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104.8287 0.7461 0.7499 0.7259 0.6441 0.7419 0.7447 0.7482 0.7391 0.3185 0.7485 0.0560 0.3265 0.6233 0.4419 0.1760 0.3968 0.6555 0.7456 0.5010 0.6799 0.1739 0.1813 0.4560 0.6429 0.6846 0.7332 0.2415 0.2337 0.2166 0.6494 0.7499 0.3308 0.6924 0.6393 0.4568 0.7227 0.7212 0.6601 0.6313 0.7480 0.3127 0.5559 0.6993 0.6930 0.2961 0.6956 0.5283 0.2229 0.7488 0.7188 0.7499 0.7341 0.7265 0.2753 0.0534 0.2076 0.2300 0.2077 0.0116 0.6579 0.7500 0.7365 0.7151 0.2545 0.6839 0.1300 0.6086 0.2848 0.2583 0.8546 0.8571 0.8412 0.7835 0.8518 0.8537 0.8559 0.8500 0.4832 0.8562 0.1061 0.4923 0.7679 0.6130 0.2993 0.5682 0.7919 0.8542 0.6676 0.8094 0.2963 0.3069 0.6263 0.7827 0.8128 0.8461 0.3890 0.3789 0.3561 0.7875 0.8571 0.4971 0.8183 0.7800 0.6271 0.8390 0.8380 0.7952 0.7740 0.8558 0.4764 0.7146 0.8230 0.8187 0.4569 0.8205 0.6913 0.3646 0.8564 0.8364 0.8571 0.8466 0.8416 0.4318 0.1014 0.3438 0.3740 0.3439 0.0228 0.7937 0.8571 0.8483 0.8339 0.4057 0.8123 0.2300 0.7567 0.4433 0.4106 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 7 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 12.00000 14.00307 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 660.23747 3472.52219 3978.31936 1.00000 0.00198 -0.00118 -0.00197 0.99993 0.01193 0.00120 -0.01192 0.99993 1 0.13119 0.02494 0.02177 2.73347 0.51972 0.45364 76.32 118.11 183.81 220.88 321.32 322.09 340.17 440.66 507.31 515.63 568.21 696.40 778.81 827.35 948.00 1004.95 1058.58 1090.98 1133.05 1170.90 1244.25 1323.57 1431.79 1495.54 1533.76 1562.08 1569.23 1605.61 1620.61 1648.62 1687.30 1705.94 1750.70 1800.40 1867.76 1879.36 1907.21 2004.34 2033.25 2054.20 2085.71 2104.56 2118.67 2173.42 2233.97 2258.90 2307.14 2321.81 2334.68 2345.62 2357.37 2380.05 2446.29 2475.93 2553.77 2704.67 4544.09 4608.74 4613.47 4648.70 4696.15 4712.09 4722.51 4726.79 4764.42 4795.70 4905.35 4975.39 5397.38 0.230168 0.240608 0.241552 0.193634 -511.433699 -511.423258 -511.422314 -511.470232 1.607178D-04 MUNgauss RevisionA2.1 retrievium 21-Dec-2022 GDB_13 Smiles: CC1=CN2NCC(CC2=N1)C=C RHF 6-31G(d) (6D,10F) C1 163.110948 |X|Y|Z| 19.809125 44.577343 10.663349 21.116618 9 6 7 6 3 |36.858105| |12.732934|36.858105| |7.411244|14.062131|36.858105| |5.236526|8.791124|13.878744|53.358707| |3.840584|5.396744|7.706722|18.442583|53.358707| |3.195994|4.260868|5.190873|11.008338|17.757906|36.858105| |3.175055|4.200837|4.628739|9.351552|10.560105|12.436549|36.858105| |3.836717|5.291670|5.264679|10.485545|8.787757|7.638598|12.382801|36.858105| |5.354735|8.942827|8.709908|19.337445|10.590262|6.866951|7.640865|12.719816|36.858105| |7.624088|13.928862|8.548623|11.889932|7.347088|4.699342|5.104244|7.591670