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0.0387 0.0404 0.0641 0.1209 0.1610 0.1812 0.1653 0.1927 0.3480 0.4055 0.4529 0.4564 0.5650 0.5258 0.5913 0.9962 0.7420 1.1700 0.7197 1.0528 0.8869 1.0435 1.0351 1.0803 1.0308 1.2420 1.2642 1.2425 1.4270 1.3789 1.3344 1.9015 1.6588 1.4175 2.4009 1.7757 1.5002 1.6941 2.0900 1.8595 1.9200 1.9303 1.6500 1.9655 1.5677 1.6943 1.7551 1.6855 1.9321 1.9099 1.9968 2.0385 1.9243 1.9367 2.0325 1.6919 1.7245 1.7715 1.6930 1.7571 1.8263 1.7118 1.7793 1.8046 2.1755 6.3314 6.3303 6.2647 6.3998 6.3563 6.4902 6.4471 6.5457 6.6739 6.6815 6.8249 6.8848 6.8960 6.8969 6.8844 6.9264 7.0551 8.8209 8.6299 9.3788 0.7609 0.4713 1.8534 0.2798 22.7887 5.3674 7.7123 10.4868 15.9960 2.3096 2.7106 5.0510 1.4386 7.1901 0.9567 1.4764 0.4851 0.2129 3.5932 2.9020 4.8148 97.9956 38.9887 82.8272 41.8264 19.1918 12.1685 7.2392 9.5511 24.6568 2.3490 7.1924 11.1991 1.2836 10.5785 7.0200 14.8044 4.0805 0.3237 17.2497 17.5079 5.0178 1.3823 1.5554 5.9958 0.4646 1.1746 0.8592 5.1240 5.4594 3.4594 0.7574 0.0567 0.6837 5.5585 4.9621 2.6920 0.9406 6.4091 16.9540 1.5979 2.6176 7.5843 2.2049 5.4315 5.6612 2.5842 8.0740 3.9376 40.9709 35.6239 63.1925 16.6189 15.3098 18.2736 62.0982 63.9425 44.7599 61.2126 20.2034 37.8821 35.9018 101.1106 17.4856 59.4696 113.5860 25.2016 0.5251 0.6922 0.2860 0.1081 0.1558 0.0890 0.3804 0.4907 0.3719 0.3714 0.7659 0.1777 0.1013 1.1976 2.0940 0.8760 2.9916 2.2700 1.7503 1.5989 7.4085 6.5440 1.3521 1.2105 10.4082 3.2768 4.7960 3.3459 3.8456 8.8692 3.7553 3.5802 6.7795 2.6489 3.3606 8.4539 9.1879 2.4493 4.7331 3.1417 6.3939 2.9988 3.2633 3.4778 2.9275 0.9698 5.3185 2.8566 1.6953 4.1527 4.7330 6.0554 5.1267 4.7288 3.4682 12.4535 2.3910 7.1651 4.0163 2.0630 0.7697 1.3235 1.8140 7.1611 9.2595 8.0311 27.2809 8.1789 7.7242 11.8533 2.0366 9.6068 7.6264 76.5694 39.9196 34.5271 89.4134 38.3766 23.7388 61.3880 146.9800 62.5467 156.0385 62.1392 98.9511 66.6182 56.8819 75.0402 54.0793 60.7496 68.5610 119.5921 79.7797 0.5829 0.7198 0.7443 0.3837 0.5447 0.6597 0.5789 0.6892 0.6925 0.7466 0.1273 0.3488 0.7292 0.3744 0.4828 0.7056 0.1868 0.0789 0.2224 0.7026 0.6618 0.0702 0.1082 0.7448 0.1814 0.6008 0.7498 0.2618 0.6997 0.6896 0.7418 0.7157 0.7500 0.2817 0.3324 0.7314 0.7489 0.5624 0.7468 0.4897 0.5397 0.7460 0.7273 0.7026 0.4498 0.6359 0.7337 0.7426 0.5821 0.7114 0.6506 0.7499 0.7500 0.6754 0.7275 0.6962 0.6155 0.7381 0.7470 0.7455 0.7480 0.7487 0.7247 0.7335 0.7295 0.7445 0.7448 0.7147 0.7434 0.7202 0.4719 0.2410 0.0556 0.1057 0.2703 0.4882 0.1089 0.0914 0.6229 0.0557 0.4079 0.6223 0.6763 0.7027 0.4104 0.6361 0.6828 0.2962 0.1543 0.6502 0.7365 0.8371 0.8534 0.5546 0.7053 0.7949 0.7333 0.8160 0.8183 0.8549 0.2259 0.5172 0.8434 0.5448 0.6512 0.8274 0.3147 0.1463 0.3639 0.8253 0.7965 0.1312 0.1952 0.8537 0.3071 0.7506 0.8570 0.4149 0.8234 0.8163 0.8518 0.8343 0.8571 0.4396 0.4990 0.8449 0.8564 0.7199 0.8550 0.6574 0.7010 0.8545 0.8421 0.8254 0.6205 0.7775 0.8464 0.8523 0.7359 0.8314 0.7883 0.8571 0.8571 0.8063 0.8422 0.8209 0.7620 0.8493 0.8552 0.8542 0.8559 0.8563 0.8404 0.8462 0.8436 0.8536 0.8537 0.8336 0.8528 0.8373 0.6412 0.3884 0.1054 0.1912 0.4256 0.6561 0.1964 0.1674 0.7676 0.1056 0.5795 0.7672 0.8069 0.8254 0.5820 0.7776 0.8115 0.4570 0.2674 0.7880 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 31 32 6 6 6 7 6 6 6 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 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 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1158.20634 2672.42184 3307.41782 0.99992 0.01249 -0.00294 -0.01247 0.99991 0.00524 0.00300 -0.00520 0.99998 1 0.07478 0.03241 0.02619 1.55822 0.67532 0.54566 122.21 146.16 191.21 276.71 299.69 353.92 362.72 371.82 408.98 484.92 490.39 513.47 554.21 628.35 655.81 744.59 752.47 