Version2.4
2021-05-21T09:48:08Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
05-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3c(c(nn3CC)C)Br C39673789
RHF
6-31G(d)
(6D,7F)
CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3c(c(nn3CC)C)Br
C01[X(C21H35Br1N5O2)]
186
C1
520
CCC[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1n(CC)nc(c1Br)C)C
CCC[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1n(CC)nc(c1Br)C)C
CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3n(CC)nc(C)c3Br
InChIKey=IJHZFJMFSYWHRA-GOEBONIOSA-O
InChI=1S/C21H34BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16,23H,5-13H2,1-4H3,(H,24,28)/p+1/t14-,16+/m0/s1
InChI=1/C21H34BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16,23H,5-13H2,1-4H3,(H,24,28)/p+1/t14-,16+/m0/s1/fC21H35BrN5O2/h23-24H/q+1
CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3c(c(nn3CC)C)Br
C01[X(C21H35Br1N5O2)]
186
C01
520
CCC[C@@H](NC(=O)[C@H]1CN(CC21CC[NH2+]CC2)C(=O)c1n(CC)nc(c1Br)C)C
CCC[C@@H]([NH][C](=O)[C@H]1CN(CC21CC[NH2]CC2)C(=O)[C]1[C]([C]([N][N]1CC)C)Br)C
CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2]CC2)C(=O)[C]3[C](Br)[C](C)[N]N3CC
InChIKey=CIBIODDDFQGRTR-GOEBONIOSA-N
InChI=1S/C21H35BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16H,5-13,23H2,1-4H3,(H,24,28)/t14-,16+/m0/s1
InChI=1/C21H35BrN5O2/c1-5-7-14(3)24-19(28)16-12-26(13-21(16)8-10-23-11-9-21)20(29)18-17(22)15(4)25-27(18)6-2/h14,16H,5-13,23H2,1-4H3,(H,24,28)/t14-,16+/m0/s1/f/h24H
3590.6504714666
-3807.2885005
1-A
16739.3089
123
397
520
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11.36393
-10.1115 15.8301 2.6179
18.9655
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-154.2594 -92.6128 -182.2405 -27.5382 0.4326 -7.9720
|XX|YY|ZZ|XY|XZ|YZ|
-11.2218 50.4247 -39.2029 -27.5382 0.4326 -7.9720
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-52.6936 350.7017 -49.4784 -139.5047 -3.5031 7.4827 11.5557 17.9930 -45.7347 41.6551
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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|
8.4905 14.8091 23.7045 35.9909 44.6745 50.2049 62.5294 67.1095 74.5101 80.9565 89.7140 113.2372 117.3577 122.3186 130.6902 151.7357 152.9517 171.9819 186.7022 198.1899 208.6464 233.3595 241.5257 255.6133 264.1772 276.0479 279.5393 295.3417 308.6711 313.5493 329.2149 343.9537 359.0610 362.9702 381.0968 393.8796 427.3031 452.1094 462.2974 470.3691 484.5171 500.8236 508.7558 539.6757 550.0142 577.9978 589.5518 665.0000 671.6345 684.6467 732.2277 764.3110 776.3999 800.1779 820.0767 830.4013 850.6978 858.5240 870.0021 873.6316 881.2706 899.9058 920.5819 934.2798 940.0477 956.0703 969.6605 984.8518 1017.5247 1019.6839 1044.1698 1050.1277 1060.3122 1080.9341 1090.5435 1097.6908 1108.6031 1122.8920 1123.3595 1131.2551 1140.3845 1142.7826 1155.8681 1161.8183 1174.4161 1203.8727 1211.8505 1224.4859 1233.0762 1236.6184 1271.5406 1276.9397 1288.6016 1296.8666 1322.7813 1327.2300 1334.6939 1356.9844 1373.0788 1386.3689 1391.6848 1397.1462 1420.3851 1427.9066 1446.8612 1450.0237 1450.9805 1461.0473 1472.2952 1494.7022 1500.3223 1507.5055 1515.5763 1524.8901 1525.4614 1536.8058 1542.1992 1554.2180 1560.2790 1562.6244 1563.6314 1565.2594 1567.0433 1568.2138 1570.9934 1581.6754 1583.2962 1608.9032 1625.6588 1630.0502 1630.4880 1631.1338 1633.3224 1634.4644 1635.4337 1638.5013 1641.2733 1643.2370 1644.3319 1645.0774 1647.9045 1651.9162 1655.8921 1656.1186 1666.8669 1673.5185 1715.7908 1741.7989 1827.4845 1895.6190 1918.7739 3176.5992 3192.0685 3198.6277 3203.9196 3206.6730 3207.1950 3216.8381 3220.0752 3220.6828 3240.2341 3242.7222 3266.6386 3268.3853 3269.0836 3272.3178 3277.3444 3277.9324 3281.4528 3286.4691 3288.7441 3290.7503 3292.0039 3297.4559 3304.6514 3308.8862 3318.2721 3329.8115 3337.7571 3339.6721 3341.4676 3349.9456 3368.6867 3668.1522 3731.5396 3865.8404
