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0.9090 1.0456 0.0613 0.2956 0.1459 1.7591 0.4771 0.8886 0.9431 1.0798 0.2817 0.7008 3.7422 1.6960 29.4248 17.2509 4.6615 1.5258 1.0274 4.9536 23.6701 1.3907 9.2234 35.7285 44.2416 5.8221 5.0209 3.6806 22.6432 2.3180 33.8197 9.4508 27.3255 5.3122 29.2857 0.5517 12.7896 4.8237 3.8577 3.9005 3.1200 4.8902 15.6553 8.7380 2.9712 3.7210 15.6419 5.4939 1.6129 12.2980 2.0816 24.4003 22.2912 30.5230 19.8972 31.1966 24.8747 19.7647 0.7416 14.9900 19.7443 8.5771 51.6696 16.5185 12.4416 11.4288 1.6860 1.2949 9.4717 1.9078 2.3531 0.3039 2.4560 0.0599 2.3301 0.5533 3.1583 1.3660 3.9709 1.3227 6.2183 1.1124 8.5033 5.6395 0.7980 4.4226 11.0135 10.3458 11.9649 2.8715 1.9336 11.6710 3.8354 2.5337 6.6160 10.1932 1.5878 3.4802 3.7683 2.5160 0.8511 15.1702 5.2291 5.8645 0.6999 5.6750 17.0227 21.9224 13.1418 10.8580 5.1097 68.8712 5.4616 6.2419 36.0328 19.5055 10.4429 16.8713 13.7850 13.4549 36.1534 14.9769 264.0921 30.1757 212.4913 78.6198 60.9208 49.0483 96.6713 57.0776 36.5685 42.9993 152.8208 109.3859 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2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 6 6 6 6 7 7 6 7 6 6 6 6 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 14.00307 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 1388.42964 1882.15676 2760.54978 0.99669 0.08115 0.00383 -0.08112 0.99668 -0.00746 -0.00442 0.00713 0.99996 1 0.06238 0.04602 0.03138 1.29984 0.95887 0.65376 88.12 154.72 198.51 231.04 265.60 313.01 352.29 396.21 443.45 455.57 494.23 648.80 733.26 805.36 898.07 953.90 1019.63 1043.75 1070.43 1154.14 1218.37 1249.47 1374.43 1398.35 1429.30 1454.19 1540.53 1550.11 1627.82 1632.38 1646.72 1656.01 1763.55 1791.37 1796.24 1858.15 1891.14 1914.49 1977.95 2003.88 2082.17 2104.41 2142.45 2196.86 2229.20 2259.29 2269.11 2279.28 2304.95 2348.24 2362.65 2375.56 2391.11 2405.81 2514.57 2692.88 4630.59 4636.76 4707.28 4732.13 4765.72 4783.87 4791.14 4802.15 4809.62 4830.59 4940.70 4955.23 5023.91 0.227793 0.238586 0.239530 0.191394 -511.381336 -511.370544 -511.369599 -511.417735 1.614489D-04 MUNgauss RevisionA2.1 retrievium 02-Nov-2022 GDB_13 Smiles: CC1C(C)N1N1C=NC=C1C=C RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 26.460405 31.311227 14.665882 22.989786 8 6 7 5 3 |36.858105| |12.583529|36.858105| |7.269446|12.931374|36.858105| |6.143359|7.283892|12.602381|36.858105| |7.137867|12.980540|12.990106|7.279338|53.358707| |6.190064|7.685713|7.793177|6.500657|18.594830|53.358707| |6.142069|6.180393|5.427636|4.938331|10.547531|19.247319|36.858105| |4.457595|4.411242|4.211507|4.142125|7.330013|11.810693|14.728584|53.358707| |3.898454|4.139788|4.351409|4.405854|7.376848|11.988971|9.046391|19.073419|36.858105| |4.373920|5.122948|5.877418|5.676967|10.539908|18.787363|8.697166|11.544101|14.000080|36.858105| |3.569685|4.308917|5.406762|5.326360|8.411928|10.141910|5.266850|7.080146|7.521417|13.029001|36.858105| |3.396963|4.316596|5.642368|5.101132|8.335400|8.192597|4.316555|5.485542|5.090830|7.582443|14.391171|36.858105| |17.545909|9.006412|6.253421|5.615948|7.442635|6.378293|4.563920|4.878511|3.237219|3.600227|3.098498|3.019330|0.500000| |17.569875|8.835905|5.455771|4.626240|8.220587|7.551778|6.130331|6.060974|3.715643|3.988450|3.228585|3.063851|0.302762|0.500000| |17.648653|8.705158|6.696142|6.741759|8.848933|8.957508|6.876273|6.933672|4.379826|4.765806|3.762691|3.429129|0.302342|0.301356|0.500000| |8.812064|17.691699|8.732185|5.422047|12.426875|7.888607|4.944027|5.058595|3.500497|4.213671|3.723388|3.891858|0.212568|0.213286|0.171768|0.500000| |5.442088|8.706846|17.691228|8.763702|12.315339|7.952711|4.297769|4.779743|3.705390|4.910301|5.008824|5.829216|0.140900|0.122367|0.136878|0.215705|0.500000| |6.643793|6.732693|8.753318|17.630392|9.181125|9.701551|5.796365|6.653950|5.052631|6.143016|5.190547|4.561672|0.160075|0.139125|0.236089|0.136777|0.171799|0.500000| |4.612741|5.481173|8.899789|17.598033|8.386413|7.951929|4.397340|5.324735|4.441969|5.867444|6.240039|6.032520|0.118381|0.103627|0.138927|0.122745|0.214418|0.302474|0.500000| |5.720363|6.233774|8.940972|17.544561|7.494434|6.591957|4.003040|4.672683|3.552488|4.291765|4.130519|4.093895|0.162046|0.119941|0.168952|0.138654|0.207867|0.301450|0.301429|0.500000| |7.254536|6.486243|5.037405|4.457691|9.345949|12.239238|17.852860|12.354207|6.058181|5.933958|4.148865|3.626512|0.143563|0.229312|0.213786|0.148363|0.112163|0.142613|0.107042|0.105319|0.500000| |3.220520|3.371774|3.581217|3.720714|5.725970|8.077440|6.096769|12.194358|17.787135|8.736359|6.537176|4.539372|0.076759|0.085913|0.099688|0.081455|0.087760|0.116289|0.107397|0.086118|0.128296|0.500000| |3.074535|3.527524|4.278401|4.500913|6.308767|7.585071|4.438117|6.416197|6.970348|8.967644|17.681797|9.213439|0.075609|0.078123|0.091402|0.086016|0.111625|0.125430|0.148916|0.101314|0.099309|0.195198|0.500000| 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