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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| 42.1581 83.7027 97.9776 142.8893 165.2784 207.2722 247.4424 265.6770 276.6828 317.2756 371.9801 417.6508 421.4059 476.6417 479.7493 580.4283 599.9410 615.1148 682.4864 748.5533 782.4274 801.4002 894.0563 928.8502 958.8310 1038.4631 1048.7528 1064.8585 1073.5530 1078.8907 1102.9394 1147.6741 1194.2884 1204.4517 1215.2339 1234.9997 1261.4401 1297.0205 1409.7187 1418.0801 1433.8377 1442.4324 1451.3753 1493.6486 1523.4542 1562.7236 1571.7911 1594.4000 1631.4420 1637.2867 1646.7946 1822.0724 1836.3939 1867.6907 1879.2866 1893.1305 3169.4103 3214.6545 3229.3164 3244.4879 3275.5915 3318.8960 3323.9386 3344.6028 3345.5820 3357.7585 3405.9851 3826.1113 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6.0092 1.5805 1.9047 5.5648 3.5558 19.5711 2.0553 1.1952 0.9815 51.3735 2.4973 37.6305 123.2208 0.6568 276.4601 4.6254 5.4083 26.0510 1.4213 7.2626 6.7788 0.0215 12.8123 5.5189 12.3886 43.9226 10.8017 3.3543 11.6393 2.2034 17.9737 5.9134 7.9249 31.7340 81.6806 5.2828 4.9473 42.5915 5.9154 17.3056 0.1803 0.9366 14.3658 7.6069 1.3072 0.8558 4.2834 2.8507 30.5590 88.8308 27.9871 347.4561 59.7007 39.0903 49.4895 13.9932 17.8075 43.2516 22.2178 16.8163 33.9738 6.5654 15.7172 21.9700 42.5561 28.5803 2.3202 9.7899 1.7587 2.6222 1.2435 2.9351 3.8114 0.6816 2.6972 3.4600 4.0633 1.8933 1.4745 3.2295 2.8531 2.4922 6.1268 6.4200 4.0045 5.1419 5.5415 5.7115 3.4724 1.5479 4.1335 2.8399 4.6965 4.0730 1.3519 9.6925 5.1292 5.5675 15.5522 1.5636 3.0769 1.7528 1.6060 4.0705 10.3691 6.4950 8.7341 50.2454 15.3629 8.2368 11.2618 18.1577 18.5160 13.4022 17.4385 20.2217 5.8143 16.9671 120.3988 26.7584 151.2001 45.9919 86.6814 127.6462 38.2489 61.9838 69.6007 39.1561 64.5708 129.1170 103.9794 57.3008 88.7980 179.5041 60.2887 0.7301 0.7325 0.7316 0.7239 0.7423 0.6633 0.7489 0.7123 0.6384 0.7312 0.2955 0.5407 0.4971 0.3003 0.0685 0.5664 0.3927 0.7422 0.3608 0.2779 0.6946 0.2648 0.7276 0.4801 0.3289 0.7413 0.6182 0.5838 0.5050 0.4400 0.6848 0.7081 0.2789 0.5446 0.3616 0.6509 0.6294 0.2361 0.7455 0.7496 0.6963 0.3248 0.6461 0.3308 0.1957 0.2133 0.3353 0.4969 0.7417 0.7480 0.7076 0.3401 0.2356 0.5866 0.1611 0.4735 0.2278 0.0934 0.3275 0.3716 0.7500 0.7009 0.1393 0.4370 0.1709 0.3022 0.5847 0.1854 0.7135 0.8440 0.8456 0.8450 0.8398 0.8521 0.7976 0.8565 0.8319 0.7793 0.8447 0.4562 0.7019 0.6641 0.4619 0.1282 0.7232 0.5639 0.8520 0.5303 0.4349 0.8198 0.4187 0.8423 0.6487 0.4950 0.8514 0.7641 0.7372 0.6711 0.6112 0.8129 0.8291 0.4362 0.7052 0.5311 0.7885 0.7726 0.3820 0.8542 0.8569 0.8210 0.4903 0.7850 0.4972 0.3274 0.3515 0.5023 0.6639 0.8517 0.8558 0.8288 0.5076 0.3814 0.7394 0.2775 0.6427 0.3711 0.1708 0.4934 0.5418 0.8571 0.8242 0.2446 0.6083 0.2919 0.4641 0.7379 0.3128 0.8328 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 6 6 6 6 7 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 12.00000 12.00000 12.00000 12.00000 14.00307 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 1609.67387 2327.83297 3012.03899 0.99977 -0.01906 0.01011 0.01951 0.99874 -0.04632 -0.00921 0.04651 0.99888 1 0.05381 0.03721 0.02876 1.12118 0.77529 0.59918 60.66 120.43 140.97 205.59 237.80 298.22 356.01 382.25 398.08 456.49 535.20 600.91 606.31 685.78 690.25 835.11 863.18 885.01 981.95 1077.00 1125.74 1153.04 1286.35 1336.41 1379.54 1494.12 1508.92 1532.09 1544.60 1552.28 1586.88 1651.25 1718.31 1732.94 1748.45 1776.89 1814.93 1866.12 2028.27 2040.30 2062.97 2075.34 2088.21 2149.03 2191.91 2248.41 2261.46 2293.99 2347.28 2355.69 2369.37 2621.56 2642.16 2687.19 2703.87 2723.79 