Version2.1
2021-01-17T09:40:18Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
08-Jan-2021
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3ccc(cc3)Cl)Nc4ccc5c(c4)[nH]c(=O)[nH]5 C02295345
RHF
6-31G(d)
(6D,7F)
c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3ccc(cc3)Cl)Nc4ccc5c(c4)[nH]c(=O)[nH]5
C01[X(C21H15Cl1N6O3S1)]
135
C1
518
Clc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2
Clc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2
Clc1ccc(cc1)[S](=O)(=O)Nc2nc3ccccc3nc2Nc4ccc5NC(=O)Nc5c4
InChIKey=LUGQWQBLRXPSJD-UHFFFAOYSA-N
InChI=1S/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29)
InChI=1/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29)/f/h23,26-28H
c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3ccc(cc3)Cl)Nc4ccc5c(c4)[nH]c(=O)[nH]5
C01[X(C21H15Cl1N6O3S1)]
135
C01
518
Clc1ccc(cc1)S(=O)(=O)Nc1nc2ccccc2nc1Nc1ccc2c(c1)[nH]c(=O)[nH]2
Cl[C]1[CH][CH][C]([CH][CH]1)S(=O)(=O)N[C]1=[N][C]2[CH][CH][CH][CH][C]2[N]=[C]1N[C]1[CH][CH][C]2[C]([CH]1)NC(=O)N2
Cl[C]1[CH][CH][C]([CH][CH]1)[S](=O)(=O)NC2=N[C]3[CH][CH][CH][CH][C]3N=C2N[C]4[CH][CH][C]5NC(=O)N[C]5[CH]4
InChIKey=LUGQWQBLRXPSJD-UHFFFAOYSA-N
InChI=1S/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29)
InChI=1/C21H15ClN6O3S/c22-12-5-8-14(9-6-12)32(30,31)28-20-19(24-15-3-1-2-4-16(15)25-20)23-13-7-10-17-18(11-13)27-21(29)26-17/h1-11H,(H,23,24)(H,25,28)(H2,26,27,29)/f/h23,26-28H
3343.9559720073
-2212.2204574
1-A
20643.5851
120
398
518
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.07086 0.08369 0.10989 0.11653 0.12631 0.15123 0.16235 0.18013 0.20606 0.22117 0.23274 0.23355 0.24349 0.25233 0.25500 0.26050 0.26551 0.26788 0.27264 0.27823 0.28922 0.29239 0.30409 0.31203 0.31716 0.32116 0.32344 0.32708 0.34969 0.36328 0.36399 0.37669 0.38855 0.40364 0.41073 0.41748 0.42452 0.42857 0.43006 0.43695 0.44049 0.44633 0.45130 0.47596 0.48145 0.48446 0.49108 0.50041 0.50409 0.52209 0.53156 0.53829 0.55507 0.56113 0.57366 0.57498 0.58539 0.59030 0.59163 0.61022 0.61380 0.62082 0.65083 0.66902 0.68264 0.68390 0.69166 0.69306 0.69897 0.70791 0.71849 0.72316 0.72495 0.73527 0.73887 0.74814 0.75275 0.76275 0.76957 0.77327 0.77967 0.78103 0.78397 0.79351 0.79533 0.80071 0.80174 0.80300 0.80745 0.80986 0.81297 0.81684 0.81795 0.82209 0.83617 0.84061 0.84711 0.84802 0.85420 0.86173 0.86220 0.86625 0.88301 0.88646 0.89431 0.89989 0.91442 0.91913 0.92320 0.92726 0.93256 0.93998 0.95594 0.97473 0.98016 0.98876 0.99932 1.00130 1.01233 1.02934 1.03525 1.04102 1.04403 1.04588 1.05384 1.05740 1.06388 1.07884 1.07956 1.08227 1.08683 1.08914 1.09666 1.10343 1.10474 1.10794 1.11462 1.11960 1.12271 1.12682 1.13429 1.14107 1.14392 1.14777 1.15563 1.15750 1.16624 1.17334 1.17954 1.18464 1.18715 1.19742 1.19934 1.20731 1.21868 1.22074 1.22299 1.22954 1.24438 1.24996 1.25423 1.25913 1.26684 1.27932 1.28538 1.29720 1.30794 1.32349 1.32905 1.33551 1.33887 1.34745 1.35281 1.36253 1.38051 1.38401 1.38850 1.40502 1.40758 1.41784 1.42505 1.42874 1.44361 1.45598 1.46546 1.46942 1.48374 1.48520 1.49689 1.50390 1.51998 1.53590 1.54355 1.55107 1.55441 1.55746 1.56872 1.58239 1.59348 1.61011 1.62191 