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0.50540 0.43817 99.05 118.17 135.26 202.69 235.33 269.53 347.72 357.49 375.79 385.74 467.74 562.87 568.44 615.25 643.01 705.47 744.89 889.76 968.96 1028.50 1109.24 1147.89 1162.80 1190.97 1304.98 1322.18 1369.13 1415.23 1433.16 1457.11 1476.23 1517.97 1536.72 1554.53 1574.35 1610.64 1665.98 1682.83 1822.84 1839.26 1853.35 1897.93 1987.63 1996.00 2036.39 2049.18 2067.22 2109.88 2127.75 2177.46 2245.04 2255.39 2291.91 2338.91 2356.92 2358.71 2368.20 2370.29 2373.63 2616.38 2684.88 3455.86 4596.99 4618.27 4627.74 4633.59 4644.33 4681.00 4690.97 4710.23 4719.19 4725.29 4735.11 4811.24 4830.88 4896.50 4927.81 5272.87 0.261352 0.273577 0.274521 0.223289 -463.341667 -463.329442 -463.328498 -463.379730 1.718330D-04 MUNgauss RevisionA2.1 retrievium 24-Mar-2022 GDB_13 Smiles: CC1CC(C)(C1)C(=C)C=CC#C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 43.533595 23.406059 15.428720 25.051145 4 6 4 |36.858105| |12.502479|36.858105| |7.299104|12.323069|36.858105| |5.774938|8.624175|12.199290|36.858105| |5.109407|5.945495|7.360607|12.396968|36.858105| |7.292901|12.313217|8.766382|12.225502|7.446306|36.858105| |4.020418|5.524446|7.259098|12.501194|7.628095|7.265731|36.858105| |3.472682|4.582621|5.128445|7.624126|5.627213|6.350418|14.342167|36.858105| |3.348479|4.289064|5.928165|7.295353|5.834649|4.815202|12.884501|7.960400|36.858105| |3.314294|4.059650|5.918457|6.162606|5.488895|4.168038|7.542629|5.208073|14.328993|36.858105| |2.696280|3.152105|4.198976|4.207147|3.965626|3.176386|4.964079|3.962241|7.851587|13.258107|36.858105| |2.329116|2.651949|3.361687|3.332140|3.206527|2.652511|3.823791|3.247068|5.393838|7.254856|16.020295|36.858105| |17.533249|8.806655|6.468804|4.752379|4.270058|5.388493|3.532071|3.044864|3.096672|3.164526|2.636086|2.303031|0.500000| |17.532854|8.807224|5.391822|4.754719|4.285147|6.466720|3.532878|3.207904|2.934443|2.848034|2.369235|2.076725|0.301383|0.500000| 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|4.253255|4.814829|6.414310|8.714460|17.573734|5.429473|6.945553|5.032639|6.366447|6.608603|4.691195|3.712019|0.104913|0.099573|0.135064|0.107557|0.144501|0.188573|0.301921|0.301811|0.500000| |6.967750|8.484999|6.298627|8.487855|7.237766|17.545318|5.694809|5.343081|4.034301|3.572903|2.814779|2.394213|0.139431|0.187608|0.195611|0.177843|0.137445|0.144302|0.204423|0.199343|0.142859|0.500000| |5.579158|8.662322|6.685258|8.545871|5.568720|17.613404|7.011539|7.135944|4.642044|3.857671|3.016767|2.548548|0.123748|0.148661|0.138311|0.222677|0.165392|0.137490|0.140399|0.148759|0.122639|0.301342|0.500000| |2.917135|3.690570|4.129601|5.462112|4.446784|4.689008|9.071916|17.712067|7.359339|4.864283|3.954873|3.316169|0.072862|0.075680|0.079709|0.097491|0.117769|0.097427|0.100061|0.129518|0.117266|0.114434|0.145299|0.500000| 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