Version2.4 2021-05-21T05:23:54Z 10.1021/jm300687e Gaussian16 RevisionB.01 SBUNGAY 04-Nov-2020 #N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2) DUDE C[C@@H](C(=O)N1CC(=O)Nc2c1cccc2)Sc3nnc(s3)Nc4cccc(c4)Br C16543354 RHF 6-31G(d) (6D,7F) C[C@@H](C(=O)N1CC(=O)Nc2c1cccc2)Sc3nnc(s3)Nc4cccc(c4)Br C01[X(C19H16Br1N5O2S2)] 129 C1 490 O=C1Nc2ccccc2N(C1)C(=O)[C@@H](Sc1nnc(s1)Nc1cccc(c1)Br)C O=C1Nc2ccccc2N(C1)C(=O)[C@@H](Sc1nnc(s1)Nc1cccc(c1)Br)C C[C@H](Sc1sc(Nc2cccc(Br)c2)nn1)C(=O)N3CC(=O)Nc4ccccc34 InChIKey=GMJDIVUZVPXCSU-NSHDSACASA-N InChI=1S/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1 InChI=1/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1/f/h21-22H C[C@@H](C(=O)N1CC(=O)Nc2c1cccc2)Sc3nnc(s3)Nc4cccc(c4)Br C01[X(C19H16Br1N5O2S2)] 129 C01 490 O=C1Nc2ccccc2N(C1)C(=O)[C@@H](Sc1nnc(s1)Nc1cccc(c1)Br)C O=C1N[C]2[CH][CH][CH][CH][C]2N(C1)C(=O)[C@@H](SC1=N[N][C](S1)N[C]1[CH][CH][CH][C]([CH]1)Br)C C[C@H](SC1=N[N][C](N[C]2[CH][CH][CH][C](Br)[CH]2)S1)C(=O)N3CC(=O)N[C]4[CH][CH][CH][CH][C]34 InChIKey=GMJDIVUZVPXCSU-NSHDSACASA-N InChI=1S/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1 InChI=1/C19H16BrN5O2S2/c1-11(17(27)25-10-16(26)22-14-7-2-3-8-15(14)25)28-19-24-23-18(29-19)21-13-6-4-5-12(20)9-13/h2-9,11H,10H2,1H3,(H,21,23)(H,22,26)/t11-/m0/s1/f/h21-22H 3279.2980520092 -4515.6861762 1-A 26004.8486 124 366 490 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| -490.06022 -92.00229 -91.97397 -64.47171 -58.61118 -58.60934 -58.60922 -20.54889 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-0.41358 -0.40728 -0.40533 -0.34819 -0.33884 -0.33768 -0.31594 -0.30300 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 0.11144 0.11856 0.12191 0.12550 0.13141 0.15147 0.16552 0.17357 0.19299 0.19512 0.21278 0.22000 0.22298 0.23033 0.23706 0.24261 0.26797 0.26903 0.27665 0.28115 0.29590 0.30436 0.30888 0.31063 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1.20067 1.20591 1.21285 1.21803 1.22621 1.22924 1.24219 1.24680 1.25818 1.25872 1.26513 1.27393 1.27749 1.29399 1.30108 1.30450 1.31729 1.33423 1.33528 1.34226 1.35057 1.36485 1.36775 1.37793 1.39067 1.40395 1.42038 1.42310 1.43384 1.44650 1.46220 1.47146 1.48315 1.48419 1.49994 1.51210 1.51630 1.55124 1.56709 1.58381 1.59415 1.60006 1.63456 1.64796 1.65133 1.66242 1.66533 1.67085 1.67144 1.68045 1.69818 1.71293 1.71467 1.72310 1.73050 1.74651 1.75338 1.75478 1.75947 1.77394 1.80212 1.82384 1.83972 1.84248 1.84766 1.86035 1.87231 1.88329 1.89470 1.90368 1.93713 1.95455 1.96364 1.97470 1.99083 1.99752 2.02169 2.04463 2.06901 2.07500 2.08739 2.09165 2.09366 2.09952 2.10671 2.11985 2.13020 2.13813 2.16196 2.17038 2.17382 2.17620 2.18375 2.20090 2.20692 2.21322 2.21988 2.24837 