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0.6893 0.6087 0.3190 0.6165 0.7149 0.3588 0.8059 0.6196 0.6604 0.8393 0.2523 0.7413 0.6375 0.2734 0.4332 0.6910 0.6203 0.7885 0.4508 0.7549 0.1504 0.1307 0.8449 0.8553 0.6633 0.6741 0.8571 0.6780 0.6408 0.8514 0.6801 0.6409 0.7873 0.8569 0.4255 0.8546 0.7380 0.8561 0.8558 0.8567 0.7176 0.7127 0.7401 0.7120 0.8527 0.8060 0.8025 0.7929 0.8381 0.8473 0.8400 0.8571 0.8116 0.7897 0.7677 0.2733 0.5319 0.6663 0.1767 0.4268 0.6566 0.1728 0.8479 0.8518 0.8176 0.8559 0.4733 0.2305 0.2228 0.8571 0.4584 0.8571 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 6 6 7 6 7 6 6 7 6 6 7 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 14.00307 12.00000 14.00307 12.00000 12.00000 14.00307 12.00000 12.00000 14.00307 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 938.46153 3122.59101 3344.32230 0.99996 0.00767 0.00390 -0.00762 0.99991 -0.01143 -0.00398 0.01140 0.99993 1 0.09229 0.02774 0.02590 1.92308 0.57796 0.53964 82.75 101.60 135.47 251.30 349.31 379.23 418.69 419.40 440.26 488.61 505.16 549.38 587.20 615.64 740.40 785.50 879.53 998.55 1073.75 1172.02 1249.79 1288.24 1312.03 1344.51 1384.90 1410.24 1431.01 1442.78 1483.16 1537.25 1539.54 1569.78 1611.45 1665.77 1688.43 1700.74 1735.44 1756.65 1784.43 1840.42 1881.84 1924.05 1970.80 1973.30 2056.56 2073.90 2091.10 2128.05 2133.04 2145.24 2189.24 2230.97 2247.43 2263.22 2282.34 2325.23 2343.42 2359.67 2364.78 2626.44 2632.92 2739.36 4523.59 4564.02 4626.62 4635.71 4649.59 4656.63 4701.35 4725.59 4731.87 4785.60 4859.76 5341.39 5368.21 5459.69 5478.61 5494.50 0.268128 0.279378 0.280322 0.231045 -529.724950 -529.713699 -529.712755 -529.762032 1.652759D-04 MUNgauss RevisionA2.1 retrievium 02-Jan-2023 GDB_13 Smiles: CC1N=CNC1C1(N)CC(N)C1 RHF 6-31G(d) (6D,10F) C1 168.137497 |X|Y|Z| 39.931161 20.230553 16.627628 23.771139 9 6 7 7 2 |36.858105| |12.472324|36.858105| |7.810114|12.961949|53.358707| |5.916927|8.673441|20.723371|36.858105| |5.693752|8.140454|11.473935|13.710594|53.358707| |7.156696|12.193318|10.861999|8.412512|17.673226|36.858105| |6.064097|7.079897|6.895489|5.305519|10.439717|12.465749|36.858105| |6.252335|5.976976|6.352573|4.923962|9.031199|7.780648|13.134014|53.358707| |5.325356|5.687844|5.511545|3.939254|6.652618|7.288524|12.299449|10.447251|36.858105| |3.831699|4.138462|4.467376|3.368352|5.802916|5.493952|8.741304|8.557474|12.367343|36.858105| |3.147710|3.454580|3.861797|2.883601|4.740362|4.323080|5.589867|5.830920|7.524269|13.149483|53.358707| |4.059183|4.708857|5.228541|4.198692|8.032848|7.328909|12.188116|10.217057|8.842740|12.362915|10.243429|36.858105| |17.558713|8.942362|9.793400|5.176526|6.266937|5.362966|4.539644|6.299863|4.215308|3.190063|3.718547|3.322612|0.500000| |17.586017|8.762920|7.638720|4.640830|6.557078|6.412750|6.370823|8.864734|6.389556|4.282307|4.718256|4.229384|0.300577|0.500000| |17.635515|8.765651|9.569504|5.990527|8.012430