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0.5676 0.7279 0.5532 0.6012 0.1907 0.2950 0.7360 0.6235 0.5659 0.6820 0.3269 0.7498 0.6334 0.5970 0.4003 0.2836 0.5653 0.2753 0.2966 0.2772 0.0674 0.7488 0.3668 0.7473 0.5584 0.1593 0.6302 0.3001 0.2790 0.2883 0.8555 0.8571 0.8119 0.7211 0.7862 0.8347 0.4809 0.7207 0.5794 0.4276 0.8415 0.7308 0.8250 0.8344 0.8532 0.7653 0.8570 0.7139 0.8350 0.3044 0.8422 0.8502 0.8549 0.7043 0.2024 0.8392 0.5662 0.6677 0.8559 0.7113 0.4641 0.8044 0.7177 0.7242 0.8425 0.7123 0.7510 0.3204 0.4556 0.8479 0.7681 0.7228 0.8109 0.4927 0.8570 0.7756 0.7476 0.5717 0.4418 0.7223 0.4318 0.4575 0.4341 0.1262 0.8564 0.5367 0.8553 0.7167 0.2749 0.7731 0.4617 0.4362 0.4475 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 7 6 6 6 6 6 7 6 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 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 673.12238 3254.47526 3887.58893 0.99999 -0.00532 0.00126 0.00531 0.99996 0.00735 -0.00130 -0.00734 0.99997 1 0.12867 0.02661 0.02228 2.68115 0.55454 0.46423 69.31 124.31 171.19 232.83 294.54 345.77 438.95 456.25 559.06 586.95 652.55 722.66 776.18 803.40 927.43 935.80 1054.96 1099.16 1171.03 1184.20 1264.57 1334.94 1401.07 1417.27 1550.84 1565.21 1566.03 1624.56 1631.00 1672.07 1701.82 1715.87 1795.45 1802.17 1951.04 1982.51 2023.59 2076.94 2127.24 2138.62 2159.67 2263.03 2283.46 2304.07 2334.90 2360.42 2397.36 2406.94 2481.55 2558.39 2696.74 2769.76 4504.59 4587.33 4651.82 4666.52 4722.49 4801.91 4825.76 4934.76 4939.27 4950.24 5540.03 0.204402 0.214581 0.215525 0.168098 -510.295449 -510.285270 -510.284326 -510.331753 1.590709D-04 MUNgauss RevisionA2.1 retrievium 20-Dec-2022 GDB_13 Smiles: CC1=CN2N=C(C=C)C=C2NC1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 43.473713 20.846289 8.528255 19.771452 9 6 7 6 3 |36.858105| |12.685336|36.858105| |7.666337|14.427946|36.858105| |5.068162|8.107086|13.680857|53.358707| |3.883985|5.286793|7.858247|19.209911|53.358707| |3.252850|4.300666|5.528301|12.354671|19.915590|36.858105| |2.622569|3.245696|3.961519|7.358430|10.652857|12.937634|36.858105| |2.438796|2.916329|3.570743|6.123276|8.845173|7.683760|14.427176|36.858105| |3.388870|4.622279|5.417119|11.917697|11.475279|13.392803|7.402470|5.027616|36.858105| |4.440109|6.823072|7.927845|19.339858|11.580169|8.678128|5.251527|4.086681|13.935334|36.858105| |5.010322|7.761314|6.925403|11.127538|7.382853|5.344717|3.828852|3.156616|7.525135|13.852608|53.358707| |7.390223|12.570126|7.778186|9.389765|6.332368|4.217430|3.186265|2.766517|5.081910|7.834790|17.780412|36.858105| |17.581527|8.868949|7.263948|6.464594|5.236423|3.143871|2.581311|2.457535|3.138278|3.953533|5.657531|5.440363|0.500000| |17.523096|8.867284|5.969919|5.924535|4.652153|2.953305|2.417860|2.244634|3.127192|4.017223|6.405887|6.594320|0.301117|0.500000| 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|4.132385|5.682079|5.112998|8.139317|6.119991|4.728678|3.575939|2.932726|6.900568|9.522518|26.036677|9.150082|0.096755|0.110614|0.107942|0.110644|0.097004|0.078910|0.071403|0.184348|0.500000| |6.398189|8.903163|6.307225|7.911291|5.748775|3.901675|3.028937|2.649552|4.629678|6.489229|12.210120|17.430975|0.135979|0.152647|0.186782|0.132862|0.078698|0.074664|0.064520|0.113879|0.216380|0.500000| |7.044738|8.897034|5.835001|7.011778|5.141525|3.504888|2.762656|2.431375|4.170419|5.798861|12.556738|17.571136|0.141450|0.202748|0.181482|0.125882|0.072382|0.068465|0.059692|0.104720|0.217768|0.302494|0.500000| 509.955860 -2533.388599 912.393789 -70.607464 -1181.646413 671.146559 -510.499854 2.001067 4037FFFFFFFFFFFF 41AC2F45EFFFFFF9 4144F981711DC472 40AD240000000001 BFF0000000000000 41677A9100000000