Version2.4 2021-05-26T02:55:57Z 10.1021/jm300687e Gaussian16 RevisionB.01 PWARBURT 04-Jan-2021 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE COC(=O)c1ccc(cc1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccccc5)Br C39875478 RHF 6-31G(d) (6D,7F) COC(=O)c1ccc(cc1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccccc5)Br C01[X(C25H16Br1N1O5)] 138 C1 527 COC(=O)c1ccc(cc1)[C@@H]1N(c2ccccc2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Br COC(=O)c1ccc(cc1)[C@@H]1N(c2ccccc2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Br COC(=O)c1ccc(cc1)[C@@H]2N(C(=O)C3=C2C(=O)c4cc(Br)ccc4O3)c5ccccc5 InChIKey=LKPCUXHGUPYJQC-NRFANRHFSA-N InChI=1S/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 InChI=1/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 COC(=O)c1ccc(cc1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccccc5)Br C01[X(C25H16Br1N1O5)] 138 C01 527 COC(=O)c1ccc(cc1)[C@@H]1N(c2ccccc2)C(=O)c2c1c(=O)c1c(o2)ccc(c1)Br COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]1N([C]2[CH][CH][CH][CH][CH]2)C(=O)C2=C1C(=O)[C]1[C]([CH][CH][C]([CH]1)Br)O2 COC(=O)[C]1[CH][CH][C]([CH][CH]1)[C@@H]2N([C]3[CH][CH][CH][CH][CH]3)C(=O)C4=C2C(=O)[C]5[CH][C](Br)[CH][CH][C]5O4 InChIKey=LKPCUXHGUPYJQC-NRFANRHFSA-N InChI=1S/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 InChI=1/C25H16BrNO5/c1-31-25(30)15-9-7-14(8-10-15)21-20-22(28)18-13-16(26)11-12-19(18)32-23(20)24(29)27(21)17-5-3-2-4-6-17/h2-13,21H,1H3/t21-/m0/s1 3438.1431881994 -3954.7242082 1-A 20864.8664 124 403 527 |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|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| -490.07714 -64.48855 -58.62809 -58.62619 -58.62606 -20.67085 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-0.44836 -0.43449 -0.42619 -0.42273 -0.39712 -0.37619 -0.34925 -0.34651 -0.34279 -0.33891 -0.32595 |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|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|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|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|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| 0.05128 0.08615 0.09801 0.11986 0.12650 0.13940 0.14477 0.15739 0.20952 0.22826 0.23787 0.24344 0.24656 0.25392 0.25917 0.27979 0.28664 0.29011 0.29392 0.30488 0.30763 0.30964 0.31274 0.32045 0.32463 0.32760 0.33109 0.33981 0.35210 0.35662 0.36333 0.36913 0.37490 0.38115 0.39846 0.41462 0.42463 0.42829 0.43486 0.44865 0.45288 0.45998 0.46713 0.47020 0.47838 0.48140 0.49521 0.49894 0.50555 0.51158 0.52296 0.52719 0.53085 0.54250 0.56388 0.57301 0.58848 0.60652 0.62325 0.62439 0.63739 0.64246 0.65554 0.66502 0.66707 0.67112 0.67564 0.68506 0.68899 0.69533 0.70040 0.71514 0.71697 0.72247 0.72696 0.72853 0.73478 0.74791 0.75512 0.75636 0.76319 0.77047 0.77711 0.78067 0.78400 0.78610 0.79100 0.79445 0.80212 0.80791 0.81188 0.81474 0.81649 0.81942 0.82452 0.82832 0.83235 0.83455 0.83746 0.84045 0.84395 0.85718 0.85899 0.86632 0.87127 0.87797 0.89254 0.89837 0.90617 0.91706 0.92191 0.93008 0.93233 0.95148 0.95604 0.96591 0.97263 0.97898 0.98783 0.99636 0.99800 1.00286 1.01366 1.01658 1.02076 1.03282 1.03890 1.05806 1.06322 1.07614 1.08026 1.08945 1.09524 1.09977 1.10572 1.10699 