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163.11095 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 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 108.4378 129.7565 139.3819 167.1636 276.9725 334.4374 379.2530 406.8768 472.6757 510.2415 583.5727 608.1782 629.1278 706.3909 768.7696 821.7516 847.6680 912.0682 922.6915 946.1025 976.4059 991.5355 1006.8863 1016.3270 1038.3707 1075.4392 1085.7923 1120.9058 1136.4482 1156.9185 1170.0402 1178.3359 1198.2931 1205.0441 1223.9742 1233.6700 1269.4648 1289.2640 1336.0497 1368.3558 1372.1021 1380.0131 1391.3683 1416.7756 1446.7998 1452.4230 1466.1621 1552.1356 1582.6580 1587.0361 1624.2555 1628.3065 1652.4581 1655.0021 1691.0955 1882.5024 3210.2073 3218.2726 3240.6538 3250.2773 3266.5291 3274.1139 3288.5508 3297.8681 3306.2751 3331.2379 3371.0348 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0.7848 1.7696 3.1522 3.1145 6.8780 21.0438 187.2763 21.8273 3.4826 4.7781 2.2876 21.1525 27.5056 17.1631 2.1353 0.0411 23.8817 1.2779 3.4496 3.4895 2.8527 6.8338 3.3686 15.8160 9.9904 19.3427 14.4049 10.5748 1.9912 22.2723 18.1532 0.9812 8.4722 4.2996 0.7205 3.9408 12.6430 6.2215 5.6491 3.6054 2.2725 17.2661 2.0725 0.2753 0.7865 17.7903 16.5340 93.7907 8.1445 12.6280 0.5366 0.5198 0.0167 155.4476 19.5835 37.2851 75.5417 25.2215 21.7408 21.9402 59.8569 27.0172 78.1262 8.6689 11.4308 20.6411 19.9150 1.0632 0.0399 0.1382 0.3540 0.1788 1.6737 5.7524 1.2036 1.8955 1.5529 1.5271 2.3119 0.5639 6.3764 0.6605 6.5284 3.8793 7.4334 2.4399 14.0048 0.7021 2.0473 5.3881 6.1655 8.3533 4.9687 6.9738 4.5953 14.1251 4.6658 1.1464 3.7618 8.4438 11.9994 9.0457 0.8811 1.5745 1.3275 8.9169 1.4150 0.5210 0.8538 2.5696 3.9521 1.9472 1.0298 2.4504 2.5698 8.4843 3.7818 17.8837 17.6563 6.9347 10.2544 6.0902 12.4623 117.7081 49.0043 31.3560 148.4271 87.5791 40.0655 157.3825 71.5228 143.1656 64.7027 72.7388 113.0260 71.7125 0.5615 0.7420 0.7036 0.6401 0.2817 0.6914 0.2134 0.7162 0.5208 0.7271 0.4100 0.5356 0.7458 0.3895 0.7050 0.4307 0.7345 0.7486 0.5596 0.1217 0.7268 0.6601 0.3822 0.5652 0.1063 0.3512 0.7260 0.6424 0.0946 0.7438 0.7486 0.2907 0.6664 0.5244 0.7496 0.7425 0.7003 0.7161 0.7302 0.6884 0.6735 0.5511 0.7500 0.3736 0.6722 0.4801 0.3973 0.6653 0.2001 0.3251 0.7487 0.7266 0.7496 0.7500 0.6411 0.1623 0.0332 0.2000 0.2087 0.2252 0.6166 0.7077 0.1987 0.4390 0.5138 0.6720 0.5674 0.1467 0.3035 0.7192 0.8519 0.8260 0.7806 0.4396 0.8175 0.3517 0.8346 0.6849 0.8420 0.5816 0.6976 0.8544 0.5606 0.8269 0.6021 0.8470 0.8562 0.7177 0.2171 0.8418 0.7952 0.5530 0.7222 0.1922 0.5198 0.8412 0.7823 0.1729 0.8531 0.8562 0.4505 0.7998 0.6880 0.8569 0.8522 0.8238 0.8346 0.8440 0.8154 0.8049 0.7106 0.8571 0.5440 0.8040 0.6487 0.5686 0.7990 0.3335 0.4907 0.8563 0.8417 0.8569 0.8571 0.7813 0.2793 0.0643 0.3333 0.3453 0.3676 0.7629 0.8289 0.3316 0.6101 0.6788 0.8038 0.7240 0.2558 0.4656 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 6 7 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 12.00000 14.00307 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 727.41893 2705.61834 2757.10786 0.99993 -0.00946 0.00642 0.00964 0.99954 -0.02885 -0.00614 0.02890 0.99956 1 0.11907 0.03201 0.03141 2.48102 0.66703 0.65458 156.02 186.69 200.54 240.51 398.50 481.18 545.66 585.40 680.07 734.12 839.63 875.03 905.17 1016.34 1106.09 1182.32 1219.61 1312.26 1327.55 1361.23 1404.83 1426.60 1448.68 1462.27 1493.98 1547.32 1562.21 1612.73 1635.10 1664.55 1683.43 1695.36 1724.08 1733.79 1761.03 1774.98 1826.48 1854.96 1922.28 1968.76 1974.15 1985.53 2001.87 2038.42 2081.62 2089.71 2109.48 2233.18 2277.09 2283.39 2336.94 2342.77 2377.52 2381.18 2433.11 