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164.15650 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 63.6011 73.0525 81.7408 112.8412 139.9987 196.4057 206.4328 242.0851 257.5716 265.4867 274.2090 323.5965 374.7034 413.6295 441.9254 542.7699 575.7257 659.7952 685.0716 736.2522 779.6743 795.3099 850.0945 891.9019 929.4279 956.4273 977.9328 1005.1228 1031.0848 1056.2015 1073.0000 1075.3847 1081.8149 1112.1388 1127.6301 1142.0761 1153.9631 1168.9274 1203.9312 1231.4013 1236.2677 1259.5423 1276.7550 1294.7427 1346.3779 1367.1492 1373.8808 1420.1080 1444.0314 1445.4200 1449.2223 1469.9569 1481.5380 1488.1977 1489.9811 1532.7243 1546.6374 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0.0553 0.0557 0.0413 0.0512 0.0806 0.0801 0.1783 0.2039 0.2530 0.3416 0.4045 0.5924 0.5805 0.6976 0.8338 0.9122 0.4173 1.1335 0.8801 0.7939 0.9184 1.1318 1.1586 1.0443 1.2034 1.0859 0.9608 1.0283 1.6405 1.4072 0.9142 1.4327 1.0741 1.4847 1.6722 1.5395 1.9417 1.7669 1.5322 1.6217 1.6488 1.6317 1.5937 1.6082 1.6594 1.5853 1.6469 1.7660 2.1381 1.9720 2.1518 2.0514 1.8676 1.8898 2.0656 3.1327 1.6984 1.6882 1.7918 1.6841 1.6707 1.6618 1.7677 1.8070 8.9384 6.4138 6.3253 6.2540 6.2587 6.4208 6.6302 6.5060 6.6441 6.6915 6.8600 6.8714 6.9052 6.9143 6.9365 6.9452 6.9051 7.0583 6.9222 7.1418 7.6287 0.0064 0.0068 0.1102 0.0066 0.0991 0.1129 0.0455 0.0243 0.0087 0.0425 0.0616 0.0977 0.2627 0.4658 0.0647 3.4543 0.6115 2.9905 0.9396 3.9989 4.2437 1.2546 2.1967 0.6334 1.9891 1.3482 0.4584 0.6366 0.3422 0.7021 7.5286 31.9634 10.5244 0.2993 0.7408 15.4895 4.7989 2.2404 0.4974 0.1867 1.0965 8.5670 0.3452 1.6491 1.4561 2.2588 0.8632 1.0801 4.5509 3.0877 0.8427 1.7492 8.1790 2.3844 2.1655 2.1838 1.5911 3.0769 0.7173 1.2049 5.4422 1.0213 0.4908 0.1514 1.9463 3.6370 4.8250 2.2356 1.7939 9.5923 33.4990 25.3128 81.1490 37.3760 21.2963 12.4026 22.8525 18.3147 50.7035 19.3027 45.7552 61.1276 92.6867 24.1659 100.1350 20.5650 42.1185 18.5929 16.1999 28.4440 0.1882 1.0089 6.1009 0.1036 2.3766 1.4112 1.2906 0.0765 0.4112 0.7402 0.4896 2.7499 1.2953 2.2507 2.2975 5.1801 5.6571 2.1336 4.9381 2.2703 3.4481 0.2733 16.2263 9.5296 1.8439 5.1518 2.3741 6.1396 6.2758 6.8537 3.6982 4.7637 3.5273 17.9893 2.6177 2.3007 1.4425 10.8590 2.5042 3.3466 4.0041 3.4448 3.6360 2.5114 3.4344 2.6661 7.5896 7.5449 15.4337 3.7173 4.6249 9.4335 1.5846 3.5885 5.1343 4.1090 0.3956 1.4099 2.2862 10.7491 14.4267 22.2752 12.2813 14.6665 6.7260 21.1091 22.1412 1.8826 7.5122 39.6126 72.1762 50.1711 75.0483 113.8422 77.7531 86.5886 36.1959 73.6313 120.9870 52.8762 95.7104 78.9453 46.0719 36.0208 22.3731 84.9960 107.0976 30.7986 144.7765 79.5429 0.7486 0.7428 0.7384 0.7014 0.6673 0.2760 0.6790 0.7440 0.6741 0.7001 0.6970 0.0628 0.3805 0.7431 0.7095 0.7367 