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1.6478 1.7289 1.7233 1.7228 1.9086 19.1669 13.7498 6.3998 6.2346 6.4667 6.5664 6.7642 6.6354 6.8653 6.8696 6.9279 6.9414 7.0907 7.1634 7.3559 7.6287 8.9725 2.7844 0.2696 1.2102 0.4650 1.5493 5.4812 2.3045 5.1492 1.8648 1.1707 2.2706 3.6104 3.1372 25.3337 39.8659 2.6919 15.2524 14.4594 17.4004 12.0301 1.7190 14.7375 41.7300 2.6012 15.2521 1.9549 1.9304 9.3761 12.1499 3.4103 10.8037 14.0276 39.9809 1.2529 34.5124 61.4051 1.6259 3.6011 0.4745 4.1158 31.9672 20.7420 106.2786 24.6888 32.9737 4.5578 12.6610 7.3342 12.8549 31.4561 16.9888 42.2817 5.8485 3.5645 0.9482 2.1913 0.9102 0.7964 187.8806 181.6716 47.5494 31.5239 18.0112 65.8853 53.6030 40.1131 59.2379 15.5068 32.8066 31.0307 18.1393 41.2487 8.8368 9.8832 0.6358 2.3102 1.0894 0.1096 0.7387 1.5124 0.3814 0.4155 0.5337 3.4636 0.9259 0.5341 5.8654 2.8049 5.6151 2.5006 4.5916 2.9343 8.6083 8.2473 3.0428 5.8221 4.5133 3.0850 8.3983 4.6762 9.6711 1.1968 6.4802 1.6944 6.1833 2.9923 8.3264 2.6806 1.7887 0.7986 9.4845 7.4500 7.1368 4.5274 7.1061 12.7300 3.0249 13.6070 5.0227 4.1376 5.0778 3.0503 4.2533 2.9887 5.7507 1.7661 1.9934 13.6788 21.8437 10.3505 20.3609 13.8578 6.1658 36.7463 62.7178 134.4988 99.7749 54.7840 65.2156 141.8411 131.4388 78.8600 88.5933 72.3949 21.1908 65.8498 48.3695 111.6510 80.4515 125.7660 0.7481 0.7418 0.6018 0.7362 0.5992 0.7500 0.7496 0.2966 0.4764 0.7180 0.2370 0.7189 0.1171 0.6451 0.6566 0.1680 0.6835 0.1085 0.2131 0.1975 0.2172 0.7146 0.7395 0.7207 0.2969 0.3483 0.6042 0.4122 0.5404 0.6773 0.1485 0.2596 0.4972 0.3859 0.7358 0.7272 0.6702 0.4567 0.7057 0.7500 0.7497 0.4875 0.3029 0.7460 0.5587 0.3868 0.5149 0.7315 0.7351 0.6791 0.6879 0.5796 0.7382 0.7467 0.7114 0.6381 0.6494 0.7438 0.2008 0.2991 0.2086 0.0277 0.2978 0.5017 0.3655 0.0714 0.6396 0.5468 0.5112 0.3227 0.6352 0.4636 0.3674 0.2127 0.3192 0.8559 0.8518 0.7514 0.8480 0.7494 0.8571 0.8569 0.4575 0.6453 0.8359 0.3831 0.8364 0.2096 0.7842 0.7927 0.2877 0.8120 0.1958 0.3513 0.3299 0.3569 0.8335 0.8503 0.8377 0.4578 0.5167 0.7532 0.5838 0.7016 0.8076 0.2586 0.4122 0.6642 0.5569 0.8478 0.8421 0.8025 0.6271 0.8275 0.8571 0.8569 0.6555 0.4650 0.8545 0.7169 0.5579 0.6798 0.8449 0.8474 0.8089 0.8151 0.7338 0.8494 0.8550 0.8313 0.7791 0.7874 0.8531 0.3344 0.4605 0.3452 0.0540 0.4589 0.6682 0.5353 0.1333 0.7802 0.7070 0.6766 0.4879 0.7769 0.6335 0.5374 0.3508 0.4839 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 1001.52515 2762.31211 3034.15786 0.99996 0.00881 0.00250 -0.00887 0.99963 0.02577 -0.00227 -0.02579 0.99966 1 0.08648 0.03136 0.02855 1.80199 0.65334 0.59481 92.29 119.45 151.77 209.93 283.70 340.99 345.89 391.46 551.42 573.11 659.96 668.50 733.70 804.57 874.79 896.31 1022.22 1135.43 1147.67 1232.99 1278.22 1287.70 1322.78 1404.92 1416.52 1470.07 1486.83 1530.17 1568.94 1586.07 1662.42 1668.53 1711.42 1741.90 1784.87 1805.03 1830.98 1869.33 1875.62 1944.62 1954.85 2014.41 2018.35 2049.68 2058.12 2135.26 2148.44 2151.41 2196.92 2226.03 2253.24 2286.30 2326.84 2348.23 2352.50 2362.34 2362.79 2409.59 2692.19 2717.35 4579.65 4597.31 4615.73 4650.40 4663.69 4676.00 4681.04 4690.56 4703.18 4721.20 4751.03 4778.74 4867.87 4941.10 5412.91 0.254736 0.265342 0.266286 0.218172 -512.552572 -512.541966 -512.541022 -512.589136 1.613751D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1CCN1N1C=CCCC1=N RHF 6-31G(d) (6D,10F) C1 165.126598 |X|Y|Z| 37.909138 16.855100 20.776556 23.678250 10 6 7 8 2 |36.858105| |12.562120|36.858105| |7.206232|12.332348|36.858105| |5.542117|8.943887|12.361113|36.858105| |7.574938|12.975276|9.157065|12.991223|53.358707| |5.670364|7.643116|5.646435|7.620726|18.765711|53.358707| |4.710135|5.339050|4.310770|5.501488|11.044353|18.510319|36.858105| |3.612636|3.977494|3.371270|4.167362|7.235484|10.780754|14.428352|36.858105| |3.165808|3.589241|3.088359|3.781748|6.150078|9.049967|7.778839|12.661798|36.858105| |3.587899|4.222435|3.466030|4.143630|6.915808|10.649112|6.920787|7.702283|12.448627|36.858105| |4.543955|6.048259|4.752312|6.023921|10.658989|18.747831|7.856324|6.652988|7.469029|12.538367|36.858105| |4.362572|6.148320|5.130240|6.196640|9.294955|11.271162|5.337742|4.643883|5.199690|7.716276|15.113954|53.358707| |17.527769|8.837851|6.323720|4.604873|7.536253|6.005452|3.734606|3.020368|2.736447|3.114657|3.826993|5.241115|0.500000| |17.533320|8.839365|5.367438|4.691126|9.120634|7.983184|5.078283|3.932171|3.417439|3.912030|4.749271|5.911640|0.301478|0.500000| |17.555213|8.835465|6.686697|5.345207|9.450882|6.977814|4.616711|3.528877|2.995155|3.236661|3.977604|5.090685|0.300045|0.300850|0.500000| |8.852248|17.608423|8.752315|7.108668|12.201128|9.590852|4.804977|3.786328|3.622072|4.540639|6.654393|10.307517|0.212687|0.211229|0.173263|0.500000| |5.701206|8.491881|17.619727|8.500170|8.694882|6.271645|3.584850|2.937520|2.791844|3.177044|4.249381|6.673002|0.154730|0.124526|0.142841|0.217375|0.500000| |6.910096|8.640515|17.582596|8.639272|9.697651|6.397736|3.912485|3.094697|2.772965|3.004655|3.887682|5.466787|0.173251|0.140137|0.205353|0.173748|0.299265|0.500000| |4.550069|7.005756|8.664190|17.642268|12.104282|9.503082|4.959716|4.008083|3.890188|4.394292|6.555353|10.317672|0.110125|0.112033|0.117709|0.184174|0.214838|0.173025|0.500000| |4.631522|6.297186|8.438560|17.566071|12.091009|8.439810|5.184006|4.030494|3.561470|3.664446|4.891611|6.528843|0.108793|0.111351|0.133262|0.142272|0.177629|0.212761|0.298219|0.500000| |5.056313|5.329554|4.393096|5.377382|10.688035|12.566631|17.785938|9.037431|5.518908|5.013908|5.720415|5.944951|0.109022|0.149115|0.147822|0.125452|0.099045|0.116327|0.126561|0.147868|0.500000| |3.207107|3.385179|2.946971|3.532542|5.880883|7.700284|9.188504|17.739587|8.479497|5.536620|4.840685|5.010751|0.075642|0.096826|0.089357|0.088666|0.071866|0.077260|0.093372|0.097974|0.216909|0.500000| |2.869412|3.314834|2.988972|3.753201|5.703403|7.830624|6.342733|8.878650|17.491765|8.803920|6.521466|6.751231|0.069739|0.083523|0.076238|0.092585|0.075899|0.074625|0.110413|0.100505|0.133413|0.191364|0.500000| |2.800492|3.062044|2.652830|3.121949|4.982246|6.759720|5.791388|8.867564|17.554240|8.870053|5.496542|5.712040|0.068492|0.084900|0.073909|0.086421|0.067539|0.067204|0.088700|0.082455|0.125801|0.211796|0.303770|0.500000| |3.112088|3.660637|3.130084|3.673443|5.706924|7.793569|5.034288|5.564800|8.762050|17.582152|8.951450|9.958324|0.077362|0.092403|0.078069|0.112011|0.082258|0.075433|0.112195|0.090842|0.109287|0.121981|0.215992|0.207411|0.500000| |3.725982|4.152178|3.284457|3.714059|6.393687|9.265554|6.313106|6.830181|8.887774|17.519337|9.033852|8.626551|0.090289|0.118063|0.092022|0.125344|0.083702|0.080165|0.105737|0.091177|0.134027|0.145653|0.174011|0.220381|0.302202|0.500000| |3.645356|4.736741|4.106439|4.728265|6.855489|8.234286|4.442546|4.154696|4.975377|7.603684|10.204150|25.871949|0.092334|0.102632|0.087950|0.160233|0.112955|0.092978|0.158056|0.108070|0.102236|0.093666|0.134000|0.116129|0.238498|0.174413|0.500000| 512.344336 -2675.357125 982.961417 -72.067779 -1252.119151 739.311840 -512.807311 2.000904 BC11B578BFFFFFFE 4196679F07FFFFFE 412FDD53F49F49F2 40F1FB0000000000 4010000000000000 418D273400000002