Version2.4 2021-05-21T13:01:07Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 06-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE CC(=O)N1[C@@H](OC(=N1)c2ccncc2)c3ccccc3OCc4ccc(cc4)Br C64567340 RHF 6-31G(d) (6D,7F) CC(=O)N1[C@@H](OC(=N1)c2ccncc2)c3ccccc3OCc4ccc(cc4)Br C01[X(C22H18Br1N3O3)] 135 C1 486 Brc1ccc(cc1)COc1ccccc1[C@@H]1OC(=NN1C(=O)C)c1ccncc1 Brc1ccc(cc1)COc1ccccc1[C@@H]1OC(=NN1C(=O)C)c1ccncc1 CC(=O)N1N=C(O[C@H]1c2ccccc2OCc3ccc(Br)cc3)c4ccncc4 InChIKey=AOPJQDLNBFFCLS-QFIPXVFZSA-N InChI=1S/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 InChI=1/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 CC(=O)N1[C@@H](OC(=N1)c2ccncc2)c3ccccc3OCc4ccc(cc4)Br C01[X(C22H18Br1N3O3)] 135 C01 486 Brc1ccc(cc1)COc1ccccc1[C@@H]1OC(=NN1C(=O)C)c1ccncc1 Br[C]1[CH][CH][C]([CH][CH]1)CO[C]1[CH][CH][CH][CH][C]1[C@@H]1OC(=NN1C(=O)C)[C]1[CH][CH][N][CH][CH]1 CC(=O)N1N=C(O[C@H]1[C]2[CH][CH][CH][CH][C]2OC[C]3[CH][CH][C](Br)[CH][CH]3)[C]4[CH][CH][N][CH][CH]4 InChIKey=AOPJQDLNBFFCLS-QFIPXVFZSA-N InChI=1S/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 InChI=1/C22H18BrN3O3/c1-15(27)26-22(29-21(25-26)17-10-12-24-13-11-17)19-4-2-3-5-20(19)28-14-16-6-8-18(23)9-7-16/h2-13,22H,14H2,1H3/t22-/m0/s1 2993.3311092661 -3801.3927556 1-A 18854.9127 115 371 486 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06100 -64.47253 -58.61201 -58.61019 -58.61007 -20.62674 -20.59681 -20.53870 -15.63090 -15.61502 -15.57703 -11.36145 -11.36057 -11.34834 -11.31133 -11.29937 -11.29590 -11.28416 -11.28106 -11.28026 -11.25460 -11.25420 -11.24841 -11.24734 -11.24707 -11.24691 -11.24552 -11.24421 -11.24216 -11.23750 -11.23685 -11.23282 -11.23230 -9.72086 -7.47006 -7.46133 -7.46131 -3.20896 -3.20473 -3.20472 -3.19461 -3.19460 -1.50265 -1.42828 -1.40712 -1.32407 -1.27886 -1.18930 -1.17815 -1.15854 -1.10797 -1.08466 -1.05765 -1.04840 -1.03074 -1.02675 -1.01473 -0.98813 -0.94796 -0.92452 -0.91290 -0.87424 -0.84823 -0.84222 -0.82491 -0.81852 -0.80013 -0.79537 -0.74653 -0.73769 -0.71951 -0.69682 -0.69256 -0.68785 -0.68312 -0.66910 -0.66732 -0.65396 -0.64046 -0.63617 -0.62805 -0.62617 -0.62297 -0.61939 -0.61116 -0.60369 -0.59804 -0.58263 -0.58107 -0.57479 -0.55856 -0.55181 -0.54778 -0.54095 -0.53551 -0.53228 -0.52455 -0.51820 -0.50618 -0.50274 -0.49166 -0.48770 -0.48150 -0.46928 -0.43470 -0.42894 -0.42487 -0.41012 -0.40849 -0.35768 -0.34753 -0.34615 -0.33200 -0.32742 -0.31995 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.07315 0.11936 0.12752 0.12856 0.13361 0.15133 0.17278 0.18889 0.22992 0.23705 0.24750 0.24925 0.25956 0.27357 0.28313 0.28564 0.28869 0.29226 0.30227 0.30575 0.30941 0.31533 0.31699 0.32086 0.32260 0.33199 0.33774 0.34738 0.35236 0.36693 0.36967 0.38104 0.38925 0.39290 0.40000 0.41688 0.42168 0.42479 0.44093 0.45680 0.46201 0.46273 0.47092 0.47581 0.49305 0.49643 0.50707 0.51260 0.51795 0.52605 0.53822 0.55788 0.57196 0.58638 0.61671 0.61886 0.62712 0.64008 0.64808 0.65456 0.65778 0.67074 0.67810 0.68366 0.69659 0.69678 0.70381 0.70587 0.71845 0.72729 0.72809 0.74149 0.74262 0.75001 0.76224 0.76592 