Version2.4
2021-05-21T08:15:07Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
14-Jul-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc(c(c1)NC(=O)c2cc3n(n2)[C@@H](C[C@@H](N3)c4ccco4)C(F)(F)F)Br C00918725
RHF
6-31G(d)
(6D,7F)
c1ccc(c(c1)NC(=O)c2cc3n(n2)[C@@H](C[C@@H](N3)c4ccco4)C(F)(F)F)Br
C01[X(C18H14Br1F3N4O2)]
120
C1
463
O=C(c1cc2n(n1)[C@@H](C[C@@H](N2)c1ccco1)C(F)(F)F)Nc1ccccc1Br
O=C(c1cc2n(n1)[C@@H](C[C@@H](N2)c1ccco1)C(F)(F)F)Nc1ccccc1Br
FC(F)(F)[C@@H]1C[C@@H](Nc2cc(nn12)C(=O)Nc3ccccc3Br)c4occc4
InChIKey=MDKKNNOPYIXTLF-DOMZBBRYSA-N
InChI=1S/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1
InChI=1/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1/f/h24H
c1ccc(c(c1)NC(=O)c2cc3n(n2)[C@@H](C[C@@H](N3)c4ccco4)C(F)(F)F)Br
C01[X(C18H14Br1F3N4O2)]
120
C01
463
O=C(c1cc2n(n1)[C@@H](C[C@@H](N2)c1ccco1)C(F)(F)F)Nc1ccccc1Br
O=C([C]1[CH][C]2[N@@]([N]1)[C@@H](C[C@@H](N2)C1=[CH][CH]=CO1)C(F)(F)F)N[C]1[CH][CH][CH][CH][C]1Br
FC(F)(F)[C@@H]1C[C@@H](N[C]2[CH][C]([N]N12)C(=O)N[C]3[CH][CH][CH][CH][C]3Br)c4occc4
InChIKey=MDKKNNOPYIXTLF-DOMZBBRYSA-N
InChI=1S/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1
InChI=1/C18H14BrF3N4O2/c19-10-4-1-2-5-11(10)24-17(27)13-9-16-23-12(14-6-3-7-28-14)8-15(18(20,21)22)26(16)25-13/h1-7,9,12,15,23H,8H2,(H,24,27)/t12-,15+/m1/s1/f/h24H
3086.9607277554
-3925.5003735
1-A
17088.4965
114
349
463
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.11255 0.13752 0.14783 0.16147 0.17290 0.20191 0.21760 0.22855 0.24703 0.25510 0.26574 0.27229 0.27412 0.28381 0.28922 0.29209 0.30366 0.30795 0.31506 0.32145 0.32306 0.33111 0.34231 0.35798 0.36307 0.36648 0.37411 0.37661 0.39295 0.40097 0.40854 0.41606 0.43265 0.44999 0.46249 0.46363 0.47144 0.47528 0.47579 0.48942 0.49701 0.50833 0.52087 0.53252 0.54573 0.54728 0.58686 0.60737 0.61476 0.62142 0.63266 0.65204 0.65388 0.66285 0.66916 0.67491 0.67940 0.69416 0.69601 0.69817 0.71507 0.71960 0.72344 0.73833 0.74328 0.74819 0.75493 0.75973 0.76509 0.78035 0.78987 0.79524 0.79759 0.80211 0.80625 0.81582 0.82523 0.83033 0.83355 0.83902 0.84099 0.84639 0.85118 0.85491 0.86300 0.86662 0.87170 0.87792 0.88846 0.90075 0.91624 0.92079 0.92633 0.93861 0.94205 0.95829 0.96577 0.97406 0.97588 0.98305 1.01210 1.02739 1.03173 1.04271 1.04722 1.05450 1.05807 1.06597 1.08039 1.08333 1.08773 1.09423 1.10187 1.10773 1.11595 1.12167 1.12508 1.13251 1.13526 1.14464 1.15238 1.15532 1.16751 1.17335 1.17890 1.18347 1.18570 1.20870 1.21924 1.22836 1.23631 1.24548 1.24606 1.27418 1.28041 1.28924 1.29948 1.31575 1.32732 1.32821 1.34141 1.35172 1.35913 1.36588 1.37469 1.37914 1.39384 1.40042 1.41502 1.42737 1.44595 1.45641 1.47727 1.48672 1.49085 1.49893 1.53174 