1.10974 1.11516 1.11875 1.12541 1.13170 1.13468 1.14324 1.15071 1.15235 1.15695 1.16198 1.16865 1.17524 1.18911 1.19418 1.20257 1.20452 1.21222 1.21589 1.22143 1.23699 1.24779 1.25678 1.26170 1.26732 1.27665 1.28119 1.28388 1.28791 1.29855 1.30540 1.31865 1.33001 1.33878 1.34808 1.35822 1.36489 1.37603 1.38322 1.38490 1.38864 1.40469 1.41548 1.41600 1.43006 1.44045 1.44704 1.45207 1.46288 1.47470 1.48149 1.49112 1.49525 1.52622 1.53549 1.54253 1.55350 1.56298 1.56674 1.57653 1.58371 1.59320 1.60896 1.61868 1.63126 1.63814 1.65039 1.65718 1.66431 1.67676 1.68320 1.69943 1.70767 1.71180 1.71310 1.72138 1.73291 1.73980 1.74926 1.75155 1.76645 1.77529 1.77809 1.78022 1.79266 1.79648 1.80565 1.81406 1.82204 1.84839 1.86069 1.89662 1.91738 1.93490 1.95387 1.95866 1.97652 1.98105 1.99944 2.01542 2.02814 2.03652 2.04394 2.05307 2.06062 2.06310 2.06957 2.08167 2.09720 2.10828 2.11812 2.12884 2.13316 2.14642 2.15192 2.15461 2.15917 2.18113 2.18394 2.18901 2.20288 2.20797 2.21810 2.23167 2.23331 2.23557 2.25885 2.27522 2.28597 2.30135 2.31472 2.31776 2.32424 2.32962 2.33581 2.34939 2.35223 2.37100 2.38389 2.38838 2.39865 2.40505 2.40965 2.41590 2.42997 2.43743 2.43754 2.44017 2.45275 2.45729 2.47170 2.47596 2.48196 2.49879 2.50603 2.51480 2.52119 2.52828 2.54742 2.56068 2.56631 2.58114 2.59667 2.60402 2.61429 2.62297 2.63350 2.63671 2.63769 2.64101 2.64598 2.66723 2.67067 2.68034 2.70210 2.71882 2.72832 2.73771 2.77366 2.78928 2.82692 2.83531 2.83737 2.85791 2.89266 2.90339 2.90492 2.91919 2.92790 2.94213 2.96239 2.97275 2.98059 2.98940 2.99953 3.01904 3.02916 3.04049 3.06023 3.07140 3.07698 3.08399 3.09074 3.10035 3.10327 3.11677 3.12389 3.12953 3.14191 3.15687 3.16273 3.17929 3.19411 3.20313 3.22155 3.24055 3.26105 3.31154 3.33350 3.35235 3.36563 3.39115 3.40051 3.41582 3.43139 3.53241 3.54499 3.60720 3.62406 3.65210 3.83136 3.84680 3.85024 3.89658 4.39442 4.39611 4.47879 4.49121 4.51777 4.52629 4.53194 4.54039 4.54277 4.57032 4.58337 4.59657 4.61506 4.66207 4.69096 4.73531 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489.02118 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 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 |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|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| 16.7582 18.7433 23.6764 31.4901 42.3671 61.1385 66.0718 69.0533 89.6242 97.4869 132.4404 148.7295 158.6946 166.5649 171.8904 184.2156 195.6168 204.9070 240.3237 261.1240 301.3054 310.3999 324.5791 349.2022 362.5946 371.4525 381.4409 416.7887 444.1370 455.2302 457.2689 479.0857 484.9828 518.5246 523.9364 563.2053 577.5029 596.7834 609.2540 615.0672 668.5661 677.3591 693.2728 710.9469 722.3118 738.4036 766.6458 776.1080 783.0076 810.0321 829.0874 845.7129 862.4929 867.4691 880.7012 908.0552 923.8174 941.3955 945.8979 947.7369 953.8644 958.9345 973.6726 1013.2950 1033.2660 1072.8630 1092.1157 1093.1149 1096.4600 1107.2373 1116.1503 1119.2719 1119.8039 1123.7305 1128.2560 1149.5936 1180.5519 1189.4085 1198.0873 1207.4297 1223.4943 1238.0580 1243.2880 1256.2415 1290.7133 1298.0547 1301.0871 1306.7369 1308.6666 1322.1237 1327.3702 1345.4789 1346.9049 1360.9126 1386.0771 1415.1438 1421.3794 1441.3628 