1.62612 1.63390 1.63847 1.65621 1.66280 1.67338 1.67688 1.68207 1.68932 1.69593 1.70383 1.71278 1.71856 1.72143 1.72984 1.73899 1.74271 1.74655 1.74858 1.76013 1.76968 1.77251 1.80021 1.81003 1.83208 1.84589 1.87539 1.87856 1.91519 1.96397 1.96858 1.97477 1.98621 2.00048 2.00293 2.03619 2.04742 2.05244 2.06386 2.06910 2.07933 2.08709 2.09676 2.09986 2.10865 2.11321 2.11938 2.12530 2.13521 2.14062 2.14754 2.15603 2.15950 2.16663 2.16860 2.17014 2.17734 2.18137 2.21036 2.21357 2.22927 2.24134 2.25981 2.26196 2.26663 2.27402 2.29795 2.30492 2.31464 2.31828 2.32774 2.34015 2.34815 2.38074 2.38441 2.39934 2.40592 2.41399 2.42182 2.42782 2.43315 2.43746 2.44249 2.45214 2.45449 2.46385 2.48080 2.49507 2.49908 2.51166 2.52630 2.53359 2.55476 2.55932 2.56804 2.57931 2.58878 2.59758 2.60475 2.60822 2.61059 2.63723 2.64126 2.64389 2.66294 2.67285 2.68184 2.69542 2.72154 2.74717 2.76363 2.76835 2.78603 2.79305 2.80125 2.83825 2.84518 2.87163 2.88400 2.90514 2.91991 2.93120 2.93548 2.95284 2.95579 2.96963 2.98162 2.98983 3.00272 3.01445 3.02782 3.04047 3.05394 3.05901 3.07106 3.08256 3.08866 3.09019 3.09965 3.10320 3.10662 3.11310 3.13057 3.14627 3.15560 3.20118 3.23079 3.23753 3.25466 3.27364 3.28284 3.33333 3.34845 3.38747 3.39733 3.40312 3.44306 3.51515 3.59522 3.60277 3.65856 3.73700 3.85778 3.87878 3.93722 4.17712 4.43010 4.44530 4.45456 4.46803 4.47416 4.49942 4.51312 4.51648 4.51745 4.53776 4.54294 4.54847 4.55705 4.57765 4.60461 4.64455 4.64858 4.69383 4.72277 4.72500 4.79348 4.80373 4.84684 4.87125 4.89856 4.98389 5.07408 5.12935 5.15916 5.22539 5.31571
9.90187
1.5559 0.2705 4.4965
4.7657
|XX|YY|ZZ|XY|XZ|YZ|
-238.9384 -180.6607 -204.9818 12.5415 -0.1499 -16.2283
|XX|YY|ZZ|XY|XZ|YZ|
-30.7448 27.5330 3.2118 12.5415 -0.1499 -16.2283
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
482.9021 64.1420 33.2483 -11.1757 -23.4643 68.3937 -100.7663 -16.4456 46.9804 11.3613
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-26813.5567 -4177.2908 -2019.3494 508.2486 -727.8762 40.6398 -55.7384 70.6602 -71.7825 -3982.7725 -3608.5425 -1130.2519 -380.9581 -13.9238 93.0313
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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
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8.5151 16.9303 22.2203 31.9815 40.2686 47.8753 68.7203 85.0638 104.5055 110.4804 135.8439 160.4209 167.8968 192.9740 229.7315 271.9855 275.9224 286.8673 297.5571 312.7253 325.3001 329.5010 369.8440 375.7887 403.2569 413.7128 432.0732 444.4261 455.5040 463.0377 482.5308 491.5089 516.9715 527.3663 533.6676 538.9113 553.2241 575.1194 596.3998 599.8002 611.4692 620.8233 645.3164 658.9571 671.7049 683.4090 689.2262 700.8139 721.6221 772.0168 787.6517 803.8877 815.7035 818.8960 832.2742 838.5561 853.1326 862.8520 875.3000 898.3431 919.4694 940.9211 941.6591 947.0663 972.0343 977.0662 981.5482 1027.6549 1036.1390 1045.4386 1053.9090 1087.8255 1091.6324 1096.3289 1112.0966 1113.8782 1115.2895 1122.4936 1188.0912 1198.0390 1207.5137 1211.4120 1224.7393 1234.8033 1252.6579 1268.6391 1290.0942 1297.6624 1300.7892 1306.8975 1319.5892 1334.5910 1378.5402 1381.7386 1398.9910 1416.4002 1447.4834 1462.5365 1467.8230 1481.2176 1483.4696 1498.6272 1551.4633 1561.7496 1600.0902 1622.1759 1636.7133 1642.4727 1660.7049 1674.3927 1692.8945 1703.4432 1768.0382 1790.9400 1806.6311 1817.6016 1822.6626 1842.9633 1861.1751 2009.9361 3361.9809 3367.1081 3381.6457 3386.8660 3396.9348 3401.3804 3402.5778 3403.2835 3407.2876 3417.5718 3436.1072 3799.3050 3810.8558 3916.3698 3919.0353