0.76864 0.78011 0.78823 0.79332 0.79594 0.79737 0.80132 0.80606 0.80734 0.81319 0.81355 0.81714 0.82014 0.82420 0.83021 0.83168 0.83483 0.84120 0.84523 0.85386 0.86206 0.87741 0.87898 0.88444 0.88973 0.89337 0.89784 0.90005 0.91041 0.91680 0.93156 0.94465 0.95469 0.95969 0.96477 0.97831 0.98876 0.99546 0.99772 1.00132 1.01694 1.02548 1.03487 1.03907 1.05544 1.06767 1.07183 1.08103 1.08447 1.08763 1.09290 1.09972 1.10123 1.10759 1.10976 1.12544 1.12753 1.13298 1.14063 1.14249 1.14897 1.15408 1.16000 1.16180 1.17301 1.17645 1.18186 1.18797 1.19100 1.20360 1.20894 1.21403 1.22602 1.23858 1.24490 1.25290 1.25609 1.27169 1.27402 1.27880 1.28996 1.29981 1.31369 1.31931 1.32347 1.35489 1.36926 1.37681 1.38197 1.38509 1.39989 1.40637 1.41536 1.42848 1.43585 1.45077 1.46193 1.46750 1.48516 1.49007 1.49671 1.50195 1.51222 1.51869 1.53720 1.54151 1.56301 1.56665 1.58090 1.61535 1.62488 1.63563 1.65134 1.66821 1.66930 1.68023 1.68470 1.69738 1.70388 1.70520 1.71478 1.71943 1.73018 1.73294 1.74630 1.75433 1.75941 1.76904 1.77565 1.77636 1.78124 1.79565 1.80043 1.81292 1.83177 1.83788 1.85731 1.87064 1.88018 1.92400 1.93056 1.94235 1.96246 1.97521 2.02244 2.04130 2.05412 2.07211 2.07567 2.08535 2.09424 2.10266 2.10340 2.10518 2.12312 2.13371 2.13708 2.14727 2.15619 2.17523 2.18917 2.19837 2.20132 2.21560 2.21881 2.23267 2.25881 2.26325 2.27687 2.28459 2.30882 2.31392 2.31862 2.32411 2.32698 2.35483 2.35525 2.37912 2.38970 2.39174 2.40531 2.42004 2.43268 2.43579 2.44127 2.45175 2.45641 2.47159 2.48007 2.48313 2.48836 2.49492 2.49860 2.51680 2.52543 2.54408 2.55280 2.56437 2.58189 2.58677 2.59780 2.61241 2.61625 2.62396 2.63266 2.63602 2.64019 2.64799 2.65259 2.67132 2.68030 2.69546 2.71002 2.71848 2.73681 2.74691 2.78317 2.80240 2.84039 2.87926 2.89076 2.90200 2.91210 2.92596 2.93250 2.94194 2.94841 2.97109 2.98800 2.99431 3.00512 3.00851 3.01735 3.04300 3.05185 3.06212 3.07612 3.08198 3.09444 3.10427 3.12470 3.12762 3.13996 3.15178 3.15504 3.16732 3.20211 3.21030 3.23535 3.24622 3.26594 3.29411 3.32090 3.36911 3.40154 3.41358 3.44165 3.47749 3.50160 3.59582 3.62621 3.69198 3.79474 3.82911 3.83838 4.38342 4.44911 4.45855 4.50492 4.51035 4.51228 4.52518 4.53131 4.54127 4.55611 4.57108 4.59553 4.62053 4.64356 4.66835 4.72413 4.74349 4.75716 4.76766 4.79360 4.84759 4.89232 4.90547 5.01804 5.09356 5.12842 5.19893 5.27276 9.28276 74.48762 10.69671 1.5092 -2.7833 -0.2507 3.1761 |XX|YY|ZZ|XY|XZ|YZ| -194.3258 -170.5711 -173.8538 1.8917 14.5094 11.7370 |XX|YY|ZZ|XY|XZ|YZ| -14.7422 9.0124 5.7297 1.8917 14.5094 11.7370 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -205.3295 -30.2518 4.1071 -77.4762 -74.0763 37.1162 -54.2010 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451.05315 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 13.0519 22.6420 24.2649 32.8904 39.8573 43.3000 56.3922 75.4559 84.2909 97.6953 109.0702 139.6031 143.4989 152.6634 170.3434 189.9465 194.9749 246.1223 250.4492 260.5361 312.0755 332.2883 338.9003 367.0063 378.9951 394.8589 439.0817 443.8815 462.2105 475.8587 520.5955 