1459.9795 1482.6473 1491.7936 1536.7445 1560.6290 1580.9480 1623.2072 1632.0336 1636.7277 1639.4948 1641.9809 1648.9902 1678.3986 1692.0489 1761.8225 1774.7004 1789.7913 1808.0406 1809.2837 1822.2419 1881.9608 1970.7512 1992.3059 2007.9846 3253.3731 3255.9964 3336.3049 3350.6356 3362.5908 3373.5286 3377.0239 3379.2658 3386.1224 3395.3160 3400.2551 3414.1374 3415.2739 3417.2316 3418.8323 3424.6914 7.9132 4.6594 5.9014 4.6005 6.7598 6.5689 5.2343 6.9281 6.8132 6.0774 6.0556 4.3707 5.4241 2.6865 5.2752 1.9576 9.6013 5.4938 7.3613 6.0874 7.2510 6.2881 7.3075 7.9048 4.6157 7.9526 8.9409 6.5950 6.2190 2.9346 2.9253 6.3277 3.7760 5.4354 6.9530 4.2744 7.3205 5.8863 4.6247 4.0208 8.6356 6.3776 7.1094 8.3115 7.7722 6.1619 2.5200 3.3122 4.8850 3.0935 3.4020 10.1931 3.4190 4.7486 3.2759 5.0722 5.3392 1.3655 4.2441 1.4953 1.2691 6.7048 2.1558 5.3466 1.4763 1.4615 5.3123 6.5846 1.4166 1.3896 1.4553 1.3552 2.5982 1.3270 2.9808 3.3989 2.1486 1.7266 2.0005 3.0104 2.3863 3.2046 4.3741 3.6286 2.5595 1.2701 2.2461 1.2723 1.1725 2.5026 2.5014 2.2764 1.5921 2.3304 4.2494 1.6129 2.8181 1.6209 4.2448 1.3595 1.5093 3.2647 4.4721 2.3402 2.3439 1.2240 8.3424 2.5888 1.0475 1.0526 2.3271 2.4464 7.1404 6.2851 5.5326 6.1764 5.5669 5.4948 11.4684 12.9668 11.8958 12.8281 1.0291 1.0854 1.1090 1.1091 1.0870 1.0912 1.0914 1.0906 1.0945 1.0975 1.0907 1.0943 1.0974 1.0943 1.0949 1.0935 0.0013 0.0010 0.0019 0.0027 0.0071 0.0145 0.0135 0.0195 0.0322 0.0340 0.0626 0.0570 0.0805 0.0439 0.0918 0.0391 0.2165 0.1359 0.2505 0.2446 0.3878 0.3570 0.4536 0.5679 0.3575 0.6465 0.7665 0.6750 0.7228 0.3583 0.3604 0.8557 0.5233 0.8610 1.1246 0.7988 1.4385 1.2352 1.0114 0.8962 2.2742 1.7240 2.0132 2.4752 2.3891 1.9795 0.8727 1.1755 1.7646 1.1959 1.3778 4.2954 1.4985 2.1053 1.4970 2.4642 2.6847 0.7130 2.2373 0.7913 0.6803 3.6326 1.2042 3.2344 0.9287 0.9911 3.7331 4.6356 1.0034 1.0037 1.0682 1.0003 1.9196 0.9873 2.2356 2.6465 1.7643 1.4391 1.6919 2.5858 2.1046 2.8941 3.9837 3.3740 2.5122 1.2609 2.2402 1.2800 1.1831 2.5774 2.5967 2.4280 1.7017 2.5429 4.8101 1.9031 3.3545 1.9840 5.3309 1.7608 1.9790 4.5425 6.4175 3.4462 3.6387 1.9209 13.1673 4.0999 1.6639 1.6864 3.8624 4.1267 13.0585 11.6631 10.4420 11.8960 10.7368 10.7501 23.9317 29.6719 27.8199 30.4742 6.4177 6.7799 7.2728 7.3366 7.2416 7.3166 7.3336 7.3377 7.3941 7.4542 7.4301 7.5154 7.5413 7.5291 7.5401 7.5567 0.1027 0.2323 0.2835 1.1373 0.4719 0.2103 0.6698 0.6470 2.3507 4.8400 1.9401 1.8170 1.0256 1.8599 0.3402 2.5527 0.1006 0.9213 9.8723 8.3182 3.2351 0.4014 0.8686 1.3377 14.7042 5.3802 17.5550 1.2130 1.3880 0.5653 0.2804 3.6271 3.3058 0.2364 13.0475 6.4530 5.2394 8.9430 8.4944 14.1175 20.4270 0.0186 0.8949 39.3407 13.3672 5.3965 25.1359 28.5361 0.0880 18.7465 28.5897 15.3822 15.7297 9.9144 55.1112 46.5425 13.7294 0.4452 3.0288 51.2887 0.8332 5.0784 24.2631 1.8808 3.9510 4.7431 1.1994 6.5405 0.1627 0.0344 1.8532 0.6659 16.3295 0.1496 1.7672 9.6201 9.1279 4.5296 5.9720 8.1617 35.6885 130.0203 7.0396 92.3127 36.8678 3.5628 19.1893 0.7003 31.9970 105.9652 30.7126 35.1301 14.7829 92.5481 25.6973 91.2262 222.2303 125.2413 640.1621 14.0537 37.1050 380.3203 88.1017 44.4016 33.4828 25.6446 272.8032 157.9425 4.5078 7.1235 99.9930 3.1042 1.0956 