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35.8929 27.3421 8.1730 25.1923 4.1720 0.5414 0.9077 6.2757 1.2234 0.3495 0.6541 0.2780 1.0824 2.2802 3.4567 0.9104 2.4068 1.1675 5.3786 4.8005 0.7106 3.2657 1.2412 2.8221 4.2512 4.2129 4.1972 6.4988 5.7370 1.4162 1.3825 0.9686 3.3209 3.5861 1.6664 7.4893 1.9024 4.3692 3.8546 4.7179 2.5493 4.0112 9.2068 1.7521 6.0190 4.4941 3.1621 4.8459 2.2361 8.9942 1.8751 34.2397 2.2445 10.6068 4.7648 7.3666 6.4351 2.9743 0.9281 3.1139 13.7299 19.9962 8.3765 4.0601 20.2724 9.4290 17.1037 11.3022 2.6282 41.3382 20.4685 48.0012 62.6381 72.7100 14.2773 101.1300 77.9122 113.8940 90.6310 46.5219 134.8087 39.4272 76.2239 56.8318 37.0300 31.8383 120.7819 88.3473 129.5134 0.6756 0.7382 0.7500 0.6660 0.4183 0.6915 0.7336 0.5865 0.7475 0.7065 0.5122 0.4518 0.6378 0.1417 0.1470 0.7345 0.1282 0.6062 0.3560 0.2522 0.6935 0.6571 0.2427 0.1651 0.6816 0.7476 0.3212 0.2419 0.5931 0.5094 0.5862 0.6184 0.2727 0.7069 0.4152 0.7126 0.7000 0.6773 0.6537 0.5030 0.7487 0.7311 0.4673 0.7479 0.7486 0.5543 0.4499 0.7311 0.6522 0.6514 0.7499 0.6861 0.5964 0.7498 0.5997 0.3376 0.7466 0.7476 0.7494 0.7466 0.6699 0.7400 0.7418 0.4963 0.1735 0.3035 0.1867 0.1558 0.3997 0.2521 0.4317 0.0880 0.0717 0.0700 0.2431 0.5125 0.5898 0.7499 0.6204 0.7368 0.6331 0.1342 0.5873 0.2973 0.8064 0.8494 0.8571 0.7995 0.5898 0.8176 0.8464 0.7394 0.8555 0.8280 0.6774 0.6224 0.7788 0.2482 0.2563 0.8469 0.2273 0.7548 0.5250 0.4028 0.8190 0.7931 0.3905 0.2834 0.8106 0.8556 0.4862 0.3895 0.7446 0.6750 0.7391 0.7642 0.4285 0.8283 0.5868 0.8322 0.8235 0.8076 0.7906 0.6693 0.8563 0.8447 0.6370 0.8558 0.8562 0.7133 0.6206 0.8447 0.7895 0.7889 0.8571 0.8138 0.7472 0.8570 0.7498 0.5048 0.8549 0.8556 0.8567 0.8549 0.8023 0.8506 0.8518 0.6634 0.2957 0.4656 0.3147 0.2695 0.5712 0.4027 0.6031 0.1617 0.1338 0.1309 0.3911 0.6777 0.7419 0.8571 0.7657 0.8484 0.7754 0.2366 0.7400 0.4584 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 28 29 30 6 6 6 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 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 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 1.00783 1.00783 1.00783 1366.30322 2801.01766 3766.04887 0.99970 -0.02437 -0.00325 0.02435 0.99968 -0.00737 0.00343 0.00729 0.99997 1 0.06339 0.03092 0.02300 1.32089 0.64432 0.47921 89.24 107.08 139.30 192.16 273.61 307.04 330.08 386.59 405.76 414.88 447.14 477.31 560.40 612.54 668.92 688.12 763.18 869.24 900.42 1007.19 1076.65 1212.39 1229.99 1288.00 1417.36 1429.42 1443.98 1459.15 1538.81 1543.88 1545.80 1597.58 1643.20 1654.08 1691.72 1708.64 1727.10 1750.23 1789.74 1834.64 1847.17 1900.43 1936.43 1998.43 2036.30 2061.45 2078.25 2099.75 2114.25 2175.01 2210.24 2223.22 2245.77 2255.63 2259.30 2301.62 2334.32 2344.92 2349.38 2356.43 2366.13 2367.03 2372.60 2407.15 2696.44 2810.73 4551.80 4572.38 4579.77 4595.80 4604.75 4606.01 4625.27 4627.35 4661.99 4684.27 4694.90 4715.06 4736.66 4745.53 4756.71 4788.56 4895.80 5467.64 0.290208 0.302319 0.303263 0.252162 -497.704872 -497.692762 -497.691818 -497.742919 1.713936D-04 MUNgauss RevisionA2.1 retrievium 13-Feb-2023 GDB_13 Smiles: CCC1=NNCC(C)C(C1)C=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 39.674239 27.225463 13.969361 24.710800 7 6 7 5 2 |36.858105| |12.498631|36.858105| |7.422725|12.602021|36.858105| |6.839560|7.984933|15.172080|53.358707| |4.552330|5.192699|8.426510|18.506090|53.358707| |3.836068|4.407574|6.496574|10.807095|17.777006|36.858105| |3.389569|4.140190|5.889936|7.927316|10.316798|12.442408|36.858105| |2.800756|3.264211|4.148036|5.640062|6.781853|7.639843|12.429807|36.858105| |3.862959|5.201507|7.373212|8.092855|8.424307|7.424966|12.343069|7.479363|36.858105| |4.832340|7.400554|12.585097|10.564952|9.463230|6.321904|7.431768|4.852658|12.317957|36.858105| |3.101601|4.027368|4.948703|5.611774|5.851902|4.895550|7.568477|6.300982|12.616119|7.683322