4.4850 4.4562 4.4986 4.9721 4.2421 5.0775 3.5362 4.6062 1.7195 2.9153 6.2868 4.0669 1.0998 3.0587 4.5597 3.1198 3.0088 3.1796 2.8405 3.6192 4.2489 1.2899 3.4218 1.8661 1.1422 1.5457 3.6403 2.7710 2.4229 3.4416 3.9387 4.3247 3.4036 2.7410 4.4326 2.5857 2.8047 5.1901 2.4747 2.3765 3.4495 2.9784 2.5551 1.7689 1.9465 2.1787 3.9292 5.6018 3.2325 2.8212 6.8985 5.1200 4.1310 1.1612 5.1937 3.1287 3.7638 2.1033 2.0520 1.7937 3.3264 5.4723 2.0213 1.4631 1.6807 2.1054 2.2690 2.1514 2.4311 3.2170 1.9941 2.2078 2.5128 1.8230 1.9137 1.9151 1.6718 1.5405 2.2358 2.3510 2.1378 3.6155 2.2809 2.5597 1.5017 2.4420 1.9518 1.9551 1.4357 2.0348 2.0877 2.1437 1.7052 1.9516 2.3962 1.9884 1.6279 1.5408 1.6373 1.4390 1.3848 1.7721 1.7263 1.2837 1.1783 1.1718 1.2128 1.3499 3.1089 1.3329 1.4195 1.3181 1.3860 1.5228 1.8824 1.6244 1.4027 1.2663 1.5302 1.4590 1.4047 1.4568 1.3067 1.3047 1.3046 3.0759 1.4100 2.7191 1.0525 1.1646 1.5677 1.1137 1.0987 1.1544 1.0873 1.0610 1.1014 1.0429 1.0464 1.0990 1.8104 1.0926 1.1708 1.1197 1.0887 1.1615 1.9934 7.9527 1.0765 11.4047 8.3619 1.0714 1.0600 1.0748 1.0393 1.0744 1.0408 1.0969 1.0384 1.0379 1.0868 1.0969 1.1030 1.0981 1.0704 1.1033 1.0699 1.1027 1.0611 1.0644 1.0600 1.1033 1.0921 1.0901 1.0909 1.1040 1.1027 1.0925 1.1078 1.1118 1.1109 1.1098 1.0982 1.0559 1.0961 1.0786
0.0002 0.0006 0.0015 0.0038 0.0050 0.0075 0.0081 0.0122 0.0056 0.0113 0.0298 0.0307 0.0089 0.0270 0.0459 0.0423 0.0415 0.0554 0.0583 0.0838 0.1090 0.0414 0.1176 0.0718 0.0470 0.0694 0.1676 0.1424 0.1360 0.1994 0.2515 0.3014 0.2585 0.2128 0.3793 0.2364 0.3017 0.6250 0.3116 0.3098 0.4771 0.4402 0.3897 0.3035 0.3469 0.4288 0.8046 1.4595 0.8591 0.7791 2.1792 1.7622 1.4672 0.4381 2.0580 1.2711 1.6048 0.9134 0.9151 0.8066 1.5221 2.6111 1.0093 0.7525 0.8751 1.1339 1.2570 1.2295 1.4830 1.9707 1.2810 1.4345 1.6645 1.2550 1.3409 1.3596 1.2106 1.1444 1.6623 1.7726 1.6380 2.7819 1.7955 2.0357 1.2203 2.0852 1.6888 1.7271 1.2862 1.8333 1.9888 2.0595 1.6682 1.9339 2.4703 2.0637 1.7086 1.6717 1.8188 1.6295 1.5802 2.0380 2.0520 1.5421 1.4533 1.4516 1.5044 1.6978 3.9705 1.7546 1.8826 1.7649 1.8757 2.0863 2.5808 2.2604 1.9657 1.8023 2.1949 2.0991 2.0234 2.1029 1.8906 1.8905 1.8970 4.5337 2.0825 4.1470 1.6388 1.8232 2.4556 1.7459 1.7269 1.8169 1.7135 1.6783 1.7480 1.6592 1.6670 1.7524 2.8967 1.7566 1.8914 1.8093 1.7822 1.9166 3.4575 14.2154 2.1182 24.1455 18.1386 6.3699 6.3634 6.4792 6.2857 6.5093 6.3074 6.6878 6.3439 6.3432 6.7227 6.7955 6.9345 6.9112 6.7400 6.9608 6.7711 6.9811 6.7322 6.7735 6.7547 7.0393 6.9730 6.9837 7.0190 7.1216 7.1535 7.1367 7.2714 7.3059 7.3079 7.3379 7.3424 8.3711 8.9921 9.4970
1.5659 0.9761 1.3880 4.4298 8.4221 3.0372 0.3979 6.8942 0.1238 3.1972 0.5649 1.4294 0.1761 2.3825 0.9063 3.2941 3.5894 1.5298 0.2094 0.7636 14.1750 1.9801 6.0107 1.1927 0.1893 0.3100 2.1659 16.9314 3.7114 0.7180 12.5806 3.2131 0.6209 13.2907 3.1762 0.4844 5.9683 2.6265 5.1339 12.4008 1.2141 2.8898 4.4636 11.5954 93.1884 2.9984 8.3692 9.0818 5.8063 19.9848 6.4911 16.2175 12.2972 1.9706 11.4488 3.7579 3.9972 2.9433 3.8498 3.9902 2.7966 21.6464 0.6999 8.2742 11.4778 5.1343 4.4637 3.6174 13.0904 9.9621 3.8608 15.0593 4.1184 7.0546 38.0379 10.5709 4.3928 2.9921 0.9303 44.6602 4.6110 48.7979 15.7079 9.9173 0.3953 17.4643 16.5687 7.6557 1.9030 16.8333 17.5105 38.1571 14.2043 2.4403 2.6179 38.9159 112.3892 26.3389 38.5745 31.9182 33.9180 21.1855 88.3890 1.0874 29.0529 6.2680 8.3557 68.2274 116.3002 0.3168 7.7574 5.0499 16.2519 18.5459 13.0603 4.2027 0.9224 4.1638 1.3915 52.7766 4.4398 2.5459 5.1242 9.9469 2.0258 334.1984 26.7345 21.0035 12.8121 2.4578 57.4869 9.9033 12.8749 49.0722 21.9036 6.6129 11.2069 11.9482 2.4752 7.0636 154.8372 12.3669 30.9208 11.1437 10.5624 44.4271 462.2305 27.5608 98.4740 355.2356 248.0126 18.5300 59.8215 2.9618 28.3644 31.6681 20.9613 17.7242 32.4857 14.2754 28.2933 23.3777 60.5224 14.0485 9.7179 56.4188 7.0179 15.7174 7.4819 4.3717 12.9444 40.3022 47.4740 27.8869 8.0138 7.1484 9.4107 3.5359 31.6214 5.9222 7.5886 3.7543 7.0533 74.3989 75.4832 30.4977