552.1437 565.8189 593.5842 607.7941 623.0143 645.0153 663.7491 682.1007 694.6927 699.1047 723.1899 734.2553 757.0674 770.8081 799.4143 825.4032 835.9589 854.5721 877.7665 905.3046 918.5313 945.7668 954.2363 969.2025 970.5416 983.2701 992.2706 1031.7489 1074.8778 1081.0675 1089.9742 1093.0872 1104.5558 1104.7773 1111.3545 1114.2171 1119.5632 1131.3801 1139.8084 1153.0644 1165.5823 1169.1085 1171.1707 1176.0657 1181.5743 1196.8523 1210.7380 1214.8708 1221.9748 1237.5084 1260.1929 1291.3242 1305.4181 1310.5417 1331.2865 1332.7995 1349.0752 1361.8588 1394.6308 1401.3160 1436.4472 1439.3612 1463.2392 1476.0990 1508.7730 1545.6330 1548.7970 1562.3988 1573.1884 1582.7957 1597.9402 1620.1742 1622.9768 1627.0520 1668.2550 1672.4151 1681.9932 1688.4430 1770.6584 1772.2546 1792.9462 1807.7467 1812.3546 1817.0604 1928.5843 1941.7531 3218.7195 3235.0729 3263.9637 3302.4195 3339.4820 3349.6935 3363.3920 3363.5616 3372.8923 3375.2478 3378.3468 3386.8609 3390.9164 3403.5450 3404.4199 3405.7941 3415.9151 3421.1258 10.5900 5.6627 5.4528 5.0943 5.2950 4.2243 5.4218 4.8537 5.5783 4.9870 5.8220 1.6990 1.9983 6.4100 7.1958 6.1068 5.7674 5.1953 4.9465 7.4202 6.8730 6.1320 6.5693 5.2232 4.4699 4.6198 2.6731 4.1805 2.9422 5.5082 4.4131 3.8296 4.2580 3.7244 4.1156 7.0398 3.3326 4.8864 5.3953 6.9313 4.5629 5.3042 6.9237 5.5708 6.9933 3.6388 3.3849 3.9433 1.2938 5.2205 3.8760 2.5319 1.5065 1.7405 1.6083 1.4426 4.5984 1.2476 8.4679 1.5199 2.1500 1.4353 7.1971 3.8673 1.3565 1.7157 2.8704 1.7725 1.4362 1.5350 2.2548 4.3664 2.5952 1.7637 2.7446 2.1951 2.0727 2.7819 2.9696 2.7377 2.2302 3.1372 2.5916 2.2343 1.1870 1.5387 2.4085 1.2750 3.8858 1.3744 2.2946 2.4152 1.7279 1.2774 1.3596 1.9129 1.4533 1.6651 1.6620 2.0029 1.6180 1.5899 1.2847 1.3942 2.2019 1.3238 2.3051 1.8264 2.5130 7.4411 6.2307 6.1242 5.2889 5.5716 5.3545 12.1399 10.9006 1.0567 1.0375 1.1100 1.1008 1.1056 1.0893 1.0874 1.0909 1.0920 1.0903 1.0926 1.0917 1.0966 1.0950 1.0947 1.0961 1.0956 1.0954 0.0011 0.0017 0.0019 0.0032 0.0050 0.0047 0.0102 0.0163 0.0234 0.0280 0.0408 0.0195 0.0242 0.0880 0.1230 0.1298 0.1292 0.1854 0.1828 0.2968 0.3944 0.3989 0.4445 0.4145 0.3783 0.4244 0.3036 0.4853 0.3703 0.7349 0.7047 0.6879 0.8032 0.7732 0.8958 1.6099 0.8169 1.2684 1.4790 1.9708 1.3139 1.6345 2.1993 1.8812 2.4481 1.3701 1.3587 1.6236 0.5567 2.3698 1.8716 1.2586 0.7939 0.9338 0.8901 0.8006 2.6194 0.7238 5.3110 1.0346 1.4805 1.0046 5.0666 2.7800 0.9755 1.2485 2.0996 1.3090 1.0831 1.1750 1.7663 3.4951 2.0899 1.4253 2.2366 1.8056 1.7493 2.4027 2.5823 2.4086 2.0123 2.9354 2.5462 2.2433 1.2012 1.6067 2.5207 1.3672 4.2462 1.5750 2.6547 2.9362 2.1091 1.6114 1.7454 2.5656 2.0456 2.3533 2.3904 2.9206 2.3882 2.3919 1.9869 2.1637 3.4343 2.1708 3.7987 3.0444 4.2209 13.7455 11.5302 11.5993 10.1834 10.7824 10.4161 26.6038 24.2152 6.4503 6.3972 6.9671 7.0735 7.2644 7.2014 7.2479 7.2718 7.3194 7.3184 7.3473 7.3779 7.4291 7.4733 7.4756 7.4906 7.5323 7.5537 0.0975 0.2660 0.1741 0.2539 0.0612 0.4705 0.1429 3.5903 2.8321 2.7929 1.5705 0.3206 0.9541 4.0187 0.2930 0.1676 3.9914 0.7624 4.4204 