2.25829 2.26495 2.28245 2.29351 2.29801 2.30219 2.31843 2.32338 2.37398 2.37608 2.37862 2.39358 2.41084 2.41544 2.42049 2.43893 2.45368 2.45557 2.45615 2.47319 2.47671 2.49182 2.50301 2.50777 2.52066 2.53214 2.54122 2.56168 2.56809 2.61126 2.61984 2.62631 2.62996 2.63511 2.64287 2.65057 2.65094 2.65362 2.65932 2.69190 2.70358 2.71122 2.72106 2.75051 2.80026 2.81197 2.83181 2.84880 2.85632 2.86968 2.88330 2.90219 2.90955 2.94339 2.95433 2.95916 2.96676 2.97359 2.98267 2.98634 3.00055 3.02053 3.02488 3.03805 3.05629 3.08374 3.09115 3.09707 3.11616 3.12106 3.13239 3.14140 3.17386 3.20686 3.24024 3.26143 3.30281 3.31995 3.35994 3.38091 3.41367 3.44631 3.48409 3.49350 3.55411 3.67293 3.72036 3.80328 3.86139 4.19370 4.29532 4.36858 4.42872 4.45080 4.50262 4.50995 4.52048 4.52122 4.53908 4.54724 4.55926 4.58962 4.60641 4.61890 4.66293 4.69086 4.72859 4.74439 4.77605 4.81180 4.82475 4.84773 4.86201 4.99296 5.07055 5.13809 5.23922 9.28583 74.52799 11.27740 1.2194 2.4649 -0.0591 2.7507 |XX|YY|ZZ|XY|XZ|YZ| -146.6246 -199.0789 -191.9843 -35.2846 -9.5826 4.9768 |XX|YY|ZZ|XY|XZ|YZ| 32.6047 -19.8496 -12.7551 -35.2846 -9.5826 4.9768 |XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ| -22.7978 -39.5534 -18.8749 -115.5822 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488.99288 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 |A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A| 10.1981 12.5948 22.5443 26.9529 43.8133 48.4273 56.7327 81.1999 85.1362 99.6704 109.5483 139.9807 155.7829 179.8954 188.3474 228.4483 246.0648 248.0469 255.9093 258.4323 291.6409 303.6542 331.6332 346.9117 370.4689 378.5560 383.3586 397.6480 404.3912 432.2901 453.7497 474.7675 493.9519 511.3526 524.5258 536.6022 566.2026 616.6622 629.0509 630.2869 638.1716 644.3650 673.5806 674.3541 689.2053 707.9506 732.1863 760.1425 764.9726 799.4321 805.4588 818.0465 826.3725 849.8350 855.6792 883.5168 907.0186 908.6617 956.0390 970.5261 986.5891 1002.3701 1005.8798 1046.9637 1072.7239 1075.3363 1081.6306 1106.9214 1108.9537 1110.6697 1141.4489 1159.4387 1177.4555 1180.6744 1193.9741 1213.2337 1214.7523 1223.8077 1229.7376 1251.6538 1252.4655 1315.7576 1319.3250 1324.5045 1327.9896 1365.5889 1376.2449 1401.6014 1437.1684 1442.1816 1448.1188 1459.3859 1472.9414 1519.2526 1556.1451 1573.2077 1583.3400 1588.8932 1633.6663 1639.3721 1644.1148 1647.5264 1660.3361 1681.8772 1705.6788 1733.2212 1763.1954 1795.7276 1799.7698 1800.5528 1813.4678 1939.6612 2000.3881 3221.0953 3223.1207 3287.1715 3330.1973 3341.7746 3352.2474 3361.5159 3376.7820 3381.2560 3392.7801 3401.6924 3412.2204 3433.4319 3471.4969 3857.4246 3883.3372 8.9107 6.8129 8.6496 6.6934 10.4180 8.1808 9.1066 9.0570 