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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| 116.4350 160.9846 200.5392 236.7460 253.8307 274.9915 310.7112 329.9992 343.3232 364.9763 432.8834 448.7891 487.9010 533.6479 590.1141 611.3257 680.5119 741.9664 768.0756 852.4083 883.9786 903.5565 925.2552 970.9205 981.5485 990.5572 1030.8338 1055.9412 1074.2102 1105.9331 1121.6174 1137.9481 1147.1254 1162.6424 1202.1021 1216.8754 1263.1659 1312.4575 1357.5792 1398.0639 1430.1464 1433.8874 1440.9487 1474.2981 1507.8197 1521.8131 1565.4675 1575.2007 1590.7602 1636.7351 1649.2803 1653.9389 1831.5404 1844.2924 1882.3823 1914.7659 3202.3838 3218.4969 3250.2158 3305.8101 3324.9589 3336.6085 3339.5253 3345.3815 3351.4458 3361.3141 3373.3502 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0.0560 2.6449 1.3801 4.7582 1.1269 7.8141 7.7865 15.2370 3.5088 17.1729 12.6897 1.7679 3.0204 16.5843 1.6264 0.9089 1.5559 0.4021 5.4972 8.1223 3.0946 37.3597 40.8557 125.3322 8.5062 56.2288 14.6876 3.9038 34.7568 5.8798 6.6813 7.1747 22.4575 0.6924 18.2658 1.2054 17.1809 4.7362 1.2777 6.4045 3.6523 4.5814 1.8901 0.8331 1.9869 9.6292 3.3262 20.6081 5.4712 6.1612 3.2349 21.7725 14.9924 51.4496 21.4355 41.8553 30.0826 34.9455 29.0290 28.3659 34.4012 31.2046 5.1079 18.2472 14.2885 19.6218 0.3304 1.0177 1.3476 0.9520 0.3884 1.3707 4.4972 2.5774 2.4386 2.6867 2.8175 4.2593 1.1597 1.2567 4.0388 0.2331 1.9642 4.2853 2.7098 3.6354 8.1566 6.3520 8.8423 2.7469 5.3869 11.6104 2.8146 4.6491 4.4383 6.5490 4.6816 2.6118 7.5420 3.8338 6.4121 9.0114 2.3002 2.0930 3.1223 1.8875 9.8380 2.0249 6.5572 3.9723 5.4644 12.0273 3.3694 9.1989 6.3345 6.5750 18.5353 5.8389 13.4045 9.3853 7.5094 49.1654 43.6618 44.2256 105.1279 122.5674 78.6806 113.6451 19.2996 166.5231 25.1990 67.1014 47.1120 143.6564 67.3571 133.3459 80.5604 0.7260 0.5293 0.6965 0.7324 0.7496 0.4509 0.7356 0.3818 0.6898 0.7494 0.2339 0.7489 0.2079 0.7381 0.5808 0.2235 0.6458 0.7500 0.1647 0.2789 0.2745 0.5205 0.4823 0.7059 0.3549 0.5804 0.6148 0.7495 0.7448 0.3822 0.7490 0.2458 0.7485 0.1247 0.7440 0.6770 0.4869 0.2508 0.6866 0.7462 0.6229 0.7414 0.3934 0.4018 0.6919 0.6037 0.5601 0.1615 0.3286 0.7208 0.7463 0.7500 0.7105 0.2698 0.1810 0.1365 0.0838 0.3033 0.7498 0.3030 0.7371 0.3895 0.4303 0.5716 0.5728 0.0986 0.1641 0.1340 0.7499 0.8413 0.6922 0.8211 0.8455 0.8569 0.6216 0.8477 0.5527 0.8165 0.8567 0.3791 0.8564 0.3442 0.8493 0.7348 0.3654 0.7848 0.8571 0.2828 0.4362 0.4308 0.6846 0.6507 0.8276 0.5239 0.7345 0.7614 0.8568 0.8537 0.5530 0.8565 0.3945 0.8562 0.2218 0.8532 0.8074 0.6550 0.4010 0.8142 0.8546 0.7676 0.8515 0.5647 0.5732 0.8179 0.7529 0.7180 0.2780 0.4947 0.8378 0.8547 0.8571 0.8307 0.4249 0.3065 0.2402 0.1547 0.4655 0.8570 0.4651 0.8486 0.5606 0.6017 0.7274 0.7284 0.1795 0.2820 0.2364 0.8571 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 6 7 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 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 933.90717 2574.01106 2895.03737 0.99997 0.00116 -0.00814 -0.00157 0.99875 -0.04987 0.00807 0.04988 0.99872 1 0.09274 0.03365 0.02992 1.93246 0.70114 0.62339 167.52 231.62 288.53 340.62 365.21 395.65 447.04 474.80 493.97 525.12 622.82 645.71 701.98 767.80 849.04 879.56 979.10 1067.52 1105.09 1226.43 1271.85 1300.02 1331.24 1396.94 1412.23 1425.19 1483.14 1519.26 1545.55 1591.19 1613.76 1637.25 1650.46 1672.78 1729.56 1750.81 1817.41 1888.33 1953.25 2011.50 2057.66 2063.04 2073.20 2121.19 2169.42 2189.55 2252.36 2266.36 2288.75 2354.90 2372.95 2379.65 2635.18 2653.53 2708.33 2754.92 4607.52 4630.70 4676.34 