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1169.45770 1946.09980 2728.84642 0.99995 -0.01002 0.00240 0.01011 0.99913 -0.04050 -0.00199 0.04052 0.99918 1 0.07406 0.04451 0.03174 1.54323 0.92736 0.66136 117.47 199.87 212.99 286.66 359.28 399.22 401.44 531.52 603.82 658.30 748.21 777.44 829.68 840.45 865.56 930.79 958.57 1109.34 1162.82 1227.54 1247.37 1267.71 1411.75 1460.68 1578.19 1588.45 1639.36 1652.25 1668.23 1714.30 1806.74 1834.07 1867.41 1900.98 1975.78 2024.42 2176.27 2211.46 2239.70 2330.88 2336.59 2364.90 2542.20 2695.39 3541.98 3608.59 4628.56 4716.90 4780.31 4796.63 4829.71 4853.90 4891.52 4921.95 0.165191 0.174743 0.175687 0.130419 -491.799405 -491.789852 -491.788908 -491.834177 1.518330D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=NN2CC2C#CC=CC#C1 RHF 6-31G(d) (6D,10F) C1 156.068748 |X|Y|Z| 31.765283 24.300546 13.010647

21.575252 11 6 7 9 2

|36.858105| |12.663442|36.858105| |7.672004|15.106482|53.358707| |6.812409|8.461167|18.480903|53.358707| |4.522482|5.510986|11.171010|18.015209|36.858105| |5.280248|6.192478|11.113803|17.390537|12.875455|36.858105| |4.949947|6.202460|10.052163|10.311379|7.435437|13.052185|36.858105| |4.488926|5.659773|8.241036|7.408783|5.246440|7.208028|15.967307|36.858105| |3.866956|4.743259|6.372449|5.476191|3.843356|4.695980|7.253951|13.231628|36.858105| |4.077702|5.095824|6.351522|5.131278|3.449182|4.014574|5.495992|7.840485|14.225671|36.858105| |5.416559|7.535901|8.344456|6.086666|3.812374|4.363334|5.574777|6.870365|8.011049|13.272016|36.858105| |7.487927|13.106565|11.529438|7.457974|4.305566|4.824108|5.622231|6.036797|5.843847|7.371910|15.942355|36.858105| |17.639119|8.906436|9.637873|10.180657|4.797724|5.350800|4.543717|3.942052|3.331991|3.399900|4.259045|5.529034|0.500000| |17.542095|8.931485|8.554166|8.226802|4.259331|5.403696|5.297266|4.866546|4.163135|4.270120|5.360969|6.626822|0.300273|0.500000| |17.578208|8.941689|7.921803|6.838049|3.660191|4.078727|3.968469|3.783078|3.468046|3.814375|5.103597|6.900285|0.298681|0.301925|0.500000| |3.898771|4.395290|7.991171|12.148351|17.714255|8.619963|5.476372|4.137923|3.190939|2.892873|3.148653|3.513343|0.119348|0.102662|0.090000|0.500000| |4.041838|5.212056|10.739191|12.105733|17.742473|8.689061|6.929057|5.312911|4.006419|3.610942|3.951594|4.372816|0.114369|0.104752|0.094127|0.290117|0.500000| |4.843529|5.036382|8.017997|12.007574|8.638439|17.722864|8.851705|5.805964|4.062184|3.488293|3.703707|4.022615|0.141437|0.144713|0.105542|0.210543|0.170967|0.500000| |3.208104|3.749687|5.105074|4.596099|3.337282|3.983372|5.732081|8.790217|17.720310|9.103196|5.660970|4.410845|0.078823|0.096221|0.081291|0.079316|0.096610|0.099564|0.500000| |3.435018|4.075109|5.091377|4.240818|2.896619|3.278136|4.231467|5.589822|9.067190|17.745030|8.681821|5.622759|0.081051|0.099488|0.092359|0.069248|0.084305|0.081327|0.218533|0.500000| 491.460284 -2394.946443 855.689870 -67.908424 -1115.704713 623.740121 -491.964592 2.001026 4044000000000000 41B5BBFEBDFFFFFB 4150F6A15C18F9BE 40A9C40000000000 C000000000000000 41B55DB2AC000000