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0.8571 0.8463 0.6231 0.8355 0.6172 0.3107 0.6171 0.8475 0.8367 0.7950 0.2592 0.3070 0.1139 0.2953 0.6996 0.8292 0.8562 0.7782 0.1618 0.8272 0.8169 0.6196 0.8345 0.8443 0.7304 0.8437 0.8531 0.6840 0.8326 0.6581 0.4390 0.7210 0.3382 0.8114 0.5292 0.7951 0.8151 0.7364 0.8374 0.5124 0.5378 0.8421 0.6279 0.8246 0.8569 0.8570 0.8571 0.8261 0.8493 0.8440 0.8363 0.8504 0.3239 0.4688 0.1206 0.0243 0.0582 0.8461 0.2741 0.2409 0.7738 0.7976 0.8569 0.3833 0.7454 0.8571 0.8571 0.8480 0.7431 0.4527 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 28 6 6 6 6 6 6 6 6 6 6 6 6 1 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 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 1.00783 1.00783 1.00783 1205.30817 2741.70154 3399.99659 0.99987 0.01594 -0.00005 -0.01594 0.99981 -0.01153 -0.00014 0.01153 0.99993 1 0.07186 0.03159 0.02547 1.49733 0.65826 0.53081 115.86 138.42 199.85 271.89 282.02 363.48 391.05 415.60 485.27 553.87 573.85 663.32 676.22 751.58 820.45 866.51 898.70 952.69 1091.65 1181.97 1279.59 1348.63 1370.30 1383.94 1436.84 1461.25 1479.21 1495.71 1559.57 1598.86 1629.21 1675.78 1676.22 1681.05 1705.25 1738.68 1776.03 1828.18 1855.09 1907.73 1937.25 1981.54 2010.28 2035.47 2076.38 2098.62 2134.79 2185.59 2250.44 2250.98 2254.34 2333.01 2339.95 2340.68 2349.22 2359.95 2363.28 2370.85 2391.47 2683.26 3677.57 4598.01 4599.82 4618.92 4634.69 4644.00 4659.72 4676.62 4680.54 4693.86 4705.27 4709.54 4713.35 4713.78 4715.40 4738.08 4856.86 0.264373 0.275025 0.275969 0.228281 -463.390347 -463.379695 -463.378751 -463.426438 1.599430D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CC#CC12CC(C)C(C1)C=C2C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 38.600206 24.855455 15.247457 24.456985 7 6 7 |36.858105| |12.966151|36.858105| |7.166692|16.022906|36.858105| |4.619231|7.175495|12.994910|36.858105| |3.828232|5.300059|7.475609|12.191720|36.858105| |2.993591|3.862718|5.021753|7.767521|12.229295|36.858105| |2.662640|3.279093|3.990742|5.260470|7.374722|12.458216|36.858105| |3.032708|3.946769|5.208698|8.489986|7.874591|12.204786|7.352990|36.858105| |3.794741|5.247695|7.414853|12.348530|8.015184|7.931371|5.957882|12.402995|36.858105| |3.081407|4.009906|5.269172|8.295739|6.690434|7.737145|4.941059|12.541243|8.153974|36.858105| |3.802784|5.267252|7.456597|12.397796|7.685459|6.645398|4.401875|8.250896|8.073414|14.400800|36.858105| |3.835458|5.002026|6.194571|7.116239|5.359892|4.547812|3.350059|5.035986|5.065312|7.474414|12.729345|36.858105| |17.567593|9.013168|5.938138|4.119895|3.340717|2.725972|2.430398|2.850744|3.548113|2.936844|3.570284|3.666149|0.500000| |17.567601|9.018489|5.943063|4.125998|3.596305|2.857391|2.629260|2.851208|3.564928|2.799335|3.330813|3.247200|0.301345|0.500000| 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|2.566571|3.096867|3.664435|4.550741|6.683645|8.785191|17.535019|5.397025|4.689437|4.119026|3.851957|3.085522|0.064426|0.070987|0.067749|0.160315|0.199085|0.213453|0.302087|0.301731|0.500000| |2.639575|3.292473|4.101753|5.802033|5.600089|8.519195|6.860018|17.587576|8.483012|8.589014|5.837037|4.060800|0.069994|0.069919|0.067388|0.126105|0.132017|0.195934|0.176795|0.199002|0.138604|0.500000| |3.737826|4.991045|6.540691|8.648536|7.286933|7.166511|6.503150|8.586547|17.561491|5.707126|5.682722|4.033890|0.095817|0.101821|0.089969|0.143690|0.205130|0.142378|0.225411|0.147874|0.141271|0.196087|0.500000| |3.760517|5.029880|6.597500|8.663541|5.643959|5.605077|4.547056|8.655493|17.596897|7.234100|7.182031|4.911410|0.101884|0.097117|0.090174|0.124262|0.139953|0.125234|0.136123|0.114021|0.103603|0.200075|0.299156|0.500000| 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