8.7619 4.8791 119.3352 18.8238 41.7849 165.5769 506.9734 462.3606 365.7398 48.8630 9.3962 27.6664 25.0781 0.9344 13.0805 7.3440 8.9122 43.4146 14.1242 0.6331 2.1489 1.2259 2.0166 2.8235 3.2416 2.9885 7.1560 3.7590 4.1271 6.4783 2.3092 1.4927 0.3972 0.1687 0.4342 1.1305 0.5499 0.6831 0.9490 0.5415 0.4421 5.5260 3.4267 0.3122 1.0375 1.9971 5.4040 1.8898 2.6684 0.5597 2.0160 1.1465 1.7483 0.3573 0.7380 0.0768 0.3450 0.2524 1.6720 0.3529 3.0306 7.8550 4.9854 1.4030 1.9781 3.2362 4.5375 6.8290 1.5860 7.5723 3.1506 0.9720 0.6543 1.8976 2.4409 4.0900 2.2656 2.6126 3.3484 4.3318 3.2624 22.2911 2.5521 9.7413 2.5030 1.7037 23.7281 1.7869 1.9137 1.6452 0.9078 32.2547 4.7243 2.6042 1.9422 0.8028 0.1079 1.4748 0.5485 13.9509 2.2344 12.4264 0.1821 1.4156 4.7789 3.7744 3.3459 5.7353 31.4862 4.8073 5.2142 6.9423 3.2348 8.0921 11.0856 10.3309 8.2691 3.1010 1.1484 69.7932 2.2477 6.3490 12.9038 31.8382 2.1191 7.4578 16.4188 12.3785 3.5705 3.8453 3.4865 32.2651 1.5962 20.9360 13.6247 6.4991 4.0279 37.9735 2.2833 5.4167 43.1517 54.7126 161.3917 95.5647 80.2814 41.6112 80.0978 114.0214 45.6018 55.0381 72.5770 44.3801 109.5974 51.5758 28.6298 74.3992 192.7233 51.0724 80.4467 147.1106 69.7225 77.7365 32.2412 0.7431 0.7469 0.7499 0.7294 0.7434 0.7282 0.7382 0.7368 0.7368 0.7321 0.7490 0.5391 0.6313 0.7488 0.7484 0.7387 0.4188 0.4721 0.1893 0.4635 0.6238 0.6262 0.6716 0.3363 0.5069 0.7462 0.7495 0.3146 0.1739 0.6053 0.7028 0.6341 0.5962 0.4365 0.4456 0.6023 0.0985 0.2251 0.5634 0.5223 0.2531 0.7468 0.7296 0.5803 0.0773 0.0896 0.6604 0.6953 0.4077 0.3339 0.1978 0.7211 0.4178 0.1170 0.0794 0.2584 0.1393 0.5143 0.3923 0.6689 0.7476 0.0598 0.7081 0.6947 0.7362 0.7499 0.1233 0.7493 0.1640 0.7419 0.7375 0.6481 0.4895 0.4727 0.1348 0.5199 0.2306 0.6434 0.5183 0.7397 0.4452 0.2690 0.7350 0.2040 0.6654 0.7499 0.2341 0.7474 0.1909 0.2536 0.0685 0.3948 0.7453 0.4625 0.1800 0.7443 0.4551 0.5819 0.2360 0.1509 0.6195 0.4188 0.2680 0.1622 0.5121 0.7411 0.1578 0.5506 0.7499 0.7491 0.3112 0.2393 0.7143 0.6869 0.7496 0.4034 0.6778 0.4210 0.1599 0.1233 0.3086 0.1307 0.0034 0.1649 0.7499 0.7224 0.7082 0.7472 0.3832 0.4633 0.3613 0.1081 0.7330 0.2531 0.1910 0.2073 0.1461 0.2349 0.8526 0.8551 0.8571 0.8435 0.8528 0.8428 0.8494 0.8485 0.8484 0.8453 0.8565 0.7005 0.7740 0.8564 0.8561 0.8497 0.5904 0.6414 0.3183 0.6335 0.7683 0.7701 0.8035 0.5033 0.6727 0.8546 0.8568 0.4786 0.2963 0.7541 0.8254 0.7761 0.7470 0.6077 0.6165 0.7518 0.1793 0.3674 0.7208 0.6862 0.4040 0.8550 0.8437 0.7344 0.1436 0.1645 0.7954 0.8203 0.5793 0.5007 0.3302 0.8380 0.5893 0.2095 0.1471 0.4107 0.2445 0.6793 0.5635 0.8016 0.8556 0.1128 0.8291 0.8199 0.8480 0.8571 0.2195 0.8567 0.2818 0.8518 0.8489 0.7865 0.6572 0.6420 0.2375 0.6842 0.3748 0.7830 0.6827 0.8504 0.6161 0.4240 0.8472 0.3389 0.7991 0.8571 0.3794 0.8554 0.3206 0.4046 0.1281 0.5661 0.8540 0.6325 0.3050 0.8534 0.6255 0.7357 0.3819 0.2623 0.7651 0.5904 0.4227 0.2792 0.6773 0.8513 0.2725 0.7101 0.8571 0.8565 0.4746 0.3862 0.8333 0.8144 0.8569 0.5749 0.8079 0.5925 0.2757 0.2195 0.4716 0.2312 0.0068 0.2831 0.8571 0.8388 0.8292 0.8553 0.5541 0.6332 0.5308 0.1951 0.8459 0.4040 0.3207 0.3434 0.2549 0.3804 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 