|36.858105| |2.815978|3.557665|4.008182|4.608854|4.642540|3.863302|5.307619|5.158597|7.567641|5.442445|14.447643|36.858105| |17.586111|8.797184|6.701900|9.351962|6.347190|4.082664|3.473029|2.926059|3.835078|4.465325|3.027066|2.767133|0.500000| |17.590951|8.800868|6.706752|9.411468|6.363973|3.727162|3.226117|2.648729|3.531185|4.470607|2.869965|2.571355|0.302816|0.500000| |17.544618|8.848267|5.461405|6.723724|4.931909|3.177322|2.904659|2.474897|3.329303|4.033149|2.795849|2.610813|0.300725|0.300768|0.500000| |8.836387|17.485576|8.995100|8.369727|6.072832|4.142272|4.076720|3.334951|5.397918|6.845322|4.272214|3.941147|0.210002|0.172893|0.213882|0.500000| |8.839224|17.491020|9.007122|8.415185|6.089135|3.776077|3.695704|2.943685|4.641127|6.862020|3.863874|3.432412|0.172884|0.210215|0.213885|0.305678|0.500000| |4.226796|4.433262|6.267476|13.542925|25.979400|9.484301|5.747768|4.274789|4.707304|5.131804|3.527058|2.907109|0.122850|0.125221|0.094643|0.106246|0.107789|0.500000| |3.241482|3.562703|4.828146|7.998941|12.640804|17.556893|8.947092|7.181540|5.475071|4.760077|4.103814|3.348930|0.095953|0.089414|0.076359|0.093362|0.087375|0.244495|0.500000| |4.090488|4.555055|6.271917|10.285724|12.303290|17.465489|8.814244|6.967912|6.700759|5.614024|4.486510|3.751101|0.127321|0.106805|0.093908|0.122937|0.104335|0.210685|0.302184|0.500000| |3.087269|3.735154|5.204881|7.059970|9.586224|8.991337|17.500496|8.884073|8.909541|6.808686|7.046699|4.853876|0.085827|0.083803|0.074244|0.099647|0.096549|0.153465|0.218554|0.174597|0.500000| |2.878219|3.307547|4.060900|5.505545|6.223952|6.869127|8.763802|17.521349|6.762474|4.499578|5.557198|4.974537|0.085353|0.074246|0.070989|0.096322|0.081245|0.111056|0.173838|0.206249|0.173157|0.500000| |2.544439|2.988072|3.668475|4.811256|5.559927|5.516352|8.737617|17.595083|6.803275|4.475156|7.080192|6.032339|0.072641|0.066799|0.063551|0.085847|0.076703|0.098495|0.145261|0.141124|0.211779|0.302179|0.500000| |2.557923|2.886150|3.614422|5.137219|6.401185|7.050892|8.778131|17.539367|5.454169|4.030832|4.763186|4.035614|0.074584|0.068413|0.062987|0.080398|0.072883|0.118086|0.220284|0.174436|0.212715|0.301594|0.301936|0.500000| |4.085077|5.431854|6.986549|7.714461|7.405885|6.700245|8.844083|6.931388|17.497630|8.841467|8.992920|7.279697|0.116364|0.099769|0.098469|0.169879|0.128004|0.120205|0.139168|0.196860|0.174512|0.205393|0.171487|0.141007|0.500000| |4.679409|7.442386|8.976039|7.882525|6.847512|4.688469|5.488234|4.065115|8.855938|17.574910|7.453923|5.785282|0.116024|0.117628|0.113989|0.206754|0.215976|0.111735|0.104457|0.121928|0.143736|0.107416|0.109267|0.094805|0.206628|0.500000| |4.182847|5.782708|8.989636|9.500609|9.758925|6.022575|7.040568|4.570712|8.813421|17.529043|6.746633|4.739828|0.106801|0.114081|0.098348|0.142154|0.160607|0.148417|0.133127|0.138025|0.211090|0.112364|0.118738|0.109958|0.174024|0.302493|0.500000| |2.837056|3.605479|4.435544|5.189582|5.599736|4.497177|6.743063|5.566613|8.651370|6.765759|17.628698|9.201408|0.076056|0.074782|0.071299|0.102185|0.099164|0.095024|0.108973|0.109897|0.205872|0.129642|0.177245|0.125233|0.172697|0.181688|0.193036|0.500000| |2.914133|3.644721|3.958556|4.558506|4.466249|3.753991|4.868500|4.906599|6.841390|4.997917|9.082415|17.687809|0.080736|0.072485|0.075673|0.116787|0.095369|0.078426|0.089938|0.106082|0.117808|0.142632|0.151545|0.106921|0.217349|0.147515|0.116324|0.173785|0.500000| |2.468918|3.040200|3.340587|3.925673|3.980178|3.239476|4.270840|4.272657|5.448934|4.365761|9.097923|17.709974|0.067012|0.063423|0.064519|0.092098|0.083435|0.070706|0.080504|0.086770|0.114386|0.113113|0.141866|0.097778|0.143411|0.130906|0.111656|0.219886|0.289162|0.500000| 497.623771 -2634.464980 973.649194 -71.662396 -1234.854411 736.859327 -497.995084 2.000746 400FFFFFFFFFFFF4 4182F6EE77FFFFFE 411A62AFF4DE9BD1 409EEFFFFFFFFFFF 3BED83C940000000 41134CA000000000