|3.486418|3.106520|6.419625|5.467855|0.500000| |17.752511|9.123246|7.706707|4.349393|5.476512|4.826824|3.838871|4.042720|4.658084|3.744108|9.766498|6.870549|0.286869|0.500000| |4.349697|5.788090|12.887356|17.666803|12.522458|5.714778|4.144249|3.293778|3.264926|3.568475|5.017759|5.110136|0.116706|0.099194|0.500000| |3.821849|5.114427|8.185488|9.475237|25.992831|9.089101|6.812053|4.581373|4.150065|4.949768|5.791884|5.782452|0.095572|0.093744|0.232088|0.500000| |5.435210|7.306013|8.717826|6.994357|12.443560|17.493654|8.914889|7.433757|5.990590|5.640932|9.202549|8.863118|0.124636|0.137572|0.146187|0.210979|0.500000| |3.326547|4.120196|5.353670|4.668366|9.509926|8.693510|17.552159|8.353158|6.120954|8.339008|6.784762|5.523553|0.080234|0.089043|0.111913|0.204310|0.200244|0.500000| |3.193156|3.599702|4.250417|3.285997|5.563248|5.571436|8.679476|17.572948|8.701852|7.514028|7.657420|4.752637|0.075945|0.092553|0.079084|0.108713|0.150265|0.206531|0.500000| |4.147129|4.654055|5.210147|3.889725|6.410784|7.195459|8.383864|17.584301|8.472922|6.128610|9.828902|6.022107|0.095896|0.121167|0.090415|0.120314|0.230131|0.181291|0.298119|0.500000| |3.804832|4.139340|4.514183|3.261505|5.146345|5.043984|6.136729|8.414461|17.610193|8.340875|12.415936|5.755602|0.087074|0.117523|0.077094|0.093456|0.126091|0.131334|0.208136|0.183653|0.500000| |3.753601|4.687702|5.662536|4.505992|7.861512|6.749854|8.333548|6.096608|8.292310|17.597267|9.172460|7.167946|0.087640|0.102606|0.105419|0.137641|0.138031|0.181224|0.146281|0.131312|0.180612|0.500000| |3.087451|3.628098|4.406949|3.497434|6.072283|5.473386|8.724737|7.591047|8.707878|17.573872|7.524169|5.081229|0.073522|0.087102|0.084687|0.116022|0.124898|0.207091|0.216190|0.147367|0.207668|0.300410|0.500000| |6.272723|6.693472|6.280543|4.124449|5.984833|5.768864|5.300245|5.739188|9.338146|6.288331|25.910072|9.446290|0.129901|0.205597|0.093431|0.101268|0.141072|0.113230|0.127424|0.148525|0.234355|0.171548|0.136336|0.500000| |6.070024|9.172967|9.810538|7.025609|10.702651|9.070899|6.744290|5.307540|6.859308|7.431137|12.357311|17.486862|0.131860|0.152637|0.145036|0.157650|0.176690|0.144384|0.117233|0.131613|0.147140|0.250636|0.146517|0.229314|0.500000| 511.221530 -2674.874974 983.081288 -71.403839 -1251.975995 740.326723 -511.649272 2.000837 3D35C00000000002 41A3D314B0000000 413CD5EF8BA2E8BA 4102D2FFFFFFFFFE 4010000000000000 41B7FF6DE3FFFFFE