6 8 6 8 6 6 6 6 6 6 6 1 6 6 8 6 6 6 6 6 6 8 6 6 8 7 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 15.99491 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 78.91834 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 12257.7739 29801.4415 38740.1995 0.99976 0.02186 0.00159 -0.02184 0.99971 -0.01036 -0.00182 0.01032 0.99995 1 0.00707 0.00291 0.00224 0.14723 0.06056 0.04659 24.11 26.97 34.07 45.31 60.96 87.96 95.06 99.35 128.95 140.26 190.55 213.99 228.33 239.65 247.31 265.05 281.45 294.82 345.77 375.70 433.51 446.60 467.00 502.42 521.69 534.44 548.81 599.67 639.01 654.97 657.91 689.30 697.78 746.04 753.83 810.33 830.90 858.64 876.58 884.94 961.92 974.57 997.46 1022.89 1039.25 1062.40 1103.03 1116.65 1126.57 1165.46 1192.87 1216.79 1240.93 1248.09 1267.13 1306.49 1329.17 1354.46 1360.94 1363.58 1372.40 1379.69 1400.90 1457.91 1486.64 1543.61 1571.31 1572.75 1577.56 1593.07 1605.89 1610.38 1611.15 1616.80 1623.31 1654.01 1698.55 1711.29 1723.78 1737.22 1760.34 1781.29 1788.81 1807.45 1857.05 1867.61 1871.97 1880.10 1882.88 1902.24 1909.79 1935.84 1937.90 1958.05 1994.26 2036.08 2045.05 2073.80 2100.58 2133.20 2146.36 2211.03 2245.40 2274.63 2335.43 2348.13 2354.89 2358.87 2362.44 2372.53 2414.84 2434.48 2534.87 2553.40 2575.11 2601.37 2603.16 2621.80 2707.72 2835.47 2866.48 2889.04 4680.88 4684.65 4800.20 4820.82 4838.02 4853.76 4858.78 4862.01 4871.87 4885.10 4892.21 4912.18 4913.82 4916.63 4918.94 4927.37 0.383798 0.408533 0.409477 0.324378 -3954.340410 -3954.315675 -3954.314731 -3954.399830 2.854234D-04 MUNgauss RevisionA2.1 retrievium 26-May-2021 DUDE COC(=O)c1ccc(cc1)[C@H]2c3c(=O)c4cc(ccc4oc3C(=O)N2c5ccccc5)Br C39875478 RHF 6-31G(d) (6D,10F) C1 489.021184 |X|Y|Z| 75.794367 118.519954 32.771363 66.523380 25 6 7 8 23 1 1 |36.858105| |13.444201|73.516695| |8.156840|25.585386|36.858105| |7.249362|15.312095|15.999351|73.516695| |5.197383|14.418662|12.778381|14.286691|36.858105| |3.967911|9.375503|7.714532|12.013516|13.736670|36.858105| |3.154039|7.130251|5.080055|8.060608|7.934178|13.768499|36.858105| |2.994592|6.818553|4.458713|6.753807|6.846685|7.924126|13.741886|36.858105| |3.434298|8.198060|5.035229|7.100642|7.934247|6.884471|7.952957|13.708782|36.858105| |4.572832|12.314209|7.549181|9.366138|13.699348|7.936419|6.881210|7.920043|13.793427|36.858105| |2.422132|5.241653|3.287544|5.204692|4.425385|5.020795|7.573896|12.511575|7.510400|5.003999|36.858105| |2.265684|4.811915|3.066125|5.005430|4.002602|4.812423|7.380117|8.932144|5.612913|4.205179|17.591301|0.500000| |2.239451|4.760015|2.914516|4.651628|3.744419|4.078666|5.468936|7.514512|5.888064|4.245059|12.637473|0.248955|36.858105| |2.177800|4.560274|2.812717|4.581062|3.504065|3.879923|4.940858|5.750854|4.706648|3.763156|7.100519|0.176955|13.031020|36.858105| |2.251672|4.700539|2.977348|4.944839|3.693131|4.298885|5.466366|5.609565|4.434088|3.738377|6.139381|0.168059|8.076378|15.912794|73.516695| |1.959685|4.017054|2.405962|3.940132|2.869678|3.039742|3.601975|4.124023|3.729898|3.115565|4.876451|0.123046|7.819703|12.822297|14.286685|36.858105| |1.850292|3.724285|2.225136|3.705864|2.571631|2.720181|3.094278|3.343653|3.080920|2.710855|3.703148|0.097358|5.088911|7.623212|11.