1.54323 1.55477 1.56251 1.58597 1.59759 1.60086 1.61385 1.62151 1.62731 1.63537 1.64364 1.64458 1.65697 1.67089 1.67743 1.68250 1.69381 1.70100 1.70181 1.70844 1.71162 1.72152 1.72947 1.74468 1.74987 1.76221 1.77477 1.77691 1.78577 1.79696 1.80506 1.82982 1.83615 1.84110 1.85472 1.85748 1.87955 1.88873 1.90069 1.90584 1.93828 1.95156 2.00603 2.01793 2.04816 2.05034 2.05356 2.06942 2.08833 2.09678 2.10513 2.12141 2.12598 2.13612 2.14987 2.15193 2.15287 2.16040 2.17330 2.17821 2.17912 2.18662 2.19343 2.22142 2.23827 2.24508 2.25674 2.26850 2.28009 2.29809 2.30308 2.31100 2.31695 2.32898 2.34133 2.35254 2.36713 2.37604 2.38787 2.39104 2.40376 2.41815 2.42088 2.43259 2.44380 2.45031 2.45989 2.46972 2.47336 2.48609 2.48845 2.50265 2.50596 2.51741 2.52547 2.53893 2.55052 2.56585 2.56597 2.57298 2.60042 2.60748 2.61614 2.62695 2.63894 2.64363 2.66061 2.68353 2.69436 2.70987 2.72283 2.73767 2.75040 2.76049 2.77894 2.79384 2.80112 2.83913 2.86009 2.87152 2.88492 2.89347 2.92314 2.93006 2.94464 2.95772 2.96182 2.97179 2.98540 3.00831 3.02322 3.03612 3.07006 3.08408 3.09714 3.10314 3.11843 3.12069 3.14050 3.14157 3.15168 3.15898 3.18910 3.21031 3.23008 3.23696 3.25914 3.28921 3.32281 3.36707 3.37565 3.39794 3.41943 3.43113 3.45082 3.49295 3.51977 3.53094 3.56399 3.61276 3.70766 3.75831 3.83406 4.31830 4.42793 4.48998 4.51664 4.53716 4.54672 4.55614 4.56691 4.58472 4.63239 4.69359 4.71367 4.73222 4.75720 4.76556 4.78810 4.82146 4.87093 4.91130 4.97067 5.05428 5.09833 5.16065 5.19156 5.22490 5.35571 5.85147 9.30776 74.98283
11.32610
-5.6476 -0.5701 -2.6794
6.2769
|XX|YY|ZZ|XY|XZ|YZ|
-124.3541 -177.9016 -171.0435 6.3023 7.8256 0.0975
|XX|YY|ZZ|XY|XZ|YZ|
33.4123 -20.1352 -13.2771 6.3023 7.8256 0.0975
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-46.1789 107.9743 -1.8589 16.2348 -34.0038 -10.8916 -18.6238 38.0783 -4.7113 -9.8053
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14974.1833 -2960.3374 -461.6497 251.9796 -92.0493 202.2752 -5.0618 -68.7344 13.6846 -3477.6621 -3104.2629 -570.6005 33.1717 -5.9512 83.3917
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454.02522
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
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
8.5773 19.3842 32.9803 42.1126 53.3547 57.1513 62.6103 70.3920 87.4044 95.1724 137.7273 164.0885 187.5150 194.1551 216.2238 235.4438 264.9623 272.5321 308.1460 322.1476 332.3647 341.2468 366.1795 386.1214 414.9203 437.6466 496.8934 507.6382 511.5477 559.0373 580.0586 603.4983 606.8685 631.8009 659.9687 661.0715 706.3145 713.8625 725.2517 729.5740 752.2280 753.8049 780.4454 803.7831 823.9131 834.6502 852.6458 862.0388 865.8738 895.1737 899.9283 