0.5663 1.0127 0.3939 0.7058 0.4893 0.5056 0.1805 0.2554 0.0439 0.3511 0.1285 0.4895 0.5470 0.4193 0.7860 0.4389 0.5091 0.5912 0.2825 0.3420 0.9216 0.2028 0.2582 0.6106 0.0569 0.1997 1.6848 1.1857 0.3470 1.9645 1.2803 2.2943 0.8015 0.4951 1.6829 0.4047 1.1009 6.5188 1.8924 1.1656 1.1956 1.6382 0.3579 1.2320 1.7682 1.9779 0.4518 7.7425 2.6575 2.9754 6.1031 1.0624 0.8310 0.5073 2.4688 5.8537 8.2582 2.5518 1.3916 2.0710 0.3480 2.8817 5.3530 1.2126 1.9548 6.0086 10.5815 3.6427 3.0084 3.9630 0.8219 8.4528 7.7176 5.1319 1.1788 2.8302 3.9219 4.4823 16.1843 6.5791 3.3403 7.1323 0.9725 3.7663 1.2274 4.9495 3.2286 3.2060 6.1772 6.5900 8.0929 1.6863 5.1081 5.9771 5.4257 2.3883 2.4513 3.3725 5.4954 3.6540 5.5591 5.1683 6.4811 1.2341 6.1479 9.9176 13.7750 13.4682 32.2681 4.9283 1.9063 4.2428 3.7398 15.1790 32.1354 13.0476 1.6520 3.0486 1.1606 4.7818 10.9719 1.5632 2.2617 3.3693 1.1402 2.8359 0.2713 3.5961 18.9943 18.3203 27.1873 6.1613 25.7349 28.3927 29.3313 7.0458 10.0330 2.4317 27.2391 4.3778 46.9321 1.8226 12.7551 3.9190 9.7049 15.8754 1.0084 4.8254 5.7381 43.2954 7.6757 45.2307 50.5153 12.3222 102.4960 113.7484 110.7442 131.1825 90.9245 161.0773 43.5825 12.5406 57.5593 76.0176 35.6132 69.3745 109.8189 59.8123 94.5869 86.3584 59.7089 71.8970 91.2181 31.6524 76.6773 70.2671 80.1051 52.0685 23.5981 53.8319 26.3182 28.1794 45.6212 73.6307 54.6412 25.7668
0.7465 0.7495 0.7367 0.7170 0.6362 0.6556 0.4352 0.6634 0.6945 0.7082 0.6618 0.6996 0.7378 0.7404 0.6211 0.3737 0.5997 0.2789 0.7090 0.5434 0.1146 0.7209 0.6586 0.1064 0.1933 0.3082 0.5522 0.1541 0.5348 0.1463 0.7429 0.5603 0.3410 0.2634 0.7382 0.1639 0.1314 0.0696 0.4240 0.7427 0.5216 0.4382 0.5053 0.5798 0.3276 0.1125 0.1061 0.1552 0.6524 0.2511 0.2080 0.6196 0.2935 0.1134 0.2225 0.0736 0.1094 0.5868 0.5080 0.3563 0.4642 0.7017 0.1043 0.7113 0.6178 0.2987 0.4662 0.0919 0.5713 0.7270 0.5300 0.6800 0.3329 0.4952 0.7497 0.5365 0.6233 0.1716 0.6133 0.4911 0.7094 0.7493 0.4834 0.1811 0.7453 0.2864 0.4865 0.5660 0.6781 0.4121 0.7078 0.5233 0.5020 0.3842 0.7071 0.3275 0.1642 0.5319 0.4952 0.7285 0.6636 0.5498 0.7479 0.7010 0.7495 0.7398 0.7329 0.6718 0.7480 0.7470 0.6187 0.6690 0.5947 0.3732 0.5199 0.5074 0.6324 0.5572 0.7331 0.5763 0.7496 0.6959 0.7304 0.5890 0.6848 0.5933 0.7256 0.7077 0.7271 0.7396 0.4753 0.7364 0.7406 0.6404 0.7351 0.7384 0.6066 0.7327 0.7488 0.6209 0.2799 0.6945 0.3155 0.2453 0.7207 0.3335 0.5450 0.5489 0.7078 0.1137 0.2723 0.2687 0.3045 0.3418 0.0120 0.1667 0.0327 0.5010 0.1332 0.0131 0.2444 0.1499 0.6386 0.6751 0.1592 0.7393 0.2426 0.7498 0.1514 0.1918 0.0518 0.7310 0.4914 0.0551 0.2503 0.6763 0.6636 0.2845 0.7395 0.6930 0.7487 0.6756 0.4951 0.1209 0.6522 0.1585
0.8549 0.8568 0.8484 0.8352 0.7776 0.7920 0.6065 0.7976 0.8197 0.8292 0.7965 0.8233 0.8491 0.8508 0.7662 0.5441 0.7498 0.4362 0.8297 0.7041 0.2056 0.8378 0.7942 0.1923 0.3239 0.4711 0.7115 0.2670 0.6969 0.2553 0.8525 0.7182 0.5086 0.4170 0.8494 0.2816 0.2322 0.1301 0.5955 0.8524 0.6856 0.6094 0.6714 0.7340 0.4936 0.2022 0.1918 0.2687 0.7896 0.4014 0.3444 0.7652 0.4538 0.2036 0.3641 0.1371 0.1972 0.7396 0.6738 0.5254 0.6341 0.8247 0.1889 0.8313 0.7638 0.4599 0.6360 0.1683 0.7272 0.8419 0.6928 0.8095 0.4995 0.6624 0.8570 0.6983 0.7679 0.2930 0.7603 0.6587 0.8300 0.8567 0.6517 0.3066 0.8540 0.4453 0.6545 0.7228 0.8082 0.5837 0.8289 0.6871 0.6684 0.5551 0.8284 0.4934 0.2822 0.6944 0.6624 0.8429 0.7978 0.7095 0.8558 0.8242 0.8568 0.8504 0.8458 0.8037 0.8559 0.8552 0.7644 0.8017 0.7458 0.5436 0.6841 0.6732 0.7748 0.7157 0.8460 0.7312 0.8569 0.8207 0.8442 0.7413 0.8129 0.7447 0.8410 0.8288 0.8420 0.8503 0.6444 0.8482 0.8510 0.7808 0.8473 0.8495 0.7552 0.8457 0.8563 0.7661 0.4374 0.8197 0.4797 0.3940 0.8377 0.5002 0.7055 0.7088 0.8289 0.2041 0.4281 0.4235 0.4669 0.5095 0.0238 0.2858 0.0634 0.6675 0.2351 0.0259 0.3928 0.2608 0.7795 0.8060 0.2746 0.8501 0.3905 0.8570 0.2629 0.3219 0.0986 0.8446 0.6590 0.1045 0.4004 0.8069 0.7978 0.4430 0.8503 0.8187 0.8563 0.8064 0.6623 0.2157 0.7895 0.2736
298.150
1.00000
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64
6 6 6 6 1 6 7 6 8 6 1 6 7 6 6 6 6 7 1 1 6 6 6 8 6 6 6 7 7 6 6 6 35 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1
12.00000 12.00000 12.00000 12.00000 1.00783 12.00000 14.00307 12.00000 15.99491 12.00000 1.00783 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 14.00307 1.00783 1.00783 12.00000 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 14.00307 14.00307 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 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
10261.6866 21474.5571 27627.1077
0.99942 0.03379 0.00367 -0.03368 0.99904 -0.02790 -0.00460 0.02776 0.99960
1
0.00844 0.00403 0.00314
0.17587 0.08404 0.06533