4756.32 4783.87 4800.64 4804.83 4813.26 4821.98 4836.18 4853.50 5342.58 5463.02 0.229766 0.239703 0.240647 0.195192 -511.330485 -511.320547 -511.319603 -511.365058 1.524568D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1(N)C2CC=NN=CC=CC12 RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 36.041569 20.471311 15.651274 22.603014 10 6 7 8 2 |36.858105| |12.533485|36.858105| |7.670188|13.164141|53.358707| |7.160170|12.681014|10.602932|36.858105| |5.955859|7.104758|6.732058|12.382134|36.858105| |4.238544|5.002824|5.254845|7.619501|12.563098|36.858105| |3.714154|4.144013|4.449644|5.457478|7.502434|15.166204|53.358707| |3.766025|3.892118|4.137542|4.618534|6.114641|8.089423|18.898995|53.358707| |4.280565|4.265692|4.423981|4.671977|5.622508|6.240242|11.128071|20.513538|36.858105| |5.763592|5.893545|5.673158|5.975451|6.257543|6.031229|8.854539|10.614518|12.912650|36.858105| |5.660897|7.067981|6.751604|7.669636|6.697600|6.652357|8.899316|8.563317|7.730276|14.403978|36.858105| |7.049589|12.637450|10.716437|12.365415|7.141372|5.971493|6.901630|6.228319|5.078025|7.584929|12.880890|36.858105| |17.534063|8.840795|9.184027|5.442856|4.588729|3.581781|4.463117|4.630440|3.981568|5.412655|5.227257|6.153339|0.500000| |17.665029|8.667787|7.560986|6.670143|6.671065|4.667074|5.678312|6.030983|5.147862|6.797436|5.892147|6.325185|0.301993|0.500000| |17.529328|8.925551|9.780247|6.024613|5.230629|3.745440|4.426521|4.429868|3.553599|4.404543|4.360024|5.361058|0.301728|0.303578|0.500000| |7.030259|9.389609|25.848885|5.812112|4.089512|3.340469|4.001459|3.817485|3.061199|3.945730|4.586021|6.690873|0.199940|0.141578|0.180465|0.500000| |7.087338|9.390467|25.853898|6.615565|4.634719|3.560756|4.085296|3.813348|2.945426|3.622679|4.098701|5.842106|0.168047|0.145445|0.217427|0.327386|0.500000| |5.463722|8.736371|10.296781|17.703613|8.644368|6.512604|6.409848|5.279031|3.798312|4.551585|5.748841|8.580010|0.122693|0.138298|0.139887|0.153034|0.187737|0.500000| |5.146839|5.834772|6.156386|8.905579|17.527391|8.954331|7.981373|6.642759|4.396139|4.647424|4.866185|5.367902|0.111380|0.155164|0.137595|0.103508|0.125144|0.219397|0.500000| |6.802309|6.774808|6.238563|8.680878|17.672916|8.863526|9.395883|9.170401|6.615490|7.281433|6.600724|6.401125|0.143010|0.247523|0.160521|0.109586|0.120327|0.171749|0.304374|0.500000| |3.659256|4.444151|5.003997|6.738894|8.687818|17.630413|13.277612|7.944524|4.723007|4.673346|5.414751|5.274835|0.087390|0.107010|0.092509|0.087985|0.095014|0.185644|0.213827|0.172370|0.500000| |3.809067|3.616676|3.885221|3.777624|4.420567|4.699926|7.960947|13.173074|17.671763|8.644500|5.639138|4.079877|0.101677|0.127320|0.089866|0.076124|0.072924|0.087879|0.101958|0.145611|0.104814|0.500000| |7.175289|6.233732|5.899194|5.583958|5.732787|4.961218|6.866993|8.180369|8.923666|17.715456|9.118461|6.755005|0.193913|0.256407|0.144646|0.116330|0.106111|0.118276|0.123763|0.199939|0.110139|0.210726|0.500000| |4.343812|5.385825|5.710834|6.377995|5.877851|6.939765|10.016486|8.752803|7.076119|9.264537|17.706523|8.939593|0.112522|0.124750|0.098948|0.107860|0.098559|0.147438|0.123983|0.151334|0.166089|0.144817|0.174952|0.500000| |5.409598|8.792429|10.586358|8.617273|5.411329|4.940464|5.861164|5.208013|4.133621|5.623914|8.762870|17.722236|0.140160|0.132219|0.123648|0.191748|0.156242|0.217283|0.122990|0.132687|0.131361|0.095572|0.140433|0.215262|0.500000| 511.047365 -2619.954403 955.301589 -71.253404 -1224.858853 713.298600 -511.560252 2.001004 4044000000000003 41A39319DFFFFFFD 413C78DFD1745D13 40D08D3FFFFFFFFE 3FF0000000000000 418D3B3628000000