921.9149 951.6842 962.8824 972.7799 973.6276 1003.9690 1013.2824 1033.4777 1043.1257 1092.4442 1100.3250 1104.3660 1114.3509 1117.5933 1136.8227 1155.2016 1164.7882 1207.0588 1209.0630 1213.2732 1229.9911 1249.9296 1284.4765 1307.9091 1318.1235 1325.5612 1333.3272 1341.4628 1351.0046 1373.6713 1386.1588 1391.5345 1410.4395 1437.4974 1442.2826 1454.7312 1488.3084 1503.9753 1514.8270 1559.1422 1561.2496 1581.6898 1592.6108 1607.2348 1636.3655 1641.7324 1672.4173 1706.1935 1716.6114 1738.7882 1775.3185 1793.6923 1800.1699 1816.6459 1969.1279 3170.7428 3254.2218 3268.7718 3323.5587 3369.0462 3386.7525 3404.6805 3434.7438 3449.5491 3469.9206 3473.8674 3485.3977 3831.9151 3842.1138
12.9832 6.5720 11.4637 5.3196 12.3523 8.5651 5.1306 6.7239 5.6380 11.1171 6.9042 5.5064 5.7707 8.2904 4.1911 7.4920 8.1803 8.5174 5.2384 11.2607 5.8041 12.0593 7.3268 5.8512 6.4535 6.6179 3.3633 4.1185 5.6141 2.5100 5.6944 3.5944 6.5002 6.0634 3.6225 3.9712 7.0330 4.2219 4.7937 1.1382 4.6325 4.8503 2.8433 4.2166 3.6986 3.9348 2.2593 1.3640 1.2610 5.0887 3.0044 4.8135 1.4197 4.5391 6.2107 6.1969 1.4039 1.3911 3.4068 2.7709 1.3616 5.6026 1.5784 2.1981 6.7140 1.3459 2.2796 3.2336 2.6372 1.9408 3.3268 2.7449 1.6340 1.9104 2.3614 1.3924 3.9247 2.1578 2.7349 1.6755 5.8259 2.8874 2.3341 2.2211 2.2952 2.0878 2.2241 1.4327 1.5331 1.9317 2.2275 2.2303 2.5348 2.3309 2.2569 1.1864 2.0854 2.8280 4.3981 8.9310 2.9087 5.6716 4.4878 3.0892 6.1013 8.5679 1.0848 1.0874 1.0610 1.1075 1.0887 1.0942 1.0966 1.0958 1.0971 1.0931 1.0995 1.1065 1.0774 1.0781
0.0006 0.0015 0.0073 0.0056 0.0207 0.0165 0.0118 0.0196 0.0254 0.0593 0.0772 0.0874 0.1195 0.1841 0.1154 0.2447 0.3384 0.3727 0.2931 0.6885 0.3778 0.8274 0.5788 0.5140 0.6546 0.7468 0.4893 0.6253 0.8656 0.4622 1.1289 0.7713 1.4105 1.4260 0.9296 1.0225 2.0672 1.2676 1.4856 0.3570 1.5444 1.6238 1.0204 1.6051 1.4793 1.6150 0.9677 0.5972 0.5570 2.4025 1.4336 2.4104 0.7576 2.4795 3.4628 3.4611 0.8337 0.8415 2.1439 1.7764 0.9574 3.9965 1.1342 1.6082 4.9408 1.0248 1.7924 2.5848 2.2639 1.6716 2.8853 2.4467 1.5041 1.8570 2.3800 1.4254 4.0630 2.2601 2.8996 1.8018 6.4770 3.2688 2.6630 2.6033 2.7944 2.5588 2.7731 1.8698 2.0432 2.6116 3.1904 3.2030 3.7362 3.4833 3.4350 1.8717 3.3116 4.6603 7.5435 15.5057 5.1813 10.5320 8.5072 5.8983 11.8636 19.5737 6.4257 6.7846 6.6796 7.2079 7.2805 7.3948 7.4896 7.6170 7.6916 7.7545 7.8179 7.9193 9.3210 9.3765