846.37 907.65 1023.64 1114.96 1230.72 1304.21 1333.03 1371.11 1393.23 1430.95 1456.81 1468.36 1485.40 1493.57 1549.78 1573.42 1601.20 1651.42 1670.01 1675.70 1739.27 1762.01 1796.84 1813.06 1867.05 1875.65 1895.52 1932.42 1962.95 2012.55 2027.91 2062.64 2090.48 2112.55 2119.40 2139.43 2168.61 2185.02 2220.43 2238.41 2249.07 2252.10 2266.73 2356.01 2356.83 2361.69 2365.09 2367.89 2370.58 2375.58 2384.04 2412.16 2644.27 4529.36 4554.98 4595.70 4603.44 4606.17 4607.70 4621.56 4634.10 4639.32 4647.57 4661.74 4682.82 4684.87 4689.89 4693.40 4702.83 4746.26 5370.16 5371.74 5489.39 0.318037 0.329697 0.330641 0.281359 -498.858358 -498.846698 -498.845754 -498.895037 1.652960D-04 MUNgauss RevisionA2.1 retrievium 08-Feb-2023 GDB_13 Smiles: CC1CNCC2C1CC2(C)CN RHF 6-31G(d) (6D,10F) C1 168.162649 |X|Y|Z| 38.236569 24.423708 15.376425 24.306101 8 6 7 7 1 |36.858105| |12.458905|36.858105| |7.497286|12.428721|36.858105| |4.958374|7.633020|13.116875|53.358707| |4.411185|6.439266|7.929505|17.845449|36.858105| |4.817997|7.177004|6.452745|10.295479|12.369904|36.858105| |7.494216|12.434152|7.504276|8.930118|7.414695|12.264710|36.858105| |6.004051|7.054404|5.631702|6.848345|6.217079|8.820380|12.326155|36.858105| |4.257538|5.328646|4.748644|6.767772|7.201810|12.145232|8.794697|12.276525|36.858105| |3.581409|4.222050|3.622924|5.123046|4.861434|7.453468|6.390643|7.452811|12.435086|36.858105| |3.407033|4.020539|3.982045|5.850339|6.200897|7.107525|5.405121|7.303269|12.444080|7.618937|36.858105| |2.826436|3.356485|3.400791|5.299684|5.535725|5.924788|4.273090|4.911582|7.685039|6.387894|13.077770|53.358707| |17.532492|8.772318|6.853492|6.228715|3.860970|3.975162|5.462781|4.520825|3.482827|2.995572|2.914666|3.391198|0.500000| |17.539911|8.769259|5.462355|5.568110|3.819559|4.419069|6.868642|5.635032|4.064536|3.637762|3.203469|3.652577|0.301676|0.500000| |17.538160|8.764162|6.740095|6.253938|4.290647|4.576629|6.712435|6.529155|4.356689|3.568628|3.608453|3.955022|0.301685|0.301703|0.500000| |8.941227|17.459584|9.014043|9.379750|5.576751|6.249101|9.001378|5.365114|4.533473|3.874179|3.480412|4.153616|0.214317|0.213351|0.173602|0.500000| |6.785144|8.828635|17.544906|12.499361|5.715551|4.807466|5.492825|4.336695|3.744426|3.028485|3.251390|3.903944|0.202797|0.139888|0.164451|0.220902|0.500000| |6.933082|8.787215|17.514600|12.582211|7.259880|5.791306|6.575867|5.902403|4.776662|3.539963|4.236671|4.752723|0.173853|0.140482|0.203845|0.174857|0.303886|0.500000| |4.598662|7.026221|9.400082|25.852323|9.371742|6.886898|6.021054|4.402796|4.462092|3.604125|3.780681|4.846670|0.120575|0.109474|0.113442|0.205981|0.223242|0.182350|0.500000| |3.552177|4.829897|5.721728|12.536010|17.548093|8.784131|5.457671|4.800280|5.962213|4.452699|5.670717|7.970117|0.089076|0.088180|0.095799|0.124981|0.128168|0.147275|0.224580|0.500000| 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|3.533998|4.135866|4.362347|6.345892|6.657508|6.444635|5.182793|6.947035|8.805668|5.527518|17.485835|12.167916|0.084753|0.089445|0.106692|0.097030|0.098074|0.136310|0.108983|0.162885|0.249417|0.139072|0.117763|0.220391|0.151594|0.122937|0.140405|0.143390|0.500000| |3.146538|3.518909|3.399025|4.784529|4.634304|5.344763|4.600713|6.495080|8.943585|7.179487|17.535573|12.565016|0.075073|0.084009|0.094078|0.085355|0.079230|0.101219|0.087557|0.119038|0.144652|0.125881|0.114525|0.174428|0.164108|0.144342|0.177995|0.216783|0.304442|0.500000| |2.845976|3.473690|3.647598|6.022151|6.582339|6.336341|4.299952|4.594399|6.838112|5.473440|9.338314|25.888144|0.070422|0.074040|0.080147|0.088668|0.085305|0.102435|0.112406|0.215448|0.186403|0.166303|0.105561|0.123494|0.106326|0.122233|0.171175|0.129725|0.220481|0.182131|0.500000| 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