837399|13.623261|36.858105| |1.680803|3.333131|1.957969|3.272405|2.213038|2.295571|2.550002|2.754395|2.616619|2.343749|3.023375|0.079642|3.944586|5.073481|8.011387|7.951045|13.911465|36.858105| |1.609033|3.187596|1.849097|3.068465|2.088878|2.135642|2.374205|2.625843|2.541598|2.255223|2.931713|0.076207|3.816775|4.466091|6.733293|6.853028|7.926726|13.650313|36.858105| |1.676128|3.357589|1.944248|3.190557|2.232758|2.273313|2.572426|2.943761|2.858653|2.464173|3.402284|0.086396|4.610661|5.032385|7.074521|7.868250|6.842723|7.940378|13.871970|36.858105| |1.848104|3.768548|2.211562|3.597736|2.612519|2.694158|3.150396|3.723843|3.519022|2.914648|4.513132|0.111317|6.943895|7.610262|9.394385|13.716068|7.938158|6.922938|7.991507|13.702189|36.858105| |1.887056|3.880634|2.266321|3.647893|2.714182|2.774201|3.295628|4.093992|3.910311|3.113190|5.272294|0.124470|8.030986|6.605237|8.299986|7.918014|5.202399|4.636947|5.296803|8.152226|14.030997|73.516695| |2.065583|4.329286|2.569748|4.096084|3.189498|3.313598|4.137294|5.530641|5.008951|3.715433|8.215411|0.175225|14.401879|7.863049|9.598200|7.065458|4.654273|3.901234|4.082972|5.386896|8.345000|25.603955|36.858105| |2.065472|4.333226|2.549823|4.043049|3.160781|3.233713|3.999892|5.458330|5.129596|3.752187|8.044461|0.172405|8.204817|5.126852|7.241022|4.550438|3.411333|2.996967|3.158539|3.970991|5.173897|13.764100|12.753151|36.858105| |1.910822|3.944405|2.277985|3.632818|2.735942|2.744427|3.246954|4.171813|4.142312|3.226595|5.402954|0.126874|5.507667|3.980110|5.829110|3.785931|2.973880|2.720375|2.949011|3.713654|4.479097|11.657618|7.926851|16.006960|73.516695| |2.259803|4.822840|2.910449|4.592453|3.745312|3.947026|5.180488|7.621390|6.415571|4.421742|12.987168|0.251706|8.267670|5.086764|7.658298|4.096992|3.169315|2.723534|2.757720|3.287959|4.209278|9.627773|8.433287|13.948626|14.675283|53.358707| |2.242190|4.742335|2.847501|4.523785|3.575610|3.726409|4.633712|6.068684|5.474482|4.126965|7.509603|0.185927|5.169055|3.743068|6.012463|3.141133|2.568748|2.263822|2.292873|2.660895|3.215366|6.988930|5.226616|7.747843|11.615006|18.232029|36.858105| |2.233486|4.680845|2.715076|4.279568|3.294007|3.247834|3.748775|4.727360|4.872224|3.903255|5.160285|0.126606|4.067853|3.111958|5.013182|2.737825|2.285870|2.062353|2.119134|2.454183|2.870711|6.224639|4.336408|6.303315|11.211267|10.634852|13.719901|36.858105| |2.135859|4.382576|2.527822|4.050396|2.953274|2.909836|3.228400|3.773050|3.867801|3.354734|3.925074|0.102239|3.185946|2.573820|4.260038|2.294327|1.969339|1.796834|1.838494|2.087300|2.379887|4.980518|3.312816|4.367752|7.967611|7.004069|7.942157|13.768988|36.858105| |2.059460|4.182447|2.464209|4.033690|2.850915|2.903778|3.222716|3.573745|3.474993|3.086083|3.707053|0.102055|2.961213|2.444958|4.136220|2.156162|1.872549|1.702102|1.721657|1.928226|2.193765|4.487487|2.975472|3.738904|6.576078|6.171653|6.854433|7.920787|13.749800|36.858105| |2.068076|4.230350|2.564452|4.239773|3.031041|3.233808|3.738018|4.063371|3.679658|3.197217|4.349199|0.126486|3.315767|2.718410|4.647396|2.337862|2.019139|1.810402|1.811228|2.024070|2.337030|4.751212|3.222428|3.985720|6.658121|7.004990|7.931065|6.877477|7.965244|13.766223|36.858105| |2.152289|