0.1205 1.1948 0.5200 0.7778 0.2671 2.1521 0.0539 0.7920 1.8960 1.1436 1.0484 0.5657 0.2823 0.8026 3.2318 0.7876 0.4213 6.5346 1.4600 0.7753 1.2452 17.3341 10.6758 12.8173 6.2303 0.9677 4.7496 5.1597 5.4032 68.4194 5.3502 1.9005 3.8343 42.3643 5.5583 7.2890 33.4700 22.7622 15.9564 75.4219 21.6567 4.0519 33.1908 5.1492 0.0794 4.6567 22.0267 129.7991 57.5593 13.6697 15.7675 3.3269 9.1490 40.0052 1.6327 32.0708 4.4584 0.6613 39.7597 13.9845 4.3652 11.1829 21.9114 10.8557 52.3865 2.1814 1.8816 6.7864 18.7676 23.3061 17.0330 76.3844 16.3412 18.1905 102.3127 2.9805 22.3470 129.3435 94.3356 14.0607 194.2940 9.9062 65.8902 90.1786 111.9635 281.3211 82.4655 121.5664 46.3366 23.9940 25.4148 15.2224 30.6570 96.2095 75.8051 10.2333 62.3135 14.2003 18.7443 339.0146 455.0418 272.9832 7.4328 433.8204 1.7963 279.5427 37.5465 17.5522 8.2770 10.9797 5.6872 23.1964 12.8218 5.8330 1.3511 4.8573 3.5971 2.4051 30.7752 72.9411
1.5822 2.1703 0.3068 3.0629 0.2018 0.5463 3.1064 2.1808 3.7917 0.1406 2.1927 2.4676 1.9090 2.0158 2.1423 0.3848 2.4465 1.2196 2.2771 3.1068 4.2260 1.2581 3.2405 2.8991 0.8896 1.1089 0.3040 0.4498 0.4427 1.2606 0.8196 0.2870 2.0963 2.2998 2.4579 2.4811 0.2666 3.7851 5.3095 0.4887 2.6784 1.9299 4.4501 1.1870 1.2949 5.2809 4.9406 0.3055 1.9138 4.5755 0.2662 14.6066 2.0922 1.3199 5.4536 2.6896 2.4590 2.5266 5.8947 4.9883 0.2521 6.9288 5.0499 6.8582 15.4369 0.6362 13.9557 9.3750 7.7764 6.3279 33.8531 4.5046 2.2442 2.6215 4.2353 2.4746 4.2872 11.9247 1.3542 20.4691 3.3882 6.8723 13.2887 22.6514 10.0622 33.5748 3.2464 1.8934 6.7884 6.8698 13.3287 16.6234 39.0349 8.9736 18.5398 7.4064 18.8505 16.3178 120.9719 47.6075 15.0445 14.9158 70.5026 60.8147 40.7360 90.5813 52.2119 71.5716 60.4895 54.6147 69.2723 161.0724 159.9724 70.8540 98.8785 52.3916 59.8190 132.7093 68.7086 70.4328
0.7498 0.7498 0.7463 0.7494 0.7365 0.7496 0.7500 0.7481 0.7465 0.6986 0.7301 0.7335 0.2698 0.7437 0.7261 0.4523 0.1539 0.4107 0.6922 0.2994 0.1612 0.2147 0.4591 0.7216 0.4825 0.7442 0.7499 0.2906 0.7044 0.4887 0.4107 0.7499 0.7486 0.6679 0.5785 0.5144 0.5880 0.3126 0.1731 0.5822 0.4490 0.3302 0.4408 0.4269 0.7476 0.0869 0.7264 0.7028 0.7481 0.1278 0.6711 0.2050 0.7243 0.2186 0.7404 0.5368 0.7500 0.7384 0.0917 0.2931 0.7499 0.1561 0.2409 0.6718 0.2810 0.7487 0.1276 0.0214 0.3793 0.6041 0.7482 0.4715 0.3914 0.6242 0.5960 0.2716 0.7264 0.2025 0.4221 0.5662 0.6653 0.1217 0.2001 0.7046 0.2400 0.2691 0.7216 0.6260 0.4948 0.6034 0.7496 0.4555 0.2832 0.7175 0.3410 0.4900 0.5330 0.2674 0.2340 0.2433 0.5313 0.5960 0.5712 0.4140 0.3189 0.1882 0.2364 0.2213 0.1066 0.6085 0.7007 0.3507 0.1603 0.6990 0.2939 0.1972 0.2897 0.1659 0.2341 0.2020
