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0.7289 0.7410 0.3442 0.7423 0.1642 0.7256 0.6405 0.4848 0.7157 0.7256 0.7459 0.7162 0.7494 0.7497 0.7079 0.7001 0.1823 0.3135 0.3510 0.3265 0.4106 0.1487 0.0229 0.0830 0.6178 0.7355 0.2262 0.5259 0.7473 0.1729 0.7492 0.7123 0.6899 0.7011 0.1285 0.7235 0.8563 0.8362 0.7881 0.8408 0.8272 0.8497 0.8022 0.5922 0.6632 0.7880 0.7389 0.8114 0.4280 0.7960 0.5971 0.2882 0.8320 0.8563 0.5884 0.4300 0.7565 0.8018 0.1678 0.2422 0.6770 0.8571 0.7642 0.5231 0.5880 0.8448 0.8256 0.8556 0.6120 0.2697 0.7398 0.8567 0.6137 0.5416 0.7215 0.7996 0.5517 0.8543 0.3471 0.8571 0.8385 0.5834 0.8551 0.7045 0.8432 0.8512 0.5122 0.8521 0.2821 0.8410 0.7809 0.6530 0.8343 0.8410 0.8544 0.8346 0.8567 0.8569 0.8290 0.8236 0.3085 0.4774 0.5196 0.4923 0.5822 0.2590 0.0449 0.1533 0.7638 0.8476 0.3689 0.6893 0.8554 0.2948 0.8566 0.8320 0.8165 0.8243 0.2277 0.8396 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 26 27 28 29 30 6 6 6 6 7 7 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 714.98339 6053.33365 6209.10413 0.99998 0.00374 -0.00436 -0.00380 0.99990 -0.01384 0.00431 0.01385 0.99989 1 0.12114 0.01431 0.01395 2.52417 0.29814 0.29066 36.89 55.91 89.22 113.43 205.54 239.43 263.15 272.26 282.13 354.08 395.45 516.53 584.73 608.73 618.92 708.14 717.54 824.87 907.18 1055.08 1134.36 1189.15 1256.62 1280.74 1298.71 1415.29 1466.79 1476.22 1497.32 1515.72 1519.81 1565.60 1595.79 1633.02 1662.85 1690.92 1740.46 1751.01 1805.25 1827.34 1865.68 1883.22 1936.96 1952.17 2013.03 2020.70 2030.44 2048.28 2079.60 2131.67 2180.72 2202.79 2230.76 2252.33 2260.68 2292.40 2334.92 2344.14 2345.75 2353.83 2360.87 2363.21 2370.57 2409.53 2708.28 2766.47 4573.60 4576.53 4586.27 4596.70 4607.44 4609.95 4668.51 4670.57 4676.59 4688.58 4697.22 4698.48 4717.28 4721.52 4725.64 4758.16 4787.12 4892.48 0.286856 0.299881 0.300825 0.245563 -497.680288 -497.667263 -497.666319 -497.721582 1.853530D-04 MUNgauss RevisionA2.1 retrievium 03-Nov-2022 GDB_13 Smiles: CC1CCN1N=CCCC(C)=C RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 18.277422 15.435484 57.956933 25.381281 4 6 7 3 1 |36.858105| |12.577611|36.858105| |7.191918|12.343635|36.858105| |5.540601|9.020999|12.382791|36.858105| |7.562612|13.027763|9.136435|13.012790|53.358707| |5.791890|7.894335|5.711318|7.645556|19.033588|53.358707| |4.228900|5.412550|4.623568|6.594588|11.480732|20.678476|36.858105| |3.384398|3.984251|3.433091|4.366230|7.083581|10.784011|12.681493|36.858105| |2.852158|3.391294|3.071111|3.833454|5.618343|7.456589|7.557105|12.372516|36.858105| |2.403806|2.730542|2.483077|2.944359|4.310821|5.423794|4.907933|7.451261|12.583409|36.858105| |2.152483|2.392176|2.214958|2.616621|3.795274|4.608557|4.156055|5.894854|7.396640|12.617304|36.858105| |2.267525|2.541599|2.297536|2.632011|3.849562|4.730850|3.979067|5.428144|7.697472|14.415681|7.696644|36.858105| |17.530806|8.842225|6.313390|4.608958|7.532770|6.129540|3.492912|2.905664|2.537998|2.179192|1.953067|2.089857|0.500000| |17.557622|8.870324|5.370684|4.707396|9.154603|8.211884|4.337430|3.605398|2.966745|2.529881|2.256740|2.399468|0.300833|0.500000| |17.561506|8.858419|6.672349|5.317592|9.409962|7.034961|3.970099|3.175377|2.659849|2.259121|2.066589|2.108607|0.299893|0.301004|0.500000| |8.861310|17.498740|8.742038|7.203005|12.290662|10.058511|5.228195|4.042524|3.566627|2.869852|2.449003|2.726430|0.212875|0.212168|0.173391|0.500000| |5.706903|8.465555|17.615164|8.487175|8.652397|6.328893|3.948168|3.077812|2.871105|2.352583|2.087156|2.211273|0.155194|0.124659|0.143116|0.215829|0.500000| |6.869542|8.653597|17.591445|8.668907|9.741061|6.458172|3.970997|3.040159|2.702817|2.236421|2.038337|2.068626|0.171472|0.139913|0.204504|0.173181|0.299303|0.500000| |4.574528|7.093351|8.648063|17.488109|12.169385|9.637798|6.739161|4.592398|4.308633|3.213454|2.785537|2.873824|0.110848|0.113085|0.117590|0.188830|0.213552|0.172492|0.500000| |4.581698|6.288225|8.427665|17.581725|11.994029|8.330921|5.911784|4.062183|3.580300|2.797526|2.564319|2.468005|0.107932|0.110656|0.130830|0.143121|0.178272|0.212138|0.298852|0.500000| |3.821552|4.919553|4.683398|7.299924|10.351841|12.686175|17.564075|8.590853|6.620452|4.439827|3.952230|3.576614|0.089292|0.104408|0.102978|0.128100|0.111381|0.113430|0.211145|0.201653|0.500000| |3.056006|3.464046|3.067725|3.851078|6.106638|8.382502|8.992425|17.517678|8.797681|6.814705|6.517980|4.855235|0.073201|0.090229|0.082041|0.094763|0.076214|0.077756|0.109016|0.104369|0.207724|0.500000| |3.526067|4.002111|3.293242|3.953840|6.717933|10.373360|9.009534|17.587895|8.800683|6.783253|5.262866|5.548728|0.084234|0.108566|0.090161|0.115350|0.082384|0.081241|0.113182|0.099876|0.172121|0.302127|0.500000| 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