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1.6727 1.6719 1.9224 1.8124 1.8059 17.7162 19.4814 6.2705 6.4433 6.3540 6.3685 6.8651 6.8738 6.8889 7.0179 6.9515 7.0073 7.1211 7.1417 7.2327 7.4503 8.9490 1.4551 3.6374 2.7147 0.2039 1.0077 0.0983 0.3647 2.1889 0.2914 3.7316 5.2120 2.9107 9.2259 6.1115 1.3163 3.4103 7.6209 2.5801 7.8795 6.2011 0.1600 3.9980 12.7637 16.2320 23.8211 58.4170 57.5205 12.4515 7.6416 3.6495 1.8874 18.6546 11.1305 0.8533 62.7550 3.1458 3.0973 11.2801 20.3726 1.6432 13.4530 73.3387 9.2454 1.8509 11.4900 2.7277 24.8962 7.6500 5.8055 39.4807 16.8310 6.5883 4.3514 7.0338 2.0407 4.9201 2.9760 11.9777 100.4245 208.5475 26.6181 27.7810 38.8959 47.5100 46.3995 24.0327 36.9785 22.4968 16.4440 7.6123 19.3224 40.3957 50.7508 13.0577 0.5529 0.7864 1.5255 0.1935 0.1943 0.3257 0.3958 0.1917 1.6554 0.1608 0.1820 1.1838 1.8454 2.8457 3.0227 3.0143 1.9782 3.4956 1.4158 6.0172 11.8514 11.2541 6.6632 13.3562 1.4233 5.9075 8.2341 8.5956 4.0409 2.8801 15.5559 1.8524 1.1093 5.9530 0.9634 10.5333 0.1796 0.8499 4.3543 4.5829 0.3306 8.3467 2.7864 6.3102 4.3737 11.9755 2.1518 4.7983 9.1739 2.6856 5.4717 5.9510 18.4317 15.7299 13.3904 9.6998 16.7264 6.3341 18.0079 1.7694 88.3387 133.8790 87.3608 19.4590 247.6675 109.5510 77.2630 74.1455 74.7473 36.2787 114.3680 147.1665 9.6327 35.8961 121.3656 134.0575 0.7253 0.7451 0.6496 0.5687 0.5328 0.6247 0.4886 0.6340 0.4728 0.1979 0.5205 0.1480 0.5471 0.6901 0.5307 0.3770 0.5939 0.6683 0.5298 0.7334 0.1814 0.4228 0.1401 0.2200 0.0405 0.7039 0.4979 0.5382 0.6715 0.4886 0.7445 0.7408 0.7487 0.7499 0.6130 0.7448 0.7500 0.7467 0.7260 0.6827 0.6795 0.3394 0.5138 0.6412 0.3612 0.5804 0.5992 0.6614 0.7221 0.4591 0.3627 0.7496 0.7096 0.7482 0.7476 0.7496 0.6458 0.6734 0.3401 0.2314 0.0217 0.2457 0.7128 0.0901 0.5476 0.7460 0.6634 0.6977 0.6661 0.4279 0.3153 0.7362 0.1531 0.3004 0.3283 0.8408 0.8539 0.7876 0.7251 0.6952 0.7690 0.6564 0.7760 0.6421 0.3304 0.6846 0.2579 0.7072 0.8166 0.6934 0.5475 0.7452 0.8011 0.6926 0.8462 0.3071 0.5943 0.2457 0.3606 0.0778 0.8262 0.6648 0.6998 0.8035 0.6565 0.8535 0.8511 0.8563 0.8571 0.7600 0.8537 0.8571 0.8550 0.8413 0.8115 0.8092 0.5068 0.6788 0.7814 0.5307 0.7345 0.7494 0.7962 0.8386 0.6293 0.5323 0.8569 0.8302 0.8560 0.8556 0.8569 0.7848 0.8048 0.5076 0.3758 0.0425 0.3945 0.8323 0.1654 0.7076 0.8545 0.7977 0.8220 0.7996 0.5994 0.4794 0.8480 0.2655 0.4620 0.4943 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 6 6 6 6 7 7 6 6 6 6 6 7 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 14.00307 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 1010.55432 2593.39534 3221.65462 0.99994 -0.00852 0.00649 0.00847 0.99993 0.00794 -0.00656 -0.00788 0.99995 1 0.08571 0.03340 0.02688 1.78589 0.69590 0.56019 104.79 122.13 208.63 252.25 265.18 289.76 302.14 371.37 392.71 418.64 445.26 482.82 606.23 683.12 719.82 805.87 924.23 954.25 1057.09 1170.94 1180.94 1226.16 1237.92 1301.76 1348.44 1364.51 1494.72 1515.34 1546.74 1622.27 1626.25 1648.29 1658.78 1687.94 1739.70 1783.61 1846.20 1860.89 1874.95 1899.10 1914.04 1943.03 2035.15 2098.35 2157.67 2186.18 2251.63 2254.47 2261.47 2271.91 2305.81 2337.05 2344.99 2357.05 2362.95 2378.35 2390.25 2393.43 2697.55 2749.68 4606.58 4610.56 4615.90 4620.72 4680.81 4681.50 4691.97 4730.99 4742.43 4754.51 4781.21 4782.90 4807.07 4884.30 5406.23 0.251968 0.263516 0.264460 0.214949 -512.537216 -512.525668 -512.524724 -512.574234 1.660574D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1C(C)N1N1CC=C(C)C1=N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 23.320913 13.457997 37.943416 22.836041 8 6 7 6 2 |36.858105| |12.603491|36.858105| |7.280717|12.933082|36.858105| |6.142219|7.271431|12.593017|36.858105| |7.254386|13.056392|12.995959|7.245397|53.358707| |6.471829|7.794900|7.810458|6.511662|18.332606|53.358707| |4.433080|5.190290|6.064330|5.796716|10.800902|17.809638|36.858105| |3.723119|4.012158|4.218468|4.105408|7.322012|11.229492|12.698364|36.858105| |4.042408|4.180317|4.015809|3.754569|7.297696|11.225678|8.192046|14.428679|36.858105| |3.312274|3.288746|3.091456|2.931504|5.271528|6.943603|5.017851|7.481822|12.722948|36.858105| |5.664639|5.993559|5.218240|4.487716|10.897783|18.587587|8.216409|8.366106|12.785003|7.266564|36.858105| |6.057792|6.047241|4.678334|3.901886|9.261571|11.069710|5.430147|5.456924|7.658581|6.105514|15.161662|53.358707| |17.523189|8.941806|6.281856|5.734930|7.503409|6.612420|3.668848|3.119328|3.301372|2.798246|4.286039|6.169509|0.500000| |17.631860|8.920302|5.477544|4.615331|8.333093|7.791234|3.992917|3.558256|4.060456|3.457939|5.771331|9.613812|0.300251|0.500000| |17.635256|8.772562|6.706420|6.642323|9.173273|9.800973|4.924016|4.164199|4.495303|3.614249|6.139674|8.173223|0.301100|0.302854|0.500000| 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