10.0593 6.3824 6.7839 6.8304 5.5798 5.0017 6.8467 8.0932 8.8318 7.3929 6.7814 8.6504 10.8682 7.2842 7.0121 9.8316 8.8059 6.3209 9.1500 7.1832 6.5616 7.1480 4.8892 2.6140 1.5186 4.4287 2.4548 2.8413 2.9774 4.3315 3.6006 4.4997 7.5601 1.4090 5.4144 4.7425 3.6539 7.9837 4.1468 4.3910 3.2084 3.4949 5.4205 8.6175 6.1140 4.9021 6.9791 2.1344 5.6328 7.0516 4.1262 5.0114 4.5592 5.9721 6.8526 4.4999 11.0421 1.2965 5.1724 3.7690 1.6755 1.4519 3.3834 1.3411 5.0449 1.5573 1.5584 5.4307 1.5555 3.7857 3.2945 3.2771 1.3391 1.3441 1.9622 2.3418 1.9192 1.3191 4.0038 2.5665 2.7305 2.3948 1.8557 1.7816 2.5061 4.1477 3.4243 3.1167 2.2720 1.3640 1.6506 1.9694 2.5776 1.5304 2.1852 4.1727 1.2977 2.3740 4.1378 3.2067 7.8247 2.1215 2.6199 2.3032 2.0279 2.4041 3.0359 3.1362 2.1462 3.1340 2.3093 3.3956 6.6757 5.1939 7.6455 5.9924 5.6441 6.8189 10.5465 8.9096 1.0904 1.0881 1.0914 1.0956 1.0957 1.0982 1.0907 1.0939 1.0927 1.0966 1.0950 1.0768 1.0761 1.0812 1.0818
0.0004 0.0011 0.0020 0.0041 0.0053 0.0068 0.0191 0.0345 0.0568 0.0532 0.0737 0.1312 0.1805 0.1598 0.2180 0.4285 0.3950 0.3065 0.4773 0.4139 0.4091 0.4572 0.3940 0.2175 0.1455 0.4466 0.2700 0.3306 0.3640 0.5472 0.4939 0.6405 1.1904 0.2309 0.9085 0.8115 0.6589 1.5559 0.8690 0.9307 0.7068 0.7936 1.3300 2.2047 1.6253 1.3490 1.9533 0.6176 1.7282 2.4762 1.5082 1.9081 1.7873 2.3596 2.7967 1.8643 4.7352 0.5687 2.3348 1.7921 0.8346 0.7573 1.7676 0.7087 2.8085 0.8759 0.8846 3.3791 0.9839 2.4378 2.1560 2.2849 0.9402 0.9518 1.4298 1.7119 1.4065 0.9792 3.3298 2.1704 2.3457 2.0706 1.6400 1.6005 2.3169 3.9330 3.3578 3.0922 2.2650 1.3726 1.6935 2.0667 2.8860 1.7215 2.5199 4.9321 1.6019 2.9919 5.2525 4.1452 10.1456 2.8072 3.7155 3.3099 3.0590 3.7274 4.7917 4.9849 3.4874 5.1768 3.8994 5.8052 12.2950 9.8153 14.7026 11.6640 11.0473 13.6458 21.5244 21.2066 7.2612 7.2685 7.3533 7.4045 7.4491 7.4858 7.4401 7.4650 7.4740 7.5466 7.6173 9.1575 9.2077 9.7703 9.7895
0.3291 0.2537 0.2645 0.3345 0.1644 0.1093 0.6966 1.0811 1.3262 0.8393 3.7643 1.5294 2.4744 3.4847 1.3491 1.8314 0.4665 2.4035 2.9983 1.5430 2.0181 2.9095 8.9785 42.0661 6.1342 9.2438 38.6923 12.3941 0.2476 3.9601 5.6078 14.4872 47.4547 201.8121 35.3630 24.3569 0.2937 5.1221 31.3734 62.1958 70.3217 1.3961 67.8604 39.4237 64.0059 63.3689 14.3781 119.4086 40.9191 22.0390 20.1135 12.9415 7.0689 9.3874 73.5954 17.3298 37.7413 64.0887 4.3670 29.4731 28.2365 24.3712 1.9865 23.6088 348.0757 25.7786 2.6451 16.9288 2.1349 5.4800 11.7476 86.5933 1.6674 0.3526 8.1509 11.8524 1.4459 0.0256 79.1650 64.8352 136.8206 19.0073 22.0697 7.6141 17.4343 230.9850 21.3794 12.1873 197.6205 16.1751 24.8028 49.8416 12.9206 30.5944 2.0469 162.6342 8.2712 26.0928 97.3371 52.1675 164.9153 66.6134 24.7323 113.6202 74.9865 133.8327 107.2772 303.8996 43.9203 371.0374 156.3022 16.5095 12.1436 81.6249 19.1577 6.1057 59.8859 46.6688 58.1402 1373.1692 15.3843 1.8507 16.2354 13.5498 19.8408 17.7588 0.6225 3.3882 1.1058 0.7657 1.0387 121.9176 37.6977 120.4357 98.8284