2.1328 4.1288 2.3019 2.3834 0.9694 4.2787 1.5159 0.0641 9.0514 0.7631 12.0414 2.3806 5.1532 5.4964 26.9567 2.2946 15.1465 12.7428 13.2145 20.0143 0.2504 21.3865 0.6104 2.4791 27.1313 39.1457 3.3087 0.9397 0.7161 65.6876 12.4191 2.1132 58.0647 25.6731 29.7425 12.0262 21.5422 41.9719 0.0879 1.9539 2.9074 46.7183 0.4843 3.2758 45.2443 1.9382 16.2891 48.4440 7.0258 0.0135 13.4620 3.4808 81.7008 28.9854 8.3784 41.6897 13.4937 3.8553 23.8925 67.4255 14.3998 46.9627 1.8530 1.5260 2.4884 1.0087 6.8477 0.3915 3.2898 34.2539 78.8335 267.6236 153.5039 133.2928 12.4877 1.7919 114.2315 76.1139 140.3779 77.6679 87.9844 25.9589 318.7395 80.0257 110.9181 79.1739 48.6157 30.2231 94.0088 6.5019 34.3280 2.4717 41.4263 8.0824 87.6128 62.1193 92.6180 574.4737 31.8618 3.9656 30.9645 8.4820 15.7410 8.3422 1.5870 14.6415 20.1351 34.7196 23.8310 3.8627 32.5501 5.8536 13.6425 1.3604 4.6317 2.5637 4.6401 2.9663 3.9892 3.7353 4.1049 5.6620 3.9373 1.5013 2.2788 1.0949 0.6606 1.4524 1.3227 1.3924 2.2797 1.2950 1.7359 0.5375 1.2447 4.6093 4.9070 1.4610 2.3019 0.4474 2.0364 0.6365 0.0324 0.1048 0.0528 0.7147 1.8530 0.9173 0.4271 1.3769 0.4517 4.8330 2.0426 1.8193 3.0831 7.0530 11.2597 1.1181 8.2127 5.3428 2.7917 4.2340 1.9951 1.6458 1.5067 3.8884 26.3174 7.7080 1.5174 9.2634 1.8627 4.8608 9.2215 1.4633 8.2445 3.0341 11.3655 1.7042 40.7872 1.9313 3.1523 3.2582 5.1931 2.1802 1.2186 3.1572 12.8793 16.5884 19.2030 1.5425 15.6634 2.8867 1.5101 10.8949 8.3688 6.4538 12.9464 20.8713 0.5615 17.0119 3.7305 3.8370 11.5542 14.5740 69.6081 6.3711 29.0154 45.1959 0.9689 1.3438 3.2258 48.1290 5.0532 8.3078 3.9176 8.3299 3.8455 11.5622 12.4257 13.2310 0.5119 11.0032 1.4065 6.3900 16.7497 5.7542 4.2887 16.3724 47.9356 48.6122 143.5692 641.9287 3.9727 75.9485 104.2092 39.0608 47.8266 83.2801 59.3629 67.3471 58.5127 83.6858 132.3208 134.2930 91.9907 140.4725 69.1455 171.2600 129.0593 60.3303 80.8198 0.7454 0.7399 0.7484 0.7475 0.7378 0.7473 0.7357 0.7467 0.7336 0.7500 0.7385 0.7499 0.7365 0.5611 0.5695 0.2635 0.7488 0.7500 0.6387 0.0563 0.7490 0.4931 0.5076 0.4561 0.6250 0.4483 0.6916 0.3708 0.3738 0.5808 0.6441 0.6806 0.5150 0.6535 0.3017 0.4418 0.4257 0.6655 0.7172 0.6626 0.1051 0.1659 0.7416 0.7498 0.7490 0.1010 0.7380 0.0733 0.5992 0.7439 0.1634 0.0891 0.6890 0.0542 0.5495 0.1824 0.7203 0.7499 0.1666 0.2560 0.0446 0.7057 0.1612 0.2191 0.7497 0.4664 0.6862 0.1443 0.7500 0.0687 0.1348 0.4718 0.7450 0.7019 0.1321 0.5743 0.1937 0.5242 0.6263 0.1800 0.4119 0.7146 0.6608 0.6387 0.1602 0.0595 0.2767 0.1368 0.2771 0.4094 0.1826 0.2999 0.4021 0.5070 0.7144 0.3295 0.2497 0.6452 0.6868 0.3927 0.3761 0.5155 0.7219 0.7333 0.7490 0.6460 0.3506 0.6262 0.2082 0.4216 0.6940 0.2285 0.5221 0.7491 0.4936 0.2990 0.5936 0.0242 0.0034 0.7324 0.7146 0.6477 0.2490 0.5664 0.3856 0.7488 0.7154 0.1217 0.4796 0.2141 0.2910 0.1289 0.1499 0.1707 0.1950 0.8541 0.8505 0.8561 0.8555 0.8491 0.8554 0.8478 0.8550 0.8463 0.8571 0.8496 0.8571 0.8483 0.7188 0.7257 0.4171 0.8564 0.8571 0.7795 0.1067 0.8565 0.6605 0.6734 0.6264 0.7692 0.6191 0.8177 0.5409 0.5441 0.7348 0.7836 