6.2472 4.4689 7.2898 9.3971 8.4197 6.3385 5.0688 4.1220 1.2473 4.3169 3.6799 3.3987 5.8655 5.7511 7.2015 6.4321 5.0971 1.4562 5.8813 3.9821 4.5310 7.1402 4.7434 5.9981 3.1463 12.1070 4.0027 3.4272 1.6914 3.5625 6.6628 6.2489 7.8012 7.7542 10.2380 2.4869 9.7614 5.5907 7.8286 5.5957 2.1737 4.3354 5.6302 8.7289 3.6230 2.2629 1.8010 1.4753 7.5826 4.1255 6.5347 1.4948 3.7558 3.8494 1.3796 1.4077 1.3661 2.3654 5.9833 1.3366 2.3237 1.3134 2.3141 10.4301 2.0505 2.3752 1.8303 2.0950 2.6273 2.9620 1.8378 2.5910 3.9099 1.9375 1.5041 2.1715 1.6646 2.5694 1.7556 2.5462 1.5217 1.5775 1.6714 1.2709 1.9810 2.0184 1.5364 2.0468 1.8682 3.1508 1.0885 1.0672 1.0439 2.1119 2.5957 2.7246 8.9046 2.3297 8.0654 3.1018 6.4357 5.7403 5.6315 12.3566 9.3036 1.0413 1.0735 1.1000 1.0995 1.0905 1.0901 1.0890 1.0922 1.0938 1.0971 1.0909 1.0958 1.0948 1.0935 1.0784 1.0781 0.0005 0.0006 0.0026 0.0029 0.0118 0.0113 0.0173 0.0352 0.0267 0.0262 0.0515 0.1085 0.1204 0.1209 0.1059 0.1267 0.0445 0.1565 0.1420 0.1337 0.2939 0.3124 0.4666 0.4561 0.4122 0.1230 0.5092 0.3710 0.4366 0.7862 0.5754 0.7966 0.4523 1.8652 0.6488 0.5814 0.3195 0.7982 1.5534 1.4626 1.8719 1.8969 2.7368 0.6663 2.7319 1.6509 2.4727 1.9050 0.7495 1.6325 2.1521 3.4417 1.4577 0.9629 0.7769 0.6785 3.6754 2.0069 3.5191 0.8295 2.1539 2.2788 0.8224 0.9091 0.9262 1.6116 4.1243 0.9649 1.6837 0.9546 1.7764 8.2611 1.6749 1.9508 1.5373 1.8168 2.2842 2.6137 1.6375 2.3916 3.6137 1.9763 1.5425 2.2445 1.7296 2.8230 1.9591 2.9471 1.8518 1.9331 2.0650 1.5948 2.5323 2.7449 2.1920 2.9847 2.7595 4.6866 1.7116 1.6898 1.6625 3.3774 4.2159 4.5409 15.2636 4.1234 14.7733 5.8931 12.2823 10.9648 10.9118 27.3905 21.9347 6.3657 6.5708 7.0031 7.1842 7.1752 7.2172 7.2504 7.3374 7.3678 7.4405 7.4373 7.5169 7.6039 7.7644 9.4539 9.5787 0.6797 1.1743 0.7047 0.2499 1.4528 1.0853 1.0862 2.1856 2.0083 2.9862 2.4286 0.6271 0.4649 4.7654 0.9765 3.6229 2.2036 2.4047 3.8780 2.6212 2.2934 1.3330 3.0999 6.8115 3.9925 92.7714 4.3215 0.3387 15.0494 4.7765 11.5867 5.5894 0.2941 11.1876 0.4704 3.0453 61.4885 7.1703 1.1782 4.0605 0.3698 4.4981 6.9558 94.5768 2.7493 36.4367 24.9387 16.0626 13.3456 3.8937 2.1472 24.0843 8.4994 42.0094 40.7555 56.9488 3.3019 2.3681 61.7054 2.0072 4.0158 5.2248 0.0644 25.3246 2.6775 1.9475 8.3932 0.4140 67.8252 0.1592 3.8887 101.7452 1.3958 12.2487 93.3837 19.8777 4.5919 17.5867 0.9475 3.0171 8.4450 9.8906 87.8941 6.4839 173.4922 8.7721 45.1820 241.6084 19.1131 18.1761 65.6221 0.5420 80.8359 275.9768 105.1403 277.4232 71.9029 186.2140 5.0447 11.5241 4.6175 64.4303 71.8717 192.3095 685.4276 173.2130 348.2117 136.8442 6.3850 102.1037 34.4938 258.3755 632.1979 22.5470 26.0524 17.5879 17.6173 5.2180 13.9303 5.2981 13.6250 19.9146 