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13.3974 0.3901 4.2137 0.0797 0.6497 21.4005 1.3532 1.3354 5.8241 5.5512 1.4692 0.7976 2.7940 1.4144 40.8150 0.5352 3.4774 9.8067 0.9584 5.3689 11.9811 0.9429 1.7778 0.2507 24.2249 16.7107 3.3319 47.8068 63.5761 40.5609 59.8002 20.9963 45.0349 40.7665 4.5297 28.7003 10.1844 4.6800 0.3499 1.1016 2.6234 3.8133 3.0251 3.2633 1.2046 1.5569 3.0442 0.8305 3.2391 4.8587 2.3590 7.1179 2.0108 0.8420 7.5097 5.3504 2.8488 8.4646 9.8805 1.6939 0.7850 5.1636 2.3838 8.9303 3.1230 1.3734 2.9948 3.5154 5.9013 1.3431 15.3257 9.9096 2.8536 13.0971 4.3077 10.4521 1.9995 12.9440 1.9543 1.3707 1.5670 6.6936 3.4518 1.4833 10.6787 6.5624 10.2803 16.8998 10.3477 54.3235 57.0405 68.4425 132.7608 189.9700 54.9983 79.6282 47.4649 55.6737 153.4094 67.6815 84.5304 0.7014 0.7479 0.7499 0.4259 0.5041 0.7250 0.6522 0.4008 0.1146 0.6353 0.7490 0.2436 0.6519 0.2344 0.1522 0.5400 0.1470 0.6891 0.7500 0.1879 0.3004 0.6909 0.7163 0.2664 0.7395 0.7414 0.5042 0.2517 0.5868 0.6490 0.2389 0.7082 0.7130 0.7351 0.7028 0.7312 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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 7 6 6 6 7 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 14.00307 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

806.05882 2447.45804 2580.10497 0.99999 -0.00229 0.00496 0.00233 0.99997 -0.00800 -0.00495 0.00801 0.99996 1 0.10745 0.03539 0.03357 2.23897 0.73739 0.69948 114.11 200.35 260.58 383.79 437.73 483.95 523.74 617.77 746.94 821.78 857.30 905.03 1011.46 1177.21 1201.11 1244.37 1282.32 1313.22 1333.30 1418.52 1430.08 1431.42 1443.00 1470.25 1475.43 1573.52 1581.84 1616.16 1649.71 1693.81 1717.32 1770.51 1781.71 1808.59 1890.26 1950.35 1985.68 1993.19 2037.34 2048.64 2082.42 2108.50 2132.25 2166.35 2201.47 2251.85 2361.32 2375.97 2411.82 2642.64 2653.80 2697.46 4644.65 4652.46 4665.22 4697.34 4708.00 4729.40 4751.30 4793.41 4829.64 4884.10 4903.89 0.207472 0.215860 0.216804 0.173661 -510.209840 -510.201451 -510.200507 -510.243651 1.447057D-04 MUNgauss RevisionA2.1 retrievium 09-Apr-2022 GDB_13 Smiles: C1C2CN1CC1(C=NN=C1)C=C2 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 18.089399 16.048224 34.588597

21.573868 12 6 7 9 3

|36.858105| |12.346927|36.858105| |9.206252|12.344819|36.858105| |12.900407|8.911823|12.900937|53.358707| |7.735745|6.308550|7.658372|17.937451|36.858105| |5.907313|6.005566|6.358214|9.923813|12.100793|36.858105| |4.406584|4.220405|4.265613|6.781238|7.593806|12.617232|36.858105| |3.506742|3.477940|3.640695|5.472445|5.638080|8.194879|15.153022|53.358707| |3.471236|3.625999|4.013541|5.651144|5.585011|8.190130|8.744722|18.233463|53.358707| |4.299502|4.672190|5.422993|7.359835|7.406016|12.582425|8.552959|11.894902|20.613364|36.858105| |6.181742|7.541114|6.296832|8.382716|7.144132|12.484442|7.646887|7.770280|7.796775|7.706443|36.858105| |7.563644|12.636534|7.498344|8.754091|6.015835|7.411268|5.113506|5.596449|5.755204|5.482087|14.403525|36.858105| |17.590422|8.456001|6.340915|11.911985|7.305119|5.962083|4.802323|5.006465|4.706954|4.132660|6.335505|7.128454|0.500000| |17.567316|8.615508|7.292679|12.280680|5.745143|4.460240|3.563474|4.017124|3.992423|3.514984|4.594568|5.533928|0.299389|0.500000| |8.434528|17.587882|8.442853|8.474709|4.664898|4.515407|3.433959|3.988258|4.161718|3.780799|5.620860|8.857965|0.179010|0.210678|0.500000| |7.308148|8.639278|17.574978|12.282563|5.700400|4.707641|3.463750|4.158201|4.568334|4.282434|4.658241|5.506581|0.144317|0.194358|0.211592|0.500000| |6.327522|8.435955|17.612832|11.876861|7.150205|6.864654|4.466274|5.397277|6.373516|6.750434|6.530056|6.997192|0.139068|0.144048|0.179207|0.300744|0.500000| |7.263196|5.328458|5.702206|12.746480|17.588260|8.773175|7.512262|7.294585|6.519513|5.643841|6.031029|5.172251|0.222252|0.156714|0.114986|0.128146|0.143388|0.500000| |5.649854|4.921331|6.429325|12.555836|17.575359|8.832299|6.630211|7.629569|8.016874|7.460608|5.449381|4.667585|0.145882|0.129589|0.107964|0.145158|0.181821|0.305094|0.500000| |4.286439|3.911562|3.780009|6.172582|6.437713|8.290370|17.720157|12.738125|8.082740|5.800056|6.385988|4.649638|0.137744|0.097836|0.090141|0.087346|0.105214|0.205047|0.152915|0.500000| |4.091161|4.690466|5.819480|7.065842|6.191876|8.256507|5.799833|8.087743|12.767781|17.739886|6.458371|5.226192|0.104686|0.095146|0.107882|0.130244|0.225810|0.130708|0.179385|0.122343|0.500000| |4.666781|5.480725|4.692727|6.237688|5.326009|8.701705|7.309648|7.993864|7.729850|6.746602|17.680998|9.255199|0.137064|0.103026|0.125782|0.103534|0.138026|0.133721|0.122261|0.174735|0.156653|0.500000| |5.718833|8.620308|5.545310|6.504859|4.503314|5.434965|4.239301|4.847730|4.945553|4.431520|9.283748|17.686196|0.156103|0.128438|0.221956|0.125207|0.147578|0.113100|0.102745|0.110580|0.119693|0.228475|0.500000| 510.001873 -2600.917700 945.921568 -70.566568 -1215.560828 705.143521 -510.417307 2.000815 4065FFFFFFFFFFF6 41AC2EC89FFFFFF7 4144F9242FA0BE7C 41019A0000000000 4048000000000000 41E18AFD65FFFFFE