0.8099 0.6799 0.7905 0.4636 0.6128 0.5972 0.7991 0.8353 0.7971 0.1902 0.2845 0.8516 0.8570 0.8565 0.1834 0.8492 0.1367 0.7494 0.8531 0.2808 0.1636 0.8159 0.1029 0.7093 0.3086 0.8374 0.8571 0.2856 0.4076 0.0855 0.8275 0.2776 0.3594 0.8570 0.6362 0.8139 0.2522 0.8571 0.1285 0.2376 0.6411 0.8539 0.8249 0.2334 0.7296 0.3245 0.6879 0.7702 0.3051 0.5834 0.8335 0.7958 0.7795 0.2761 0.1122 0.4335 0.2406 0.4340 0.5810 0.3088 0.4615 0.5736 0.6729 0.8334 0.4957 0.3997 0.7843 0.8144 0.5640 0.5466 0.6803 0.8385 0.8461 0.8565 0.7849 0.5192 0.7701 0.3447 0.5931 0.8194 0.3720 0.6861 0.8565 0.6610 0.4603 0.7450 0.0472 0.0068 0.8456 0.8335 0.7862 0.3987 0.7232 0.5566 0.8563 0.8341 0.2170 0.6483 0.3527 0.4508 0.2283 0.2607 0.2916 0.3263 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 6 6 8 7 6 1 8 6 7 6 6 6 7 6 6 6 6 6 6 6 6 8 6 6 6 6 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12.00000 12.00000 15.99491 14.00307 12.00000 1.00783 15.99491 12.00000 14.00307 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 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 1.00783 1.00783 9704.4060 29485.5347 33964.5592 0.99959 0.02858 0.00235 -0.02862 0.99946 0.01645 -0.00187 -0.01651 0.99986 1 0.00893 0.00294 0.00255 0.18597 0.06121 0.05314 18.78 32.58 34.91 47.32 57.35 62.30 81.14 108.56 121.28 140.56 156.93 200.86 206.46 219.65 245.09 273.29 280.53 354.12 360.34 374.85 449.01 478.09 487.60 528.04 545.29 568.11 631.74 638.65 665.02 684.65 749.02 794.41 814.09 854.04 874.48 896.38 928.03 954.99 981.39 999.51 1005.86 1040.51 1056.43 1089.25 1109.02 1150.18 1187.57 1202.76 1229.54 1262.91 1302.53 1321.56 1360.75 1372.93 1394.47 1396.39 1414.71 1427.66 1484.46 1546.51 1555.42 1568.23 1572.71 1589.21 1589.53 1598.99 1603.11 1610.80 1627.80 1639.93 1659.00 1677.01 1682.09 1685.05 1692.10 1700.02 1722.00 1741.98 1747.93 1758.15 1780.50 1813.14 1857.93 1878.21 1885.58 1915.42 1917.60 1941.02 1959.41 2006.56 2016.18 2066.73 2070.92 2105.27 2123.78 2170.79 2223.82 2228.37 2247.94 2263.47 2277.29 2299.08 2331.07 2335.10 2340.96 2400.25 2406.23 2420.01 2429.29 2547.58 2549.88 2579.65 2600.94 2607.57 2614.34 2774.80 2793.75 4631.02 4654.55 4696.12 4751.45 4804.77 4819.46 4839.17 4839.41 4852.84 4856.23 4860.69 4872.94 4878.77 4896.94 4898.20 4900.18 4914.74 4922.24 0.389433 0.413116 0.414061 0.330249 -3801.003322 -3800.979639 -3800.978695 -3801.062507 2.811068D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE CC(=O)N1[C@@H](OC(=N1)c2ccncc2)c3ccccc3OCc4ccc(cc4)Br C64567340 RHF 6-31G(d) (6D,10F) C1 451.053153 |X|Y|Z| 61.998744 39.891630 115.847265 65.925002 25 6 7 8 20 3 2 |36.858105| |12.636818|36.858105| |7.971646|15.854924|73.516695| |7.806751|14.010155|15.256624|53.358707| |4.986919|7.681833|12.225555|17.739864|36.858105| |4.628407|6.985391|12.501365|12.320261|17.700292|0.500000| |4.169742|5.429165|8.322215|11.716465|13.353144|0.258656|73.516695| |4.739340|5.643967|7.935885|12.342153|8.517567|0.181561|25.310274|36.858105| |6.792660|7.914056|9.726778|18.719800|8.139574|0.175227|15.391391|15.174602|53.358707| |3.680606|3.999258|5.928720|7.315740|5.251815|0.125314|14.047297|12.942929|10.669198|36.858105| |3.583624|3.598139|5.306531|6.081293|4.036637|0.099298|9.204044|7.663276|8.879134|13.714110|36.858105| |2.862081|2.855137|4.369311|4.610667|3.195185|0.080950|7.075588|5.099598|6.035776|8.018847|13.795868|36.858105| |2.489526|2.552201|4.004289|4.117176|3.001777|0.077050|6.753316|4.489573|5.103247|6.873981|7.991297|14.396414|53.358707| |2.526372|2.684534|4.248505|4.442443|3.400885|0.087127|8.074495|5.096892|5.397334|8.017224|7.046199|8.422751|19.676634|36.858105| |2.959431|3.261366|5.088111|5.699531|4.513357|0.112382|12.057782|7.674132|7.092899|13.760491|7.984626|7.044652|10.874487|13.737374|36.858105| |4.099628|5.839760|10.443949|10.382288|12.628014|0.246971|14.002761|5.678942|7.469585|4.115359|3.313398|2.745317|3.583342|2.972518|3.770831|36.858105| |3.793778|4.910272|8.307536|8.508266|7.589368|0.155652|11.384282|5.267533|6.967905|4.053075|3.345635|2.794485|3.636350|2.982776|3.709892|13.746169|36.858105| |3.109830|3.800937|6.742725|5.950930|5.023540|0.116155|7.913961|3.831807|5.108689|3.195356|2.746347|2.384957|3.150782|2.556266|3.037651|7.890670|13.774284|36.858105| |2.802578|3.437584|6.446507|5.125479|4.447631|0.110709|6.809250|3.240741|4.327138|2.737689|2.370145|2.090692|2.790773|2.265546|2.653936|6.865632|7.992298|13.766746|36.858105| |2.912436|3.704603|7.288563|5.443871|5.017186|0.132414|7.241899|3.320151|4.426529|2.749708|2.353122|2.065632|2.761383|2.256720|2.670065|7.907028|6.899906|7.918275|13.763010|36.858105| |3.451862|4.706222|9.386719|7.193383|7.551424|0.202718|9.611726|4.131176|5.481576|3.243183|2.700230|2.316504|3.072822|2.535458|3.094179|13.664612|7.947987|6.841404|7.933524|13.709911|36.858105| |3.358975|4.567721|9.581259|6.640046|6.860604|0.229537|8.856967|3.847539|5.114542|3.060956|2.564975|2.216139|2.949769|2.430812|2.942352|8.146126|5.282317|4.610077|5.211074|7.909562|14.120885|73.516695| |2.918060|3.744834|8.070494|5.087563|4.623425|0.148926|6.485514|3.014665|4.088320|2.502806|2.165927|1.909056|2.547518|2.067644|2.423963|5.273870|3.999780|3.789787|4.503393|6.660631|7.969453|24.030276|36.858105| |2.857595|3.571969|7.723413|4.700203|4.075801|0.138108|5.896656|2.824206|3.862344|2.377184|2.083678|1.846051|2.458671|1.980096|2.296856|4.129277|3.227954|2.991574|3.348180|4.395927|5.247708|14.294422|12.633791|36.858105| |2.392007|2.863928|5.908077|3.826342|3.261292|0.107098|5.010235|2.436162|3.281785|2.118707|1.874587|1.690725|2.276963|1.832070|2.087257|3.287634|2.691270|2.547523|2.846674|3.588752|4.015542|9.747097|7.568913|13.762223|36.858105| |2.257734|2.624281|5.329454|3.459449|2.847177|0.092878|4.477729|2.236543|3.032493|1.975463|1.773345|1.611204|2.166631|1.726981|1.942452|2.770658|2.320286|2.184237|2.378662|2.873320|3.199853|7.308268|5.016209|7.897266|13.724161|36.858105| |2.468627|2.840875|5.813270|3.646351|2.911566|0.095845|4.539373|2.311875|3.191268|2.029785|1.838615|1.660271|2.208739|1.744585|1.963353|2.739240|2.292074|2.123226|2.264092|2.691655|3.058637|6.884990|4.455979|6.883