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2.5895 22.6109 6.1867 4.0951 16.1106 10.0731 67.2422 4.3208 5.0327 4.1221 11.2237 4.9933 3.0237 6.9189 2.9406 1.6929 3.8352 5.0045 3.0817 0.5893 8.0727 16.1356 4.6472 3.0624 2.3733 4.0732 2.5561 9.6256 7.0776 2.3143 7.0295 4.0819 3.0180 19.8213 4.8928 1.8969 15.5242 7.7411 11.8329 7.6968 25.0990 3.6272 2.9361 10.9088 9.6622 0.5054 4.2095 14.6771 8.0405 49.0649 8.9050 38.4521 227.3023 171.6517 75.5503 65.3483 152.9205 64.3520 91.3680 88.5500 85.5589 155.2635 74.2443 31.6935 0.7488 0.7430 0.7036 0.7491 0.7497 0.7152 0.7474 0.5238 0.7381 0.5465 0.6804 0.3191 0.7475 0.5839 0.1155 0.6525 0.4053 0.7267 0.2879 0.5694 0.0690 0.7220 0.7499 0.5781 0.6209 0.7490 0.7404 0.7277 0.5100 0.4056 0.3458 0.5037 0.2346 0.3786 0.7097 0.7467 0.7288 0.7385 0.7495 0.7174 0.2181 0.6436 0.4667 0.7499 0.2036 0.2803 0.2812 0.2882 0.4258 0.1740 0.2014 0.6438 0.1323 0.6314 0.1784 0.7340 0.2447 0.8563 0.8525 0.8260 0.8565 0.8569 0.8339 0.8555 0.6875 0.8493 0.7067 0.8098 0.4838 0.8555 0.7373 0.2070 0.7897 0.5768 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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 6 6 6 6 6 6 6 6 7 6 6 6 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

1540.13596 1921.01161 1981.95140 0.99538 -0.05525 -0.07847 0.02527 0.93967 -0.34115 0.09259 0.33759 0.93673 1 0.05624 0.04509 0.04370 1.17181 0.93947 0.91059 64.55 162.81 191.87 219.38 332.32 381.28 417.88 505.78 633.33 736.44 768.13 769.64 846.51 905.26 940.90 1077.48 1098.82 1158.47 1168.67 1173.17 1179.92 1295.82 1338.71 1387.65 1456.79 1524.13 1562.49 1584.13 1613.91 1641.00 1647.26 1702.74 1715.43 1784.95 1821.57 1906.33 1976.37 2045.07 2045.32 2098.41 2157.60 2161.80 2284.19 2354.94 2604.33 2720.99 3470.78 3755.64 4680.62 4698.83 4735.07 4765.03 4808.56 4862.84 4900.59 4925.39 5270.10 0.177402 0.187130 0.188074 0.141829 -475.929208 -475.919480 -475.918536 -475.964781 1.551065D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: C=C1C=CC2CC(C#N)C12C#C RHF 6-31G(d) (6D,10F) C1 155.073499 |X|Y|Z| 22.513348 21.736192 26.232947

23.414787 7 6 7

|36.858105| |14.435195|36.858105| |7.606666|12.941799|36.858105| |5.313777|8.206716|14.385989|36.858105| |5.088135|7.743705|8.080691|12.659698|36.858105| |4.227885|5.724054|5.656592|7.385091|12.324635|36.858105| |5.418084|7.201441|5.786455|6.127627|8.696347|12.270525|36.858105| |5.397387|6.478883|5.483876|5.262387|5.862148|7.456101|12.990786|36.858105| |4.802592|5.271412|4.739787|4.389726|4.486431|5.361712|7.322778|16.778590|53.358707| |7.490542|12.503022|7.972558|7.934735|12.188887|8.599153|12.053950|7.328594|7.162203|36.858105| |6.235551|7.581787|5.287574|5.250191|7.396683|5.924732|7.545589|5.163780|5.492673|13.020385|36.858105| |4.934890|5.333277|4.052683|4.030051|5.251429|4.514367|5.366175|4.037563|4.525549|7.188550|16.047728|36.858105| |17.717594|9.115612|6.844411|4.705731|4.206486|3.566125|4.291679|4.499129|5.824969|5.419883|4.652472|3.918843|0.500000| |17.729536|9.091878|5.483843|4.319558|4.477038|3.910950|5.204463|5.085790|6.159538|6.769890|6.614138|5.537655|0.288678|0.500000| |6.671141|8.506037|17.735566|8.923505|5.613944|4.390646|4.487759|4.573232|5.795187|5.573207|4.161371|3.381662|0.194964|0.134947|0.500000| |4.165294|5.675626|8.933094|17.721209|8.402037|6.104272|4.800510|4.330811|5.166681|5.544897|4.123007|3.353798|0.107751|0.097097|0.206224|0.500000| |4.287573|5.900080|6.107545|8.776802|17.588155|8.521614|6.269039|4.474178|4.897946|8.405225|6.961794|5.384038|0.101079|0.108447|0.129004|0.198307|0.500000| |3.557666|4.517164|4.377185|5.496564|8.602953|17.601517|8.668911|5.695288|5.953869|6.587777|5.462966|4.457419|0.084515|0.094699|0.098860|0.135600|0.215581|0.500000| |3.789662|4.953971|5.345020|6.994199|8.503175|17.614704|8.495448|7.115922|7.580741|6.240733|4.510232|3.612663|0.092369|0.095919|0.121009|0.177700|0.177856|0.300385|0.500000| |4.651422|5.547236|4.442509|4.638673|6.388366|8.576222|17.629084|9.210560|8.366508|8.559638|7.432394|5.760815|0.103959|0.133551|0.100736|0.106573|0.146836|0.221148|0.177103|0.500000| |4.043242|4.172338|3.338970|3.322789|4.123524|3.675632|4.202127|3.348229|3.881532|5.138832|8.488999|18.022287|0.093449|0.127105|0.080090|0.079477|0.120243|0.103541|0.084639|0.127443|0.500000| 475.716812 -2364.143292 851.754544 -66.901994 -1103.573930 627.467326 -476.106604 2.000819 4030000000000001 41B037C112FFFFFD 414950C97B512BB0 40A91A0000000001 4030000000000000 410AFA9000000000