1.2058 2.7767 11.1570 6.3874 4.5715 6.0836 2.6401 1.6426 0.3091 2.4378 2.2415 0.8893 0.8330 0.8349 0.8732 3.6913 2.8894 1.2359 1.5602 1.3854 2.0182 1.3631 1.5490 4.1247 1.5695 2.4880 5.6137 0.9114 0.1863 1.4481 2.4368 2.2198 0.8547 0.4609 7.8889 0.7254 0.3603 3.7016 2.8361 6.2813 3.6828 0.1822 9.4136 0.2990 3.4166 1.5563 4.1464 10.1945 1.8502 11.6706 0.3082 2.1202 1.2301 23.8774 7.0912 12.6486 0.3301 1.6052 1.1816 5.6594 6.6791 2.1674 8.3426 1.0088 11.7249 2.6297 3.4488 1.2572 7.8261 22.6315 1.4523 11.8466 0.0503 0.7287 0.6996 2.7477 11.5352 0.0761 9.2953 4.7847 18.5451 12.3671 0.4353 9.6335 12.0283 14.8301 3.1002 8.5871 1.3788 1.3680 33.9126 9.6177 3.1966 6.7020 28.9360 168.9577 0.8914 9.8678 41.0008 23.8310 19.5526 27.3321 0.2380 52.2100 153.6498 123.5713 29.3212 74.8483 0.2641 20.5846 100.0991 139.3298 3.5736 58.0114 27.5017 85.9248 11.4485 82.3110 72.8903 2.5193 58.3758 55.3320 151.1151 136.3738 31.7288 265.0466 41.1370 59.9851 56.6130 99.6938 62.3042 62.2410 103.7827 59.8925 134.8683
0.7489 0.7420 0.7084 0.7406 0.7496 0.7273 0.7495 0.7149 0.6635 0.7500 0.5288 0.2096 0.7494 0.1432 0.4251 0.5821 0.5085 0.2520 0.3731 0.6828 0.3920 0.0793 0.5434 0.7388 0.6829 0.7387 0.6494 0.7416 0.2712 0.4835 0.6402 0.5428 0.7486 0.7487 0.7258 0.5089 0.5814 0.2757 0.5964 0.6149 0.7404 0.3984 0.4707 0.6531 0.7063 0.5095 0.7487 0.7499 0.5726 0.1075 0.4814 0.7258 0.7425 0.0477 0.1487 0.1737 0.6147 0.7435 0.3157 0.2002 0.0889 0.5914 0.1279 0.6482 0.2430 0.3097 0.7035 0.5563 0.1909 0.1061 0.2920 0.0980 0.7475 0.7494 0.0734 0.2217 0.1294 0.2452 0.1944 0.3406 0.0366 0.2362 0.7381 0.6100 0.1730 0.1666 0.2164 0.1454 0.3381 0.7427 0.2445 0.0745 0.5727 0.5567 0.2933 0.2248 0.3018 0.3402 0.1551 0.3457 0.3558 0.2127 0.3097 0.2449 0.1579 0.1238 0.6819 0.4505 0.6410 0.3094 0.3189 0.2420 0.7482 0.5236 0.1649 0.7404 0.5652 0.4751 0.6961 0.5713 0.5682 0.7494 0.5444 0.2229 0.7161 0.1161 0.6070 0.3035 0.4523 0.1536 0.1600 0.2096 0.1084 0.3410 0.2112
0.8564 0.8519 0.8293 0.8510 0.8569 0.8421 0.8568 0.8338 0.7977 0.8571 0.6918 0.3466 0.8568 0.2505 0.5966 0.7358 0.6742 0.4026 0.5435 0.8115 0.5632 0.1469 0.7042 0.8498 0.8116 0.8497 0.7874 0.8516 0.4267 0.6519 0.7807 0.7037 0.8562 0.8563 0.8411 0.6745 0.7353 0.4322 0.7472 0.7615 0.8508 0.5698 0.6401 0.7902 0.8279 0.6751 0.8563 0.8571 0.7282 0.1942 0.6499 0.8411 0.8522 0.0910 0.2589 0.2959 0.7614 0.8529 0.4799 0.3336 0.1633 0.7433 0.2268 0.7866 0.3910 0.4729 0.8260 0.7149 0.3206 0.1919 0.4521 0.1785 0.8555 0.8567 0.1368 0.3630 0.2292 0.3939 0.3255 0.5081 0.0707 0.3822 0.8493 0.7578 0.2950 0.2856 0.3558 0.2539 0.5053 0.8524 0.3929 0.1387 0.7283 0.7153 0.4535 0.3671 0.4636 0.5077 0.2686 0.5138 0.5249 0.3507 0.4729 0.3935 0.2727 0.2204 0.8109 0.6212 0.7812 0.4726 0.4836 0.3897 0.8560 0.6873 0.2831 0.8508 0.7222 0.6441 0.8208 0.7271 0.7246 0.8567 0.7050 0.3646 0.8346 0.2080 0.7554 0.4657 0.6228 0.2663 0.2758 0.3466 0.1956 0.5086 0.3487