0.1462 0.4985 0.7403 0.4161 0.7317 0.6672 0.0325 0.4496 0.5592 0.6041 0.6198 0.4087 0.5073 0.6800 0.3988 0.7197 0.7496 0.6478 0.7439 0.4609 0.7275 0.5525 0.1990 0.7500 0.3518 0.6853 0.7039 0.6870 0.7171 0.1888 0.7354 0.7277 0.3707 0.4581 0.7075 0.7440 0.5249 0.3052 0.6989 0.6474 0.7431 0.6177 0.7283 0.6058 0.2533 0.7307 0.6785 0.7241 0.7437 0.6832 0.7459 0.6312 0.7491 0.1749 0.5347 0.2160 0.0202 0.0296 0.1453 0.6257 0.3853 0.0622 0.1797 0.6734 0.7381 0.6719 0.4415 0.7319 0.5662 0.5065 0.2310 0.4658 0.1546 0.5671 0.8562 0.8524 0.8495 0.8245 0.8004 0.4326 0.8088 0.8532 0.8053 0.8236 0.8214 0.1181 0.5512 0.8526 0.8301 0.8484 0.2551 0.6654 0.8508 0.5877 0.8451 0.8004 0.0630 0.6203 0.7173 0.7532 0.7653 0.5802 0.6732 0.8095 0.5702 0.8370 0.8569 0.7862 0.8531 0.6310 0.8423 0.7117 0.3320 0.8571 0.5205 0.8133 0.8262 0.8145 0.8352 0.3176 0.8475 0.8424 0.5409 0.6283 0.8287 0.8532 0.6885 0.4677 0.8228 0.7860 0.8526 0.7637 0.8428 0.7545 0.4041 0.8444 0.8084 0.8400 0.8530 0.8118 0.8545 0.7739 0.8566 0.2978 0.6968 0.3552 0.0397 0.0576 0.2537 0.7698 0.5563 0.1172 0.3046 0.8048 0.8493 0.8037 0.6126 0.8452 0.7230 0.6724 0.3753 0.6355 0.2678 0.7238 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 29 30 31 32 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 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 1.00783 1.00783 1.00783 1.00783 1376.17916 2932.94959 3547.35123 0.99994 0.01053 -0.00224 -0.01050 0.99983 0.01503 0.00239 -0.01501 0.99988 1 0.06294 0.02953 0.02442 1.31141 0.61533 0.50876 91.51 105.11 117.61 162.35 201.43 282.58 297.01 348.31 370.59 381.98 394.53 465.58 539.11 595.12 635.83 780.92 828.34 949.30 985.67 1059.30 1121.78 1144.27 1223.10 1283.25 1337.24 1376.09 1407.03 1446.15 1483.50 1519.64 1543.81 1547.24 1556.49 1600.12 1622.41 1643.19 1660.30 1681.83 1732.19 1771.71 1778.71 1812.20 1836.97 1862.85 1937.14 1967.02 1976.71 2043.22 2077.64 2079.64 2085.11 2114.94 2131.60 2141.18 2143.75 2205.25 2225.27 2250.90 2252.35 2265.04 2322.16 2346.46 2358.06 2362.29 2364.37 2365.15 2365.88 2381.56 2392.68 2681.92 4558.19 4570.53 4597.83 4602.78 4604.94 4615.23 4627.50 4648.51 4654.34 4674.08 4679.22 4690.55 4693.91 4703.13 4716.83 4717.81 4767.96 4779.70 4802.15 4899.09 0.313555 0.326045 0.326990 0.274821 -465.700066 -465.687575 -465.686631 -465.738800 1.749757D-04 MUNgauss RevisionA2.1 retrievium 06-Apr-2022 GDB_13 Smiles: CCCC12CCC(C)C1C2C=C RHF 6-31G(d) (6D,10F) C1 164.156501 |X|Y|Z| 39.749358 25.557906 17.370738 26.035019 6 6 6 |36.858105| |12.459576|36.858105| |7.488789|12.431191|36.858105| |4.854967|7.394711|12.532868|36.858105| |4.078271|5.858849|7.270637|12.449363|36.858105| |3.235698|4.351886|4.949290|7.750838|12.366589|36.858105| 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