28.7991 3.2314 4.6163 2.3116 15.3497 64.2016 55.2487 4.6583 1.9948 1.4123 3.0347 1.6794 0.9592 2.0500 1.1920 2.3219 0.1763 3.7241 1.5948 2.0009 1.4172 2.5249 0.5151 0.4117 1.4821 3.7564 1.7933 2.6315 1.0193 2.9698 2.5492 1.2703 1.1827 1.5554 1.7812 0.7126 0.3250 2.0529 5.7704 0.6838 0.1529 1.5740 2.9035 1.3359 0.3672 1.3568 3.7294 2.2879 5.8249 1.5333 1.1443 6.2563 3.0056 9.8704 10.5028 2.0052 4.3278 9.4737 10.9844 7.4429 6.6772 2.7255 0.8806 3.8257 6.1701 3.3691 3.7578 2.9708 2.6858 0.8771 1.4583 0.5664 14.4096 57.3179 0.9566 3.0222 0.1867 28.5227 3.7374 3.4377 2.2013 4.7790 22.2684 13.1137 19.8573 1.6011 20.6402 3.0965 9.7575 2.6758 21.8996 4.2488 5.5164 25.2471 102.4666 6.3390 15.9936 9.2317 5.8484 3.0951 3.1768 7.0524 3.2734 11.3660 4.8347 10.0958 18.9049 11.0421 16.0796 11.3619 4.8073 20.2610 1.2794 347.3393 8.5193 25.0887 281.0549 44.2402 14.9837 17.7321 83.2411 117.4830 61.4329 62.9448 15.4121 60.9134 60.0858 100.6732 159.0244 232.5333 94.0377 140.4029 73.6297 36.8042 81.6857 78.2292 0.7500 0.7421 0.7402 0.7478 0.7431 0.7386 0.7139 0.6252 0.7225 0.7499 0.7470 0.4747 0.1057 0.6663 0.7488 0.5937 0.7381 0.7245 0.7461 0.7196 0.1864 0.7423 0.3453 0.3150 0.7475 0.7464 0.4147 0.6814 0.7343 0.4699 0.7489 0.2713 0.7500 0.7499 0.0810 0.1544 0.6026 0.4947 0.7220 0.7046 0.7500 0.2668 0.7456 0.2750 0.1776 0.7285 0.2169 0.4644 0.7498 0.3447 0.0666 0.6576 0.1599 0.0712 0.0742 0.7500 0.7443 0.1325 0.4873 0.7470 0.7010 0.3716 0.7500 0.7477 0.5954 0.5615 0.1288 0.7500 0.2020 0.4639 0.1226 0.2755 0.4873 0.2552 0.7150 0.3519 0.7335 0.2549 0.4811 0.3069 0.3180 0.3219 0.6017 0.2538 0.7492 0.4179 0.1702 0.2517 0.5086 0.2526 0.6671 0.2253 0.7466 0.6962 0.5593 0.5933 0.2495 0.7046 0.7402 0.6775 0.7229 0.2170 0.1755 0.0782 0.3923 0.1884 0.3008 0.7451 0.4214 0.4131 0.7485 0.2579 0.4467 0.0747 0.1697 0.7128 0.7184 0.0838 0.5291 0.5669 0.6597 0.3073 0.1768 0.2865 0.2098 0.1876 0.2464 0.2097 0.1243 0.8571 0.8520 0.8507 0.8557 0.8526 0.8496 0.8331 0.7694 0.8389 0.8571 0.8552 0.6438 0.1912 0.7997 0.8564 0.7450 0.8493 0.8403 0.8546 0.8369 0.3142 0.8521 0.5133 0.4791 0.8555 0.8548 0.5863 0.8105 0.8468 0.6394 0.8564 0.4268 0.8571 0.8571 0.1499 0.2676 0.7521 0.6620 0.8385 0.8267 0.8571 0.4212 0.8543 0.4314 0.3017 0.8430 0.3564 0.6343 0.8570 0.5126 0.1249 0.7934 0.2757 0.1329 0.1382 0.8571 0.8534 0.2341 0.6552 0.8552 0.8242 0.5419 0.8571 0.8556 0.7464 0.7192 0.2282 0.8571 0.3360 0.6338 0.2184 0.4320 0.6553 0.4066 0.8338 0.5206 0.8463 0.4062 0.6497 0.4697 0.4826 0.4870 0.7514 0.4049 0.8566 0.5895 0.2909 0.4022 0.6743 0.4034 0.8003 0.3678 0.8549 0.8209 0.7173 0.7447 0.3994 0.8267 0.8507 0.8077 0.8392 0.3566 0.2986 0.1450 0.5635 0.3170 0.4625 0.8539 0.5929 0.5846 