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10.13099 2.0835 1.2350 -1.8507 3.0481 |XX|YY|ZZ|XY|XZ|YZ| -73.5322 -81.5199 -96.5938 -0.4244 -9.4762 -4.5157

|XX|YY|ZZ|XY|XZ|YZ| 10.3498 2.3621 -12.7118 -0.4244 -9.4762 -4.5157

|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| 34.4787 14.6148 -12.3072 -5.7925 -7.3176 9.2832 7.3238 -3.0041 2.8016 -5.0407

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12.1881 2.9119 2.2823 0.6738 0.1071 5.4567 17.3808 25.5086 2.5126 5.6195 34.4565 4.8330 6.1043 20.4914 15.0999 23.8412 12.9880 4.9331 2.5626 9.3165 10.8023 48.4986 133.3309 21.1784 13.9398 19.5692 10.2983 3.9645 9.8906 34.5291 3.2882 5.9294 29.7331 28.5670 0.6681 5.8328 18.7540 4.1419 4.4657 3.8886 2.7266 2.8751 2.6292 1.4341 5.0859 3.4735 0.1882 5.6094 1.0179 4.3774 1.6957 1.3904 8.6446 3.7237 9.0821 3.2696 0.7247 0.7012 6.1237 8.0779 2.7772 3.3964 0.7371 7.0908 0.8518 3.0977 4.1479 0.1259 27.0258 2.5811 5.5782 3.9297 1.9930 7.5979 11.9513 1.9735 20.2667 5.6877 2.6984 15.0991 6.4138 4.3369 7.6404 4.8835 2.3667 5.0880 0.2190 49.5017 17.8892 16.6065 3.6703 97.7933 103.9800 38.9656 107.7422 64.7648 253.5599 70.4069 132.5388 79.9221 0.7358 0.7475 0.7032 0.7419 0.7364 0.6622 0.6242 0.3355 0.3106 0.6698 0.2455 0.3565 0.7100 0.4720 0.6743 0.3617 0.7460 0.1404 0.1099 0.5745 0.5306 0.4073 0.3607 0.6883 0.6693 0.4819 0.2576 0.7499 0.4860 0.6052 0.3172 0.1058 0.6263 0.6540 0.2678 0.6367 0.7462 0.6040 0.1227 0.2738 0.6973 0.3437 0.4555 0.5629 0.2130 0.7400 0.3952 0.3870 0.3520 0.7441 0.0950 0.6859 0.7472 0.6785 0.3366 0.2997 0.6841 0.6482 0.5872 0.1186 0.6873 0.1682 0.2496 0.8478 0.8555 0.8257 0.8518 0.8482 0.7967 0.7686 0.5024 0.4740 0.8022 0.3942 0.5256 0.8304 0.6413 0.8055 0.5313 0.8545 0.2462 0.1980 0.7298 0.6933 0.5788 0.5302 0.8154 0.8019 0.6504 0.4096 0.8571 0.6541 0.7540 0.4816 0.1914 0.7702 0.7908 0.4224 0.7780 0.8547 0.7531 0.2187 0.4299 0.8216 0.5116 0.6259 0.7203 0.3512 0.8506 0.5665 0.5581 0.5208 0.8533 0.1735 0.8137 0.8553 0.8084 0.5037 0.4612 0.8124 0.7865 0.7400 0.2121 0.8147 0.2879 0.3995

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 6 6 6 7 6 1 16 6 1 6 6 7 7 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 1.00783 31.97207 12.00000 1.00783 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1305.42028 4105.76744 4178.91629 0.99986 -0.00825 -0.01486 0.00262 0.93878 -0.34450 0.01679 0.34441 0.93867 1 0.06635 0.02110 0.02073 1.38250 0.43956 0.43187 57.65 106.54 156.98 230.19 314.80 394.51 416.61 498.97 570.08 676.54 758.53 787.25 852.86 886.46 913.24 994.69 1081.83 1097.73 1143.16 1163.73 1212.08 1232.66 1344.63 1350.87 1389.80 1403.47 1471.53 1513.48 1527.23 1542.78 1580.62 1612.73 1646.70 1662.06 1683.63 1726.07 1752.11 1781.30 1787.65 1905.81 1932.24 1971.37 2010.13 2012.69 2077.41 2133.16 2176.54 2278.19 2360.78 2381.49 2528.85 2578.00 2585.81 2669.78 4586.92 4698.47 4830.98 4846.47 4861.04 4879.77 4942.55 4985.80 5486.69 0.190079 0.200219 0.201163 0.152848 -944.510345 -944.500206 -944.499261 -944.547576 1.620493D-04 MUNgauss RevisionA2.1 retrievium 27-Apr-2021 DUDE c1ccc2c(c1)N[C@H](S2)[C@@H]3C=CN=N3 C39570020 RHF 6-31G(d) (6D,10F) C1 203.051719 |X|Y|Z| 21.090867 20.163106 44.165611