2708.50 4618.77 4630.38 4662.58 4676.42 4699.81 4710.72 4731.49 4744.90 4756.99 4792.91 4850.17 4866.94 5526.42 0.231938 0.240835 0.241779 0.197696 -511.386953 -511.378056 -511.377112 -511.421195 1.478551D-04 MUNgauss RevisionA2.1 retrievium 04-Jan-2023 GDB_13 Smiles: CC1=NC2C(N1)C21CC2CN1C2 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 17.011098 16.095718 37.304698 21.697119 11 6 7 8 3 |36.858105| |12.737132|36.858105| |7.793544|15.085261|53.358707| |5.240021|8.756189|17.998513|36.858105| |5.165563|8.397813|10.918828|12.625353|36.858105| |7.645655|13.721144|11.531795|8.292932|13.272062|53.358707| |4.521068|6.729521|10.352935|12.751802|12.731276|10.320021|36.858105| |4.464653|5.873544|8.342907|7.028062|6.998605|8.206372|12.375818|36.858105| |3.286828|4.059188|5.904253|5.222788|5.209850|5.826829|8.339921|12.396716|36.858105| |3.093324|3.904873|6.145878|5.895962|5.179951|5.441063|8.428787|8.041993|12.356566|36.858105| |3.360383|4.474777|6.841297|7.560726|7.575898|6.818421|13.036016|8.035579|9.235189|12.730778|53.358707| |3.074216|3.860089|5.451839|5.172761|5.875007|6.044874|8.416333|8.043752|12.360696|9.370905|17.339689|36.858105| |17.637539|8.996643|10.073501|4.800335|4.348110|7.679972|4.041106|4.039375|3.064470|2.956878|4.222859|2.805811|0.500000| |17.533920|8.917756|8.283198|4.545388|4.688252|9.152583|4.312096|4.622203|3.374034|3.040067|4.419461|3.100750|0.300250|0.500000| |17.560266|8.941141|8.197967|4.502108|4.674408|9.417401|3.888391|3.713756|2.869515|2.727758|4.101640|2.778232|0.299049|0.301592|0.500000| |4.237842|6.165742|12.026917|17.742426|8.344268|8.023465|8.566076|5.390144|4.561937|5.665565|9.576319|4.636843|0.112741|0.102563|0.105434|0.500000| |4.178857|5.956519|7.815616|8.308746|17.736471|12.030809|8.501820|5.353012|4.530097|4.622918|9.526929|5.603480|0.099860|0.106649|0.111009|0.195632|0.500000| |7.014476|9.233803|8.378400|5.990587|8.994777|26.005572|6.295289|5.725708|4.144169|3.664296|6.094419|4.321114|0.141719|0.195616|0.183072|0.127366|0.198083|0.500000| |4.685985|5.827457|7.328281|5.713745|6.522430|8.687132|8.625222|17.540512|8.677947|5.700165|8.307772|6.922793|0.113055|0.143145|0.109104|0.123424|0.142497|0.187651|0.500000| |4.762670|5.990832|9.021063|6.591507|5.722775|7.316586|8.659492|17.583686|8.649361|6.902687|8.304788|5.697310|0.125400|0.137187|0.106040|0.144038|0.123260|0.139213|0.300456|0.500000| |2.953782|3.462859|4.938828|4.091931|4.081642|4.872430|5.732106|8.430655|17.599172|8.196950|8.349235|8.198111|0.077481|0.085964|0.072094|0.101751|0.101115|0.098910|0.198822|0.198081|0.500000| |2.632918|3.210648|4.945755|4.564544|4.167353|4.508175|5.873154|5.646382|8.587740|17.602467|12.161794|7.880653|0.070438|0.072068|0.065774|0.128108|0.109191|0.085797|0.123827|0.140098|0.195849|0.500000| |3.233824|4.076684|6.820776|6.308720|4.902931|5.336446|7.623379|7.271767|8.373608|17.587171|11.857200|6.279089|0.088192|0.086862|0.078157|0.174574|0.118244|0.097634|0.143065|0.203848|0.179584|0.297899|0.500000| |3.190674|3.977571|5.310105|4.885091|6.260496|6.640042|7.597833|7.268498|8.371396|6.275835|11.853973|17.572697|0.078925|0.090515|0.081214|0.118208|0.171683|0.138325|0.204435|0.143073|0.179580|0.151242|0.133882|0.500000| |2.619584|3.182437|4.517974|4.162130|4.555395|4.882503|5.868278|5.646110|8.584805|7.876705|12.165808|17.602457|0.067406|0.073246|0.066808|0.109479|0.127049|0.097509|0.140436|0.123690|0.195769|0.230099|0.151232|0.298138|0.500000| 511.270339 -2671.535284 981.344870 -71.402685 -1250.322759 738.703870 -511.618890 2.000682 4084FFFFFFFFFFF3 41A0991A30000001 413824832E8BA2EA 410A5FBFFFFFFFFF 4053000000000002 41B7A09ADFFFFFFF