12.22 21.31 34.11 51.78 64.28 72.23 89.97 96.56 107.20 116.48 129.08 162.92 168.85 175.99 188.03 218.31 220.06 247.44 268.62 285.15 300.20 335.75 347.50 367.77 380.09 397.17 402.19 424.93 444.11 451.13 473.67 494.87 516.61 522.23 548.31 566.70 614.79 650.48 665.14 676.76 697.11 720.57 731.99 776.47 791.35 831.61 848.23 956.79 966.33 985.05 1053.51 1099.67 1117.07 1151.28 1179.91 1194.76 1223.96 1235.22 1251.74 1256.96 1267.95 1294.76 1324.51 1344.22 1352.52 1375.57 1395.13 1416.98 1463.99 1467.10 1502.33 1510.90 1525.55 1555.22 1569.05 1579.33 1595.03 1615.59 1616.26 1627.62 1640.76 1644.21 1663.04 1671.60 1689.72 1732.10 1743.58 1761.76 1774.12 1779.22 1829.46 1837.23 1854.01 1865.90 1903.19 1909.59 1920.33 1952.40 1975.55 1994.68 2002.32 2010.18 2043.62 2054.44 2081.71 2086.26 2087.64 2102.12 2118.30 2150.54 2158.63 2168.96 2180.58 2193.98 2194.80 2211.12 2218.88 2236.17 2244.89 2248.27 2249.72 2252.06 2254.63 2256.31 2260.31 2275.68 2278.01 2314.85 2338.96 2345.28 2345.91 2346.84 2349.99 2351.63 2353.02 2357.44 2361.43 2364.25 2365.83 2366.90 2370.97 2376.74 2382.46 2382.79 2398.25 2407.82 2468.64 2506.06 2629.34 2727.37 2760.69 4570.42 4592.67 4602.11 4609.73 4613.69 4614.44 4628.31 4632.97 4633.84 4661.97 4665.55 4699.96 4702.48 4703.48 4708.14 4715.37 4716.21 4721.28 4728.50 4731.77 4734.66 4736.46 4744.30 4754.66 4760.75 4774.25 4790.86 4802.29 4805.04 4807.63 4819.82 4846.79 5277.65 5368.85 5562.08
0.603840
0.633151
0.634095
0.539391
-3806.684660
-3806.655350
-3806.654406
-3806.749110
3.176388D-04
MUNgauss
RevisionA2.1
retrievium
21-May-2021
DUDE CCC[C@H](C)NC(=O)[C@H]1CN(CC12CC[NH2+]CC2)C(=O)c3c(c(nn3CC)C)Br C39673789
RHF
6-31G(d)
(6D,10F)
C1
468.197412
|X|Y|Z|
67.837450 104.201134 35.772448
63.235876
16
|36.858105|
|12.462838|36.858105|
|7.489503|12.449295|36.858105|
|4.847149|7.389917|12.446710|36.858105|
|4.556409|6.909983|8.880004|17.626378|0.500000|
|3.753088|4.856605|7.503614|12.465686|0.247515|36.858105|
|4.284059|6.259252|7.774032|12.986874|0.258521|7.729538|53.358707|
|3.446913|4.703430|5.183238|7.710864|0.205887|5.855865|19.352270|36.858105|
|3.137871|4.192475|4.549823|6.744294|0.213375|5.504214|11.544669|15.789150|73.516695|
|2.967246|3.766005|3.942689|4.977584|0.130094|4.220854|10.660279|12.476231|14.248304|36.858105|
|3.156665|3.947488|4.076495|4.806856|0.120085|4.028159|10.383383|8.865235|10.474151|17.570542|0.500000|
|2.473664|3.007815|3.275391|4.108693|0.107018|3.931597|7.637132|7.578403|11.101058|12.166256|0.241675|36.858105|
|2.165103|2.575490|2.705818|3.274229|0.089149|3.122182|5.648010|5.491260|9.224156|7.937018|0.168891|13.049849|53.358707|
|2.255851|2.715301|2.759460|3.335706|0.094468|3.039614|5.712821|5.844541|10.560426|7.948111|0.161350|8.095317|17.935233|36.858105|
|2.651895|3.263361|3.212601|3.829792|0.106906|3.270594|7.049033|7.363737|11.523431|12.190098|0.242403|7.686744|11.065904|12.372319|36.858105|
|2.855263|3.557930|3.307950|3.854019|0.113696|3.149381|6.647391|6.518841|11.433006|7.262390|0.168063|4.977759|6.946636|7.426433|12.383264|36.858105|
|2.426235|2.872923|2.649343|2.963610|0.087392|2.525771|4.781401|4.306278|7.830877|4.804164|0.119221|3.840435|5.797291|6.077954|7.495249|12.497983|36.858105|
|2.279694|2.619991|2.411728|2.618283|0.074776|2.264206|4.247537|3.650960|6.269693|4.335622|0.115504|3.567026|5.407768|5.149152|6.449114|7.646923|12.630337|53.358707|
|2.066811|2.332338|2.152431|2.315049|0.066357|2.033371|3.657500|3.086910|5.404365|3.554747|0.094933|3.065727|4.697020|4.334179|4.919918|5.659578|9.163229|25.685431|0.500000|
|2.451103|2.794440|2.511205|2.663566|0.075558|2.269359|4.315692|3.585279|6.011854|4.178120|0.116373|3.343812|4.822413|4.358787|5.733882|6.982411|9.206994|25.681283|0.328506|0.500000|
|2.168229|2.487816|2.363154|2.593931|0.072283|2.292341|4.313740|3.743199|6.220985|4.876720|0.131681|4.199313|6.687715|6.074342|7.428746|6.462186|7.559352|17.193858|0.254553|0.255601|36.858105|
|2.461478|2.899855|2.800527|3.137905|0.085455|2.733587|5.553031|4.964949|7.670125|7.567346|0.210302|5.862031|8.694637|7.487171|12.325122|7.642728|6.529395|10.480950|0.157848|0.194787|12.516654|36.858105|