0.8570 0.8570 0.8547 0.8568 0.8482 0.8569 0.8571 0.8559 0.8548 0.8226 0.8440 0.8463 0.4250 0.8530 0.8413 0.6229 0.2667 0.5823 0.8181 0.4609 0.2776 0.3535 0.6293 0.8383 0.6509 0.8534 0.8571 0.4503 0.8266 0.6565 0.5823 0.8571 0.8562 0.8009 0.7330 0.6794 0.7405 0.4763 0.2951 0.7359 0.6197 0.4965 0.6119 0.5983 0.8556 0.1599 0.8415 0.8255 0.8559 0.2266 0.8032 0.3402 0.8401 0.3587 0.8509 0.6986 0.8571 0.8495 0.1680 0.4534 0.8571 0.2700 0.3883 0.8037 0.4387 0.8563 0.2263 0.0419 0.5500 0.7532 0.8560 0.6409 0.5626 0.7686 0.7469 0.4272 0.8416 0.3368 0.5936 0.7230 0.7990 0.2169 0.3334 0.8267 0.3871 0.4240 0.8383 0.7700 0.6620 0.7526 0.8569 0.6259 0.4414 0.8355 0.5085 0.6577 0.6954 0.4220 0.3793 0.3914 0.6939 0.7469 0.7271 0.5856 0.4835 0.3168 0.3824 0.3624 0.1926 0.7566 0.8240 0.5193 0.2764 0.8228 0.4543 0.3294 0.4492 0.2846 0.3794 0.3361
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
6 6 6 6 6 6 7 6 8 6 6 6 7 7 6 1 6 6 1 7 6 6 6 6 8 6 9 9 9 35 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 14.00307 12.00000 1.00783 12.00000 12.00000 1.00783 14.00307 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 18.99840 18.99840 18.99840 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
5320.0720 27682.8688 31970.7356
0.99994 -0.01005 0.00526 0.01005 0.99995 -0.00069 -0.00525 0.00074 0.99999
1
0.01628 0.00313 0.00271
0.33923 0.06519 0.05645
12.34 27.89 47.45 60.59 76.77 82.23 90.08 101.28 125.76 136.93 198.16 236.09 269.79 279.35 311.10 338.75 381.22 392.11 443.35 463.50 478.20 490.98 526.85 555.54 596.98 629.68 714.92 730.38 736.00 804.33 834.57 868.30 873.15 909.02 949.55 951.13 1016.23 1027.09 1043.48 1049.69 1082.29 1084.56 1122.89 1156.46 1185.43 1200.88 1226.77 1240.28 1245.80 1287.96 1294.80 1326.43 1369.26 1385.37 1399.61 1400.83 1444.49 1457.89 1486.94 1500.83 1571.78 1583.12 1588.94 1603.30 1607.97 1635.63 1662.08 1675.87 1736.69 1739.57 1745.63 1769.68 1798.37 1848.08 1881.79 1896.49 1907.19 1918.36 1930.07 1943.79 1976.41 1994.37 2002.11 2029.31 2068.24 2075.12 2093.03 2141.34 2163.88 2179.50 2243.26 2246.29 2275.70 2291.41 2312.45 2354.36 2362.09 2406.24 2454.83 2469.82 2501.73 2554.29 2580.72 2590.04 2613.75 2833.14 4561.99 4682.10 4703.03 4781.86 4847.31 4872.78 4898.58 4941.83 4963.13 4992.44 4998.12 5014.71 5513.27 5527.94
0.332385
0.354434
0.355379
0.275668
-3925.167989
-3925.145939
-3925.144995
-3925.224705
2.673487D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE c1ccc(c(c1)NC(=O)c2cc3n(n2)[C@@H](C[C@@H](N3)c4ccco4)C(F)(F)F)Br C00918725
RHF
6-31G(d)
(6D,10F)
C1
454.025222
|X|Y|Z|
50.351749 20.149085 118.943598
49.416311
22
|36.858105|
|13.766046|36.858105|
|7.996797|13.790244|36.858105|
|6.943883|7.958474|13.783819|36.858105|
|7.897342|6.784395|7.850910|13.649705|36.858105|
|13.782195|7.905994|6.880903|7.982211|13.650480|36.858105|
|5.134571|4.529439|5.160927|7.894865|13.621291|7.756808|53.358707|
|4.342594|3.675069|3.885936|5.132852|7.671542|6.334044|19.098160|36.858105|