0.8562 0.4100 0.6176 0.1391 0.2902 0.8323 0.8361 0.1546 0.6921 0.7236 0.7950 0.4702 0.3005 0.4454 0.3468 0.3159 0.3953 0.3467 0.2212 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 6 6 1 6 8 7 6 6 8 7 6 6 6 6 6 6 16 6 7 7 6 16 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 12.00000 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 31.97207 12.00000 14.00307 14.00307 12.00000 31.97207 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 7374.7128 43960.9960 49299.8190 0.99979 -0.01961 -0.00518 0.01954 0.99973 -0.01279 0.00543 0.01269 0.99990 1 0.01174 0.00197 0.00176 0.24472 0.04105 0.03661 14.67 18.12 32.44 38.78 63.04 69.68 81.63 116.83 122.49 143.40 157.62 201.40 224.14 258.83 270.99 328.69 354.03 356.88 368.20 371.83 419.61 436.89 477.15 499.13 533.02 544.66 551.57 572.13 581.83 621.97 652.84 683.08 710.69 735.72 754.68 772.05 814.64 887.24 905.06 906.84 918.19 927.10 969.13 970.25 991.61 1018.58 1053.45 1093.68 1100.63 1150.20 1158.88 1176.99 1188.97 1222.72 1231.13 1271.18 1305.00 1307.36 1375.53 1396.37 1419.48 1442.19 1447.24 1506.35 1543.41 1547.17 1556.23 1592.61 1595.54 1598.01 1642.29 1668.17 1694.10 1698.73 1717.86 1745.57 1747.76 1760.79 1769.32 1800.85 1802.02 1893.08 1898.21 1905.67 1910.68 1964.78 1980.11 2016.59 2067.76 2074.98 2083.52 2099.73 2119.23 2185.87 2238.95 2263.50 2278.07 2286.06 2350.48 2358.69 2365.51 2370.42 2388.85 2419.85 2454.09 2493.72 2536.84 2583.65 2589.47 2590.59 2609.18 2790.74 2878.11 4634.44 4637.35 4729.51 4791.41 4808.07 4823.14 4836.47 4858.44 4864.87 4881.45 4894.28 4909.42 4939.94 4994.71 5549.97 5587.26 0.357161 0.381806 0.382750 0.296704 -4515.329016 -4515.304370 -4515.303426 -4515.389472 2.885997D-04 MUNgauss RevisionA2.1 retrievium 21-May-2021 DUDE C[C@@H](C(=O)N1CC(=O)Nc2c1cccc2)Sc3nnc(s3)Nc4cccc(c4)Br C16543354 RHF 6-31G(d) (6D,10F) C1 488.992880 |X|Y|Z| 57.462120 26.766186 148.280130 61.096598 25 6 7 16 18 5 2 |36.858105| |12.411200|36.858105| |8.822314|17.696345|0.500000| |7.602882|12.477737|0.242733|36.858105| |5.898455|8.067341|0.166529|15.910729|73.516695| |5.951038|7.659843|0.194854|13.900516|15.069005|53.358707| |5.492454|6.454582|0.196698|7.577001|9.407089|17.825571|36.858105| |3.924006|4.696878|0.148482|5.383597|7.544951|10.571873|12.545261|36.858105| |3.503401|4.097054|0.135031|4.284498|6.203674|7.367029|7.982408|15.954444|73.516695| |3.361294|3.997303|0.118168|4.949622|7.503315|9.609890|7.905820|14.026563|15.053425|53.358707| |3.410700|3.977082|0.109849|5.387262|8.633765|10.832116|6.920926|7.835373|9.593145|18.502841|36.858105| |4.252261|4.994419|0.128973|7.848473|12.373900|18.185875|7.916078|6.662020|8.361168|10.796985|13.703322|36.858105| |3.837124|4.220904