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12.61210 -1.0161 -0.2387 -0.1401 1.0531 |XX|YY|ZZ|XY|XZ|YZ| -72.3390 -73.3124 -74.6295 0.6080 0.1367 1.3258

|XX|YY|ZZ|XY|XZ|YZ| 1.0880 0.1146 -1.2025 0.6080 0.1367 1.3258

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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 26 27 28 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 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 12.00000 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 1.00783 1.00783 1.00783

791.06886 3603.85130 3695.81281 0.99998 -0.00272 -0.00581 0.00318 0.99676 0.08035 0.00557 -0.08037 0.99675 1 0.10949 0.02403 0.02344 2.28140 0.50078 0.48832 48.61 117.83 159.64 225.90 281.79 295.87 372.14 407.24 509.82 568.08 622.53 631.84 748.96 796.96 864.51 877.16 893.46 1112.85 1124.63 1157.83 1194.90 1217.88 1250.02 1326.91 1359.86 1373.12 1437.60 1446.48 1478.41 1517.59 1548.95 1566.26 1614.67 1648.40 1686.32 1690.14 1739.62 1769.17 1839.51 1883.21 1929.36 1936.93 1959.96 1980.74 1988.16 2062.55 2066.21 2127.96 2159.95 2163.58 2180.41 2193.54 2259.95 2342.21 2349.58 2355.81 2366.83 2367.57 2382.25 2413.02 2693.13 3451.25 4598.53 4605.28 4618.61 4620.63 4623.51 4646.43 4650.73 4658.66 4679.22 4683.89 4689.63 4695.05 4719.77 4792.13 4796.49 5272.08 0.265202 0.276148 0.277092 0.227959 -463.358188 -463.347241 -463.346297 -463.395430 1.647929D-04 MUNgauss RevisionA2.1 retrievium 05-Apr-2022 GDB_13 Smiles: CC(=CC12CC(C1)CCC2)C#C RHF 6-31G(d) (6D,10F) C1 160.125201 |X|Y|Z| 18.313895 16.692358 43.205098

23.638022 7 6 7

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