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 6 6 6 6 7 6 6 7 7 16 8 8 6 6 6 6 6 6 17 7 6 6 6 6 6 6 7 1 6 8 7 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 14.00307 12.00000 12.00000 14.00307 14.00307 31.97207 15.99491 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 34.96885 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 12.00000 15.99491 14.00307 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
8609.8166 33114.2590 36481.0238
0.99999 0.00299 -0.00415 -0.00305 0.99987 -0.01585 0.00411 0.01586 0.99987
1
0.01006 0.00262 0.00237
0.20961 0.05450 0.04947
12.25 24.36 31.97 46.01 57.94 68.88 98.87 122.39 150.36 158.96 195.45 230.81 241.57 277.65 330.53 391.33 396.99 412.74 428.12 449.94 468.03 474.08 532.12 540.68 580.20 595.24 621.66 639.43 655.37 666.21 694.25 707.17 743.81 758.76 767.83 775.37 795.97 827.47 858.09 862.98 879.77 893.23 928.47 948.09 966.43 983.27 991.64 1008.31 1038.25 1110.76 1133.26 1156.62 1173.62 1178.21 1197.46 1206.50 1227.47 1241.45 1259.36 1292.52 1322.91 1353.78 1354.84 1362.62 1398.54 1405.78 1412.23 1478.57 1490.77 1504.15 1516.34 1565.14 1570.62 1577.37 1600.06 1602.62 1604.65 1615.02 1709.40 1723.71 1737.34 1742.95 1762.13 1776.61 1802.30 1825.29 1856.16 1867.05 1871.55 1880.33 1898.59 1920.18 1983.41 1988.01 2012.84 2037.88 2082.61 2104.26 2111.87 2131.14 2134.38 2156.19 2232.21 2247.01 2302.17 2333.95 2354.87 2363.15 2389.38 2409.08 2435.70 2450.87 2543.81 2576.76 2599.34 2615.12 2622.40 2651.61 2677.82 2891.85 4837.14 4844.52 4865.43 4872.94 4887.43 4893.83 4895.55 4896.57 4902.33 4917.12 4943.79 5466.35 5482.97 5634.78 5638.62
0.368989
0.393170
0.394115
0.310370
-2211.851468
-2211.827287
-2211.826343
-2211.910088
2.808821D-04
MUNgauss
RevisionA2.0
retrievium
17-Jan-2021
DUDE c1ccc2c(c1)nc(c(n2)NS(=O)(=O)c3ccc(cc3)Cl)Nc4ccc5c(c4)[nH]c(=O)[nH]5 C02295345
RHF
6-31G(d)
(6D,10F)
C1
466.061488
|X|Y|Z|
125.620984 57.962423 38.772363
65.600981
28
|36.858105|
|13.517619|36.858105|
|7.910833|13.951856|36.858105|
|6.859010|7.944226|13.542941|36.858105|
|7.941154|6.854675|7.856933|13.654192|36.858105|
|13.952046|7.909251|6.821240|7.860538|13.535828|36.858105|
|5.229493|4.593914|5.177729|7.939279|13.926417|7.936446|53.358707|
|4.079718|3.898005|4.655028|7.090662|8.388822|5.360171|20.361729|36.858105|
|3.908710|4.086907|5.367738|8.415932|7.135189|4.673299|10.917986|13.057923|36.858105|
|4.594502|5.226599|7.927111|13.914518|7.949550|5.180531|9.328310|7.978483|14.999398|53.358707|
|3.046199|3.207004|4.029973|5.338731|4.687770|3.482108|7.195200|7.826067|13.632939|11.156695|53.358707|
|2.654879|2.901997|3.643348|4.324526|3.618707|2.872399|5.096225|4.737002|6.987885|8.526209|15.542849|388.023441|
|2.250722|2.399158|2.877011|3.340193|2.974177|2.441572|4.324906|3.969963|5.074691|5.964393|10.762441|94.705785|73.516695|
|2.759989|3.091891|3.929179|4.464275|3.613558|2.915417|4.848876|4.251954|6.075610|8.501232|10.135308|95.182186|13.681105|73.516695|
|2.616008|2.926415|3.684931|4.141048|3.383332|2.754163|4.576167|4.019370|5.592675|7.749178|9.574165|76.823105|12.982062|13.039019|36.858105|