|0.104686|6.260133|11.790933|10.449319|5.250807|4.503296|6.243969|7.063027|7.938030|13.745515|36.858105| |3.002619|3.246916|0.083173|4.357560|8.278380|6.948237|4.032924|3.784888|5.460372|6.221442|6.885793|7.941512|13.773123|36.858105| |2.658786|2.913562|0.077365|3.759741|6.833390|6.179384|3.880223|3.965970|5.763443|7.037969|7.956118|6.871093|7.939742|13.744698|36.858105| |2.783163|3.128557|0.085602|4.022722|6.918973|7.046444|4.654630|5.207673|7.295772|10.682219|13.736977|7.911429|6.866523|7.940532|13.787803|36.858105| |6.801069|10.397185|0.223638|7.095904|12.170982|6.554020|4.102911|3.457788|5.617620|4.283358|3.160551|3.763837|3.424742|2.787915|2.517054|2.636482|388.023441| |5.651926|6.971235|0.197723|4.707630|7.624285|5.081194|3.555465|3.111057|5.349968|3.740962|2.646145|2.986729|2.693689|2.274133|2.114345|2.243114|76.940333|36.858105| |5.755522|6.530020|0.211766|4.348769|6.701524|4.999018|3.737658|3.261681|5.772251|3.788713|2.614296|2.902698|2.573323|2.181026|2.051819|2.204035|49.897900|15.061333|53.358707| |4.180282|4.443156|0.139365|3.315522|5.290117|3.983260|3.026181|2.752288|5.001995|3.247576|2.230610|2.414918|2.173371|1.887902|1.796927|1.923713|34.532317|8.601451|18.903101|53.358707| |3.573189|3.840054|0.114450|2.997890|4.965933|3.563270|2.628921|2.427951|4.370964|2.945355|2.050045|2.214588|2.027413|1.780042|1.692339|1.793941|32.901361|7.993360|11.769724|20.366679|36.858105| |3.807081|4.302596|0.120384|3.388643|5.835607|3.840636|2.695527|2.466320|4.310441|3.060803|2.177574|2.395388|2.221001|1.936869|1.817754|1.906087|44.592563|10.870654|10.221615|10.167922|10.866510|388.023441| |2.867829|3.013633|0.088848|2.470706|4.154498|3.007110|2.229698|2.098699|3.810959|2.579568|1.797574|1.915555|1.772002|1.580997|1.513669|1.597981|24.990792|5.121857|7.361534|11.002166|13.999466|50.310070|53.358707| |2.546392|2.619397|0.077973|2.187552|3.654168|2.729705|2.062918|1.961852|3.611712|2.405151|1.665111|1.754360|1.622286|1.459387|1.407562|1.489466|20.506938|3.924027|5.941918|8.597685|7.624219|33.362739|18.469620|36.858105| |2.161807|2.216546|0.065032|1.902651|3.222029|2.391646|1.795900|1.724294|3.167911|2.143878|1.492792|1.563280|1.459526|1.327147|1.283887|1.351263|17.374558|3.134836|4.544103|5.917696|5.156853|26.941100|10.886960|13.667298|36.858105| |1.944378|1.973389|0.057996|1.717048|2.901516|2.190582|1.660190|1.604984|2.967802|1.998207|1.388219|1.443079|1.349073|1.234716|1.200383|1.263914|15.042536|2.624593|3.848877|4.827718|3.895756|21.354072|7.088537|7.919310|13.814110|36.858105| |1.972809|1.984438|0.058907|1.722999|2.880976|2.222534|1.709048|1.654293|3.086527|2.042249|1.409537|1.459831|1.357632|1.241590|1.210683|1.280389|14.706284|2.556153