|1.911425|2.211550|2.305322|2.686917|0.072805|2.607080|4.455899|3.990214|6.734024|5.354481|0.130449|7.581994|19.097953|7.847541|5.695871|3.997945|3.642319|4.936165|0.090598|0.089736|4.687199|5.532835|36.858105|
|1.788874|2.045414|2.089080|2.385629|0.065464|2.285862|3.880788|3.417162|5.875955|4.426929|0.111015|5.362157|11.547245|6.972872|5.194544|3.864713|3.782448|5.327908|0.100297|0.094322|5.256599|5.485385|15.788694|73.516695|
|1.801610|2.055241|2.183817|2.518024|0.067010|2.529365|4.082669|3.465904|5.782448|4.376228|0.112870|6.362807|10.676351|5.049089|4.177313|3.148479|2.861588|3.907304|0.072990|0.073475|3.548635|4.142949|12.797662|14.427758|36.858105|
|1.759034|2.002571|2.174179|2.527354|0.066932|2.635717|3.990773|3.317017|5.621805|3.905323|0.100346|5.706257|8.285098|4.208705|3.542980|2.792324|2.511401|3.346825|0.062942|0.063748|2.898009|3.355608|7.306389|9.489173|13.889576|36.858105|
|1.621893|1.812712|1.962305|2.220676|0.058456|2.327755|3.438362|2.750751|4.629778|3.173038|0.085035|4.222421|5.887902|3.273171|2.903821|2.365240|2.165044|2.942396|0.055987|0.056761|2.530056|2.864657|5.169269|7.569569|8.604115|13.540115|36.858105|
|1.586762|1.760516|1.875478|2.088647|0.055023|2.139976|3.262544|2.601421|4.330710|3.078896|0.084418|3.936325|5.644743|3.198668|2.895718|2.349895|2.184048|3.045358|0.058170|0.058812|2.674511|2.993002|5.261167|8.126843|8.625366|8.612609|14.595004|53.358707|
|1.680065|1.881926|1.982186|2.223147|0.058871|2.227605|3.552606|2.905767|4.807012|3.599799|0.097873|4.684854|7.210991|3.918793|3.483478|2.728048|2.540953|3.585344|0.067941|0.068356|3.268908|3.691923|7.657638|11.583715|14.138161|8.779410|8.982378|19.604157|53.358707|
|1.619228|1.793922|1.852261|2.036222|0.054176|2.000003|3.245708|2.628450|4.338009|3.267299|0.091209|3.893126|6.033619|3.581767|3.313633|2.645713|2.539221|3.728122|0.071496|0.071260|3.485765|3.766015|6.144307|11.157041|7.469247|5.276983|5.459341|10.878377|17.758534|36.858105|
|1.452518|1.597193|1.638093|1.792050|0.048300|1.764555|2.795876|2.263750|3.832153|2.715377|0.074474|3.146030|4.993414|3.141482|2.839420|2.359529|2.338670|3.428561|0.067536|0.064963|3.120275|3.162964|4.935678|9.913134|5.533435|4.325553|4.529094|8.278805|10.473582|12.511101|36.858105|
|1.517897|1.678235|1.832013|2.052258|0.053967|2.198719|3.086635|2.408493|4.096488|2.659439|0.071800|3.370834|4.538896|2.672344|2.419661|2.039712|1.873974|2.529517|0.048494|0.049249|2.117654|2.364598|3.720695|5.708645|5.177801|7.290354|12.735217|10.554156|7.288854|3.947771|3.518840|36.858105|
|1.807971|2.082635|2.309604|2.771114|0.074346|3.007232|4.236689|3.558709|6.341947|3.835446|0.094418|5.497087|7.496361|4.126073|3.401124|2.788214|2.466893|3.150356|0.059290|0.060060|2.605157|2.995797|5.362612|7.400098|6.491046|10.191330|6.536060|6.462906|6.470377|3.521677|3.114031|5.557209|2539.412838|
|17.551414|8.775463|6.790215|4.503548|0.120197|3.676763|5.145069|3.098971|5.157105|2.649369|0.076824|2.268524|2.721805|2.075054|2.379888|2.552424|2.200112|2.796872|0.052272|0.060652|1.957549|2.196333|1.774321|2.953892|1.684371|1.660986|1.536982|2.035356|2.138532|1.508076|1.362164|1.451958|58.753714|0.500000|
|17.539901|8.768194|6.782793|4.477757|0.111643|3.619096|5.612665|3.285715|5.202168|2.915694|0.088267|2.460077|2.907436|2.186885|2.569503|2.686636|2.292647|2.991257|0.055361|0.065718|2.128593|2.434637|1.903119|3.157453|1.813739|1.772105|1.648004|2.202739|2.321940|1.647545|1.469352|1.545847|61.272815|0.301844|0.500000|
|17.556769|8.777186|5.462147|4.019859|0.109081|3.172093|5.083871|3.154974|5.171567|2.789317|0.082312|2.317559|2.815836|2.183271|2.577792|2.836460|2.461600|3.172259|0.059010|0.070504|2.179111|2.429669|1.839751|3.096701|1.721301|1.666088|1.539226|2.064571|2.195705|1.570777|1.417457|1.436170|57.789430|0.301999|0.301750|0.500000|
|8.856720|17.516073|8.869180|6.828431|0.209245|4.572785|7.653505|4.599384|7.773861|3.604266|0.100846|2.891533|3.447787|2.734353|3.244019|3.694656|3.004275|3.626012|0.066223|0.078409|2.471862|2.823023|2.166212|3.588356|1.991497|1.940122|1.746085|2.302215|2.467392|1.728213|1.554148|1.616625|69.489486|0.210869|0.172864|0.212595|0.500000|
