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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| 72.1779 156.4813 167.6146 200.7598 228.4091 243.2193 260.2042 301.8732 343.9256 410.4311 509.4515 535.7840 618.3399 621.9342 661.3277 720.0935 775.5934 807.3906 866.3571 907.5159 922.1534 944.1687 954.5273 1005.1270 1017.7824 1082.1510 1103.3709 1118.8957 1124.5337 1156.5335 1167.5349 1181.6955 1223.9576 1225.7298 1245.3237 1260.8583 1303.1910 1323.4198 1354.7387 1385.5869 1428.6033 1453.1066 1471.7492 1489.1856 1513.0058 1520.3432 1569.2663 1571.1038 1602.1005 1624.9241 1630.2157 1634.8925 1638.2786 1663.5518 1880.1189 1888.0449 3168.7802 3196.8356 3197.7408 3203.3540 3220.7055 3245.3897 3254.2169 3254.9625 3283.3722 3312.8367 3375.1480 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0.1783 0.6569 1.2722 1.5024 0.0807 1.3706 3.7669 2.0402 4.2180 5.1137 3.4929 8.3734 8.2920 51.7545 10.4886 65.2947 15.3687 42.4946 21.4307 21.0386 13.7509 15.9858 5.2996 3.6227 16.6215 9.3606 6.5851 0.7967 6.4895 2.9750 5.6304 5.3801 28.8194 1.2018 19.2567 28.4582 2.2353 8.0642 12.9103 0.7372 6.3577 8.6585 14.5755 16.8181 4.9056 12.8825 3.0497 15.1969 7.7090 4.2602 4.9398 2.9569 1.4726 2.9672 4.1486 31.6951 82.7223 23.7018 54.3360 48.8128 16.7215 47.1153 47.9226 28.5650 19.7068 20.5029 11.1320 12.3713 0.1995 1.0771 1.7169 1.1351 1.2003 1.2111 0.9831 1.1513 0.6701 0.4997 6.2674 7.2682 2.3316 3.4613 6.5669 3.4559 5.8140 3.1341 9.1566 2.2655 4.7793 12.1304 3.8642 4.1032 2.9240 2.4069 4.6790 4.8639 3.8270 1.7094 1.9183 5.5713 4.2870 3.2178 3.0056 2.8482 5.8779 2.8010 3.3994 1.6672 7.8192 4.2554 8.5805 4.1049 3.5118 3.2069 1.7764 7.7589 4.2047 16.8402 19.0289 17.0803 10.1057 24.8990 16.0656 45.0903 38.3476 73.1767 135.9302 183.0729 104.5357 60.2086 89.4803 77.6592 76.3832 37.7554 129.5987 99.4265 143.8946 0.7500 0.7500 0.6544 0.7500 0.7352 0.7082 0.7322 0.6636 0.1679 0.6050 0.5566 0.2660 0.3313 0.3663 0.4452 0.5684 0.1607 0.2412 0.2281 0.4162 0.6402 0.3774 0.3694 0.1945 0.5805 0.6608 0.6206 0.7217 0.5658 0.6833 0.5895 0.6361 0.4898 0.7308 0.3794 0.7476 0.7175 0.7494 0.7190 0.3423 0.7314 0.7399 0.4041 0.6400 0.1474 0.7475 0.7500 0.6340 0.5054 0.7499 0.7354 0.7338 0.7481 0.5523 0.3804 0.1532 0.7017 0.2455 0.0236 0.0367 0.7497 0.6545 0.2935 0.7486 0.6837 0.7113 0.3043 0.3076 0.2997 0.8571 0.8571 0.7911 0.8571 0.8474 0.8292 0.8454 0.7978 0.2875 0.7539 0.7151 0.4202 0.4977 0.5362 0.6161 0.7248 0.2769 0.3886 0.3715 0.5877 0.7806 0.5480 0.5395 0.3257 0.7346 0.7957 0.7659 0.8383 0.7227 0.8119 0.7417 0.7776 0.6575 0.8445 0.5501 0.8556 0.8355 0.8568 0.8366 0.5101 0.8449 0.8505 0.5756 0.7805 0.2569 0.8555 0.8571 0.7760 0.6714 0.8571 0.8475 0.8464 0.8559 0.7116 0.5512 0.2656 0.8247 0.3942 0.0461 0.0709 0.8569 0.7912 0.4538 0.8563 0.8122 0.8313 0.4666 0.4705 0.4612 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 7 7 6 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 14.00307 14.00307 12.00000 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 1307.98758 1715.68819 2495.19571 0.99461 -0.10369 -0.00171 0.10365 0.99446 -0.01756 0.00352 0.01729 0.99984 1 0.06622 0.05048 0.03471 1.37978 1.05191 0.72329 103.85 225.14 241.16 288.85 328.63 349.94 374.38 434.33 494.83 590.52 732.99 770.87 889.65 894.82 951.50 1036.05 1115.91 1161.65 1246.49 1305.71 1326.77 1358.45 1373.35 1446.15 1464.36 1556.97 1587.50 1609.84 1617.95 1663.99 1679.82 1700.20 1761.00 1763.55 1791.74 1814.09 1875.00 1904.11 1949.17 1993.55 2055.44 2090.70 2117.52 2142.61 2176.88 2187.43 2257.82 2260.47 2305.07 2337.90 2345.52 2352.25 2357.12 2393.48 2705.07 2716.48 4559.17 