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97.8491 53.3048 98.5397 0.7500 0.7494 0.7490 0.7495 0.7431 0.6709 0.6704 0.7412 0.4741 0.2369 0.6367 0.5152 0.7396 0.6857 0.4579 0.7454 0.6683 0.4360 0.6243 0.3835 0.6637 0.3066 0.7340 0.2107 0.2682 0.3632 0.3525 0.7440 0.6383 0.7055 0.7435 0.7339 0.2304 0.5335 0.3898 0.5493 0.4550 0.4342 0.3957 0.7471 0.6863 0.4081 0.6799 0.5887 0.3450 0.4245 0.6390 0.5803 0.5535 0.7243 0.6751 0.7459 0.1814 0.2094 0.4538 0.2518 0.1396 0.0339 0.2868 0.3406 0.6765 0.3838 0.6168 0.2208 0.1997 0.6300 0.3759 0.1924 0.3307 0.8571 0.8568 0.8565 0.8568 0.8526 0.8031 0.8027 0.8514 0.6432 0.3831 0.7780 0.6800 0.8503 0.8136 0.6282 0.8541 0.8011 0.6072 0.7687 0.5544 0.7978 0.4693 0.8466 0.3481 0.4229 0.5329 0.5213 0.8532 0.7792 0.8273 0.8529 0.8465 0.3746 0.6958 0.5609 0.7091 0.6254 0.6055 0.5670 0.8552 0.8140 0.5796 0.8094 0.7411 0.5131 0.5960 0.7797 0.7344 0.7126 0.8401 0.8060 0.8544 0.3071 0.3463 0.6243 0.4023 0.2450 0.0657 0.4457 0.5081 0.8070 0.5548 0.7630 0.3618 0.3329 0.7730 0.5464 0.3227 0.4970 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 7 6 7 6 6 6 6 7 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 14.00307 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 642.44292 4672.49829 5097.31522 0.99999 -0.00380 0.00293 0.00377 0.99994 0.01003 -0.00296 -0.01002 0.99995 1 0.13482 0.01854 0.01699 2.80919 0.38625 0.35406 54.77 70.64 100.20 156.25 188.44 235.26 362.48 386.51 405.04 450.24 511.59 573.75 649.32 712.14 824.00 875.33 991.17 1056.13 1075.82 1186.39 1232.69 1283.53 1340.96 1427.60 1440.84 1470.93 1538.81 1546.07 1557.04 1597.14 1605.47 1642.03 1685.02 1726.20 1747.65 1778.01 1824.21 1942.68 1988.76 2010.17 2041.45 2066.09 2086.96 2111.46 2165.03 2225.45 2242.09 2278.76 2304.48 2358.58 2363.80 2365.19 2668.26 2705.15 2754.50 2784.61 4510.53 4620.47 4625.58 4669.61 4710.11 4750.08 4752.80 4783.32 4804.49 4903.43 4925.27 5010.37 5410.91 0.226823 0.238411 0.239356 0.187760 -511.439766 -511.428177 -511.427233 -511.478828 1.730505D-04 MUNgauss RevisionA2.1 retrievium 24-Nov-2022 GDB_13 Smiles: CC1C=CN(C=NCC=C)C1=N RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 19.116283 11.366049 51.371642 22.348351 5 6 7 4 1 |36.858105| |12.440752|36.858105| |7.437604|12.619952|36.858105| |5.489075|8.219592|14.473910|36.858105| |5.451210|8.108131|8.449572|13.480442|53.358707| |4.009279|5.154655|5.350963|7.743370|18.848248|36.858105| |3.339929|4.118077|4.620330|6.713928|11.259102|15.254227|53.358707| |2.722527|3.192885|3.423590|4.445319|7.168879|8.224897|17.899371|36.858105| |2.370321|2.788197|3.018273|3.783371|5.700981|5.652606|10.652948|12.647153|36.858105| |2.071628|2.377448|2.588130|3.140659|4.521546|4.154947|7.373030|7.612403|14.461164|36.858105| |7.506870|12.486102|8.058783|8.284924|18.511518|7.680411|7.176827|3.973062|3.312514|2.723447|36.858105| |6.267024|7.781797|5.327487|5.402529|10.775558|6.286170|6.067920|3.660370|3.071851|2.544019|15.203507|53.358707| |17.551955|8.811018|6.666407|4.755044|5.995725|3.374737|3.982204|2.422343|2.155867|1.912500|5.481198|6.405085|0.500000| |17.597092|8.823529|5.470649|4.453289|6.488052|3.706507|4.168762|2.569764|2.245434|1.964484|6.857223|9.226542|0.300337|0.500000| |17.560416|8.781956|6.809798|5.497721|7.418725|4.121183|4.728110|2.830053|2.413136|2.118652|6.795465|7.768862|0.301087|0.300757|0.500000| |8.892011|17.529632|8.849249|6.308196|8.538614|4.410702|4.923876|2.898276|2.616185|2.243790|8.967499|9.368989|0.213496|0.214075|0.173459|0.500000| |6.345026|8.309028|17.777506|8.960219|7.887449|4.198308|5.240858|2.978686|2.700282|2.376974|5.594589|5.657908|0.181936|0.131942|0.163049|0.195275|0.500000| |4.273544|5.651077|8.781187|17.830621|12.148007|7.088726|10.123897|4.818937|4.178940|3.506406|5.794916|5.804262|0.107583|0.099663|0.122015|0.131437|0.200750|0.500000| |3.780806|4.644822|4.414434|5.632993|12.553316|17.616181|12.621666|7.450433|5.220198|3.885761|7.183190|9.531398|0.087815|0.101627|0.107113|0.113936|0.098857|0.141293|0.500000| |2.566124|2.915091|3.154577|4.006639|6.134814|6.320943|12.546761|17.566185|8.954402|7.278663|3.507716|4.412348|0.063944|0.067082|0.075484|0.072938|0.077750|0.122805|0.160425|0.500000| |2.695491|3.120439|3.191432|3.989593|6.795150|7.804069|12.283325|17.433286|8.934284|6.051424|4.002125|5.290423|0.066003|0.072209|0.077522|0.079281|0.076716|0.113586|0.241877|0.301856|0.500000| |2.400850|2.878244|3.083443|3.820965|5.806343|5.579962|9.478228|8.667632|17.663156|9.174461|3.426276|4.341521|0.060749|0.063474|0.066657|0.076529|0.076366|0.114570|0.145422|0.172533|0.204809|0.500000| |2.002533|2.256403|2.460493|2.963137|4.221795|3.827383|6.746057|6.897110|9.089715|17.691485|2.562345|3.263827|0.051462|0.052685|0.057581|0.058620|0.063218|0.092206|0.099634|0.218003|0.154280|0.173618|0.500000| |1.908902|2.185251|2.371370|2.812383|3.984810|3.514280|5.901045|5.467413|9.104043|17.714884|2.459008|3.144742|0.049416|0.050464|0.053737|0.058133|0.061260|0.086524|0.092273|0.143398|0.130342|0.218843|0.289165|0.500000| |4.809277|5.727701|4.484920|4.875052|10.072806|7.044563|6.592261|4.116950|3.373446|2.748126|10.018739|25.861021|0.105864|0.141487|0.128953|0.143867|0.099822|0.112405|0.255585|0.099502|0.127183|0.097082|0.071702|0.068689|0.500000| 511.140798 -2505.823831 898.060887 -71.283983 -1167.906129 656.239537 -511.666591 2.001029 4010000000000000 41A36CA4A9FFFFFD 413C40EF82E8BA2A 4066800000000000 4000000000000000 40BEECFFFFFFFFFF