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13.07034 -0.3783 1.6975 0.5976 1.8390 |XX|YY|ZZ|XY|XZ|YZ| -55.7375 -74.0842 -72.8453 -3.2516 -1.6081 3.8236

|XX|YY|ZZ|XY|XZ|YZ| 11.8182 -6.5285 -5.2897 -3.2516 -1.6081 3.8236

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10.9668 5.2495 12.0719 2.5955 7.8479 26.1710 1.8381 0.2082 11.2816 44.0307 12.3021 50.3296 29.6113 4.9366 3.5476 4.0493 3.3829 3.4510 11.6264 11.5468 12.6393 5.5765 1.2016 4.9043 7.6934 25.8500 8.1177 40.6989 38.2047 53.6498 26.2558 31.0404 53.6698 11.1964 19.3054 11.0135 39.6677 113.8534 0.7157 0.9015 2.2138 0.3898 0.8632 1.0473 3.1275 0.9383 2.8778 1.3331 5.0166 3.6886 3.0121 1.8790 2.7903 8.1585 11.1681 3.5227 3.2346 5.5125 6.2236 15.5854 5.3191 4.5046 3.2093 3.5698 2.8555 2.8155 1.0882 10.6090 1.6858 2.2958 2.7495 2.4456 4.5453 5.7190 19.4188 5.1628 2.1140 4.1649 2.0467 6.0825 5.8489 10.5244 22.1552 24.1461 16.1069 12.5211 1.9574 11.7193 29.5341 8.9401 168.0925 42.5107 162.1224 101.6835 70.0622 67.4281 48.9701 110.5000 85.6297 205.4818 103.8516 0.6546 0.6710 0.6609 0.6684 0.7500 0.4278 0.6400 0.4871 0.2144 0.4186 0.2711 0.3579 0.2965 0.5110 0.1010 0.3326 0.2414 0.4374 0.5172 0.6912 0.7421 0.0726 0.7419 0.6413 0.5609 0.5051 0.7219 0.5792 0.2623 0.4707 0.4939 0.6783 0.5722 0.4443 0.4146 0.5941 0.5816 0.7496 0.6004 0.5239 0.7470 0.4923 0.2550 0.6046 0.6850 0.6152 0.7498 0.7404 0.4659 0.7253 0.1217 0.6733 0.0505 0.7447 0.1044 0.7320 0.5125 0.7409 0.7399 0.4673 0.7374 0.1060 0.3033 0.7912 0.8031 0.7958 0.8012 0.8571 0.5993 0.7805 0.6551 0.3530 0.5901 0.4266 0.5271 0.4574 0.6764 0.1835 0.4991 0.3889 0.6086 0.6818 0.8174 0.8520 0.1354 0.8518 0.7814 0.7187 0.6712 0.8385 0.7335 0.4156 0.6401 0.6612 0.8083 0.7279 0.6153 0.5862 0.7453 0.7355 0.8569 0.7503 0.6876 0.8552 0.6598 0.4064 0.7536 0.8131 0.7618 0.8570 0.8508 0.6357 0.8408 0.2170 0.8048 0.0962 0.8537 0.1890 0.8453 0.6777 0.8512 0.8505 0.6369 0.8488 0.1917 0.4655

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 6 6 6 7 6 6 6 6 6 6 7 7 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783

972.44178 1919.54356 2426.68650 0.99942 -0.03348 0.00560 0.03332 0.99909 0.02666 -0.00648 -0.02645 0.99963 1 0.08907 0.04512 0.03569 1.85589 0.94019 0.74371 143.18 173.06 241.17 328.69 393.78 475.86 577.13 639.77 752.94 794.07 904.24 975.33 991.29 1025.11 1120.19 1146.07 1213.87 1225.10 1283.09 1336.21 1372.69 1410.59 1443.26 1528.54 1550.06 1627.89 1656.95 1680.56 1680.72 1720.57 1730.21 1755.35 1790.76 1820.74 1872.67 1932.65 1980.35 2011.48 2036.57 2075.73 2104.45 2150.26 2180.85 2244.04 2286.90 2335.16 2345.20 2362.02 2381.88 2389.45 2489.08 2672.15 4610.78 4645.71 4658.46 4686.03 4701.88 4735.41 4749.05 4818.91 4849.47 4865.91 5650.85 0.207952 0.216470 0.217414 0.174115 -510.260059 -510.251541 -510.250597 -510.293896 1.452256D-04 MUNgauss RevisionA2.1 retrievium 16-Nov-2022 GDB_13 Smiles: CC1=C2N3CCC4C3C4C2=NN1 RHF 6-31G(d) (6D,10F) C1 161.095297 |X|Y|Z| 21.852027 31.730001 14.002838