4599.53 4600.84 4608.91 4633.88 4669.39 4682.09 4683.17 4724.04 4766.43 4856.09 4887.66 5503.65 0.230150 0.239891 0.240835 0.195170 -511.397720 -511.387980 -511.387036 -511.432701 1.531612D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2NN=CC22N1CC=C2C RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 29.951809 25.521893 14.757502 22.427607 10 6 7 7 3 |36.858105| |12.582899|36.858105| |7.203528|12.333353|36.858105| |6.326076|7.461429|13.086755|53.358707| |4.792027|5.613091|8.168903|18.644410|53.358707| |4.629603|5.934069|8.110400|11.924463|20.655199|36.858105| |5.612490|9.034703|12.339743|11.029635|11.187248|12.642695|36.858105| |7.538026|12.877011|8.885684|8.706723|8.120181|7.524346|12.904369|53.358707| |5.323225|7.575851|5.763596|5.949086|5.787431|5.328646|7.985173|17.769932|36.858105| |4.132020|5.891403|5.558681|5.641412|5.659490|5.394746|8.254056|11.072836|12.602892|36.858105| |4.184990|6.163565|7.132302|6.977837|7.196641|7.327546|12.631561|10.923721|8.096330|14.418548|36.858105| |3.280336|4.394061|5.427183|5.924482|6.282635|5.865417|7.221774|6.799734|4.985869|7.499302|12.700109|36.858105| |17.527453|8.844133|6.354984|7.859203|5.769348|3.950297|4.649064|7.506235|4.268755|3.559563|3.659634|3.011310|0.500000| |17.540473|8.880073|5.371721|6.434718|5.337283|3.943664|4.740137|9.163165|5.396459|3.979711|3.799199|2.983388|0.300879|0.500000| |17.616825|8.875519|6.666423|9.581979|7.430717|5.001334|5.449884|9.387676|4.742510|3.768669|3.923509|3.136999|0.300380|0.300487|0.500000| |8.868422|17.481527|8.804852|7.573040|6.002369|4.719084|7.051834|12.184825|7.402877|6.094414|5.945299|4.349368|0.213415|0.212391|0.173661|0.500000| |5.698711|8.490732|17.580959|12.224930|8.479058|6.088458|8.353043|8.561625|4.840883|5.066562|6.517055|5.593825|0.155264|0.124858|0.142232|0.220023|0.500000| |5.206791|5.759651|9.110597|25.999466|13.228861|6.491246|5.991856|6.613415|3.621177|3.543737|4.334804|3.960176|0.143841|0.111865|0.156547|0.131046|0.229209|0.500000| |3.788627|4.595009|5.604002|8.123737|12.808248|17.734306|8.263537|8.101842|4.781816|4.973658|6.376894|5.517087|0.091046|0.093823|0.113658|0.107103|0.128030|0.136142|0.500000| |4.541539|5.643022|4.563436|5.156126|5.252751|4.816830|6.178554|12.266782|17.522987|8.813142|6.217880|4.266822|0.102179|0.132714|0.118498|0.148261|0.107738|0.088399|0.128349|0.500000| |5.472685|7.321636|5.120513|5.304194|4.931969|4.243239|5.987526|12.323575|17.520413|8.760399|6.089873|4.202357|0.124627|0.164802|0.127511|0.230436|0.125451|0.092258|0.105677|0.303059|0.500000| |3.426034|4.532302|4.302299|4.599005|4.631137|4.224337|5.682657|7.689790|8.352673|17.706655|8.943146|6.603272|0.084446|0.093852|0.087163|0.135017|0.114405|0.082958|0.112918|0.196834|0.198054|0.500000| |2.892233|3.747941|4.285612|4.784432|4.996321|4.488558|5.385244|5.751535|4.555456|7.025521|8.881395|17.582626|0.074412|0.074968|0.076221|0.106734|0.123778|0.090294|0.121974|0.111310|0.110320|0.201460|0.500000| |3.286628|4.374384|5.738091|6.210443|6.238630|5.345686|6.482846|6.182153|4.325044|5.869622|8.881125|17.527686|0.086209|0.081576|0.086633|0.122275|0.182285|0.120103|0.132938|0.101762|0.106247|0.145291|0.301139|0.500000| |3.027932|3.883668|4.846346|5.797136|6.644613|6.310912|6.480221|6.120611|4.333280|5.879701|8.874682|17.533794|0.077095|0.076471|0.082929|0.102818|0.133602|0.108500|0.179696|0.108567|0.100724|0.145936|0.301153|0.302948|0.500000| 511.218130 -2672.859187 982.023572 -71.338034 -1250.955519 739.327647 -511.627872 2.000802 4062000000000002 41A03CE907FFFFFF 41379E6A3A2E8BA1 40DBFF0000000001 C020000000000000 4190889D40000000