4.487251|2.754764|4.496377|3.394959|3.710952|4.616000|5.330583|4.500282|3.651753|6.264628|0.185413|4.351825|3.379365|5.681818|2.813884|2.365501|2.083597|2.078504|2.354341|2.797980|5.797939|4.143191|5.300706|8.243258|10.658696|13.732105|7.936405|6.891655|7.932121|13.755529|36.858105| |1.540518|2.995231|1.754328|2.981080|1.928059|1.996988|2.154802|2.248531|2.152547|1.994989|2.385901|0.064171|2.900841|3.572832|6.160530|4.588953|6.706462|10.053726|6.687142|4.603128|4.099922|5.642072|2.823061|2.314345|3.806389|2.946435|1.864755|1.719902|1.531919|1.467084|1.554073|1.751823|2539.412838| |17.636746|16.437193|7.217072|12.853219|4.737436|3.799218|3.024515|2.827094|3.160169|4.076644|2.311319|0.060488|2.172031|2.156503|4.011083|1.949976|1.866786|1.696631|1.609830|1.659306|1.821201|3.261003|1.991387|1.959627|3.214648|2.896253|2.083556|2.050487|1.950811|1.891167|1.918483|2.009648|53.514221|0.500000| |17.636323|16.436553|7.215946|12.851927|4.736725|3.794551|3.022853|2.827821|3.162939|4.081711|2.310276|0.060832|2.107789|2.037899|3.755540|1.828671|1.725514|1.569878|1.505535|1.569553|1.728705|3.152204|1.946643|1.967775|3.249240|2.953438|2.191556|2.186591|2.128219|2.081626|2.087735|2.138727|49.107851|0.300287|0.500000| |17.660483|16.927775|5.949733|9.219666|4.382317|3.400483|2.823171|2.767517|3.228998|4.190593|2.283363|0.058905|2.135155|2.065842|3.743150|1.887253|1.781863|1.635209|1.579382|1.648256|1.802447|3.283341|2.002577|2.012217|3.347139|2.953964|2.156093|2.185013|2.094342|1.994193|1.973844|2.045457|51.025251|0.298548|0.298547|0.500000| |3.882795|8.593075|7.211531|13.521566|8.953173|17.755284|8.903331|5.637692|4.960969|5.654659|4.093350|0.114196|3.455477|3.406070|6.874189|2.733417|2.513998|2.140556|1.977271|2.073367|2.415365|4.356967|2.857637|2.778863|4.271923|4.507811|3.186040|2.809432|2.586736|2.635353|2.940879|3.275887|64.790473|0.106236|0.105989|0.090678|0.500000| |2.749807|5.942057|4.142173|6.983124|5.649871|8.942985|17.724692|8.915327|5.650008|4.956921|7.043969|0.226759|5.252015|4.955223|10.279743|3.575287|3.111573|2.549088|2.349949|2.523034|3.079359|5.645970|3.940347|3.759980|5.460696|6.531721|4.322923|3.429755|3.008255|3.089894|3.697301|4.577481|73.837925|0.074350|0.074256|0.068730|0.215037|0.500000| |3.097878|7.109045|4.099778|5.933143|5.650985|4.958873|5.649576|8.897105|17.728581|8.961584|6.950476|0.140987|5.949465|4.541879|7.185996|3.795530|3.079019|2.664750|2.658223|3.065123|3.772740|7.800811|5.632494|6.071708|8.796770|9.560450|5.795802|5.502896|4.143681|3.530685|3.609276|4.395123|73.545357|0.079109|0.079227|0.083491|0.107676|0.124094|0.500000| |5.078075|13.967739|6.950698|8.622298|8.910154|5.648758|4.959931|5.642587|8.940755|17.764341|4.082908|0.096607|3.642218|3.270986|5.688218|2.834779|2.502209|2.211967|2.154453|2.348514|2.715213|5.157358|3.348101|3.416947|5.413971|5.225667|3.658340|3.656577|3.204411|2.890989|2.895430|3.208237|64.703660|0.121209|0.121526|0.135912|0.124395|0.107653|0.216412|0.500000| |1.895911|3.804284|2.302669|3.880449|2.644900|2.846382|3.206671|3.328495|3.020474|2.713165|3.567357|0.095983|4.643881|7.115282|13.236208|8.943025|17.769013|8.920518|5.629051|4.940427|5.662227|7.477799|4.026282|3.079088|4.759037|4.048156