|8.863586|17.517266|8.827875|6.728178|0.171934|4.456301|9.490731|5.281456|7.930711|4.373467|0.131887|3.319440|3.847858|3.006065|3.780262|4.144420|3.256643|4.085106|0.072912|0.090456|2.846352|3.390621|2.412420|3.970568|2.213800|2.121984|1.912306|2.550719|2.759320|1.946222|1.718195|1.747582|73.704990|0.173028|0.210467|0.213078|0.303904|0.500000|
|6.860241|8.822727|17.474246|8.847698|0.174031|6.792661|9.646585|4.735227|7.121059|3.854468|0.115375|3.270806|3.627096|2.647927|3.082014|3.061076|2.480791|3.152597|0.057489|0.067196|2.315008|2.768161|2.301383|3.690605|2.216825|2.212180|2.019999|2.636590|2.768254|1.901197|1.666925|1.892165|78.627785|0.168928|0.203454|0.140227|0.173473|0.210540|0.500000|
|6.923723|8.877168|17.541644|8.950424|0.210791|7.117529|7.692277|4.207564|6.975305|3.288658|0.092703|2.850623|3.278418|2.451504|2.765825|2.863085|2.362495|2.926429|0.054035|0.061813|2.098819|2.430761|2.080615|3.372413|1.989454|2.003191|1.822762|2.360398|2.469480|1.694301|1.514108|1.724940|73.325018|0.205736|0.170314|0.141140|0.212081|0.173691|0.304826|0.500000|
|3.173530|4.029997|5.476033|8.809577|0.214387|17.578310|9.583880|6.255203|11.210530|4.473750|0.112931|4.401792|4.731692|3.342900|3.456171|3.259029|2.611539|3.150147|0.057786|0.063433|2.363548|2.817731|2.853476|4.386811|2.767226|2.932462|2.534306|3.116725|3.247158|2.106432|1.861223|2.385763|119.283416|0.085981|0.084853|0.077018|0.109231|0.106822|0.139705|0.143706|0.500000|
|3.626146|4.465137|6.808287|8.779381|0.173616|17.535710|9.412763|5.166337|8.145995|4.062010|0.112235|3.895448|4.140346|2.872807|3.100877|2.904335|2.358229|2.946874|0.054093|0.060533|2.228210|2.675001|2.588411|4.012233|2.572377|2.702554|2.425159|3.032897|3.121352|2.052156|1.793626|2.309249|102.747470|0.097907|0.101445|0.084789|0.111513|0.116566|0.201549|0.176206|0.300406|0.500000|
|3.686334|4.556684|6.829576|8.811955|0.213012|17.564772|7.616119|4.543203|8.015579|3.440606|0.091702|3.235978|3.653497|2.647371|2.810531|2.776522|2.288900|2.795708|0.051825|0.057290|2.055112|2.390839|2.289820|3.626250|2.229899|2.330759|2.088710|2.620171|2.705259|1.799217|1.608504|2.002719|90.711671|0.104911|0.097351|0.086337|0.122843|0.111052|0.166604|0.213193|0.301606|0.301308|0.500000|
|4.328162|5.954733|7.255604|9.003292|0.181402|6.508961|26.045159|9.453451|10.878859|7.514764|0.242466|5.519165|5.460701|3.905681|4.890758|4.417331|3.282283|4.143216|0.072840|0.087071|3.164619|4.150139|3.258867|5.037724|3.047522|2.958305|2.591923|3.385295|3.677144|2.483550|2.108002|2.322284|102.946419|0.103905|0.121857|0.104379|0.138903|0.193201|0.215080|0.145864|0.160642|0.185850|0.135925|0.500000|
|2.390713|2.839350|3.110590|3.741606|0.094768|3.668213|6.777865|5.857918|8.499434|8.623894|0.225957|17.651808|12.335029|5.892362|5.926909|4.105493|3.316883|4.393724|0.078090|0.085619|3.873250|5.338710|7.187342|9.061011|7.136318|6.367831|4.861576|6.251791|7.422359|4.394461|3.374055|3.777233|183.559166|0.060867|0.067294|0.062085|0.074365|0.086986|0.089110|0.075474|0.110841|0.105640|0.084508|0.146692|0.500000|
|2.460782|3.008769|3.394336|4.446774|0.116090|4.520787|7.858328|7.694338|12.264910|8.688188|0.181493|17.660097|12.390490|6.591243|5.918761|4.381526|3.429575|4.218214|0.075470|0.081126|3.479704|4.500007|6.024769|7.944427|5.547300|5.663402|4.151340|4.999185|5.618965|3.376215|2.824179|3.449165|222.052731|0.063601|0.067550|0.063328|0.081018|0.089589|0.093122|0.083273|0.149861|0.122513|0.101729|0.149819|0.302609|0.500000|
|2.043370|2.405412|2.409087|2.823946|0.080377|2.597915|4.652320|4.431795|8.099633|5.635918|0.127505|5.794943|12.493055|17.704860|8.542522|6.326955|6.263457|7.557160|0.134996|0.123844|6.759501|6.890052|7.609070|14.664207|4.792461|3.899577|3.113835|4.237107|5.248972|3.662722|3.338322|2.544828|126.088072|0.052464|0.055087|0.055558|0.067619|0.073528|0.064442|0.060252|0.078432|0.068661|0.064171|0.089856|0.131038|0.137020|0.500000|
|2.282125|2.777312|2.852868|3.545671|0.103594|3.254216|5.875478|6.196216|12.856944|6.963786|0.140272|7.040211|12.516726|17.593136|8.841874|7.034105|5.656690|6.038038|0.106792|0.106794|4.729905|5.490592|5.985215|9.461472|4.340527|3.901415|3.044447|3.937026|4.627711|3.061409|2.750716|2.558762|142.644794|0.058899|0.060713|0.061051|0.079167|0.083742|0.074563|0.071099|0.101859|0.083187|0.079083|0.106881|0.141645|0.185814|0.301015|0.500000|
