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163.11095 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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 47.0603 62.5099 105.0812 114.2394 217.8894 267.4504 280.9335 322.4756 330.8438 366.9145 377.2933 423.0550 466.5576 507.2985 518.3921 586.8421 676.0905 743.9353 808.1634 815.8694 832.9443 861.1877 914.4980 927.4963 975.8738 1001.5786 1027.9182 1055.1019 1076.0733 1084.7244 1105.0990 1161.9932 1209.1194 1223.0205 1254.0015 1297.5768 1315.6573 1338.6981 1410.9820 1430.3536 1463.4080 1482.1498 1524.6682 1524.9395 1542.2432 1562.0310 1571.1103 1630.0509 1635.7441 1637.8179 1641.2473 1649.1867 1670.5186 1884.0451 1964.7950 2416.5047 3193.2060 3201.0482 3207.4055 3215.2871 3239.1271 3249.6631 3261.5445 3284.0711 3300.6019 3310.3571 3335.7920 3663.1132 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0.9224 0.1011 1.3185 0.4399 0.6547 2.9323 2.5470 6.1247 1.9317 2.1015 10.2888 9.9728 10.2558 11.1664 0.1247 45.2947 1.4097 41.4054 46.5160 4.0331 2.1075 39.4128 74.4131 57.0504 15.2012 7.6034 6.6653 5.0298 12.7902 9.3566 28.2832 4.4789 182.6576 62.6608 2.3910 10.0716 152.2428 23.5112 92.8767 31.7803 29.0354 13.7265 102.3825 15.0644 17.1834 3.8193 3.7488 3.2455 2.9257 23.9261 210.5069 379.1458 3.8438 8.7530 49.6003 21.3310 36.5886 61.9093 55.9938 14.8441 34.0478 2.9646 27.0091 46.5316 56.2121 3.6143 2.2343 4.0862 1.1960 3.8700 0.5830 3.5686 1.5070 1.8326 3.7945 4.4002 4.5837 2.8067 2.3103 5.1687 5.0862 2.2086 3.4981 7.0610 2.1843 8.0325 4.4150 2.4238 3.8075 3.6949 4.9586 2.2143 1.7560 2.6644 3.2920 3.3976 1.7373 2.4399 5.0302 7.7516 1.8418 4.7082 1.6797 3.5776 10.7595 5.6213 3.5434 8.3361 4.6540 2.8842 4.9243 6.3054 2.7603 15.9815 14.4474 18.8063 24.3753 7.7205 4.8837 23.5454 59.8544 110.3783 41.2934 152.6019 30.3210 123.1735 179.1883 64.2312 79.0401 68.9278 42.6169 45.9844 111.7584 31.6395 118.3437 0.7256 0.7398 0.7278 0.6832 0.4973 0.7385 0.7500 0.7025 0.7499 0.7326 0.7065 0.5537 0.5082 0.5843 0.2515 0.3350 0.3085 0.1205 0.7173 0.2330 0.5629 0.6986 0.5387 0.5596 0.2438 0.2041 0.6894 0.7474 0.7294 0.7239 0.6948 0.7180 0.7117 0.6077 0.2150 0.2663 0.5715 0.6956 0.6525 0.5711 0.6242 0.6374 0.5062 0.3723 0.4398 0.7151 0.7072 0.6405 0.5774 0.7228 0.7124 0.5666 0.7153 0.3018 0.2797 0.2791 0.6142 0.2027 0.3941 0.0724 0.2665 0.6467 0.0639 0.6686 0.6866 0.7359 0.2660 0.2372 0.3086 0.8410 0.8504 0.8424 0.8118 0.6642 0.8496 0.8571 0.8252 0.8571 0.8457 0.8280 0.7128 0.6739 0.7376 0.4019 0.5019 0.4715 0.2150 0.8354 0.3779 0.7203 0.8225 0.7002 0.7176 0.3920 0.3391 0.8162 0.8555 0.8435 0.8399 0.8199 0.8359 0.8316 0.7560 0.3540 0.4206 0.7273 0.8205 0.7897 0.7270 0.7686 0.7786 0.6722 0.5426 0.6110 0.8339 0.8285 0.7809 0.7321 0.8391 0.8321 0.7233 0.8340 0.4637 0.4372 0.4364 0.7610 0.3371 0.5654 0.1350 0.4209 0.7854 0.1202 0.8014 0.8142 0.8478 0.4202 0.3834 0.4717 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 6 6 6 6 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 1294.38278 2416.08212 3212.40419 0.99984 -0.01610 0.00774 0.01605 0.99985 0.00666 -0.00784 -0.00654 0.99995 1 0.06692 0.03585 0.02696 1.39429 0.74697 0.56180 67.71 89.94 151.19 164.36 313.49 384.80 404.20 463.97 476.01 527.91 542.84 608.68 671.27 729.89 745.85 844.33 972.74 1070.36 1162.77 1173.85 1198.42 1239.06 1315.76 1334.46 1404.06 1441.05 1478.95 1518.06 1548.23 1560.68 1589.99 1671.85 1739.65 1759.65 1804.23 1866.92 1892.94 1926.09 2030.09 2057.96 2105.52 2132.48 2193.66 2194.05 2218.94 2247.41 2260.48 2345.28 2353.47 2356.45 2361.39 2372.81 2403.50 2710.72 2826.90 3476.81 4594.31 4605.59 