Version2.0
2020-02-29T03:00:30Z
10.1021/jm300687e
Gaussian16
RevisionB.01
PWARBURT
17-Dec-2019
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)F)CN3CC[NH+](CC3)Cc4ccc5c(c4)OCO5 C20557922
RHF
6-31G(d)
(6D,7F)
CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)F)CN3CC[NH+](CC3)Cc4ccc5c(c4)OCO5
C01[X(C26H30F1N4O5)]
192
C1
600
CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccc(cc1)F
CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccc(cc1)F
CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc3ccc4OCOc4c3)NC(=O)N[C@H]1c5ccc(F)cc5
InChIKey=JIIWNXTVJPBJHZ-DEOSSOPVSA-O
InChI=1S/C26H29FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24H,2,9-12,14-16H2,1H3,(H2,28,29,33)/p+1/t24-/m0/s1
InChI=1/C26H29FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24H,2,9-12,14-16H2,1H3,(H2,28,29,33)/p+1/t24-/m0/s1/fC26H30FN4O5/h28-30H/q+1
CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)F)CN3CC[NH+](CC3)Cc4ccc5c(c4)OCO5
C01[X(C26H30F1N4O5)]
192
C01
600
CCOC(=O)C1=C(CN2CC[NH+](CC2)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccc(cc1)F
CCOC(=O)C1=C(CN2CC[NH](CC2)Cc2ccc3c(c2)OCO3)NC(=O)N[C@H]1c1ccc(cc1)F
CCOC(=O)C1=C(CN2CC[NH](CC2)Cc3ccc4OCOc4c3)NC(=O)N[C@H]1c5ccc(F)cc5
InChIKey=YCVVJZRVEJMQIW-DEOSSOPVSA-N
InChI=1S/C26H30FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24,30H,2,9-12,14-16H2,1H3,(H2,28,29,33)/t24-/m0/s1
InChI=1/C26H30FN4O5/c1-2-34-25(32)23-20(28-26(33)29-24(23)18-4-6-19(27)7-5-18)15-31-11-9-30(10-12-31)14-17-3-8-21-22(13-17)36-16-35-21/h3-8,13,24,30H,2,9-12,14-16H2,1H3,(H2,28,29,33)/t24-/m0/s1/f/h28-29H
3975.1074564276
-1693.3977318
1-A
20753.8946
131
469
600
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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11.11767
8.8460 -12.1604 -0.1454
15.0382
|XX|YY|ZZ|XY|XZ|YZ|
-149.7298 -166.5776 -209.9049 4.1387 12.0952 -4.0052
|XX|YY|ZZ|XY|XZ|YZ|
25.6743 8.8264 -34.5008 4.1387 12.0952 -4.0052
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
285.4741 -133.6388 -71.6773 31.3829 8.0256 -45.3125 56.0154 -61.9780 -6.0310 13.1324
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
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0
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497.22002
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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|
7.8437 15.4512 16.3421 22.7014 26.6429 34.1117 42.1772 55.4036 70.3084 74.9490 77.2926 82.1076 98.2015 105.3899 121.6931 136.2631 158.9643 180.8967 190.5131 211.6184 219.0893 221.9756 264.7275 269.6414 279.5178 289.1880 308.1066 317.6213 341.2310 353.1148 360.4911 375.9447 382.1406 413.8489 425.2357 435.5591 459.2373 466.0891 467.2299 470.3090 483.5166 489.6922 498.2308 526.7232 565.8242 577.0524 587.3653 598.6174 600.2700 624.6453 648.8716 675.0448 690.3065 697.5519 705.1649 710.9942 769.2233 790.2215 799.0123 804.6662 824.8971 837.3564 856.6072 861.5341 876.0439 877.8490 894.4978 901.6152 