460|7.992839|13.818357|36.858105| |2.993707|3.528868|7.516694|4.377294|3.444421|0.116082|5.163910|2.635061|3.717559|2.253459|2.034994|1.806929|2.373485|1.870667|2.134201|3.166355|2.593215|2.356335|2.487757|2.978502|3.500700|8.016833|5.031441|7.910369|6.884661|7.913505|13.748348|36.858105| |3.317780|4.167015|9.410050|5.181275|4.247108|0.147428|6.015760|2.971676|4.194883|2.468174|2.188070|1.918229|2.517245|2.003497|2.326772|4.001451|3.137767|2.827235|3.033806|3.791501|4.647424|11.587915|7.584619|13.682507|7.958134|6.863322|7.974932|13.788193|36.858105| |2.146882|2.360384|4.657563|3.030232|2.344105|0.074703|3.784719|1.984919|2.745058|1.789732|1.655037|1.516748|2.019218|1.574507|1.736201|2.187986|1.891489|1.762858|1.850026|2.123916|2.358634|5.003457|3.084988|4.081452|4.601011|6.698201|10.026552|6.687588|4.599997|2539.412838| |17.597651|8.868496|10.813336|9.642530|4.609870|0.113464|7.184363|4.757969|9.393522|3.786254|3.795665|3.011211|3.510723|2.583562|3.002304|3.963473|3.905033|3.212861|2.813087|2.828122|3.267846|5.457219|2.665564|2.553849|2.167945|2.036285|2.188226|2.588427|2.867654|65.337758|0.500000| |17.576554|8.908134|11.099952|9.302325|4.622733|0.123069|7.297283|4.846554|9.345445|3.879124|3.877487|3.075731|3.589695|2.645228|3.077363|3.658021|3.355933|2.766568|2.511974|2.625179|3.113432|5.523032|2.708217|2.718394|2.315616|2.222391|2.453859|2.954204|3.173474|73.996733|0.302831|0.500000| |17.639801|9.030890|13.507493|7.812753|4.155326|0.111245|6.159785|3.765274|6.708822|3.048745|2.984637|2.470138|2.972240|2.211909|2.541953|3.618132|3.354312|2.861965|2.647158|2.765629|3.202425|5.622043|2.851137|2.829455|2.373320|2.259338|2.496280|3.048503|3.335304|74.400531|0.298147|0.299006|0.500000| |4.129661|3.919494|5.626242|6.427049|3.961674|0.097357|8.388865|7.023284|9.776085|8.871419|17.760341|8.899768|7.750139|5.045609|5.656692|3.247223|3.286574|2.701220|2.329708|2.310132|2.647300|4.470963|2.140717|2.067986|1.848083|1.754960|1.837360|2.053702|2.202981|56.452439|0.124980|0.126688|0.093700|0.500000| |2.694833|2.613276|4.022520|4.081287|2.780757|0.071189|5.884807|4.128059|5.205930|5.672928|8.926738|17.716318|12.706759|5.918199|5.041004|2.429153|2.484230|2.158559|1.905614|1.876792|2.080656|3.550234|1.745839|1.697412|1.561857|1.498495|1.549807|1.682434|1.770978|48.702589|0.079375|0.080816|0.065433|0.213992|0.500000| |2.236779|2.388677|3.857839|3.877497|3.035621|0.079162|6.983990|4.127739|4.506542|5.674629|5.041517|5.914365|12.727249|17.713847|8.910419|2.729610|2.734560|2.400885|2.161244|2.155189|2.387817|4.092659|1.980258|1.897438|1.778142|1.677815|1.679538|1.778543|1.897043|51.798024|0.063142|0.064578|0.055226|0.109102|0.129927|0.500000| |2.841056|3.238351|5.181385|5.678880|4.886199|0.123191|13.580903|7.021496|6.534857|8.878701|5.653275|5.045558|7.755664|8.889019|17.767276|4.157884|3.987947|3.263568|2.887537|2.943890|3.443391|5.830252|2.658202|2.491575|2.267498|2.084605|2.079185|2.246732|2.476445|61.724001|0.078887|0.080772|0.068536|0.123797|0.109108|0.214015|0.500000| |4.023673|4.972363|7.823239|9.078894