|14.670032|53.358707| |2.583371|3.211687|3.416029|6.144811|6.853033|7.606847|12.651860|7.575017|4.987095|5.195196|36.858105| |2.275597|2.740398|2.885607|4.919313|5.469411|5.365311|7.600744|5.339057|3.907769|4.324229|14.452215|36.858105| |17.552975|8.909653|5.842915|6.173688|4.664140|2.968256|2.952325|3.615116|4.809246|9.175516|2.464192|2.165139|0.500000| |17.557622|8.921296|5.819958|6.151113|4.690585|2.934421|3.016971|3.632452|4.822029|9.252807|2.484492|2.227407|0.302388|0.500000| |17.564101|8.897684|6.967635|6.443583|4.984409|2.990804|2.882304|3.318385|4.465287|7.643902|2.369137|2.107146|0.300869|0.300813|0.500000| |6.267955|8.568503|17.820993|12.110399|9.349342|4.596505|3.934642|4.171483|5.948406|7.901834|3.024084|2.611861|0.140405|0.139798|0.188966|0.500000| |3.680076|4.946620|7.239989|13.376059|25.882412|9.436783|5.746616|5.058995|6.060659|6.337109|4.222627|3.457639|0.092513|0.089937|0.100621|0.202166|0.500000| |3.119733|4.087809|4.828284|9.560810|12.216771|17.456259|8.843318|7.055126|6.325572|6.159450|6.860286|4.778677|0.082778|0.078392|0.080916|0.119208|0.227705|0.500000| |2.761221|3.514075|4.240482|7.950332|12.644612|17.604439|8.800054|5.526049|5.002325|5.099535|7.014932|5.472448|0.071386|0.071320|0.073241|0.110357|0.221569|0.300458|0.500000| |3.139119|4.096153|4.530423|8.676985|9.921416|8.953777|17.544417|8.850192|6.753155|6.563546|8.963405|7.276564|0.079326|0.084688|0.079816|0.108775|0.148129|0.174606|0.212153|0.500000| |3.555432|4.684070|4.582537|8.461860|7.336743|6.665780|8.800715|17.516542|8.975132|8.798427|7.154038|4.958322|0.096975|0.092194|0.085809|0.103766|0.126859|0.200760|0.138869|0.173868|0.500000| |3.673984|4.794992|4.488083|7.939602|6.760022|5.541216|8.752837|17.597883|8.998937|9.496692|6.650554|5.264018|0.096284|0.100819|0.087368|0.100992|0.112080|0.141372|0.123290|0.217339|0.303586|0.500000| |2.485551|3.051051|3.212743|5.653920|6.147426|6.713741|8.647569|6.720010|4.594191|4.916853|17.636356|9.197008|0.067107|0.065748|0.063349|0.079400|0.110337|0.197557|0.170334|0.172301|0.207953|0.160312|0.500000| |2.272896|2.723422|2.874422|4.830015|5.383005|4.936266|6.879219|4.909148|3.783177|4.243756|9.085460|17.693486|0.059330|0.062505|0.058710|0.072727|0.093581|0.116858|0.142131|0.217701|0.120145|0.139462|0.173778|0.500000| |2.039919|2.403552|2.505984|4.144860|4.542375|4.304637|5.463942|4.291116|3.273781|3.747752|9.103635|17.715067|0.054511|0.055548|0.052729|0.063754|0.082480|0.112499|0.123770|0.143371|0.116847|0.118943|0.219809|0.289140|0.500000| 511.183794 -2588.044405 939.329823 -71.337647 -1208.868435 697.204565 -511.663870 2.000939 4038000000000001 41A1F0271FFFFFFF 413A177EBA2E8BA1 40BE46FFFFFFFFFD 4010000000000000 41677A9020000001