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0.04130 0.03474 1.53936 0.86048 0.72381 135.91 240.63 304.08 313.38 337.14 376.84 449.94 479.48 548.10 584.48 641.08 671.08 799.43 822.25 906.17 922.57 964.30 1091.53 1177.87 1251.63 1295.33 1318.46 1377.52 1422.50 1432.84 1473.78 1516.40 1545.18 1564.23 1615.55 1622.05 1674.18 1699.70 1720.68 1765.16 1772.18 1813.13 1848.14 1860.78 1943.56 2006.73 2019.52 2056.69 2069.74 2105.64 2144.70 2167.98 2180.74 2200.59 2218.04 2219.98 2240.62 2269.82 2281.42 2319.23 2335.91 2352.15 2359.41 2364.14 2367.27 2404.54 2809.95 4461.13 4500.35 4572.59 4610.75 4615.11 4640.94 4644.27 4693.21 4699.55 4727.85 4766.58 4792.59 4826.67 5272.86 5401.93 5410.02 0.271444 0.281229 0.282173 0.236846 -529.686187 -529.676403 -529.675459 -529.720786 1.520275D-04 MUNgauss RevisionA2.1 retrievium 03-Jan-2023 GDB_13 Smiles: CC1NC2CC1NC=NNCC2 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 17.308400 22.447847 32.351753 23.251081 11 6 7 7 4 |36.858105| |12.525931|36.858105| |7.666615|13.059986|53.358707| |5.083874|8.053209|17.664246|36.858105| |5.000835|8.001276|10.914265|12.224585|36.858105| |7.314561|12.421531|11.168397|7.677132|12.261004|36.858105| |6.440448|7.590792|8.580043|5.664423|7.412142|12.860793|53.358707| |5.589052|6.457151|9.382200|6.142219|6.660093|8.064039|18.313970|36.858105| |4.225840|5.063646|7.929716|6.184878|6.656178|6.356281|11.252255|15.309448|53.358707| |3.648302|4.235381|7.246015|5.700830|5.168174|4.665665|7.269850|8.380664|18.654423|53.358707| |3.371589|4.131637|7.387712|6.906617|5.687682|4.473076|6.137231|5.974848|11.485302|17.770502|36.858105| |3.861005|5.092485|10.344997|12.248637|7.022212|5.073190|6.146492|5.500947|8.701257|9.989473|12.281946|36.858105| |17.529972|8.842012|9.353035|4.599259|4.215735|5.405006|6.503216|4.488014|4.903939|4.470585|3.105604|3.622970|0.500000| |17.556106|8.844865|7.593176|4.222754|4.469361|6.626493|8.051537|4.738677|5.033724|4.294424|2.932910|3.277370|0.301628|0.500000| 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|6.346351|8.794910|7.936869|5.665898|8.691739|17.593877|12.590998|5.832784|6.661369|5.107347|3.642790|4.041230|0.134359|0.183992|0.153891|0.225266|0.129549|0.138249|0.226661|0.191311|0.500000| |4.892783|5.675297|6.718117|4.876498|6.762322|9.402171|25.868776|9.644017|10.623909|6.781469|4.270743|4.088781|0.107014|0.131961|0.144908|0.128788|0.109299|0.110238|0.149367|0.202692|0.231948|0.500000| |6.210308|6.394993|9.803491|5.602140|5.360513|6.507883|12.212901|17.691513|12.687154|10.225226|5.370384|5.159151|0.141747|0.138121|0.225846|0.130102|0.158761|0.119663|0.115306|0.142883|0.136997|0.183301|0.500000| |3.918711|4.381548|7.802132|5.518241|4.682644|4.476223|6.929694|8.086449|13.075893|25.744995|9.366549|6.895267|0.099716|0.091752|0.122656|0.100045|0.138749|0.119482|0.103478|0.135188|0.099744|0.125562|0.244921|0.500000| |2.929509|3.447757|6.040194|5.298092|4.353954|3.588939|4.935792|4.626688|8.116369|12.563065|17.544832|8.932351|0.076915|0.071415|0.084609|0.085745|0.113735|0.125233|0.102558|0.131999|0.084062|0.096129|0.122559|0.219080|0.500000| |3.084840|3.794955|6.284088|6.089657|5.797879|4.363214|5.966078|5.406506|10.751655|12.688957|17.606460|8.765605|0.078133|0.076615|0.087959|0.094275|0.110732|0.137837|0.131993|0.203136|0.101672|0.121724|0.127792|0.183107|0.303763|0.500000| |3.851559|4.809418|10.221670|8.978127|5.377472|4.391116|5.447599|4.909668|7.233879|8.781129|8.846555|17.491602|0.104448|0.089235|0.106574|0.119522|0.208518|0.211637|0.125562|0.139098|0.099030|0.098899|0.139110|0.192262|0.224859|0.174263|0.500000| |3.281663|4.235562|7.727678|8.885246|6.040661|4.277722|5.107361|4.288022|6.754646|7.538297|9.042925|17.497470|0.086896|0.079769|0.088618|0.111449|0.147144|0.238574|0.149334|0.166322|0.099905|0.097795|0.111161|0.141842|0.219997|0.223048|0.305975|0.500000| 529.452373 -2833.720068 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