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0.1977 0.3273 0.2452 3.4378 1.5294 2.4297 4.5566 0.4544 4.1481 1.1302 3.5544 1.0139 5.6167 8.1006 5.1346 1.7991 3.4794 27.3358 35.0013 44.4759 16.8981 57.9701 37.0066 19.0418 1.1624 11.1789 26.7186 1.1214 0.8378 4.9322 3.2927 5.7896 19.1109 0.6580 23.7284 13.6044 5.5604 11.2088 14.0013 7.6297 6.3932 3.9116 6.1461 12.9419 4.3964 5.0809 0.7920 9.2766 10.7059 13.4501 0.5207 0.9351 1.0473 0.8284 0.5116 26.5578 52.0249 26.7311 57.3280 36.1537 49.5821 24.0075 31.0218 13.8768 43.8582 25.1676 51.7882 0.4496 4.4240 6.1730 5.7586 0.5354 0.5109 1.9326 0.3759 1.7495 7.0890 2.9169 5.6370 2.8489 3.1103 4.8580 7.9540 6.3229 3.4097 13.0756 6.6827 1.5206 1.6133 2.2565 3.7512 4.9395 3.5994 4.5652 2.5001 1.3337 3.6183 1.7094 4.2062 6.2281 0.9199 7.2433 3.2608 3.2586 9.2559 7.7625 12.7334 3.7691 5.0867 3.9513 7.1144 3.6880 2.1365 6.6509 2.7169 6.2413 17.0927 3.8834 20.2387 15.0020 19.3066 4.1537 50.2739 105.3822 74.3741 76.6651 140.8565 150.6047 147.7880 62.5447 69.2833 78.8145 89.6702 158.2113 144.3714 35.0793 67.3312 0.7435 0.7420 0.7488 0.7309 0.5837 0.7318 0.7450 0.7174 0.7498 0.5260 0.5309 0.7068 0.6453 0.2971 0.3272 0.5592 0.7188 0.0749 0.7454 0.7463 0.6851 0.1502 0.1686 0.6625 0.3470 0.3402 0.7380 0.6620 0.6145 0.1588 0.7458 0.4361 0.5505 0.6474 0.7245 0.7203 0.7497 0.5939 0.5178 0.5796 0.5765 0.5907 0.6852 0.7472 0.7500 0.6146 0.6368 0.5516 0.7478 0.4970 0.7097 0.6552 0.6476 0.6640 0.1775 0.2576 0.2772 0.1977 0.0116 0.1470 0.5920 0.6789 0.7499 0.7321 0.6116 0.1771 0.2897 0.2676 0.2879 0.8529 0.8519 0.8563 0.8445 0.7371 0.8451 0.8538 0.8354 0.8570 0.6893 0.6936 0.8282 0.7844 0.4581 0.4931 0.7173 0.8364 0.1393 0.8541 0.8547 0.8131 0.2611 0.2886 0.7970 0.5152 0.5077 0.8493 0.7967 0.7612 0.2741 0.8544 0.6073 0.7101 0.7860 0.8403 0.8374 0.8570 0.7452 0.6823 0.7339 0.7314 0.7427 0.8132 0.8553 0.8571 0.7613 0.7781 0.7110 0.8557 0.6640 0.8302 0.7917 0.7861 0.7981 0.3015 0.4097 0.4341 0.3302 0.0230 0.2563 0.7437 0.8087 0.8571 0.8453 0.7590 0.3010 0.4492 0.4223 0.4471 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 6 6 6 6 7 6 6 6 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 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 1.00783 1.00783 1.00783 1.00783 1287.24812 1954.88645 2211.63113 0.99994 0.00811 0.00676 -0.00842 0.99885 0.04713 -0.00637 -0.04718 0.99887 1 0.06729 0.04431 0.03916 1.40202 0.92319 0.81602 178.57 214.57 235.87 252.26 280.11 330.54 423.93 486.63 591.79 603.66 683.28 737.41 767.43 823.47 935.36 959.34 995.77 1026.16 1130.25 1138.41 1169.42 1254.92 1296.52 1338.91 1372.29 1446.16 1497.62 1523.65 1570.69 1602.96 1615.91 1654.96 1689.73 1727.86 1749.49 1790.05 1805.72 1874.50 1903.49 1928.08 2009.45 2053.32 2098.67 2127.30 2157.45 2195.17 2237.76 2256.64 2332.45 2337.52 2349.40 2358.80 2365.76 2682.93 2688.66 3458.64 4556.74 4608.56 4610.17 4628.59 4669.18 4670.18 4688.72 4719.10 4794.86 4833.70 4848.31 5271.47 5395.35 0.228980 0.238963 0.239907 0.194223 -478.213262 -478.203279 -478.202335 -478.248019 1.532249D-04 MUNgauss RevisionA2.1 retrievium 13-Jun-2022 GDB_13 Smiles: CC1=CCC2C=CCNC12C#C RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 22.562054 18.769768 29.730046 23.263642 9 6 