|7.076192|0.141718|12.044593|6.190963|8.211068|4.742550|3.917460|3.193433|4.075842|3.311423|4.160109|8.955425|17.714343|8.943581|5.671686|4.965752|5.655137|7.587676|3.345025|2.834606|2.405099|2.121650|2.122827|2.398116|2.825753|60.806393|0.120004|0.099460|0.096034|0.107340|0.078266|0.082448|0.119640|0.500000| |2.860496|3.336399|5.803226|5.143613|4.098941|0.096196|6.812593|3.468705|4.643936|3.010064|2.652666|2.337480|3.088517|2.473930|2.872078|5.626349|8.910434|17.731454|8.897582|5.634383|4.936676|6.504774|3.133337|2.562693|2.230186|1.945402|1.898069|2.087431|2.447717|54.630232|0.083977|0.071122|0.073491|0.072660|0.059281|0.064741|0.084160|0.215339|0.500000| |2.461142|2.917372|5.468813|4.248274|3.555102|0.090699|5.628043|2.756528|3.691677|2.398691|2.116114|1.897694|2.546117|2.049571|2.348699|4.948071|5.665914|8.916886|17.715408|8.957703|5.651872|7.477585|3.901909|2.985587|2.613235|2.204546|2.084830|2.254990|2.694669|58.754293|0.068967|0.061740|0.065495|0.057854|0.048492|0.054835|0.070446|0.124429|0.214181|0.500000| |2.595664|3.215517|6.428001|4.577121|4.084888|0.113115|6.073831|2.845976|3.804066|2.414978|2.096311|1.866184|2.508878|2.039755|2.370633|5.627950|4.969271|5.648587|8.946895|17.758354|8.888913|12.641694|7.342260|4.651343|3.897114|3.045719|2.778088|3.006981|3.810401|74.037532|0.069491|0.065700|0.069710|0.057208|0.047448|0.054655|0.072410|0.107796|0.124201|0.217044|0.500000| |2.529820|3.142205|6.476423|4.368374|3.955830|0.122975|5.882503|2.738807|3.641541|2.334362|2.023580|1.808832|2.442821|1.991565|2.309489|4.598285|3.680368|3.633777|4.466283|6.556195|6.783782|16.503315|17.570444|8.901860|7.326378|4.778845|3.998493|4.189120|5.595962|97.708769|0.065353|0.065860|0.068503|0.055064|0.045991|0.053634|0.070979|0.085780|0.084512|0.111200|0.226089|0.500000| |2.987232|3.802060|8.442955|4.973580|4.278039|0.130856|5.946221|2.847836|3.961747|2.364301|2.077744|1.829815|2.421344|1.942129|2.258993|5.044806|4.001617|3.911347|4.754460|6.930921|7.405996|16.584367|17.565253|8.892594|5.944896|4.330604|4.010050|4.617901|6.733092|97.975539|0.076111|0.075424|0.082686|0.057705|0.046822|0.051462|0.067747|0.092629|0.090127|0.115973|0.218387|0.300987|0.500000| |2.176987|2.584309|5.228097|3.517351|3.023879|0.096613|4.746372|2.296904|3.056110|2.023132|1.787890|1.625997|2.208511|1.784375|2.020880|3.141279|2.620378|2.533928|2.882886|3.634736|3.891832|9.046009|6.996878|8.914824|17.706692|8.949365|5.679308|4.957287|5.648140|130.361099|0.055648|0.058424|0.059711|0.048651|0.041713|0.048524|0.061423|0.064722|0.061830|0.074581|0.113288|0.224944|0.153667|0.500000| |2.007072|2.291528|4.561884|3.048649|2.492266|0.079635|4.013849|2.021272|2.722319|1.816153|1.640719|1.506954|2.039282|1.622400|1.803599|2.440479|2.086407|1.985200|2.158904|2.560486|2.784673|6.120517|4.088650|5.627827|8.886635|17.753613|8.930968|5.637771|4.949804|219.858065|0.050822|0.055152|0.055754|0.044952|0.039069|0.044117|0.053719|0.053356|0.049624|0.056283|0.075788|0.113571|0.100198|0.215472|0.500000| 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