|2.453307|2.173345|1.892624|1.820380|1.975921|2.302699|218.213438|0.053620|0.049145|0.050280|0.074159|0.090918|0.081577|0.068974|0.500000| |1.497036|2.934899|1.690194|2.818089|1.882532|1.912228|2.096420|2.295436|2.245516|2.023537|2.527558|0.066220|3.157469|3.568551|5.567466|4.944672|5.653458|8.893445|17.755833|8.966874|5.668819|7.594878|3.391216|2.753282|4.682512|3.292927|2.057713|1.928525|1.693911|1.588427|1.658480|1.877425|220.255586|0.041659|0.038995|0.041015|0.049559|0.057651|0.065308|0.054261|0.124024|0.500000| |1.598935|3.186815|1.827957|2.996379|2.083888|2.100549|2.358415|2.710457|2.675940|2.316200|3.125945|0.079347|4.041185|4.111279|5.930133|5.629660|4.939055|5.631147|8.901469|17.750448|8.938440|13.356716|4.943741|3.906203|6.834942|4.294256|2.601449|2.449272|2.090271|1.914401|1.984770|2.285390|129.939676|0.043742|0.041716|0.043966|0.053270|0.063978|0.081016|0.062064|0.107361|0.214025|0.500000| |2.240441|4.695674|2.664007|4.156531|3.206680|3.071354|3.482069|4.469008|4.920094|3.931625|4.821408|0.113893|4.082538|3.127282|4.945499|2.821550|2.344603|2.134940|2.223725|2.606952|3.031847|6.706058|4.572252|6.761162|13.041811|9.756022|8.920318|17.772139|8.922932|5.642549|4.958615|5.650011|60.149263|0.057128|0.060191|0.061675|0.073577|0.087378|0.167400|0.105671|0.061211|0.056286|0.073135|0.500000| |2.076436|4.203156|2.373397|3.805641|2.702911|2.606590|2.813132|3.241212|3.431197|3.077573|3.305565|0.085684|2.800487|2.313799|3.833871|2.104227|1.826660|1.686414|1.735866|1.962531|2.199942|4.567367|2.947966|3.775088|7.125750|5.682263|5.654379|8.953991|17.720632|8.912248|5.655927|4.961964|49.316774|0.052487|0.057534|0.057288|0.064978|0.072628|0.103504|0.084213|0.048688|0.044789|0.055072|0.215968|0.500000| |1.955874|3.901947|2.281773|3.781321|2.566890|2.599174|2.806882|3.022111|2.970401|2.728783|3.079151|0.085508|2.539267|2.152658|3.676741|1.922688|1.694440|1.553023|1.569994|1.741388|1.953077|3.935743|2.549132|3.098331|5.520634|4.914356|4.942780|5.638236|8.904641|17.722844|8.911442|5.642178|46.114181|0.049888|0.055457|0.052789|0.066787|0.075329|0.083326|0.072104|0.045938|0.040531|0.048162|0.124105|0.214538|0.500000| |1.968535|3.970759|2.427656|4.096691|2.810886|3.054936|3.472683|3.582288|3.203760|2.867850|3.779212|0.113921|2.962318|2.509052|4.371699|2.165528|1.899404|1.706926|1.695909|1.871742|2.141076|4.263927|2.837322|3.354580|5.607992|5.685356|5.649255|4.954606|5.653966|8.912410|17.720527|8.943198|50.479223|0.051049|0.055709|0.051912|0.079361|0.098384|0.085717|0.072243|0.052095|0.043315|0.050821|0.107624|0.124165|0.214507|0.500000| |2.099324|4.360621|2.728808|4.524663|3.372621|3.867706|5.020779|5.479050|4.287027|3.501803|6.778723|0.234600|4.628285|3.659605|6.283177|2.970859|2.501586|2.175245|2.140626|2.404111|2.881437|5.841023|4.186071|4.966503|7.468702|9.753483|8.897001|5.641249|4.963510|5.652430|8.943451|17.738426|62.244950|0.055103|0.057911|0.054937|0.096265|0.148368|0.112431|0.084107|0.068325|0.053427|0.063970|0.124105|0.107708|0.124291|0.216640|0.500000| 3952.499208 -16265.660861 5191.347328 -273.268036 -7395.082361 3438.143436 -3956.938926 2.001123 40B3B00000000002 4505F98D105DD7BD 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