|3.860973|4.839922|3.661555|19.799605|6.181836|6.821397|7.924030|13.744492|36.858105| |2.252757|2.259237|0.068041|1.926769|3.179234|2.486066|1.933772|1.860009|3.490916|2.263803|1.551715|1.611785|1.485782|1.347897|1.312671|1.395970|16.485482|2.938977|4.621956|6.032272|4.316243|22.041463|7.010539|7.993964|6.954357|8.037854|13.812490|36.858105| |2.620562|2.655058|0.080560|2.206296|3.622743|2.799846|2.165182|2.059433|3.842492|2.488773|1.705916|1.788792|1.640613|1.473452|1.426737|1.519461|19.749787|3.725057|6.028430|8.767518|6.273233|28.349251|10.532868|13.711715|7.916009|6.855806|7.854255|13.762663|36.858105| |2.186811|2.159486|0.065552|1.862353|3.039535|2.457693|1.955172|1.889820|3.594583|2.280096|1.550908|1.597732|1.466240|1.334078|1.306789|1.396500|15.066631|2.587018|4.130131|5.018110|3.354244|18.243495|4.901122|4.613358|4.107260|4.617074|6.715902|10.032362|6.730128|2539.412838| |17.633278|8.823807|0.213416|5.527067|8.159201|6.226323|4.505509|3.444520|5.709182|4.004296|2.914483|3.463863|3.154066|2.567154|2.318868|2.431791|45.255519|6.371452|9.551769|6.833518|4.140494|30.032127|4.432213|2.881911|2.401740|2.145670|2.184528|2.528276|2.990470|82.879328|0.500000| |17.588702|8.803001|0.173330|6.997427|11.021306|7.276106|4.596336|3.419164|5.384854|4.176256|3.233536|4.109010|3.956731|3.091155|2.663637|2.706109|45.189035|4.920474|6.369252|4.898049|3.225807|25.359500|3.604164|2.346035|2.026629|1.824974|1.834802|2.062617|2.374306|67.654181|0.300105|0.500000| |17.549868|8.777726|0.210261|6.864671|9.228567|8.682508|6.465936|4.313831|6.776367|4.900430|3.636738|4.520059|4.000293|3.121522|2.781354|2.938577|35.979610|4.454276|6.487530|5.000762|3.119017|22.727342|3.504776|2.348540|2.010915|1.837358|1.887000|2.157357|2.463124|73.189553|0.301817|0.300735|0.500000| |6.459169|7.619920|0.268283|7.137373|8.772732|12.273176|17.747471|9.041437|13.415405|7.949042|5.053367|5.694472|4.227448|3.346461|3.201030|3.711581|32.184375|4.126839|6.197377|4.872110|3.004980|21.389601|3.406092|2.311869|1.979961|1.821953|1.886179|2.165755|2.455707|74.619908|0.151285|0.138108|0.212768|0.500000| |5.025230|5.181746|0.150006|5.905567|7.987868|12.427561|17.533435|8.968411|11.678285|9.040599|6.293826|7.058201|5.131102|4.040528|3.876977|4.541030|24.812097|3.089115|4.449952|3.705374|2.376871|17.130803|2.786734|1.918244|1.683032|1.570134|1.624628|1.832324|2.025601|63.930715|0.116138|0.120886|0.176262|0.303078|0.500000| |2.883153|3.375339|0.100432|3.993346|6.292500|7.046715|5.740693|9.484280|13.763629|26.008966|9.145053|5.782298|4.261957|4.009356|4.752121|7.213193|19.815741|2.493966|3.443925|3.016391|2.026895|14.871984|2.446543|1.688108|1.515589|1.419970|1.452107|1.601338|1.746552|55.