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0.8939 0.3983 0.1737 0.0724 0.5589 0.8807 2.8491 3.8974 1.8491 9.7926 2.0523 0.7810 7.0861 1.4594 2.1513 4.7987 4.4216 1.8796 13.6976 9.6096 56.0000 9.6659 17.9771 4.3356 68.3678 9.9085 10.5757 12.5498 8.5895 6.4878 3.8064 3.7173 2.2763 9.9062 2.1335 1.7406 1.2359 3.8017 21.4354 16.1205 9.3321 6.2807 5.8952 2.9763 1.8688 1.2634 1.9234 1.3112 7.6023 0.6930 0.7547 4.2539 4.8205 0.9774 69.2295 30.3903 3.7933 35.6746 43.8806 20.0875 14.5332 18.8530 37.9839 13.4122 9.8302 20.9378 20.6376 1.5602 3.6686 1.9809 2.2359 4.3173 1.7169 2.1699 4.0118 1.1174 8.6347 5.5925 3.1712 15.1458 10.2736 7.8984 2.9941 4.6531 1.5542 3.1877 8.2116 8.4270 7.9226 3.9723 17.2946 12.9842 20.0931 5.9577 4.6483 32.5561 3.6532 3.3958 4.3062 3.9308 3.7633 3.2837 3.4326 1.8334 1.6876 6.3538 8.9619 6.6681 16.8604 8.8458 27.8788 3.9615 22.7733 1.6923 35.4017 10.6655 4.9275 20.7727 50.6981 6.7111 13.9011 10.5446 23.8201 602.1899 74.2941 80.8173 47.9165 36.1526 92.4903 99.7551 140.1403 129.3708 151.6203 87.4777 106.4912 101.7545 77.6730 0.7490 0.7040 0.5941 0.7468 0.7162 0.6955 0.4407 0.7334 0.5684 0.2342 0.1219 0.2363 0.2890 0.7489 0.7474 0.2144 0.4951 0.7396 0.6282 0.7141 0.7474 0.0292 0.7496 0.4680 0.3923 0.7457 0.7213 0.5078 0.6787 0.4658 0.3647 0.5908 0.5178 0.2789 0.7470 0.4659 0.5053 0.3860 0.2811 0.7069 0.4818 0.7427 0.3265 0.3792 0.4812 0.7134 0.3503 0.4699 0.4329 0.1884 0.4633 0.7053 0.5653 0.7306 0.3130 0.2913 0.0114 0.5728 0.6133 0.3207 0.2152 0.1148 0.4532 0.2212 0.2038 0.2866 0.4585 0.7443 0.2901 0.8565 0.8263 0.7453 0.8550 0.8346 0.8204 0.6118 0.8462 0.7248 0.3795 0.2173 0.3823 0.4484 0.8564 0.8554 0.3530 0.6623 0.8503 0.7716 0.8332 0.8554 0.0567 0.8569 0.6376 0.5635 0.8543 0.8381 0.6736 0.8086 0.6356 0.5345 0.7428 0.6823 0.4361 0.8552 0.6357 0.6713 0.5570 0.4389 0.8283 0.6503 0.8524 0.4923 0.5499 0.6497 0.8328 0.5189 0.6394 0.6042 0.3171 0.6332 0.8272 0.7223 0.8443 0.4768 0.4511 0.0226 0.7284 0.7603 0.4857 0.3542 0.2060 0.6238 0.3623 0.3386 0.4455 0.6288 0.8534 0.4497 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 6 6 6 6 6 6 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 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 998.05889 2193.77573 2513.21445 0.99989 0.01474 0.00330 -0.01488 0.99863 0.05017 -0.00255 -0.05022 0.99874 1 0.08678 0.03948 0.03446 1.80825 0.82266 0.71810 97.67 202.20 297.23 381.74 401.25 417.73 455.73 467.58 713.65 723.61 733.23 829.03 944.85 992.06 1048.03 1117.05 1138.60 1175.39 1238.38 1256.97 1297.44 1398.86 1404.62 1439.80 1463.33 1475.69 1504.61 1542.34 1579.14 1605.00 1616.29 1689.93 1720.11 1740.45 1755.92 1766.38 1776.59 1822.43 1863.99 1873.02 1915.86 1984.27 2013.56 2053.38 2106.89 2118.31 2147.53 2167.70 2242.55 2272.57 2285.33 2358.58 2362.59 2364.58 2672.58 2710.13 4609.36 4684.32 4706.25 4717.20 4764.01 4786.05 4797.18 4823.35 4839.00 4874.29 4882.95 4893.02 5381.99 0.230391 0.239494 0.240438 0.196099 -478.227995 -478.218892 -478.217948 -478.262287 1.487137D-04 MUNgauss RevisionA2.1 retrievium 28-Jul-2022 GDB_13 Smiles: CC1C(=C)C=C2C3CC3C3NC123 RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 33.342346 20.984547 16.222106 22.473342 10 6 7 9 1 |36.858105| |12.436814|36.858105| |7.499605|12.390040|36.858105| |5.864172|7.470071|14.406046|36.858105| |5.591522|7.820433|12.874024|7.617007|36.858105| |5.614952|7.876609|8.286766|5.347212|14.378554|36.858105| |4.259450|5.120828|5.044243|3.790059|7.235538|12.801919|36.858105| |4.265836|4.520411|4.207187|3.295331|5.336005|7.568403|12.611126|36.858105| |4.313348|4.922513|4.254074|3.285212|5.129381|7.922219|12.561439|12.781453|36.858105| |5.707013|6.814918|4.981993|3.728355|5.326491|7.922260|7.772728|7.402085|12.597256|36.858105| |5.197979|7.335648|5.377936|4.035227|5.457649|7.559383|6.415563|5.171102|7.644538|13.166627|53.358707| |7.457564|12.498614|8.035771|5.216286|8.194056|12.786709|7.834755|6.262852|7.884630|12.869560|17.896785|36.858105| |17.566434|8.787119|6.775349|6.222111|4.816654|4.505057|3.510994|3.481679|3.476005|4.337171|5.683585|5.459425|0.500000| |17.547419|8.785156|5.466714|4.486191|4.472872|4.804472|3.939708|4.093001|4.303797|5.983361|7.142660|6.700535|0.301131|0.500000| |17.547449|8.771655|6.865405|5.365349|5.840959|5.871957|4.597063|4.884544|4.534996|5.536348|6.349077|6.816848|0.301714|0.300777|0.500000| |8.858370|17.595982|8.766706|6.706094|5.865642|5.891166|4.228621|3.733077|4.217475|5.838342|9.742253|8.875917|0.211783|0.212532|0.173104|0.500000| |5.818050|6.771942|9.075047|17.704731|5.479395|4.337263|3.243710|2.912071|2.945534|3.416980|5.055738|4.570226|0.189901|0.126810|0.139476|0.189127|0.500000| |4.525961|5.399024|9.085074|17.703115|6.863496|4.728191|3.522548|3.054470|2.981052|3.230770|4.701959|4.290786|0.132021|0.100883|0.121919|0.136671|0.288986|0.500000| |4.429357|5.510433|8.456006|6.667953|17.727060|8.859532|6.154016|4.726022|4.317623|4.209023|5.792569|5.653377|0.111754|0.101438|0.131832|0.124661|0.134865|0.194932|0.500000| |3.476678|4.129732|4.280668|3.396509|6.072124|8.498302|17.724736|8.524777|8.376994|5.630292|7.041995|5.687229|0.082799|0.089876|0.102797|0.099148|0.081017|0.090731|0.159652|0.500000| |3.469581|3.603890|3.451757|2.826154|4.288063|5.511431|8.602363|17.705379|8.644367|5.428420|5.621106|4.652171|0.081646|0.093644|0.109144|0.085689|0.070142|0.074412|0.111855|0.210697|0.500000| |5.013349|4.908145|4.499669|3.517399|5.457033|7.122415|8.540665|17.706484|8.566569|6.891645|6.525434|6.276242|0.111318|0.131667|0.172384|0.108964|0.086689|0.089480|0.132808|0.171204|0.292757|0.500000| |3.523515|3.950524|3.487225|2.810035|4.086931|5.695343|8.422501|8.589669|17.685980|8.539701|8.661923|5.726540|0.081688|0.099705|0.101059|0.098872|0.071099|0.071936|0.099796|0.201327|0.211457|0.171034|0.500000| |5.693759|5.935691|4.254255|3.343738|4.282597|5.649788|5.585920|6.041189|8.464291|17.705207|12.048292|8.389105|0.120855|0.185467|0.151042|0.148544|0.088011|0.080514|0.097559|0.121307|0.132167|0.168612|0.191353|0.500000| |4.218946|5.753378|4.854056|3.746617|5.313292|7.377616|6.867223|5.051905|7.588879|9.280536|25.856306|9.236847|0.098042|0.115388|0.109277|0.155752|0.094283|0.092190|0.119309|0.164557|0.115602|0.123362|0.189314|0.181949|0.500000| 478.176517 -2514.536441 926.460556 -68.502648 -1178.402015 699.943630 -478.458386 2.000589 408ABFFFFFFFFFFC 419998B953FFFFFD 41330C721ACA6B27 40FA21AFFFFFFFFF C008000000000001 41878BDD8FFFFFFF