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0.7396 0.7357 0.1565 0.7163 0.6840 0.7206 0.6717 0.7154 0.6938 0.7268 0.7428 0.7358 0.7336 0.6507 0.6190 0.7301 0.3258 0.5008 0.7496 0.7047 0.5276 0.7328 0.7469 0.0169 0.0832 0.1559 0.2430 0.4001 0.7465 0.7116 0.7259 0.6245 0.3995 0.5037 0.6648 0.7643 0.8159 0.8214 0.5176 0.3315 0.7660 0.4283 0.8493 0.8074 0.8136 0.5379 0.8211 0.8353 0.8569 0.2297 0.7426 0.3240 0.2484 0.7832 0.2405 0.7458 0.3528 0.6638 0.1761 0.7414 0.6464 0.8521 0.5040 0.8431 0.7697 0.7918 0.8483 0.7241 0.8366 0.7508 0.6073 0.3630 0.6893 0.7601 0.7908 0.5343 0.7150 0.7394 0.8526 0.6926 0.8541 0.8568 0.6960 0.8032 0.8503 0.8477 0.2706 0.8347 0.8123 0.8376 0.8036 0.8341 0.8192 0.8418 0.8524 0.8478 0.8464 0.7884 0.7646 0.8440 0.4915 0.6674 0.8569 0.8268 0.6907 0.8458 0.8551 0.0332 0.1536 0.2698 0.3909 0.5715 0.8549 0.8315 0.8412 0.7689 0.5709 0.6700 0.7987 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 7 7 6 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 14.00307 14.00307 12.00000 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 1227.89234 2481.04198 3218.86338 0.99999 -0.00490 0.00011 0.00490 0.99994 -0.01016 -0.00006 0.01016 0.99995 1 0.07054 0.03491 0.02691 1.46979 0.72741 0.56068 83.17 150.23 220.79 254.30 276.00 320.79 350.37 408.74 444.47 469.28 487.89 609.34 663.60 692.31 696.02 776.85 886.75 957.67 1054.67 1141.86 1223.56 1249.56 1313.61 1332.00 1388.90 1427.41 1460.28 1522.32 1554.21 1586.45 1623.75 1676.42 1692.64 1727.26 1727.96 1758.69 1811.75 1828.03 1865.26 1891.99 1918.57 1930.15 1945.57 1998.81 2020.49 2039.89 2062.88 2103.58 2177.37 2190.13 2203.62 2226.05 2228.84 2249.27 2251.85 2270.83 2330.87 2338.73 2345.93 2349.17 2361.13 2362.64 2369.25 2382.93 2407.73 2774.59 4528.08 4575.09 4588.58 4593.70 4595.41 4601.23 4602.59 4617.99 4625.70 4636.08 4644.41 4656.76 4667.72 4679.93 4688.89 4702.39 4756.21 4774.32 0.291320 0.302509 0.303454 0.254655 -497.692745 -497.681555 -497.680611 -497.729410 1.636726D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1CN2N=C(C)CCCCC12 RHF 6-31G(d) (6D,10F) C1 166.146999 |X|Y|Z| 25.389587 37.104006 14.858504 24.100007 10 6 7 8 2 |36.858105| |12.544472|36.858105| |7.200559|12.356894|36.858105| |5.515641|9.149849|13.078245|53.358707| |4.204899|5.700829|7.850209|18.669760|53.358707| |3.459618|4.475803|5.340081|11.461292|20.595221|36.858105| |2.825344|3.395132|3.987772|7.117302|11.009026|12.615017|36.858105| |3.192952|4.118779|4.408115|9.027144|10.276539|12.491281|7.483745|36.858105| |3.426782|4.611777|4.656034|9.273404|8.236262|7.175985|4.825922|12.374674|36.858105| |4.068818|5.536859|4.783803|8.902202|6.983145|5.379251|3.851400|7.226119|12.316190|36.858105| |5.193015|7.070515|5.485871|10.207971|7.769023|5.560329|3.986779|6.291777|7.255994|12.432240|36.858105| |7.220848|12.348857|9.164429|17.693203|10.597408|6.190697|4.303467|5.670626|5.987197|7.383920|12.517986|36.858105| |17.536613|8.815904|6.340152|6.319634|4.975577|3.037866|2.537816|2.812314|3.042480|3.500713|4.135070|5.364499|0.500000| |17.531003|8.810956|5.357623|6.325573|4.976070|3.154618|2.604953|3.029327|3.288986|4.078739|5.287435|6.371455|0.301937|0.500000| |17.545254|8.801129|6.634749|7.090055|5.815714|3.478426|2.912567|3.101961|3.174667|3.635206|4.718378|6.644844|0.301462|0.301319|0.500000| |8.851859|17.555194|8.779823