21.333362 11 6 7 8 3

|36.858105| |12.737971|36.858105| |7.277126|14.046468|36.858105| |5.444744|7.255362|13.352487|53.358707| |4.730022|5.681808|8.018856|17.571725|36.858105| |3.855000|4.831516|6.582002|10.764443|12.331067|36.858105| |3.514459|4.554436|6.554610|10.870390|7.978796|12.475932|36.858105| |3.988385|5.243416|8.339956|17.498850|8.212989|7.807197|12.761114|36.858105| |3.867624|5.421035|8.144891|10.669797|6.053852|7.171066|12.515712|12.618877|36.858105| |5.175055|8.673218|13.607455|10.996991|5.989702|6.326711|7.395689|8.116230|12.844510|36.858105| |5.168254|8.379581|8.483033|7.384058|4.471928|4.721860|5.083347|5.245764|7.336002|14.737481|53.358707| |7.594980|13.979804|8.881182|7.260097|4.442081|4.281893|4.229654|4.551271|5.366623|9.212421|19.249808|53.358707| |17.548463|8.892739|5.692773|6.023501|3.793771|3.219680|3.051822|3.476584|3.432835|4.485405|6.416174|9.306911|0.500000| |17.540114|8.870200|5.833999|6.272239|4.407036|3.716356|3.256505|3.502687|3.459886|4.501875|6.293354|8.924290|0.301338|0.500000| |17.602117|8.981626|6.818324|8.029571|5.126110|3.883397|3.515942|4.113464|3.728636|4.660433|5.909169|7.680812|0.301628|0.301168|0.500000| |3.951279|4.431788|5.777453|12.437101|17.566299|8.772642|6.696128|7.093439|4.981310|4.631214|4.924491|4.881492|0.091401|0.102861|0.122699|0.500000| |5.476144|6.079422|7.383249|12.269101|17.598678|8.586490|5.715652|5.818097|4.849113|5.309926|5.837213|6.215231|0.116547|0.148450|0.167623|0.301463|0.500000| |3.243383|3.828237|4.812417|7.818893|8.679498|17.567268|8.788278|5.882550|5.368373|4.681649|5.119738|4.719190|0.076840|0.088679|0.091826|0.221356|0.190665|0.500000| |4.060266|5.198966|6.586376|8.858378|8.690202|17.571374|8.724868|6.098269|6.612178|6.721797|7.271842|6.571612|0.093543|0.112219|0.108680|0.173886|0.216168|0.302358|0.500000| |2.933030|3.633066|4.807710|7.719561|5.841535|8.470696|17.709446|8.525550|8.626512|5.449677|5.640312|4.728406|0.072431|0.076489|0.081777|0.152312|0.124741|0.216894|0.181129|0.500000| |3.475560|4.286984|6.048894|11.790771|6.183428|5.698367|8.329101|17.739583|8.298678|5.859407|5.778307|5.145796|0.086814|0.084798|0.101584|0.169435|0.130276|0.133330|0.127840|0.199260|0.500000| |3.282097|4.368176|5.795475|7.613132|4.561138|5.330372|8.528551|8.434080|17.733769|8.523460|8.534864|6.200952|0.083781|0.082313|0.087699|0.111119|0.105906|0.121899|0.139943|0.213216|0.197830|0.500000| |6.786583|9.009951|6.120194|5.717637|3.652874|3.550754|3.487698|3.685666|4.262670|6.346023|12.832178|26.126341|0.189515|0.174255|0.138584|0.084758|0.105978|0.082868|0.110982|0.082417|0.088212|0.105682|0.500000| 510.053997 -2635.205413 963.565782 -70.672014 -1232.257649 721.789635 -510.468014 2.000812 408D40000000000A 41A9C77F37FFFFFC 41432F40E82FA0BC 40F6805000000002 4030000000000000 41B7A95DFD000000