26.581452 14 6 7 16 10 3 1

|36.858105| |13.769686|36.858105| |7.932390|13.701319|36.858105| |6.933367|7.991608|13.837204|36.858105| |7.982840|6.879687|7.909743|13.727792|36.858105| |13.712764|7.895955|6.823145|7.943192|13.790426|36.858105| |5.134684|4.577549|5.248971|8.140942|13.619067|7.699897|53.358707| |4.011457|3.926611|4.834063|7.392010|7.981999|5.147481|17.845381|36.858105| |3.418580|3.346663|4.008078|5.601868|5.951458|4.255762|12.446848|17.611808|0.500000| |4.226573|4.665068|6.727262|10.751423|7.286860|4.839266|9.870628|10.387218|0.221531|388.023441| |3.430011|3.346856|3.943939|5.314356|5.656760|4.219436|10.381169|12.365601|0.248766|47.764875|36.858105| |3.191092|3.010359|3.390052|4.391981|5.013324|3.982865|9.609942|8.929540|0.216970|35.962718|17.470657|0.500000| |2.803343|2.835722|3.358599|4.207441|4.099207|3.243027|6.723295|7.371964|0.188081|40.919815|12.751282|0.247752|36.858105| |2.742446|2.816821|3.310825|3.951715|3.749367|3.074218|5.667244|5.511211|0.133982|35.552673|8.505927|0.180423|14.446930|36.858105| |3.202052|3.251651|3.770044|4.493098|4.357373|3.607727|6.294921|5.617760|0.126194|35.937928|8.613524|0.184169|8.444383|13.316874|53.358707| |3.757875|3.677345|4.256939|5.458744|5.718679|4.502931|8.703237|7.631506|0.155867|41.612088|13.051353|0.258047|8.225543|8.722361|21.174464|53.358707| |17.717637|8.930969|5.643842|4.983286|5.672115|8.936246|5.642324|3.321905|0.080894|24.273340|2.939917|0.077751|2.452752|2.416837|3.810739|4.377738|0.500000| |8.913975|17.727068|8.908382|5.671895|4.956238|5.627455|4.952339|3.238473|0.078755|27.286862|2.849165|0.071936|2.492661|2.509850|3.893299|4.258637|0.215127|0.500000| |5.638785|8.877116|17.721874|8.925553|5.631369|4.926451|5.795248|4.222694|0.100558|44.497211|3.565003|0.084722|3.204320|3.214190|4.840483|5.193259|0.124012|0.214259|0.500000| |8.873913|5.623541|4.925548|5.641985|8.909388|17.710616|9.423617|4.598619|0.109809|28.530717|3.935665|0.108681|3.027592|2.851564|4.515244|5.623218|0.214949|0.123810|0.107064|0.500000| |4.718965|4.034879|4.348770|6.003429|9.402441|7.088937|25.972127|9.207567|0.203062|38.475750|7.387152|0.220455|4.707803|4.025581|6.215114|8.765546|0.110723|0.091464|0.100144|0.203225|0.500000| |2.514808|2.549452|2.997627|3.681410|3.576682|2.880102|5.882018|6.263184|0.183503|36.311957|8.299362|0.194619|17.788029|8.843160|7.853016|7.720382|0.061741|0.062958|0.080547|0.075418|0.113917|0.500000| |2.433967|2.528487|2.937100|3.358404|3.142909|2.657790|4.612228|4.269988|0.108204|29.496045|5.771753|0.134125|8.757149|17.804433|12.001066|8.206059|0.060413|0.063853|0.081143|0.068800|0.091219|0.197067|0.500000| 943.943413 -4142.256272 1394.292344 -100.093575 -1904.114090 959.413662 -944.700428 2.000802 4074BFFFFFFFFFFE 42222A1083940000 41B5EF2C17A439F6 41066C4FFFFFFFFE 4010000000000000 4249C1559EC0FFFC