|10.155459|6.590726|4.047240|3.093810|3.971031|4.811653|6.032964|6.710902|8.759018|0.211859|0.211321|0.172904|0.500000| |5.742292|8.384514|17.574114|12.056604|8.583896|4.640865|3.611850|3.962261|4.317413|4.260848|4.460211|6.289073|0.157370|0.124642|0.143820|0.212524|0.500000| |6.842728|8.669860|17.504701|12.216537|10.031361|4.973342|3.976241|3.919311|3.877170|3.932273|4.643257|7.348791|0.169584|0.139586|0.203540|0.172764|0.298374|0.500000| |2.847819|3.345688|4.053301|6.769191|10.612147|8.906755|17.625978|5.485756|3.998761|3.369913|3.597187|4.088326|0.071579|0.071885|0.083304|0.083107|0.101990|0.118065|0.500000| |2.660289|3.113487|3.469548|6.050184|8.363367|8.856235|17.520765|6.850354|4.424740|3.686689|3.890511|3.990420|0.065983|0.069507|0.076632|0.079059|0.086574|0.096550|0.299809|0.500000| |2.518575|3.010087|3.523411|6.068779|8.472604|8.862566|17.527689|6.744600|4.600185|3.540730|3.472108|3.649552|0.063993|0.064873|0.071094|0.078326|0.092324|0.095964|0.299715|0.302632|0.500000| |2.721653|3.390106|3.683018|6.885264|8.026033|9.122332|7.425204|17.525005|8.926118|5.467500|4.668304|4.310910|0.068143|0.071958|0.073781|0.092245|0.095772|0.092931|0.147039|0.189767|0.218604|0.500000| |3.094104|3.835467|3.888149|7.499222|8.312979|8.945672|6.631236|17.496154|8.745846|6.857051|6.576693|5.398662|0.074840|0.083515|0.084523|0.101593|0.095431|0.098825|0.138995|0.196733|0.159457|0.307661|0.500000| |3.517517|4.873530|5.271125|10.309931|8.700209|6.865808|4.650903|8.878231|17.646831|8.782326|6.018965|5.790044|0.088676|0.091223|0.089529|0.144705|0.143195|0.117395|0.110820|0.112745|0.126224|0.204617|0.173893|0.500000| |2.911483|3.714584|3.711198|6.696736|6.255131|5.476274|4.173494|8.975315|17.519555|8.914292|5.514133|4.512796|0.073270|0.078989|0.075210|0.109491|0.098659|0.088457|0.096452|0.109561|0.115994|0.234751|0.203463|0.305078|0.500000| |4.273123|5.904455|4.903783|8.271500|6.176665|4.481051|3.329430|5.456286|8.856522|17.537959|8.834672|6.626426|0.104830|0.119207|0.101708|0.201999|0.126484|0.108629|0.083301|0.087131|0.086680|0.123959|0.138966|0.228725|0.201417|0.500000| |3.477745|4.352479|3.776917|6.547584|5.582847|4.445249|3.424719|6.084948|8.832793|17.517075|8.985582|5.481807|0.084412|0.100017|0.087661|0.130599|0.095332|0.090060|0.083137|0.094279|0.088859|0.138055|0.177149|0.177494|0.233127|0.305185|0.500000| |5.475236|6.624269|4.726943|7.629225|5.998634|4.233240|3.269621|4.670351|5.387891|8.860977|17.501828|8.916978|0.119998|0.170799|0.134120|0.182310|0.109686|0.114148|0.083971|0.089910|0.080618|0.103577|0.137547|0.130561|0.124900|0.215280|0.219180|0.500000| |4.330745|5.362950|4.595302|8.492938|7.562108|5.864752|4.351531|6.771553|6.559160|8.867795|17.528314|8.913945|0.097749|0.122630|0.116352|0.136848|0.105320|0.115154|0.106926|0.123942|0.102775|0.138193|0.228031|0.144740|0.145419|0.173936|0.219053|0.305784|0.500000| |6.998369|8.848385|7.535088|12.312739|10.002193|5.851102|4.377410|5.007527|4.768043|5.496782|8.872077|17.450801|0.142051|0.172035|0.209209|0.173990|0.147022|0.204908|0.119619|0.115794|0.100006|0.109069|0.139820|0.126179|0.105218|0.135636|0.125017|0.202562|0.229356|0.500000| 497.661665 -2686.564752 999.822480 -71.700307 -1260.780914 762.796846 -497.984068 2.000648 BD0F000000000005 4180A81BA7FFFFFD 41172CAC0B216428 40F538D000000001 4030000000000000 418D048C10000003