|2.322877|2.533494|3.057267|3.411217|2.946958|2.457913|4.093681|3.564507|4.513871|5.916493|7.658788|49.769833|11.378324|8.813935|13.733064|36.858105|
|2.198008|2.408356|2.844397|3.048372|2.655495|2.281407|3.612357|3.014036|3.634583|4.977057|5.612944|33.790571|7.820856|6.815360|7.966609|13.792477|36.858105|
|2.299356|2.584316|3.063107|3.141708|2.669722|2.326933|3.504189|2.837747|3.434685|4.996919|4.997844|30.098726|6.592990|6.593151|6.958366|7.986573|13.745842|36.858105|
|2.575261|2.995383|3.678310|3.666666|2.970862|2.566153|3.780978|3.041468|3.826789|5.927240|5.407957|33.745467|6.845580|7.868704|7.972743|6.847330|7.881847|13.775014|36.858105|
|2.783584|3.247718|4.178664|4.358109|3.399126|2.826639|4.346679|3.612634|4.903180|7.752950|7.167625|49.661287|8.872879|11.555306|13.764286|7.888454|6.839790|7.980407|13.761887|36.858105|
|2.050567|2.281914|2.591621|2.581988|2.262903|2.042944|2.957178|2.324397|2.675742|3.879220|3.777645|21.715450|4.961596|4.959512|4.256722|4.784555|7.058340|10.963626|7.059746|4.780833|448.794386|
|3.202277|3.041201|3.475607|4.675296|5.326968|4.022940|11.104160|13.682773|7.829633|7.187694|9.511463|30.969694|7.133624|6.678798|3.625903|3.393569|2.853127|2.603229|2.696523|3.140597|17.340830|53.358707|
|2.982156|2.731431|2.971601|3.782692|4.540723|3.766775|9.169077|7.743561|5.063795|5.358419|6.262376|23.457395|5.599905|5.266162|2.861463|2.745464|2.395700|2.210260|2.264604|2.554391|15.213046|18.247244|36.858105|
|2.616462|2.405754|2.577855|3.155805|3.677373|3.201391|6.742246|5.419853|4.012404|4.447354|5.194015|20.514640|5.028311|4.547349|2.612651|2.600071|2.315702|2.116860|2.119559|2.332223|14.826774|10.690287|13.783440|36.858105|
|2.358051|2.145385|2.242608|2.653604|3.086909|2.831884|5.334940|4.013712|3.143239|3.649294|4.082605|17.017388|4.210304|3.865600|2.192845|2.188610|1.988289|1.838568|1.838141|1.993781|13.145796|6.980567|7.866917|13.642820|36.858105|
|2.374242|2.131308|2.196818|2.575621|3.037126|2.856875|5.181030|3.748992|2.944725|3.477673|3.768465|15.949170|3.920598|3.715757|2.029060|1.990190|1.810170|1.695981|1.717278|1.869424|12.164933|6.214014|6.919923|8.044516|13.915600|36.858105|
|2.644580|2.353461|2.431204|2.892065|3.484282|3.248331|6.097240|4.328416|3.301836|3.874042|4.130095|17.244258|4.178409|4.084740|2.141678|2.054877|1.848911|1.744310|1.793608|1.980591|12.383772|7.070926|8.053415|6.961157|7.917848|13.625812|36.858105|
|3.000862|2.691152|2.853704|3.542436|4.346734|3.799976|8.310985|6.128433|4.299884|4.822171|5.238015|20.777983|4.947842|4.887199|2.512337|2.370996|2.093227|1.967228|2.041891|2.298273|13.703195|10.660202|13.635380|7.885266|6.752052|7.876231|13.909679|36.858105|
|2.454536|2.176749|2.206422|2.546709|3.020974|2.934473|4.952043|3.440669|2.771599|3.364618|3.486658|15.116001|3.670392|3.658573|1.888622|1.806512|1.641925|1.564642|1.614823|1.771280|11.228716|5.252783|5.128409|4.650871|5.393691|8.548404|13.746941|7.573881|53.358707|
|2.495958|2.211194|2.228273|2.549448|3.011003|2.958843|4.812666|3.310686|2.716960|3.343529|3.400607|14.923210|3.602682|3.672683|1.852908|1.754870|1.594584|1.529624|1.591067|1.750830|10.973982|4.881479|4.478374|3.917828|4.275637|5.961177|8.912050|6.552135|26.098310|0.500000|