|4.514922|3.611879|3.590701|4.413429|6.479487|6.597846|11.367366|15.888960|73.516695|
|3.258619|2.912410|3.135418|3.997222|5.080295|4.255727|10.860095|12.751579|14.479353|36.858105|
|2.746974|2.452898|2.570610|3.106405|3.788026|3.430495|6.959171|7.373587|11.591191|13.522874|36.858105|
|2.376823|2.186723|2.328110|2.786590|3.222694|2.869244|5.727597|5.242014|8.056410|8.749114|13.938098|36.858105|
|2.467502|2.317586|2.537793|3.108984|3.509177|2.979664|6.419634|5.387837|7.647908|9.090239|8.703385|14.108300|53.358707|
|2.964751|2.767734|3.088161|3.975689|4.645494|3.716943|9.523727|7.809762|9.657310|14.679512|8.456329|8.553726|19.318123|53.358707|
|2.161742|2.081478|2.300613|2.758415|2.959110|2.526089|5.079342|3.934321|5.822553|5.474439|5.300173|7.635435|17.944770|10.644698|36.858105|
|2.144611|2.082248|2.315284|2.768978|2.925670|2.488030|4.947056|3.730992|5.539490|4.942438|4.638772|6.101736|12.524518|9.393994|17.576170|0.500000|
|1.879672|1.802948|1.953752|2.275834|2.440553|2.159915|4.030146|3.196059|4.991255|4.240501|4.603614|6.822663|10.650091|6.983329|12.399301|0.243713|36.858105|
|1.855028|1.753097|1.867384|2.158067|2.361562|2.138114|3.885579|3.209406|5.170684|4.274369|5.149424|7.948099|9.440590|6.394858|7.508723|0.178602|12.450416|36.858105|
|1.866351|1.766060|1.882120|2.173128|2.372826|2.147978|3.888666|3.190993|5.143605|4.180418|4.886280|6.951339|8.696050|6.249224|6.875885|0.189454|8.854331|17.475926|0.500000|
|2.034685|1.888949|1.993320|2.321373|2.614289|2.386311|4.391668|3.828472|6.233880|5.373410|7.586077|13.832231|10.965508|7.368405|6.565728|0.149056|7.911330|13.072303|0.250714|53.358707|
|1.632046|1.547217|1.632226|1.850031|2.003740|1.849184|3.196642|2.608306|4.330549|3.264801|3.879345|5.169639|6.187230|4.704488|4.923031|0.123431|7.595847|12.753111|0.253509|10.703016|36.858105|
|1.503378|1.428391|1.497904|1.677939|1.806048|1.685214|2.829051|2.288009|3.857666|2.764314|3.219268|3.985414|4.865780|3.920071|3.827031|0.101846|5.199879|7.356170|0.195597|7.358084|14.201815|36.858105|
|1.379463|1.314072|1.372041|1.522429|1.629150|1.532276|2.517275|2.020298|3.440213|2.385450|2.742907|3.274476|4.044095|3.354485|3.163245|0.083100|4.168826|5.142948|0.130472|5.792833|8.569914|13.227866|36.858105|
|1.413683|1.346451|1.408596|1.567697|1.679213|1.574378|2.605645|2.093549|3.550352|2.490095|2.872484|3.472011|4.282044|3.514638|3.355070|0.085005|4.555226|5.332820|0.124470|6.232995|8.786171|8.610700|14.232520|36.858105|
|1.561745|1.483516|1.561549|1.759524|1.897451|1.759311|2.998686|2.431046|4.062600|2.987585|3.507373|4.496766|5.463249|4.276016|4.318758|0.104834|6.441349|7.827196|0.160169|8.724938|14.152818|8.641574|8.627001|14.175782|73.516695|