7 8 1 |36.858105| |12.721637|36.858105| |7.484333|14.381730|36.858105| |4.960674|8.019061|12.526075|36.858105| |5.033482|8.071322|8.178450|12.442212|36.858105| |3.753315|5.104749|5.036335|7.050335|12.666963|36.858105| |3.570756|4.508809|4.107747|4.974254|7.858848|14.411017|36.858105| |4.160608|4.966197|4.094624|4.400366|6.619427|7.590128|12.533926|36.858105| |6.043943|7.422707|5.310963|5.143234|7.757612|6.547708|7.516135|12.961521|53.358707| |7.183138|12.456491|8.208790|7.907869|12.383152|7.645599|6.917110|7.907238|17.821556|36.858105| |5.816290|7.870161|6.210620|6.284289|7.563776|6.395950|6.142642|6.681424|10.879671|12.796599|36.858105| |4.672584|5.567781|4.817128|4.914117|5.335356|5.026907|4.974674|5.214109|7.562185|7.120808|16.047892|36.858105| |17.572889|8.897392|7.012432|4.537465|4.263124|3.247417|3.037581|3.392999|6.196389|5.361986|4.600846|3.920693|0.500000| |17.547622|8.884859|5.830012|4.286414|4.653473|3.594858|3.538578|4.297307|8.720449|6.415430|4.977303|4.036507|0.300530|0.500000| |17.544127|8.927441|5.918705|4.345728|4.457331|3.528929|3.454046|4.092666|7.745072|6.533026|6.239620|5.300491|0.300345|0.303155|0.500000| |6.609008|8.959104|17.704882|8.328051|5.682985|3.973012|3.340447|3.336293|5.663053|5.664932|4.761081|3.998918|0.201658|0.144431|0.147215|0.500000| |4.109483|5.894225|8.704160|17.550373|8.677175|6.025521|4.326065|3.757680|5.741001|5.667631|4.649631|3.863705|0.109007|0.102485|0.099755|0.202208|0.500000| |4.373146|6.434398|8.804023|17.510348|8.693132|6.441013|4.672503|4.053624|6.115926|6.665359|6.506729|5.491045|0.112452|0.103685|0.113003|0.190399|0.301565|0.500000| |4.924591|7.343669|7.366725|9.130474|17.493119|9.068185|6.705193|6.091277|10.064277|9.103815|5.604483|4.206658|0.117886|0.134046|0.116009|0.151664|0.223542|0.175274|0.500000| |3.186922|4.179510|4.379987|6.333383|8.456931|17.690274|9.097484|5.452638|6.505229|5.510841|5.034366|4.300735|0.079139|0.084371|0.083744|0.100460|0.165465|0.171970|0.189782|0.500000| |2.985208|3.600212|3.359683|4.010164|5.563904|9.128006|17.672260|8.618929|7.433359|5.007633|4.821805|4.255898|0.072154|0.082577|0.081400|0.078647|0.100904|0.108315|0.138675|0.217949|0.500000| |3.671320|4.154377|3.504126|3.695638|5.222507|5.899479|8.875878|17.546871|12.490546|5.786446|4.880864|4.047473|0.085120|0.109531|0.099217|0.081837|0.091489|0.093826|0.146286|0.127977|0.208302|0.500000| |3.885262|4.417676|3.656646|3.855038|5.259574|5.988044|8.959813|17.551422|12.427412|6.576476|6.806788|5.807117|0.088623|0.109537|0.111782|0.084600|0.091397|0.103326|0.130176|0.129584|0.209969|0.304824|0.500000| |5.861711|6.963792|5.190358|4.932681|7.264398|5.925177|6.449444|9.370272|25.880374|9.502405|5.862030|4.369648|0.126476|0.186821|0.142779|0.115355|0.117644|0.114932|0.229287|0.124543|0.135858|0.238705|0.184260|0.500000| |3.867093|4.336507|3.923812|4.007543|4.175649|4.099255|4.108355|4.223094|5.866672|5.104601|8.489906|18.026531|0.093882|0.094347|0.122970|0.094984|0.091597|0.126536|0.095284|0.102446|0.103164|0.095564|0.133455|0.098445|0.500000| 478.103639 -2504.756974 921.861494 -68.435687 -1173.227528 694.785286 -478.442242 2.000708 4037FFFFFFFFFFFA 419AB163D0000000 4133DD503B88EE24 40D6344000000000 BBC79CA100000000 4160E251E0000001