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13.5793 21.9722 3.1884 7.3072 0.2146 2.1217 3.9588 12.9389 0.3764 0.6258 1.9256 2.5318 2.2243 6.7514 14.1075 5.5827 2.6382 2.2038 62.2949 78.8430 27.5051 40.5330 25.8371 1.6565 10.7878 9.8199 3.4143 1.7214 2.6472 0.8630 0.8636 0.8373 7.4296 3.1045 2.5278 1.3279 2.5274 2.6430 6.3675 0.4589 21.8645 11.3784 19.5588 2.1484 10.5225 2.1580 0.6913 4.7365 1.2438 4.5692 7.2792 7.5653 10.3013 35.2569 42.4400 19.4441 11.8857 45.0393 33.7551 35.0658 32.6607 30.9813 25.3899 17.3470 9.8935 10.9524 1.6746 5.0868 0.5503 1.6682 1.3912 0.8546 0.3910 0.0644 0.2016 0.7972 1.1407 1.8665 1.8233 0.1622 4.7538 5.3932 4.2728 5.9185 9.3281 2.9404 4.2144 3.8850 4.4389 8.8287 6.3236 3.4250 2.9336 5.5775 6.1793 4.8032 3.7294 6.9493 1.6926 4.6520 1.3805 4.2961 0.8680 1.4925 3.7647 4.6916 5.4709 5.8733 5.0089 3.9013 6.9761 1.4953 5.7528 5.6459 1.5931 2.3133 14.4730 8.5275 20.8164 11.4677 4.0624 12.5491 5.9372 19.3319 57.0145 44.7194 144.4681 122.6301 71.1585 41.4336 83.7722 50.9379 80.4311 41.6317 127.0668 89.4607 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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 7 6 6 6 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 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 1267.52099 1743.84111 2640.68157 0.99932 -0.03684 -0.00033 0.03684 0.99931 0.00485 0.00015 -0.00486 0.99999 1 0.06833 0.04967 0.03280 1.42384 1.03492 0.68344 165.37 246.67 251.90 277.23 288.93 319.69 359.40 387.41 434.74 501.52 582.66 708.88 751.45 766.60 861.55 940.57 1008.52 1038.50 1107.35 1201.54 1286.91 1363.15 1369.09 1422.13 1458.42 1461.71 1502.19 1508.46 1566.10 1578.23 1618.24 1668.53 1711.54 1720.87 1759.08 1782.98 1820.82 1881.06 1945.67 1994.20 2051.35 2063.12 2118.30 2143.15 2191.16 2193.01 2257.44 2264.29 2352.75 2355.59 2361.92 2366.49 2380.28 2612.30 2633.87 2708.15 4573.65 4599.07 4601.84 4627.78 4683.10 4704.11 4719.28 4740.02 4753.04 4863.54 4910.22 5384.06 5531.83 0.228588 0.238899 0.239843 0.193500 -511.400278 -511.389967 -511.389023 -511.435366 1.554352D-04 MUNgauss RevisionA2.1 retrievium 08-Sep-2022 GDB_13 Smiles: CC1C2=NN=CC2C2(N)CC12C RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 26.201258 30.428504 13.216598 21.923378 9 6 7 7 2 |36.858105| |12.491346|36.858105| |7.469744|12.683613|36.858105| |6.353738|7.580139|15.137241|53.358707| |4.390456|5.238500|8.757288|18.162429|53.358707| |4.084903|5.270115|8.514490|11.802185|20.525622|36.858105| |4.988713|7.670696|12.779349|11.267161|11.309516|12.719490|36.858105| |5.026863|7.586789|8.120666|7.793485|7.399813|7.087481|12.500390|36.858105| |3.712040|5.000988|5.190736|5.596264|5.701502|5.483746|7.612245|13.315710|53.358707| |5.753303|7.374007|7.011453|7.577900|6.825862|5.700403|7.431297|12.749915|10.209106|36.858105| |7.322347|12.327721|8.175147|7.589386|6.256498|5.123075|7.784054|12.472498|9.833473|12.625955|36.858105| |5.695260|7.288531|5.094433|5.328493|4.593331|3.698775|5.028307|7.157990|8.154195|7.298606|12.609665|36.858105| |17.578423|8.822656|6.749781|8.721303|5.894845|3.854838|4.471318|4.177938|4.374516|4.499872|5.402455|4.416909|0.500000| |17.555009|8.810278|5.475401|6.379050|4.816103|3.399271|4.137677|4.412799|4.689635|5.036135|6.575071|6.099723|0.301284|0.500000| |17.582191|8.801637|6.765956|8.696450|6.172888|4.131696|4.755868|4.908257|4.937329|6.269553|6.691780|5.121498|0.302264|0.300684|0.500000| |8.875511|17.484466|8.968291|8.140487|6.068134|4.563954|6.548322|6.255944|6.293310|5.499163|8.890044|6.902669|0.211802|0.213971|0.173293|0.500000| |3.334430|4.117916|5.781652|8.048467|12.732721|17.745778|8.262434|5.806215|7.032356|4.754216|4.196316|3.230547|0.087984|0.079778|0.094242|0.102863|0.500000| |4.301208|6.407008|8.808270|8.583586|8.729965|8.967880|17.481658|8.900938|9.729861|5.510031|6.322198|4.643794|0.110852|0.103233|0.109842|0.176049|0.197513|0.500000| |3.449293|4.371055|4.347922|4.891118|4.954242|4.528152|5.696071|9.354095|25.965459|7.313445|6.416085|5.884535|0.082415|0.091006|0.095782|0.111203|0.121179|0.145356|0.500000| |3.532814|4.774906|4.740215|5.076957|5.055604|4.691397|6.551642|9.368837|25.887051|5.836039|6.541837|6.082890|0.086063|0.093111|0.092960|0.131154|0.123064|0.194758|0.325871|0.500000| |4.645133|5.421367|5.025240|5.796255|5.449195|4.514404|5.441856|8.676179|9.540040|17.682974|8.622567|6.907008|0.103768|0.120903|0.141293|0.122371|0.111970|0.122651|0.223560|0.152768|0.500000| |6.001983|6.883633|7.341581|8.945926|7.955395|6.122039|6.915508|8.530628|7.630119|17.697811|8.453867|5.442344|0.133396|0.137836|0.201549|0.139156|0.138243|0.139191|0.150129|0.126469|0.293991|0.500000| |6.049748|6.482436|4.479693|4.934388|4.189594|3.247438|4.153519|5.407291|6.211974|6.203899|8.836889|17.548614|0.127670|0.200865|0.153196|0.167627|0.079213|0.105701|0.128256|0.125902|0.169929|0.140010|0.500000| |5.140585|6.688663|4.755051|4.971876|4.300428|3.458690|4.714062|6.037873|7.352505|5.452000|8.840942|17.525570|0.117222|0.154975|0.122261|0.206958|0.084593|0.129741|0.140932|0.166813|0.140744|0.121219|0.301495|0.500000| |4.409161|5.382834|4.280543|4.663630|4.221407|3.473891|4.547669|6.769632|9.011856|6.880289|8.827170|17.563177|0.099372|0.128265|0.116535|0.141352|0.087050|0.117846|0.200583|0.186291|0.208439|0.139744|0.302530|0.301623|0.500000| 511.205390 -2662.692865 976.595957 -71.327948 -1246.219466 734.590600 -511.628866 2.000828 40677FFFFFFFFFF8 41A07FE3B9FFFFFE 4137FFD6DFFFFFFD 40C04D8000000000 C022000000000000 416372529FFFFFFE