4614.74 4626.08 4660.38 4675.54 4692.64 4725.05 4748.83 4762.87 4799.46 5270.40 5451.25 0.229168 0.240087 0.241031 0.191890 -511.396267 -511.385349 -511.384405 -511.433546 1.648197D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1CCN=CN(CC#C)C1=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 25.517519 35.656666 14.453787 23.604073 7 6 7 5 2 |36.858105| |12.467523|36.858105| |7.500943|12.380142|36.858105| |4.976912|7.492250|12.522999|36.858105| |4.197215|6.272677|7.463915|13.222586|53.358707| |4.246080|6.398743|6.326269|7.814800|20.825833|36.858105| |5.023412|7.680485|6.229708|6.003242|10.583543|13.566088|53.358707| |3.872845|5.011902|4.267051|4.175454|7.141890|7.905969|17.808725|36.858105| |3.343562|4.093535|3.792725|3.667278|6.007553|5.910535|10.515370|12.899528|36.858105| |2.927832|3.439555|3.329450|3.211103|5.062272|4.583580|7.348240|7.152896|16.055796|36.858105| |7.565849|12.581066|7.677138|5.859784|8.239588|7.570751|18.452600|7.784087|5.899334|4.594232|36.858105| |6.982862|7.955839|5.651648|4.344787|5.966143|5.234134|11.010358|6.765356|5.823343|4.744911|15.165761|53.358707| |17.541843|8.876282|6.841474|4.831434|5.315554|3.765491|5.642004|3.269620|2.860099|2.546062|5.524805|6.819071|0.500000| |17.601197|8.772674|5.462976|4.094576|5.033246|3.891364|6.467826|3.872026|3.280319|2.852957|6.920296|9.541178|0.300607|0.500000| |17.603033|8.785584|6.849860|4.476856|5.161744|3.844353|6.208007|3.658216|3.326036|2.989292|6.773700|9.712090|0.300400|0.302805|0.500000| |8.912858|17.505832|8.876187|7.419661|8.968440|6.601663|9.808823|4.820981|3.770638|3.144242|9.002095|8.268941|0.217049|0.211474|0.173656|0.500000| |7.391947|8.823118|17.542894|8.981888|7.567834|4.713711|6.310349|3.452983|3.137264|2.829947|5.632286|6.293155|0.218159|0.145750|0.192560|0.198261|0.500000| |6.356459|8.813548|17.529008|8.804620|8.817755|5.896799|8.278915|4.355574|4.131196|3.719464|7.479119|8.159578|0.153800|0.134784|0.184925|0.175750|0.304150|0.500000| |4.784193|6.670999|8.920369|17.523034|12.759033|6.250825|6.802579|3.654852|3.156072|2.774653|4.954615|5.171928|0.137406|0.111481|0.115056|0.210211|0.223488|0.174198|0.500000| |4.105537|5.480912|8.872939|17.554808|12.738779|6.063054|6.493882|3.596906|3.338335|3.032483|4.629220|5.025352|0.112891|0.095270|0.107919|0.145966|0.213280|0.216878|0.305452|0.500000| |3.469558|4.759533|4.669545|5.677727|13.193148|17.669533|12.739321|7.918651|6.034269|4.687941|5.646529|5.919620|0.087001|0.091199|0.088606|0.138868|0.103758|0.124674|0.136580|0.134734|0.500000| |3.959032|4.812738|3.869929|3.640448|5.830347|5.843035|12.498606|17.616845|9.058488|5.970051|7.399035|9.974232|0.091684|0.115483|0.103459|0.129360|0.089621|0.108238|0.091412|0.087273|0.158411|0.500000| |3.344433|4.258319|3.749209|3.903538|6.978297|7.656151|12.521992|17.618873|9.107007|5.993680|5.771161|6.762790|0.081174|0.093188|0.086664|0.120335|0.086172|0.103589|0.097572|0.094512|0.259970|0.305493|0.500000| |2.605403|2.973599|2.948597|2.845486|4.361844|3.754074|5.729438|5.120341|8.490538|18.019299|3.767305|5.371489|0.063865|0.070333|0.074915|0.075591|0.071264|0.092156|0.068902|0.076452|0.106481|0.125792|0.126202|0.500000| |5.108919|5.800007|4.608761|3.817889|5.496763|4.976952|10.460174|7.933337|7.431016|5.909096|10.010944|25.897477|0.110166|0.145015|0.146450|0.134154|0.106485|0.139184|0.092796|0.092729|0.121049|0.250458|0.152683|0.131619|0.500000| 511.076922 -2587.600042 939.018258 -71.280795 -1208.785657 697.160221 -511.625436 2.001073 4010000000000000 41A24A463DFFFFFD 413A9A94B745D170 4096500000000002 4020000000000000 41134FCFFFFFFFFF