|6.481558|5.883639|9.654205|4.805924|3.672605|4.036264|3.998925|0.300697|0.302371|0.500000| |8.967731|17.571735|12.451588|6.414187|8.165584|8.782999|5.885310|6.491071|5.476625|3.969159|4.738549|4.279735|0.219548|0.213020|0.174111|0.500000| |4.578090|5.877638|12.643183|17.693732|12.168029|5.813885|4.195007|5.500262|3.250930|2.896954|3.451042|3.566174|0.117513|0.103659|0.132497|0.133743|0.500000| |4.405928|5.902740|8.447875|9.377632|25.955415|9.034781|6.528814|7.543367|4.402251|4.149104|4.746795|6.012458|0.103370|0.108680|0.125546|0.134831|0.218777|0.500000| |5.495331|8.888832|9.057675|6.888862|12.393723|17.501629|9.008368|7.725763|6.800560|5.468193|6.350846|7.148225|0.125082|0.143568|0.134653|0.234416|0.143685|0.225012|0.500000| |4.916475|4.610423|5.102340|3.932302|6.874364|5.717649|9.339302|25.883009|7.166815|6.711663|6.052738|7.178949|0.107485|0.148808|0.151455|0.108830|0.093585|0.125829|0.128342|0.500000| |5.589054|5.582158|6.550526|5.462916|10.480653|7.300371|9.418699|25.885496|5.684352|5.109101|5.070296|6.644695|0.119593|0.148244|0.186660|0.121373|0.127003|0.178938|0.148427|0.326925|0.500000| |5.555004|5.206504|5.107489|3.552473|5.699012|5.777632|8.481666|9.888730|17.582167|8.430966|8.015909|6.192023|0.123070|0.204981|0.139602|0.139374|0.082621|0.103382|0.144134|0.199976|0.146631|0.500000| |5.119211|5.875872|5.624946|3.897809|6.293383|7.069028|8.651131|7.693065|17.564053|8.775439|9.983872|7.026933|0.117186|0.166626|0.121581|0.174298|0.089272|0.116846|0.209646|0.143095|0.127194|0.299005|0.500000| |3.541137|3.617628|4.010527|3.030731|5.121311|4.543495|6.996665|8.452539|8.741192|17.462234|12.194903|8.731823|0.082667|0.110754|0.097322|0.094869|0.073694|0.101456|0.120148|0.209564|0.140138|0.214445|0.174512|0.500000| |2.767898|3.021945|3.495280|2.655715|4.356428|3.763676|4.728900|5.215114|5.619500|9.379898|25.852495|6.714076|0.067475|0.083066|0.073841|0.083579|0.066072|0.091217|0.111922|0.112493|0.095690|0.129400|0.148744|0.218717|0.500000| |2.999269|3.187111|3.562319|2.608226|4.160499|3.769225|4.743180|5.241148|6.741917|9.383382|25.851623|5.622997|0.073354|0.093588|0.077998|0.090567|0.064053|0.083677|0.110919|0.112426|0.092421|0.163226|0.187436|0.218069|0.328723|0.500000| |3.720302|4.560440|5.224065|4.232060|7.927461|7.089102|8.571616|7.556777|7.018983|8.787525|10.013352|17.559582|0.086914|0.105146|0.099422|0.119629|0.100850|0.176259|0.227072|0.143146|0.144829|0.140516|0.184428|0.174624|0.186816|0.149227|0.500000| |3.582171|4.005225|4.717263|3.905542|7.422414|5.806638|8.404820|9.539035|6.188603|8.428724|8.018990|17.545066|0.082875|0.101731|0.102080|0.099586|0.095507|0.161725|0.151656|0.200530|0.191240|0.137449|0.140546|0.214247|0.162802|0.129313|0.298957|0.500000| 529.517213 -2766.279047 1016.667964 -73.899156 -1293.993026 763.999945 -529.993081 2.000899 402FFFFFFFFFFFFF 41995D273FFFFFFA 4131A4F9E9BD37A3 40D9580000000000 C01FFFFFFFFFFFFE 4163D4FD80000000