4560.07 4625.17 4646.27 4668.09 4712.85 4775.15 4782.41 4812.14 4813.55 4831.07 4900.45 5504.92 5658.86 0.227073 0.238640 0.239585 0.189272 -511.395003 -511.383435 -511.382491 -511.432803 1.687473D-04 MUNgauss RevisionA2.1 retrievium 14-Feb-2023 GDB_13 Smiles: CCC1=NN=CC(C=C)C1=CN RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 33.743848 26.376471 18.082567 25.247815 6 6 7 4 2 |36.858105| |12.473291|36.858105| |7.445386|12.555819|36.858105| |6.871532|8.015180|15.036307|53.358707| |4.582999|5.166007|8.248194|18.565980|53.358707| |3.860241|4.538071|7.084510|11.321153|20.666058|36.858105| |3.899825|4.935131|7.654510|9.270554|10.581100|12.605168|36.858105| |3.721428|4.386806|5.904244|7.440165|7.866347|7.674527|12.577727|36.858105| |3.000262|3.432370|4.233227|5.406765|5.787345|5.439137|7.594752|14.450965|36.858105| |4.880235|7.294807|12.876249|10.798723|9.419445|7.854590|12.562053|7.517143|5.270600|36.858105| |4.119399|6.062310|7.545109|7.164287|6.471174|5.314270|7.707876|5.622185|4.567207|14.280061|36.858105| |4.118232|6.111082|6.091205|5.984785|5.191950|3.970520|5.005612|4.113550|3.521015|7.746718|13.836458|53.358707| |17.544452|8.853345|5.470193|6.762513|4.961430|3.185753|3.273612|3.170793|2.651705|4.036923|3.640401|5.211340|0.500000| |17.575759|8.795109|6.739485|8.994005|6.246153|3.925248|3.976644|4.037720|3.234576|4.675840|3.859249|5.040168|0.300905|0.500000| |17.626621|8.788561|6.730950|9.866176|6.604052|3.875885|3.679162|3.418603|2.777111|4.434226|3.713224|4.990858|0.300360|0.302731|0.500000| |8.832860|17.555214|8.933309|8.121141|5.890788|4.077625|4.773877|4.486698|3.587955|7.002220|6.462168|9.328356|0.214720|0.209714|0.172967|0.500000| |8.906685|17.476544|8.955368|8.808874|6.218054|4.035617|4.290626|3.687003|2.995982|6.259011|5.811590|8.928891|0.215075|0.173576|0.212538|0.303809|0.500000| |3.194047|3.615666|5.069035|7.953113|13.042889|17.669916|8.504925|6.264460|5.063084|5.628216|4.317028|4.570251|0.075358|0.090500|0.090142|0.092127|0.092005|0.500000| |3.245749|4.035888|5.617092|6.899187|8.011498|8.999628|17.559031|8.982514|7.325223|8.867103|7.319669|6.532801|0.078210|0.090660|0.085904|0.110770|0.102484|0.217564|0.500000| |4.278262|4.817724|6.268767|8.152051|7.933241|6.728022|8.627366|17.673177|9.176026|6.718325|4.966962|5.271945|0.099293|0.136153|0.107146|0.136506|0.107674|0.150183|0.172624|0.500000| |2.816125|3.108912|3.647661|4.731289|4.938079|4.347459|5.457227|9.103887|17.715611|4.240458|3.773687|4.181883|0.070142|0.085859|0.072152|0.091192|0.075358|0.114395|0.144035|0.218996|0.500000| |2.672533|3.084575|3.772181|4.805672|5.258407|5.019193|6.885676|9.078551|17.684916|4.842775|4.463233|4.683839|0.066433|0.078129|0.069550|0.089125|0.077043|0.136798|0.219728|0.173560|0.289217|0.500000| |3.372197|4.544590|5.501611|5.831684|5.661072|4.900626|7.287728|5.531622|4.873206|9.230144|17.695078|12.679224|0.084449|0.090077|0.085846|0.135187|0.121630|0.116912|0.228377|0.128119|0.109771|0.140993|0.500000| |3.416831|4.673057|4.693931|4.967229|4.496672|3.477125|4.268738|3.565404|3.183175|5.845647|9.468620|26.042009|0.090189|0.086323|0.086576|0.141739|0.141599|0.084539|0.119969|0.092042|0.077813|0.088872|0.235347|0.500000| |4.718573|7.357300|6.538715|6.371785|5.280695|3.837004|4.523558|3.742725|3.161599|6.984253|9.338420|26.078783|0.122938|0.112064|0.116767|0.216247|0.252204|0.089690|0.116557|0.101356|0.077822|0.084589|0.181623|0.320013|0.500000| 511.095574 -2571.177193 931.014976 -71.244154 -1200.310797 688.688720 -511.622077 2.001030 BCF4FFFFFFFFFFFD 41A339998BFFFFFE 413BF6B0CBA2E8B7 405FFFFFFFFFFFFE BBC79CA100000000 40EA7D1FFFFFFFFF