|2.893200|3.676853|3.472484|4.202007|0.130607|3.414964|6.944892|7.075049|14.599521|6.558250|0.145642|4.775118|6.544576|6.887046|8.779711|17.644925|8.992765|7.605854|0.126934|0.143202|4.852498|5.526899|3.710374|6.266235|2.985989|2.729479|2.298644|3.050732|3.481857|2.431995|2.193556|2.007744|96.810343|0.072955|0.074327|0.079043|0.109786|0.114761|0.086786|0.084442|0.099763|0.084869|0.084062|0.121120|0.107236|0.124592|0.159700|0.214567|0.500000|
|3.295676|4.169183|3.677175|4.114641|0.119908|3.223075|7.148892|6.363415|10.309590|6.701092|0.174092|4.437001|5.789487|5.446107|8.777127|17.500506|8.887668|9.359866|0.143667|0.204074|5.681218|6.867245|3.456935|5.909317|2.843794|2.552715|2.207732|2.999991|3.435203|2.471144|2.191995|1.926214|86.173150|0.079811|0.085559|0.092092|0.119390|0.141904|0.094171|0.086607|0.089614|0.083015|0.079051|0.134587|0.106386|0.109459|0.132052|0.143643|0.304127|0.500000|
|2.180029|2.559226|2.421328|2.743110|0.081103|2.406817|4.353317|3.963421|7.480831|4.414961|0.106786|3.799158|6.089189|6.679582|6.725596|8.746841|17.632251|12.427732|0.225181|0.181294|6.892332|5.734815|3.879578|7.363586|2.983717|2.611084|2.230390|3.050564|3.564802|2.602137|2.440665|1.923323|87.876224|0.055697|0.057443|0.060928|0.074384|0.078762|0.063165|0.060788|0.070311|0.062384|0.060874|0.082671|0.090357|0.095480|0.213006|0.176718|0.213395|0.172998|0.500000|
|2.454310|2.874175|2.588199|2.834555|0.084908|2.401117|4.409045|3.811421|7.048464|3.984048|0.101515|3.232707|4.720332|4.614931|5.460245|8.768991|17.626484|12.367224|0.222556|0.225433|5.567169|4.908936|3.024585|5.552648|2.466638|2.210559|1.933889|2.646745|3.023394|2.223051|2.071555|1.700957|74.879502|0.062051|0.063609|0.070268|0.085245|0.089545|0.066617|0.064780|0.068204|0.061911|0.061384|0.083718|0.078973|0.082514|0.130615|0.126049|0.212623|0.215389|0.301491|0.500000|
|1.981650|2.267792|2.190297|2.433164|0.068274|2.195635|3.978327|3.495480|6.002860|4.462217|0.115515|4.147154|7.160404|6.640620|6.645575|5.652917|6.841444|12.361223|0.224363|0.180789|17.651867|8.759810|5.270952|11.507911|3.815280|3.065659|2.647873|3.810679|4.723491|3.699017|3.415285|2.196880|93.364312|0.050310|0.053925|0.055023|0.063063|0.070660|0.059435|0.054658|0.063777|0.059117|0.054929|0.080063|0.105095|0.096751|0.238913|0.141059|0.126659|0.131250|0.204202|0.141583|0.500000|
|2.058206|2.310878|2.186731|2.347646|0.064789|2.092552|3.843217|3.204922|5.282059|4.064600|0.115163|3.603754|5.541843|4.613464|5.431615|4.882314|5.567795|12.367881|0.221768|0.226046|17.625454|8.772419|4.090562|8.226064|3.271688|2.682065|2.407994|3.532651|4.285335|3.502083|3.158477|2.028867|80.605688|0.051625|0.056686|0.057811|0.063206|0.073249|0.060201|0.054237|0.059359|0.057142|0.052484|0.079830|0.096332|0.084141|0.140020|0.104348|0.107426|0.128473|0.142107|0.126523|0.301583|0.500000|
|2.711624|3.179770|2.996976|3.253159|0.087265|2.769518|5.806461|4.865112|7.238661|6.977168|0.226735|5.070932|6.750514|5.482050|8.800559|6.904739|5.741488|9.429695|0.144258|0.205454|8.904098|17.507075|4.368670|7.561768|3.555596|2.985649|2.619755|3.727743|4.456075|3.365814|2.827905|2.207449|91.671472|0.066036|0.075157|0.074839|0.084399|0.106453|0.083176|0.071289|0.077357|0.075948|0.067312|0.124873|0.134369|0.112120|0.138791|0.123308|0.140733|0.203888|0.132797|0.129190|0.173276|0.216068|0.500000|
|2.280969|2.648296|2.626085|2.941295|0.078722|2.648094|5.158009|4.500180|6.925015|6.954418|0.200155|6.387627|9.752941|6.935644|8.715646|5.518007|4.882363|7.642405|0.127313|0.143747|9.032224|17.611940|6.857958|11.833837|5.076147|3.881527|3.310135|4.832192|6.231818|4.748641|3.763612|2.652622|110.914422|0.057010|0.063518|0.061972|0.070802|0.084541|0.073414|0.063812|0.076341|0.073316|0.064213|0.109647|0.174691|0.130736|0.180178|0.139979|0.122905|0.140129|0.127980|0.107808|0.214475|0.213398|0.304373|0.500000|
|1.724192|1.921399|1.962222|2.157992|0.057529|2.080341|3.497641|2.866332|4.683048|3.687685|0.103728|4.268487|6.781707|4.092630|3.867335|3.012839|2.902536|4.372003|0.082918|0.083022|4.299868|4.665871|6.933187|13.332011|7.025547|4.785765|4.560799|8.015542|12.531938|17.658488|8.839755|3.401922|114.952394|0.044278|0.048634|0.046651|0.051417|0.058570|0.055772|0.049437|0.060609|0.058947|0.051720|0.074486|0.132037|0.098976|0.117427|0.093770|0.075220|0.077858|0.082073|0.069480|0.126342|0.121132|0.113147|0.173496|0.500000|