|2.148653|2.108709|2.370188|2.839479|2.943693|2.477782|4.928921|3.599330|5.317366|4.607416|4.192450|5.248022|10.556035|8.785684|12.486138|0.251518|7.604630|4.949127|0.124987|6.284073|3.813033|3.089759|2.709130|2.934698|6.471947|36.858105|
|2.362468|2.358878|2.727592|3.340222|3.354143|2.725141|5.608580|3.825888|5.510933|4.632263|3.891237|4.461910|8.793839|9.090184|8.041466|0.209355|5.178396|3.893586|0.103820|5.130360|3.093057|2.614462|2.310354|2.452721|5.212373|14.494861|97.533100|
|1.887704|1.872014|2.092104|2.438206|2.476498|2.128871|3.975315|2.886655|4.409918|3.515801|3.325252|4.080172|7.218666|6.141388|8.203069|0.202828|6.959838|4.486861|0.114819|5.315966|3.711975|3.080189|2.746849|2.970457|6.398221|14.346228|20.180702|97.533100|
|2.147060|2.092233|2.326905|2.767280|2.902262|2.476415|4.824471|3.585996|5.377179|4.528935|4.224623|5.143164|9.256163|7.963307|8.070753|0.163398|6.454362|4.536934|0.109309|6.226723|3.659786|2.936409|2.655489|2.968834|6.586024|14.458578|20.095822|20.064818|97.533100|
|4.098013|4.612799|6.745777|9.994549|6.611569|4.571974|8.400569|4.326442|6.325155|3.863076|3.008310|2.858040|4.589712|5.834832|3.149531|0.089381|2.516446|2.295634|0.064220|3.259627|1.951180|1.758750|1.590500|1.641809|3.295090|3.408392|9.749300|6.589974|7.222057|2539.412838|
|17.719956|8.919710|5.669333|4.988993|5.641251|8.984078|5.670383|3.781290|7.310321|2.917632|2.542870|2.199642|3.051832|3.580539|1.971838|0.054228|1.743385|1.738181|0.048556|2.599584|1.545623|1.432816|1.321376|1.351604|2.636783|1.946973|4.740391|3.884017|4.398609|113.254493|0.500000|
|8.883394|17.730787|8.930211|5.656599|4.906867|5.627395|4.910708|3.051716|5.399743|2.502491|2.158429|1.946960|2.791019|3.260716|1.866975|0.051973|1.638301|1.595648|0.044662|2.324008|1.423119|1.322385|1.223492|1.251517|2.434058|1.895822|4.733802|3.838541|4.237878|130.799645|0.213807|0.500000|
|5.664212|8.905066|17.753368|8.972055|5.622903|4.959156|5.716699|3.275084|5.364467|2.767588|2.307631|2.134482|3.187562|3.802383|2.172889|0.061111|1.854850|1.758454|0.049260|2.520654|1.547455|1.425692|1.310901|1.344869|2.638803|2.269064|5.913178|4.576596|4.988237|224.647490|0.124226|0.214332|0.500000|
|8.939188|5.644032|4.965519|5.675310|8.941336|17.838136|9.644104|7.006024|15.434984|4.531396|3.757674|3.033881|4.147884|5.097046|2.533328|0.068710|2.195004|2.213657|0.061650|3.426542|1.917198|1.747001|1.587184|1.630171|3.239674|2.435520|5.883318|4.699683|5.518360|129.355644|0.216988|0.124050|0.107788|0.500000|
|4.271234|4.039369|4.848573|7.469659|9.300429|5.734414|26.004656|9.550959|10.883555|7.867493|4.974300|4.389775|7.247446|11.565197|4.292530|0.116961|3.251173|3.030192|0.084194|4.553468|2.457611|2.157462|1.910954|1.983032|4.087905|4.280770|11.597070|7.564388|9.167062|255.952782|0.097971|0.091683|0.115175|0.144159|0.500000|
