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182.8427 100.6307 40.7146 0.7467 0.7477 0.7500 0.7069 0.5159 0.6879 0.6715 0.7490 0.5573 0.2898 0.5515 0.5417 0.7480 0.0970 0.4589 0.3593 0.6222 0.6063 0.7483 0.6346 0.1498 0.7370 0.7487 0.6888 0.5162 0.7424 0.5568 0.7337 0.4648 0.4617 0.1781 0.7446 0.3459 0.3260 0.5398 0.7460 0.6709 0.4450 0.5119 0.7112 0.2164 0.4878 0.3987 0.7414 0.4342 0.4544 0.6365 0.6104 0.4771 0.7341 0.5965 0.2630 0.3124 0.1613 0.3247 0.2153 0.4199 0.2787 0.0352 0.7174 0.7207 0.7491 0.1351 0.7434 0.2073 0.7136 0.1754 0.6230 0.3004 0.8550 0.8557 0.8571 0.8283 0.6807 0.8151 0.8035 0.8565 0.7157 0.4493 0.7109 0.7028 0.8558 0.1768 0.6291 0.5287 0.7671 0.7549 0.8560 0.7765 0.2605 0.8486 0.8563 0.8158 0.6809 0.8522 0.7153 0.8464 0.6346 0.6317 0.3024 0.8536 0.5140 0.4917 0.7011 0.8545 0.8031 0.6159 0.6772 0.8313 0.3558 0.6558 0.5701 0.8515 0.6055 0.6249 0.7779 0.7581 0.6460 0.8467 0.7473 0.4165 0.4761 0.2779 0.4902 0.3543 0.5914 0.4359 0.0680 0.8355 0.8377 0.8566 0.2381 0.8528 0.3434 0.8329 0.2984 0.7677 0.4620 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 1020.14757 2699.54033 3551.13840 0.99994 0.01110 0.00100 -0.01109 0.99991 -0.00781 -0.00109 0.00780 0.99997 1 0.08490 0.03208 0.02439 1.76910 0.66854 0.50821 101.02 112.49 212.59 228.29 288.47 322.83 439.58 475.20 518.23 560.87 675.67 719.64 792.65 850.90 922.51 1002.64 1044.81 1089.07 1181.67 1223.79 1295.16 1364.19 1396.97 1459.04 1461.83 1498.69 1526.55 1559.12 1564.27 1615.32 1619.61 1643.32 1678.55 1716.86 1776.25 1844.57 1857.90 1874.67 1899.39 1972.26 2005.49 2047.34 2079.79 2112.26 2135.94 2157.60 2214.26 2255.31 2300.29 2333.18 2351.86 2367.40 2566.65 2628.98 2692.41 2707.89 4559.25 4590.80 4597.92 4671.30 4713.55 4767.01 4796.91 4810.96 4844.74 4858.05 4880.85 4904.23 5354.35 0.229109 0.239302 0.240246 0.193067 -478.256881 -478.246688 -478.245744 -478.292923 1.582391D-04 MUNgauss RevisionA2.1 retrievium 12-Jun-2022 GDB_13 Smiles: CC1=CC=C2C=CC(NC12)C=C RHF 6-31G(d) (6D,10F) C1 159.104799 |X|Y|Z| 24.526759 39.115381 10.783802 21.789798 9 6 7 8 1 |36.858105| |12.725379|36.858105| |7.460143|14.304236|36.858105| |5.039985|8.244453|12.878121|36.858105| |4.989713|8.037466|8.340121|14.314888|36.858105| |3.736375|5.104400|5.113822|7.429116|13.070740|36.858105| |3.545677|4.507978|4.160575|5.185481|7.933673|14.342924|36.858105| |4.140931|5.004439|4.166116|4.606239|6.631049|7.579344|12.486826|36.858105| |5.936210|7.525509|5.486079|5.518780|7.735435|6.628753|7.600049|12.987142|53.358707| |7.201100|12.584924|8.268519|8.217237|12.631553|7.551714|6.817289|7.918237|17.838270|36.858105| |3.430718|3.851712|3.318132|3.562957|4.575619|5.219095|7.647439|12.624039|10.665039|5.120297|36.858105| |2.963078|3.173336|2.756482|2.898093|3.563016|3.990379|5.427625|7.596056|7.449564|3.990082|14.463635|36.858105| |17.569677|8.894735|6.986956|4.587719|4.236528|3.245734|3.031775|3.395728|6.182533|5.375920|2.914883|2.557295|0.500000| |17.546453|8.899992|5.812186|4.364715|4.515782|3.566511|3.530030|4.321788|8.691856|6.477851|3.738230|3.230362|0.300392|0.500000| |17.521286|8.886739|5.898340|4.384561|4.493764|3.498323|3.380126|3.976246|7.291410|6.458127|3.270863|2.907233|0.301006|0.303235|0.500000| |6.536562|8.882349|17.719823|8.422479|5.768534|4.039327|3.384072|3.383928|5.800635|5.684800|2.821809|2.403950|0.198683|0.142915|0.146194|0.500000| |4.009798|5.727843|8.405843|17.724475|8.837527|6.364651|4.483737|3.835663|5.857557|5.657156|3.115883|2.586118|0.106089|0.098825|0.099119|0.197112|0.500000| |3.172086|4.167264|4.422969|6.498307|8.649944|17.693654|9.084270|5.446972|6.579663|5.434744|4.237608|3.416277|0.079056|0.083764|0.083081|0.101937|0.177712|0.500000| |2.961977|3.592535|3.390996|4.129790|5.615021|9.111559|17.690924|8.569288|7.496567|4.930822|7.067191|5.501074|0.071954|0.082552|0.079411|0.079509|0.104725|0.217906|0.500000| |3.974079|4.582882|3.781235|4.064831|5.590593|6.162637|8.938611|17.506312|12.556859|6.941519|9.006025|7.326118|0.090357|0.113378|0.111756|0.086832|0.095196|0.131284|0.199788|0.500000| |5.596300|7.021953|5.492084|5.512781|7.126192|6.165654|6.736053|9.387360|25.824135|9.476264|7.523749|5.134852|0.124608|0.174324|0.132108|0.120736|0.121958|0.129949|0.142094|0.183156|0.500000| |6.460868|8.989629|6.470247|6.422594|8.956005|6.549280|6.221469|7.233675|12.599059|17.459792|4.685721|3.874480|0.135942|0.157167|0.186165|0.134865|0.133479|0.137818|0.130920|0.209879|0.183096|0.500000| |3.301493|3.726801|3.302198|3.563246|4.425218|5.000813|6.715329|8.652729|9.361356|4.706827|17.639923|9.183650|0.079476|0.100740|0.085048|0.078778|0.087898|0.115964|0.174957|0.172843|0.215588|0.114355|0.500000| |2.631428|2.771780|2.453228|2.561822|3.047279|3.377086|4.344319|5.460565|5.948851|3.331599|9.106590|17.713688|0.064353|0.080102|0.071312|0.060475|0.064594|0.082909|0.125396|0.144050|0.119841|0.089078|0.219296|0.500000| |2.902639|3.066657|2.648191|2.764065|3.390051|3.756185|5.005470|6.879526|6.840960|3.856975|9.090945|17.695677|0.069400|0.086683|0.081313|0.064346|0.068464|0.089912|0.141102|0.219576|0.124214|0.109292|0.173685|0.289142|0.500000| 478.139922 -2444.248355 891.493198 -68.444763 -1143.059998 664.574006 -478.485992 2.000724 4038000000000005 419C3886BBFFFFFB 41350064447711D9 40C493FFFFFFFFFF BFF0000000000000 4160E251E0000001