|1.598362|1.753427|1.813294|1.967128|0.051903|1.939004|3.116207|2.465024|4.029003|3.017830|0.086502|3.510625|5.115252|3.102257|2.980860|2.425762|2.313540|3.409000|0.065433|0.066420|3.119503|3.400769|4.772370|8.363219|5.814086|4.597050|5.096315|10.365066|12.701483|17.632096|8.821534|3.886988|108.145127|0.041352|0.045542|0.043029|0.046575|0.052773|0.052221|0.046142|0.056154|0.055872|0.048585|0.067117|0.112651|0.085667|0.086506|0.074977|0.062049|0.064155|0.064890|0.056979|0.089164|0.088713|0.087669|0.116950|0.301807|0.500000|
|1.375693|1.505448|1.554704|1.697340|0.045682|1.692026|2.615729|2.096450|3.567275|2.460308|0.067443|2.868516|4.431413|2.783983|2.517834|2.123296|2.090652|3.016323|0.059550|0.057605|2.667073|2.730510|4.217793|8.006321|5.014044|4.261510|4.788343|8.912106|9.510842|8.840696|17.590927|3.839389|104.822406|0.036029|0.038716|0.037189|0.040678|0.044638|0.044042|0.040174|0.049638|0.047961|0.043063|0.054743|0.085810|0.073286|0.080932|0.069338|0.055560|0.055104|0.060538|0.052023|0.080149|0.074528|0.068872|0.088323|0.173471|0.211580|0.500000|
|1.454078|1.608357|1.645698|1.815294|0.049375|1.782787|2.829478|2.327082|3.996993|2.785675|0.074752|3.237939|5.384361|3.434372|2.989777|2.486584|2.498135|3.630152|0.071971|0.067584|3.306592|3.274422|5.487976|12.012968|5.708776|4.393034|4.316893|7.248902|9.395028|8.833465|17.599669|3.357289|110.659121|0.037927|0.040579|0.039474|0.043801|0.048010|0.046114|0.042293|0.052603|0.049843|0.045182|0.058534|0.093447|0.081028|0.104568|0.083364|0.064459|0.063141|0.073842|0.061088|0.104221|0.091130|0.079485|0.106621|0.212531|0.173201|0.299974|0.500000|
|1.409108|1.537602|1.561946|1.689353|0.045597|1.650222|2.625210|2.106715|3.560142|2.511669|0.069774|2.807406|4.376089|2.859962|2.658173|2.251964|2.266609|3.391682|0.067593|0.064706|3.077053|3.032647|4.109688|8.386078|4.338771|3.508212|3.652117|6.378882|7.618547|8.873847|17.550930|2.976993|90.585683|0.036661|0.039652|0.038413|0.041553|0.046038|0.044183|0.040136|0.047930|0.046576|0.041976|0.055156|0.083110|0.069957|0.084988|0.069725|0.057758|0.058673|0.065250|0.056170|0.092640|0.089176|0.076478|0.098909|0.212124|0.212794|0.301086|0.300473|0.500000|
|1.444504|1.596636|1.738944|1.953772|0.051940|2.099912|2.902257|2.279982|3.952282|2.477052|0.065951|3.104682|4.282178|2.571869|2.290349|1.956654|1.813031|2.426974|0.046817|0.047034|2.010995|2.211843|3.487533|5.450627|4.629664|6.436189|8.915191|8.214038|6.250052|3.507654|3.285551|17.566899|192.052595|0.038567|0.040621|0.038045|0.043061|0.045937|0.049436|0.045793|0.063757|0.060515|0.053628|0.059854|0.093119|0.089706|0.068688|0.069464|0.053988|0.051029|0.052143|0.045898|0.058479|0.053294|0.057068|0.067972|0.085158|0.093718|0.100242|0.089604|0.077528|0.500000|
|1.439729|1.575678|1.707220|1.882789|0.049483|1.999967|2.820338|2.176333|3.685439|2.406079|0.065982|2.951959|3.987506|2.402528|2.213679|1.884846|1.748549|2.387919|0.046025|0.046728|1.998286|2.207270|3.292002|5.212538|4.427324|5.507620|8.987707|10.126802|6.741550|3.891847|3.529700|17.618356|144.409117|0.038260|0.040902|0.037974|0.042065|0.045608|0.049203|0.044742|0.059414|0.058546|0.050950|0.059384|0.092147|0.082303|0.064260|0.063490|0.051210|0.049827|0.049649|0.044297|0.057351|0.053876|0.057775|0.068835|0.091495|0.110800|0.110258|0.090865|0.084078|0.300545|0.500000|
|1.589258|1.758953|1.947484|2.187062|0.056951|2.389001|3.265877|2.510120|4.243480|2.722715|0.073838|3.445702|4.430561|2.621110|2.412381|2.042603|1.851548|2.480583|0.047311|0.048619|2.056429|2.327077|3.469450|5.255607|4.626862|6.470235|8.902547|8.156508|6.218180|3.473682|3.041580|17.566595|191.941862|0.042334|0.045099|0.041474|0.046835|0.050608|0.056230|0.051050|0.072123|0.070655|0.060299|0.068510|0.108146|0.100370|0.068135|0.070472|0.056187|0.053976|0.052376|0.046866|0.058577|0.054547|0.061011|0.071816|0.086049|0.096228|0.089634|0.080996|0.073164|0.302269|0.300340|0.500000|
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