|2.698265|2.369734|2.424120|2.858927|3.505853|3.339811|6.079268|6.435021|11.869933|8.542848|17.840206|8.662764|8.023773|7.913287|4.139290|0.103530|3.832668|4.429616|0.117677|8.728261|3.581868|3.063030|2.655990|2.764959|5.844975|3.417829|7.202297|6.358931|7.870750|91.242600|0.070786|0.058352|0.060303|0.104978|0.115740|0.500000|
|1.834002|1.758648|1.898802|2.199284|2.356273|2.099290|3.856208|3.058433|4.825785|3.981680|4.353973|6.171492|9.091970|6.357586|8.825165|0.174259|17.607204|8.940630|0.174598|9.879486|6.969065|4.757371|4.124606|4.852177|12.735612|7.314688|11.002833|15.275436|16.753503|82.224155|0.047395|0.044503|0.050124|0.059354|0.085729|0.102817|0.500000|
|1.741133|1.687094|1.831643|2.109110|2.221204|1.973185|3.584445|2.775006|4.377151|3.512498|3.701993|5.003384|7.767010|5.719510|8.875332|0.222481|17.622930|8.840779|0.212912|7.731757|6.961777|5.245048|4.243014|4.497024|10.514119|6.656028|10.756239|16.530595|12.174740|80.382632|0.044958|0.042879|0.048789|0.055275|0.080410|0.088415|0.302015|0.500000|
|1.977813|1.821464|1.897101|2.183757|2.474259|2.308622|4.079901|3.605173|6.115169|4.796492|7.021783|9.555531|8.107174|6.162796|4.942668|0.120138|5.742947|9.163192|0.211024|25.994500|7.271169|5.513640|4.370374|4.558273|10.587022|3.723312|7.138807|7.309080|8.360493|75.019557|0.052101|0.045931|0.048855|0.068522|0.084291|0.187978|0.150182|0.126759|0.500000|
|1.499010|1.424848|1.492502|1.668232|1.793508|1.676907|2.797541|2.255805|3.813487|2.697705|3.105885|3.754003|4.637153|3.812550|3.617978|0.100227|4.605464|6.377896|0.196931|6.558856|8.828485|17.790970|8.440080|5.858380|10.459974|2.900460|5.654982|6.491010|6.075603|59.370226|0.039720|0.036677|0.039476|0.048263|0.059134|0.082408|0.112790|0.131301|0.138863|0.500000|
|1.287644|1.229097|1.278566|1.407880|1.499920|1.419787|2.292131|1.828020|3.136015|2.118532|2.404371|2.788183|3.481669|2.960583|2.704922|0.072220|3.404451|4.036351|0.106667|4.724369|5.841233|8.435752|17.805820|8.828752|10.449844|2.364709|4.627104|5.428195|5.212958|49.868451|0.034400|0.031933|0.034029|0.040816|0.048139|0.065375|0.093418|0.097412|0.100078|0.192858|0.500000|
|1.351871|1.290112|1.346679|1.490505|1.590336|1.497266|2.446968|1.954326|3.330208|2.289661|2.608473|3.073738|3.836778|3.217648|2.985279|0.075402|3.892476|4.270068|0.101096|5.281520|6.040812|5.819884|8.618008|17.837754|16.510746|2.712329|5.147845|6.214863|6.315346|53.017169|0.035995|0.033418|0.035799|0.043011|0.051603|0.070293|0.119248|0.106719|0.107111|0.123138|0.195127|0.500000|
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