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12.07332 -0.5664 -0.1705 1.6764 1.7777 |XX|YY|ZZ|XY|XZ|YZ| -63.7386 -64.7489 -75.6317 0.1214 -3.1639 1.5661

|XX|YY|ZZ|XY|XZ|YZ| 4.3011 3.2909 -7.5920 0.1214 -3.1639 1.5661

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4.1381 14.2324 0.8982 4.4149 9.1455 2.5980 0.9026 3.4967 6.9770 3.9161 3.0434 4.5375 1.5660 0.6471 1.6259 9.3881 0.2569 2.0731 2.9647 7.0791 6.6826 7.5949 0.1226 1.4043 5.2298 34.3502 28.3508 67.2965 23.8108 48.8812 62.1207 21.5861 7.9933 18.5223 23.0248 78.1138 3.2434 8.9623 0.3437 0.0411 0.5752 3.5593 4.9054 2.9088 10.8656 2.5532 7.4107 1.3381 6.4337 12.2308 14.1631 1.9854 2.4352 2.1027 7.0437 6.5747 8.8312 3.1368 3.2046 5.5865 4.9259 2.3384 5.8847 5.3725 4.9305 3.6890 4.6882 18.8566 9.7159 1.4619 5.7741 6.1759 3.4174 3.5923 9.6012 5.7029 1.0203 7.8068 6.7106 4.7920 5.6799 6.9784 28.2194 16.5771 29.7510 6.5519 122.9282 460.4295 149.4365 97.2632 103.7648 68.4756 112.4165 107.6177 61.8325 56.2311 110.0115 168.4201 23.5188 0.7498 0.7317 0.7496 0.7484 0.7430 0.7500 0.3573 0.1381 0.5401 0.6438 0.7494 0.4439 0.7396 0.7468 0.1412 0.4041 0.6285 0.6362 0.7387 0.5891 0.5286 0.6926 0.5863 0.5394 0.5677 0.2462 0.1232 0.1124 0.0427 0.5288 0.7491 0.1527 0.7023 0.4707 0.1099 0.5928 0.5197 0.6396 0.5574 0.3853 0.3613 0.4348 0.5512 0.2381 0.0072 0.4391 0.7065 0.7466 0.6629 0.7106 0.2510 0.3037 0.0636 0.7360 0.2212 0.4941 0.1777 0.5545 0.7458 0.6066 0.4376 0.1399 0.2309 0.8570 0.8450 0.8569 0.8561 0.8526 0.8571 0.5264 0.2426 0.7014 0.7833 0.8568 0.6148 0.8503 0.8550 0.2475 0.5756 0.7719 0.7776 0.8497 0.7414 0.6916 0.8184 0.7392 0.7008 0.7243 0.3952 0.2194 0.2021 0.0819 0.6918 0.8565 0.2650 0.8251 0.6401 0.1981 0.7443 0.6840 0.7802 0.7158 0.5563 0.5308 0.6061 0.7107 0.3846 0.0143 0.6102 0.8280 0.8549 0.7973 0.8308 0.4013 0.4660 0.1196 0.8479 0.3622 0.6614 0.3018 0.7134 0.8544 0.7551 0.6088 0.2454 0.3752

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 6 6 6 6 6 7 6 6 6 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 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

894.24421 2146.63489 2678.39036 0.99986 0.01623 -0.00496 -0.01620 0.99985 0.00568 0.00506 -0.00560 0.99997 1 0.09686 0.04035 0.03234 2.01817 0.84073 0.67382 154.78 228.09 235.03 249.33 441.96 513.63 629.10 718.47 745.15 750.31 808.27 905.75 1074.04 1122.33 1141.86 1151.29 1171.14 1179.79 1225.26 1301.66 1312.64 1358.77 1388.46 1416.61 1483.27 1552.30 1565.97 1626.37 1640.60 1667.13 1690.73 1703.50 1709.90 1759.46 1806.91 1839.25 1858.39 1913.75 1920.34 1991.57 1996.43 2021.19 2095.64 2124.39 2216.83 2250.81 2305.53 2344.70 2347.36 2414.67 2716.14 3455.74 4593.96 4659.96 4672.83 4722.01 4740.69 4754.72 4758.91 4823.67 4844.64 4872.09 5270.60 0.205774 0.214302 0.215246 0.172062 -477.014655 -477.006127 -477.005183 -477.048367 1.448398D-04 MUNgauss RevisionA2.1 retrievium 27-Jul-2022 GDB_13 Smiles: CC1=C(C#C)C2C3C2N2CC3C12 RHF 6-31G(d) (6D,10F) C1 157.089149 |X|Y|Z| 21.877723 33.793471 12.798123

21.150813 9 6 7 8 1

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