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13.5852 35.5499 29.8344 20.5460 5.8720 8.9249 18.2812 1.0239 4.7638 1.9754 2.9591 0.8486 2.3067 5.2856 2.4770 4.3513 5.2598 2.2037 10.8260 4.2050 1.5295 3.9550 2.2031 7.5440 0.7108 1.3043 5.5338 3.6753 2.2605 2.7235 16.1353 3.4094 10.8292 9.2449 3.4424 3.6654 2.4260 2.9396 0.8798 9.6821 12.7231 8.2122 7.0148 11.1117 1.3117 11.5059 3.8475 20.1527 20.1778 5.6500 121.8140 64.3613 19.0966 45.3841 226.3534 63.3053 141.9984 74.7440 79.2177 34.5152 154.1426 79.6239 93.0178 250.1837 0.7184 0.7065 0.6940 0.7309 0.7475 0.5366 0.7487 0.7145 0.3422 0.7154 0.3542 0.5477 0.7403 0.3673 0.3316 0.7276 0.1153 0.5974 0.1353 0.4654 0.4752 0.0935 0.5872 0.5652 0.7454 0.1885 0.4505 0.7360 0.7139 0.7427 0.1805 0.5041 0.2856 0.7255 0.7358 0.5308 0.6804 0.6034 0.6644 0.5802 0.7423 0.7490 0.5780 0.2494 0.1972 0.3759 0.1401 0.2977 0.1687 0.0449 0.6885 0.7405 0.7351 0.3950 0.6835 0.6481 0.1062 0.8361 0.8280 0.8194 0.8445 0.8555 0.6984 0.8563 0.8335 0.5099 0.8341 0.5231 0.7077 0.8508 0.5373 0.4981 0.8423 0.2067 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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 6 6 6 7 7 6 6 6 6 6 6 7 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 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

1588.72089 1960.81038 2790.45264 0.98080 0.19490 0.00688 -0.19494 0.98080 0.00508 -0.00576 -0.00633 0.99996 1 0.05452 0.04417 0.03104 1.13597 0.92041 0.64676 97.79 129.07 210.34 219.81 285.63 374.90 385.64 399.99 450.85 562.24 627.41 698.86 729.30 843.82 943.61 961.33 1032.36 1065.51 1148.64 1198.53 1269.89 1339.84 1435.94 1492.39 1501.33 1552.10 1567.35 1610.54 1648.66 1724.15 1743.06 1758.78 1861.08 1912.73 2038.87 2142.04 2174.06 2206.58 2242.34 2260.05 2336.08 2356.56 2365.95 2651.67 2670.95 2741.62 2817.56 3742.50 4601.24 4634.13 4642.73 4725.90 4753.33 4799.92 4813.12 4831.15 4848.26 0.177627 0.187887 0.188831 0.141549 -509.119444 -509.109184 -509.108240 -509.155522 1.585846D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC=CC=C1C#N RHF 6-31G(d) (6D,10F) C1 159.079647 |X|Y|Z| 30.448128 26.948977 16.406377

23.788763 8 6 7 6 2

|36.858105| |12.493997|36.858105| |7.450980|12.588282|36.858105| |6.839079|7.953212|15.214782|53.358707| |4.603071|5.177789|8.315971|18.959888|53.358707| |3.831633|4.333200|6.415641|11.405794|20.691520|36.858105| |3.734083|4.326824|6.005726|9.044470|10.521014|12.836562|36.858105| |3.747471|4.673153|6.341320|8.008833|8.179711|7.702877|14.376883|36.858105| |3.920694|5.359294|7.632297|8.205346|8.028765|6.414136|7.696417|12.923187|36.858105| |4.865397|7.472022|12.669356|10.602705|9.126709|6.091381|6.107062|7.660609|14.321061|36.858105| |4.201921|6.144536|7.569009|7.343938|6.637023|4.375286|4.229421|5.022677|7.958267|13.176170|36.858105| |3.633679|4.931429|5.403005|5.733772|5.311941|3.530646|3.391821|3.904646|5.543297|7.377594|16.763408|53.358707| |17.590567|8.789821|6.723203|9.391508|6.412964|4.045642|4.045679|3.927220|3.849626|4.499327|3.717865|4.343943|0.500000| |17.595392|8.797377|6.736404|9.373338|6.496322|3.800531|3.499971|3.406591|3.590156|4.489624|4.010717|4.818772|0.302531|0.500000| |17.556689|8.869014|5.477130|6.724808|4.972834|3.161199|3.145974|3.219032|3.379375|4.058968|3.708774|4.540407|0.300864|0.300821|0.500000| |8.823764|17.510541|8.999495|8.394630|6.024991|3.992082|4.300191|4.921121|5.536112|6.947785|5.677542|6.274847|0.209958|0.172781|0.213712|0.500000| |8.841733|17.517656|8.989983|8.361849|6.080682|3.751094|3.659279|3.994419|4.829253|6.882726|6.881441|7.992070|0.172893|0.210298|0.214424|0.305279|0.500000| |3.188426|3.508834|4.796383|8.031005|13.124708|17.661977|8.717966|5.920673|5.116331|4.779290|3.752481|4.291819|0.092722|0.089410|0.075132|0.090663|0.087447|0.500000| |3.333086|3.665368|4.655245|7.085038|7.978281|8.691924|17.692619|9.166441|5.534392|4.578821|3.426014|3.883497|0.102824|0.086893|0.079700|0.102861|0.086918|0.203194|0.500000| |3.347762|4.055249|4.935011|6.200473|6.158869|5.534337|9.164238|17.687311|8.757135|5.760902|4.228016|4.683583|0.098302|0.083567|0.082463|0.124208|0.097829|0.129055|0.221859|0.500000| |3.290327|4.336732|5.507440|6.183312|6.231115|4.986473|5.792496|8.742996|17.687939|9.182410|7.413027|7.678014|0.088969|0.084658|0.081500|0.126432|0.114715|0.120225|0.126995|0.208646|0.500000| 508.680804 -2466.809225 878.911855 -69.713520 -1148.930086 639.633016 -509.297070 2.001211 BCFFFFFFFFFFFFF8 41B4EF5C4CFFFFFE 414FE6A5079E79E5 4083000000000000 C010000000000000 413C1EF6FFFFFFFF