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1.7101 1.6806 1.6526 1.6739 1.7878 1.8427 11.3643 20.3985 6.3141 6.2392 6.6071 6.3115 6.5811 6.4997 6.7809 6.5991 6.9066 6.9183 6.9595 7.0210 7.0846 7.2838 7.5200 0.9363 0.2471 0.5895 0.1759 0.6749 0.2294 0.0836 0.9818 2.4128 3.4165 1.5213 0.4707 1.2197 1.1565 6.4145 6.2882 13.6786 7.3728 2.2809 3.2815 25.7421 6.8227 4.4777 1.6185 4.8213 1.9057 0.7252 3.5900 2.0653 11.8701 6.2523 20.0416 6.7439 7.0441 19.1643 1.2620 3.0265 1.9087 15.1158 2.2521 2.9732 4.5644 5.9475 4.9225 8.0834 2.3700 2.6775 8.7318 6.9891 2.4561 1.7319 5.6457 3.8357 2.8075 4.6408 2.7820 1.1917 1.4856 2.1108 1.4542 57.4909 90.6319 2.7694 49.3771 28.3190 117.2848 39.0648 41.3515 42.7165 41.5485 28.2496 28.1632 58.1032 10.8549 26.3180 1.5849 1.1629 0.7524 0.5575 1.3369 0.2274 0.7815 3.5797 3.3254 2.2617 4.7648 7.5557 1.4031 7.1305 3.3015 5.8641 8.6887 4.8778 1.5937 9.8110 7.6357 7.3025 4.5274 3.2290 4.7700 6.7889 2.6203 4.6589 3.6302 7.3965 4.7171 3.5662 2.5697 7.9985 3.1055 19.0271 12.4874 10.0604 3.6931 5.3141 4.7638 3.0955 1.6953 2.5721 8.2876 6.8375 1.4141 3.1667 13.1224 2.7675 12.1531 17.3582 10.5379 37.5128 20.1249 11.7826 18.0242 16.6209 61.5188 222.7304 70.3793 231.2877 53.7445 76.5595 97.1283 134.3093 126.3671 121.9949 105.0833 64.5544 60.0758 51.6838 66.8198 103.6458 151.8170 0.6584 0.6864 0.6959 0.7276 0.5169 0.6813 0.5456 0.6827 0.7447 0.5752 0.7411 0.1068 0.4846 0.1698 0.7151 0.6046 0.1909 0.7274 0.5766 0.0282 0.5428 0.6663 0.6181 0.7315 0.1732 0.5384 0.7412 0.6787 0.6942 0.6829 0.5443 0.6682 0.7420 0.3150 0.7403 0.4578 0.2735 0.6991 0.6410 0.7028 0.7250 0.7500 0.6745 0.7499 0.7084 0.4321 0.7499 0.3484 0.4987 0.4983 0.5808 0.7100 0.6119 0.6832 0.7134 0.7322 0.5492 0.4469 0.2143 0.2908 0.4106 0.0647 0.7174 0.0800 0.2457 0.2208 0.7386 0.1213 0.4180 0.6804 0.7468 0.6010 0.7312 0.5249 0.1858 0.7940 0.8141 0.8207 0.8424 0.6816 0.8104 0.7060 0.8114 0.8537 0.7303 0.8513 0.1930 0.6529 0.2903 0.8339 0.7536 0.3205 0.8422 0.7314 0.0548 0.7036 0.7998 0.7640 0.8449 0.2953 0.7000 0.8513 0.8086 0.8195 0.8116 0.7049 0.8011 0.8519 0.4791 0.8508 0.6280 0.4295 0.8229 0.7812 0.8255 0.8406 0.8571 0.8056 0.8571 0.8293 0.6034 0.8571 0.5168 0.6655 0.6652 0.7348 0.8304 0.7593 0.8118 0.8328 0.8454 0.7090 0.6177 0.3529 0.4506 0.5822 0.1215 0.8354 0.1481 0.3945 0.3618 0.8496 0.2164 0.5896 0.8098 0.8551 0.7508 0.8447 0.6884 0.3133 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 6 6 6 6 7 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 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 1482.43147 1691.07633 2289.72777 0.99801 0.06236 0.00972 -0.06210 0.99776 -0.02466 -0.01124 0.02401 0.99965 1 0.05843 0.05122 0.03783 1.21742 1.06721 0.78819 116.50 166.02 222.02 244.31 281.63 352.11 382.51 427.69 490.75 596.86 612.04 782.54 814.88 859.88 897.38 1005.15 1067.06 1169.45 1206.57 1234.31 1247.14 1326.45 1367.02 1445.90 1490.01 1499.40 1552.58 1565.74 1584.72 1599.32 1654.56 1688.16 1719.82 1748.55 1766.22 1778.11 1800.75 1820.74 1887.70 1919.99 1939.81 1965.24 2022.53 2034.21 2099.51 2115.35 2128.60 2150.73 2183.37 2240.18 2256.02 2337.66 2350.47 2352.22 2357.20 2363.03 2390.36 2416.09 2570.58 2769.60 4573.55 4588.73 4607.93 4609.90 4622.61 4628.07 4651.21 4664.69 4687.59 4698.27 4713.93 4728.41 4737.27 4847.11 4895.25 0.254437 0.264584 0.265528 0.219023 -479.398543 -479.388396 -479.387452 -479.433957 1.559785D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: CC1C=CC2=C(C)CN3CCC123 RHF 6-31G(d) (6D,10F) C1 161.120450 |X|Y|Z| 28.184829 25.759606 18.163944 23.625894 10 6 7 9 1 |36.858105| |12.435160|36.858105| |7.515419|12.471708|36.858105| |5.729786|7.994898|14.333609|36.858105| |5.943934|8.035853|8.418507|12.950654|36.858105| |4.948073|5.585410|5.463104|7.303179|14.409015|36.858105| |3.816978|4.040802|4.250170|5.628377|7.476592|12.712326|36.858105| |5.024542|5.295719|4.476684|5.082954|8.212790|12.501565|7.224725|36.858105| |6.158607|7.085374|5.102267|5.242935|8.054828|7.977736|4.992028|12.994428|53.358707| |4.489856|5.524009|4.312956|4.443205|6.161556|5.857902|4.109409|7.686064|17.575233|36.858105| |4.916247|7.244355|5.698769|5.669873|7.318903|5.673882|3.986447|5.899801|12.032655|12.395458|36.858105| |7.390682|12.317850|8.076538|7.997043|12.696626|8.137330|5.001705|8.007324|17.537108|9.037963|12.322682|36.858105| |17.537089|8.777024|6.767679|4.970432|4.698047|3.973052|3.266594|3.920779|6.227608|3.635165|4.039510|5.419605|0.500000| |17.575393|8.807937|5.485163|4.533135|5.029772|4.483520|3.481975|5.036828|8.884100|4.728638|4.804237|6.656514|0.300571|0.500000| |17.559645|8.772160|6.878293|5.976555|6.411266|5.711692|4.477036|5.596059|8.238217|4.238017|4.432330|6.784971|0.301424|0.301289|0.500000| |8.897596|17.537903|8.776554|5.943043|5.809074|4.368746|3.328931|4.331982|8.009988|5.209476|7.108531|8.707614|0.213040|0.213677|0.173448|0.500000| |6.244432|8.318659|17.705153|8.926027|5.762159|4.226578|3.542499|3.586741|5.449841|3.523256|4.498515|5.627538|0.180064|0.131078|0.157099|0.202741|0.500000| |4.462402|5.570495|8.886469|17.741610|8.369278|6.055576|5.462792|4.233228|5.642437|3.668998|4.477228|5.586503|0.113571|0.101722|0.131801|0.126276|0.205644|0.500000| |3.773084|3.735194|3.824986|4.720109|5.879089|8.893215|17.514437|6.615857|6.221501|3.664665|3.469241|4.376635|0.090464|0.096803|0.127270|0.086009|0.090752|0.126653|0.500000| |3.223934|3.446291|3.559522|4.535349|5.849606|8.878185|17.517692|6.389109|6.103032|3.959124|3.721965|4.313883|0.077746|0.084041|0.101173|0.081747|0.084286|0.124490|0.302714|0.500000| |3.625853|3.902423|4.427619|6.170174|6.971684|8.863273|17.576191|5.375123|5.726550|3.590854|3.693697|4.552026|0.088764|0.089552|0.116875|0.089841|0.104574|0.184660|0.300972|0.301406|0.500000| |3.943281|4.191946|3.667483|4.153870|6.106120|8.654404|6.369861|17.511615|12.302827|7.470263|5.274744|6.002912|0.089554|0.112008|0.118036|0.100807|0.084455|0.100672|0.161251|0.180294|0.132799|0.500000| |5.092828|4.785568|4.056109|4.436796|6.321889|8.882164|6.583940|17.495265|12.237506|5.684886|4.600319|6.173643|0.111196|0.145536|0.167259|0.109504|0.093021|0.105331|0.195100|0.158002|0.137911|0.303771|0.500000| |3.716406|4.416780|3.759289|4.076718|5.635882|5.855733|4.304072|7.488560|12.055992|17.546781|8.603175|6.735823|0.085982|0.106364|0.101342|0.114472|0.086860|0.097307|0.104497|0.121471|0.102834|0.241300|0.150726|0.500000| |4.090044|4.747340|3.678922|3.641003|4.649285|4.482585|3.385301|5.843933|12.084070|17.576811|8.525250|6.509681|0.094434|0.125595|0.104938|0.132258|0.086690|0.085584|0.086745|0.091480|0.083397|0.163546|0.134037|0.300707|0.500000| |4.067191|5.753426|5.312614|5.707361|6.935045|5.411416|3.997007|5.120559|8.719781|8.521229|17.596032|8.503282|0.096633|0.107458|0.105553|0.155423|0.119619|0.131412|0.093920|0.106239|0.105652|0.133384|0.111755|0.215241|0.175781|0.500000| |4.772439|6.956332|5.306076|4.820858|5.496164|4.385960|3.290641|4.603217|9.060954|8.597344|17.583157|8.584991|0.113147|0.132558|0.113771|0.225707|0.123107|0.108685|0.081943|0.085570|0.086433|0.116094|0.106961|0.174360|0.215034|0.300018|0.500000| 479.413534 -2581.849714 959.994585 -69.217687 -1211.659282 732.006304 -479.652979 2.000499 405F00000000000E 418BF1EF6FFFFFFA 412452DCAE8BA2E4 40F0EFFFFFFFFFFF C044000000000000 4187E4D638000000