042210|0.071765|0.073698|0.084831|0.129748|0.141730|0.500000| |4.242803|4.492581|0.106439|6.631843|13.542180|9.532203|4.781183|3.911022|5.602887|5.727302|5.655976|8.951845|17.790773|8.921495|5.649294|4.954397|26.188025|2.824516|3.625899|3.042476|2.093313|16.502573|2.480351|1.658560|1.490626|1.372688|1.377025|1.506369|1.669717|50.293292|0.095125|0.128013|0.120416|0.112659|0.130541|0.098119|0.500000| |2.754000|2.906205|0.073900|3.752283|7.328179|5.629512|3.360170|3.132164|4.665915|4.946477|4.959841|5.653507|8.944966|17.732652|8.904413|5.647053|18.300653|2.111909|2.742843|2.396142|1.673793|12.996582|2.037159|1.382841|1.264813|1.178289|1.181572|1.276175|1.390516|42.878751|0.066182|0.080393|0.078765|0.080168|0.094418|0.091033|0.215438|0.500000| |2.316928|2.505438|0.066925|3.112067|5.699632|4.919593|3.204499|3.317497|5.010996|5.696027|5.658215|4.951579|5.645830|8.905239|17.724481|8.950167|15.782941|1.895657|2.506222|2.223827|1.548987|11.791476|1.903538|1.306617|1.199972|1.126406|1.135111|1.224054|1.322368|41.506969|0.057037|0.064747|0.067007|0.075638|0.089664|0.112288|0.124143|0.214329|0.500000| |2.469455|2.760025|0.077030|3.386556|5.791363|5.727144|4.043615|4.808737|7.133884|9.767502|8.926136|5.637171|4.948218|5.640046|8.900878|17.710510|16.857327|2.068833|2.788342|2.468536|1.694990|12.676393|2.072932|1.429649|1.302914|1.224780|1.243231|1.351674|1.461800|46.222916|0.061083|0.066223|0.072309|0.092508|0.110078|0.215417|0.107541|0.123991|0.215073|0.500000| |2.641158|2.789074|0.080675|2.336309|3.999027|2.832569|2.070869|1.958354|3.530762|2.440541|1.714676|1.826573|1.705497|1.530719|1.464057|1.536241|23.765761|4.620491|6.179349|8.117381|9.503595|49.733898|26.095207|9.373658|7.707393|4.950461|4.085989|4.314575|5.757371|105.805884|0.081835|0.069040|0.065758|0.063628|0.052923|0.047391|0.048816|0.040450|0.037715|0.040694|0.500000| |2.075047|2.141025|0.062075|1.855009|3.178213|2.317106|1.718858|1.651623|3.011881|2.072975|1.453046|1.524166|1.431972|1.305884|1.261050|1.321027|17.155432|3.045914|4.253225|5.332567|4.837226|27.342017|10.044272|8.884601|17.699221|8.947449|5.643601|4.992669|5.633079|113.437029|0.063462|0.054643|0.053294|0.052200|0.044687|0.040740|0.040713|0.034687|0.032805|0.035356|0.236992|0.500000| |1.762946|1.788940|0.052178|1.576992|2.684374|2.017367|1.521562|1.476886|2.723229|1.853913|1.293253|1.340810|1.260467|1.160431|1.129708|1.185312|13.661627|2.327039|3.350814|4.062948|3.282270|18.961730|5.753669|5.642565|8.962975|17.723135|8.928336|5.689206|4.943551|130.423194|0.053532|0.046361|0.046404|0.045981|0.040112|0.036720|0.035613|0.030866|0.029562|0.031976|0.117205|0.216647|0.500000| 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