|2.163038|1.929892|1.942573|2.201902|2.564590|2.527741|4.093600|2.868152|2.373710|2.915840|3.032778|13.399187|3.287172|3.225091|1.705081|1.653419|1.519740|1.447241|1.479651|1.602729|10.509594|4.368347|4.151458|4.154429|5.255373|8.363704|8.361844|5.258901|18.854663|0.254808|36.858105|
|1.980865|1.774280|1.770649|1.972144|2.264883|2.267267|3.509113|2.454507|2.085279|2.602815|2.678038|12.071771|2.967315|2.931465|1.546234|1.500194|1.388555|1.329298|1.359472|1.464182|9.728381|3.651544|3.300627|3.301445|4.010353|5.545863|5.547167|4.015964|11.246529|0.201596|15.945908|73.516695|
|2.133511|1.914377|1.943318|2.220036|2.579867|2.504336|4.189937|2.984381|2.446423|2.969205|3.150995|13.780545|3.401740|3.257482|1.769656|1.738122|1.599497|1.510465|1.529043|1.649374|10.973944|4.688730|4.631686|5.115062|7.536205|13.713255|8.537394|5.379265|11.895350|0.169158|13.875653|14.691738|53.358707|
|1.961112|1.770474|1.792057|2.024173|2.321008|2.267649|3.697535|2.647130|2.215204|2.712511|2.879169|12.766003|3.168764|3.011188|1.658936|1.643564|1.524722|1.439507|1.448062|1.549221|10.545101|4.114484|3.899814|4.459028|6.504309|8.895159|5.955855|4.264234|8.288646|0.131088|9.183862|12.901315|26.104367|0.500000|
|17.722569|8.849055|5.646513|4.945229|5.641118|8.992154|5.742550|3.385731|3.213804|4.966255|3.545245|16.422752|3.551521|4.261861|2.285579|2.062190|1.973601|2.065803|2.285046|2.426362|15.092461|3.786043|2.665842|2.386301|2.200844|2.237653|2.469456|2.721507|3.185787|0.066390|2.090973|3.446060|2.788330|0.052650|0.500000|
|8.847843|17.723179|8.991739|5.642551|4.943023|5.645662|4.965797|3.206297|3.389744|5.739016|3.790696|18.550761|3.888002|4.983851|2.672542|2.334870|2.257628|2.459402|2.855491|3.017029|17.826491|3.540239|2.366694|2.120409|1.917320|1.908314|2.086209|2.341805|2.661918|0.055323|1.755123|2.898749|2.364264|0.044959|0.214312|0.500000|
|5.612950|8.922762|17.738633|8.905916|5.624554|4.926980|5.717791|4.032508|4.912819|9.918086|5.365167|27.174280|5.280233|7.561150|4.010155|3.238862|3.040102|3.377521|4.259540|4.865518|22.683611|4.268499|2.667904|2.346643|2.049448|1.997916|2.189593|2.546619|2.719371|0.056036|1.774813|2.893313|2.421191|0.045850|0.123753|0.214457|0.500000|
|8.916195|5.610704|4.926919|5.627553|8.910759|17.737419|9.944027|4.915714|4.049196|5.722967|4.277058|18.386978|4.012221|4.607720|2.461993|2.243609|2.089102|2.105647|2.277422|2.482915|15.028471|5.360262|3.928973|3.373711|3.060087|3.151997|3.604471|4.099585|4.471041|0.091746|2.821639|4.479075|3.780336|0.069413|0.214261|0.123701|0.107117|0.500000|
|2.783556|2.855655|3.447724|4.446781|4.191081|3.212417|6.771666|7.383037|9.322702|8.216714|25.899031|61.266130|14.099394|10.993251|5.441572|4.763363|3.595915|3.166716|3.333546|4.201831|19.885201|10.889422|5.153207|4.190585|3.253956|2.999623|3.305746|4.256420|3.750884|0.074269|2.381370|3.711214|3.377322|0.062622|0.067172|0.069506|0.092633|0.082824|0.500000|
