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2.2584 2.3480 1.6317 1.6739 1.6693 1.6975 1.8155 16.0062 6.4302 6.2196 6.2545 6.6374 6.7660 6.6346 6.7029 6.8862 6.9493 6.9692 7.0287 7.1119 7.3305 7.3545 7.4609 0.4391 1.1220 0.2090 0.3771 0.1005 0.4601 0.6402 0.6676 2.4277 2.0312 0.4765 1.0425 0.7812 0.0845 0.5793 2.7760 15.2645 8.8877 2.9971 6.2165 3.3240 13.3650 26.6320 6.0311 0.3052 4.9424 18.4102 1.3600 0.6163 1.6804 2.4338 26.1073 5.4316 1.2333 1.9554 0.3157 3.1636 2.0381 4.0844 2.1606 4.3454 0.7217 8.7943 3.7295 6.0302 3.6328 5.2627 10.1654 1.1301 2.1719 2.7960 2.8668 5.7692 0.5552 6.6724 5.8990 2.2781 2.4270 0.1735 1.2768 31.3023 44.0296 38.0065 31.6332 33.2387 57.5332 70.1142 47.3649 51.3151 29.3045 51.0635 39.3748 13.7683 13.3154 20.2211 0.1780 0.6151 0.1612 0.5255 0.0861 0.7519 2.0823 1.6219 3.3448 1.4831 5.7605 5.6232 4.6188 6.3841 6.7920 1.7154 5.6276 4.0648 2.9877 4.8549 2.3011 5.3784 3.4370 8.6208 2.6970 3.9700 2.3831 5.0854 2.9075 10.4015 9.3580 7.9784 3.4068 5.6045 5.7041 2.6196 8.5107 2.3063 3.8715 7.7899 2.8266 5.3698 3.9100 2.7904 3.9658 5.6818 6.1308 8.9292 1.3005 3.1281 7.5576 3.5658 4.4489 8.2432 17.3761 10.3128 27.3809 12.1044 11.8434 33.2534 95.6430 117.9870 116.5318 29.7472 74.2194 56.1030 198.8900 92.6784 47.5219 53.2649 105.5559 116.8116 92.3050 71.5296 146.9302 0.7466 0.6924 0.4946 0.5284 0.7479 0.7400 0.7487 0.6730 0.3037 0.2061 0.3451 0.2509 0.3810 0.1036 0.3150 0.6117 0.7391 0.6699 0.1263 0.7048 0.7476 0.4795 0.4391 0.0668 0.7443 0.7435 0.7500 0.3365 0.7453 0.7370 0.4647 0.7215 0.4013 0.3241 0.3795 0.7032 0.1742 0.7294 0.6165 0.5544 0.6641 0.7450 0.6812 0.7242 0.6967 0.3925 0.7274 0.4260 0.5879 0.1132 0.5224 0.5648 0.7427 0.4918 0.7483 0.7293 0.7049 0.7429 0.6283 0.2515 0.4442 0.0363 0.0211 0.6110 0.7255 0.3851 0.1230 0.7491 0.5980 0.7338 0.7466 0.3032 0.6720 0.5766 0.0563 0.8549 0.8183 0.6619 0.6914 0.8557 0.8506 0.8563 0.8045 0.4659 0.3418 0.5131 0.4011 0.5518 0.1878 0.4791 0.7591 0.8500 0.8024 0.2242 0.8269 0.8556 0.6482 0.6103 0.1252 0.8534 0.8529 0.8571 0.5035 0.8541 0.8486 0.6346 0.8383 0.5728 0.4896 0.5502 0.8258 0.2968 0.8435 0.7628 0.7134 0.7981 0.8539 0.8104 0.8400 0.8213 0.5637 0.8422 0.5975 0.7405 0.2034 0.6863 0.7219 0.8524 0.6593 0.8560 0.8435 0.8269 0.8525 0.7717 0.4020 0.6151 0.0701 0.0414 0.7585 0.8409 0.5560 0.2190 0.8566 0.7484 0.8465 0.8549 0.4653 0.8038 0.7315 0.1067 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 6 6 6 6 6 7 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1328.83961 1619.70751 2336.12474 0.99994 -0.00564 0.00906 0.00563 0.99998 0.00083 -0.00906 -0.00078 0.99996 1 0.06518 0.05348 0.03708 1.35813 1.11424 0.77254 181.59 225.29 295.67 339.17 380.61 413.95 491.93 601.67 694.45 727.44 746.00 820.12 863.07 1002.31 1103.93 1205.43 1279.66 1290.17 1307.46 1372.73 1383.24 1420.11 1441.75 1464.69 1492.05 1510.41 1519.89 1555.22 1587.57 1616.05 1660.80 1671.76 1678.20 1689.23 1710.36 1715.72 1746.00 1781.71 1844.71 1852.60 1953.28 1988.09 2037.04 2039.80 2064.20 2076.64 2084.11 2116.41 2164.58 2188.65 2219.20 2245.73 2247.49 2261.53 2339.04 2357.00 2362.63 2373.78 2396.19 2757.37 4566.00 4584.41 4602.37 4647.69 4648.40 4656.71 4670.71 4685.13 4705.27 4716.12 4718.36 4784.16 4856.80 4864.00 4885.94 0.257382 0.266217 0.267161 0.223694 -479.416629 -479.407794 -479.406850 -479.450317 1.457890D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: CC1C=C(C)C2C3C4CN2C1C34 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 28.615321 25.969506 15.641639 22.652433 10 6 7 9 1 |36.858105| |12.426066|36.858105| |7.567105|12.622267|36.858105| |5.255561|7.677791|14.441977|36.858105| |3.895041|4.889335|7.635781|12.660452|36.858105| |4.646833|6.666997|7.813014|12.597340|7.396199|36.858105| |4.663610|5.779400|5.960159|7.498411|5.430334|12.415242|36.858105| 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