|2.179580|2.327360|2.759187|3.130853|2.799358|2.339788|4.014104|3.557073|4.335606|5.359016|7.762202|47.527855|12.908683|8.131992|8.907454|17.753627|8.926849|5.664869|4.941763|5.629770|31.644640|4.843840|2.881573|2.762217|2.311292|2.080237|2.131243|2.456235|2.533717|0.049938|1.708127|2.746173|2.461286|0.047551|0.054072|0.059414|0.079416|0.060205|0.142958|0.500000|
|2.005105|2.162194|2.494304|2.668124|2.391081|2.086249|3.293389|2.723041|3.152769|4.232945|4.832780|27.875220|6.828108|5.716360|5.652778|8.909934|17.758295|8.913596|5.628675|4.938045|53.966483|3.598008|2.267797|2.237869|1.939630|1.754373|1.769582|1.978680|2.142839|0.042285|1.470681|2.394109|2.119618|0.041504|0.050552|0.056586|0.072925|0.053775|0.089120|0.214231|0.500000|
|2.586712|3.067613|3.701370|3.497288|2.834088|2.511208|3.527992|2.759987|3.381462|5.362662|4.607022|27.833487|5.749476|6.882150|5.657219|4.941970|5.628076|8.925352|17.758543|8.903834|53.966125|3.311844|2.080945|1.949061|1.711178|1.612604|1.686725|1.904254|2.086799|0.042145|1.408477|2.313030|1.970440|0.038149|0.064280|0.083332|0.122537|0.061715|0.080383|0.107390|0.124111|0.500000|
|3.007239|3.615571|4.809873|4.830374|3.613249|3.004580|4.478932|3.654507|5.022279|8.576501|6.945692|47.447542|8.226499|13.353862|8.939991|5.635085|4.939713|5.660277|8.899013|17.779661|31.604435|4.217846|2.530742|2.271705|1.954037|1.858113|1.994875|2.323425|2.446936|0.049796|1.615408|2.629688|2.239527|0.042751|0.072207|0.093490|0.164906|0.072252|0.113718|0.124192|0.107354|0.213515|0.500000|
|2.892471|2.808148|3.231714|4.221596|4.523133|3.506527|8.427494|9.509428|7.275035|6.756837|10.322915|33.135609|7.897627|6.730425|3.952203|3.838314|3.169060|2.806467|2.842167|3.297344|18.500626|25.968092|9.402377|7.529334|4.874512|4.113138|4.361891|5.849389|4.553063|0.085989|2.894305|4.360855|4.310906|0.079065|0.070384|0.067666|0.082978|0.094480|0.247403|0.115350|0.082104|0.070082|0.087813|0.500000|
|2.516800|2.355297|2.550290|3.106157|3.503961|3.023489|6.203962|5.165900|4.033950|4.467730|5.378247|21.287756|5.261678|4.599007|2.780613|2.839926|2.533984|2.279278|2.243741|2.449110|15.931365|9.826428|8.943242|17.712036|8.914663|5.700433|4.997326|5.625287|5.015971|0.089152|3.400489|4.999299|5.590766|0.104648|0.063611|0.057927|0.065188|0.086595|0.118957|0.084853|0.068670|0.056799|0.065125|0.225914|0.500000|
|2.143877|1.965451|2.044824|2.376130|2.709603|2.521038|4.509031|3.391201|2.768609|3.272034|3.650973|15.605911|3.897114|3.535806|2.050282|2.078179|1.912713|1.764865|1.745130|1.868815|12.770693|5.667936|5.614605|8.855075|17.728912|8.908250|5.619548|4.889848|5.939303|0.099220|4.565656|6.532285|9.005071|0.181539|0.056091|0.049288|0.052371|0.075214|0.079979|0.061146|0.052430|0.045206|0.050531|0.115039|0.214689|0.500000|
|3.216992|2.890788|3.078781|3.847221|4.726611|4.086939|8.815077|6.370246|4.582613|5.198318|5.453074|21.782672|5.097704|5.276130|2.574056|2.373987|2.084526|1.978260|2.085607|2.376735|13.701649|9.748511|8.851460|5.621886|4.891849|5.605254|8.904968|17.755439|9.060929|0.183423|4.576985|6.554616|5.935917|0.099142|0.080303|0.069449|0.075917|0.120379|0.122271|0.067599|0.054190|0.054248|0.067874|0.146914|0.123860|0.106501|0.500000|
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