906.4986 922.1412 928.6961 935.5670 941.1712 941.3582 964.6495 970.6777 988.0807 992.7208 1012.7242 1021.0270 1034.0201 1058.3759 1060.8374 1079.1282 1091.5047 1093.8819 1112.5848 1114.1749 1117.3922 1126.2895 1147.5884 1158.5259 1168.6159 1176.3958 1190.7788 1191.8987 1224.8751 1225.6990 1236.0375 1239.3316 1242.0540 1243.6587 1258.4034 1267.6995 1280.9246 1291.5066 1294.4206 1306.4180 1310.9405 1312.6179 1321.2252 1328.6475 1339.8553 1354.5160 1370.8536 1394.5652 1400.4718 1410.8423 1423.3533 1427.1746 1442.7309 1452.2295 1469.3716 1477.2491 1481.3604 1486.1163 1491.5422 1496.2563 1518.9982 1538.8799 1542.1970 1548.1601 1556.9846 1567.4144 1578.5538 1584.1006 1584.6625 1585.0053 1592.0410 1605.8933 1617.3511 1617.7419 1627.9089 1630.0686 1639.8530 1641.7081 1642.0039 1644.5731 1651.3491 1656.5750 1663.7924 1671.5502 1679.2519 1698.0044 1713.2983 1789.0561 1805.0672 1818.7191 1819.7739 1858.5180 1961.4846 2004.3495 3115.8926 3124.1421 3159.5017 3213.0729 3269.8333 3271.1869 3273.1120 3279.1164 3288.6910 3289.1649 3294.1119 3300.2056 3307.0110 3317.1260 3329.2992 3333.6198 3340.8747 3351.3653 3355.2695 3361.3369 3362.6800 3388.1173 3389.5007 3396.0346 3404.3780 3414.7887 3418.3787 3683.8235 3857.3691 3873.0282
7.6733 7.7917 5.0030 4.8081 3.9926 5.4640 5.1076 3.5236 3.9209 2.8125 2.7748 7.5604 5.3232 4.1660 4.8590 3.4752 6.0368 6.0724 5.9584 5.3435 7.0266 3.5545 4.1803 3.7040 2.2816 1.3996 4.3231 3.9528 4.7649 4.0151 5.5156 3.8549 3.7227 2.2445 4.4460 4.9704 4.6691 3.3845 3.3102 3.3159 2.8852 4.5982 3.8061 2.9088 1.9588 5.0528 3.3260 3.2945 2.3427 1.4314 2.7962 3.8839 5.6420 5.1914 4.3729 3.9876 3.9789 5.5904 4.2085 7.2569 5.6977 4.7171 3.7576 7.0070 4.6239 1.2643 3.6717 6.0523 2.8578 1.7921 2.9937 2.8779 1.6245 1.7577 1.7874 2.3508 1.7963 1.7059 2.8557 3.1548 2.9178 1.3498 1.9727 1.3896 2.1927 2.5215 1.4498 2.3079 7.0427 2.8767 1.6101 2.3686 3.0668 3.5141 2.5571 2.2148 1.8773 3.2799 2.3940 2.9891 2.4667 2.5787 1.5045 1.9553 2.6824 1.2538 1.5511 1.2845 2.0967 2.9622 2.6554 1.3925 1.5116 1.9513 1.4930 3.7473 1.3408 2.5986 1.4022 1.0942 1.3472 1.3303 1.5886 1.2791 1.5987 1.2583 2.4257 2.9528 1.2974 1.4396 2.1784 1.3865 1.2820 1.4368 1.3265 1.4816 2.0853 1.4397 1.2904 1.5480 1.9350 2.3390 1.1036 1.0451 1.6492 1.0667 1.1446 1.2318 1.1126 1.1231 1.1210 1.1014 3.3470 2.5736 1.1486 6.3937 6.3932 6.9836 5.5841 7.8682 12.2687 7.1493 1.0754 1.0744 1.0756 1.0381 1.0657 1.0609 1.0995 1.0611 1.0574 1.0625 1.0997 1.0890 1.0879 1.0897 1.1099 1.1110 1.1110 1.0921 1.0891 1.1105 1.1180 1.0897 1.0940 1.0922 1.0955 1.0956 1.0947 1.0782 1.0782 1.0791
0.0003 0.0011 0.0008 0.0015 0.0017 0.0037 0.0054 0.0064 0.0114 0.0093 0.0098 0.0300 0.0302 0.0273 0.0424 0.0380 0.0899 0.1171 0.1274 0.1410 0.1987 0.1032 0.1726 0.1587 0.1050 0.0690 0.2418 0.2350 0.3269 0.2950 0.4223 0.3210 0.3203 0.2265 0.4737 0.5556 0.5802 0.4332 0.4258 0.4321 0.3974 0.6497 0.5567 0.4755 0.3695 0.9913 0.6761 0.6956 0.4974 0.3291 0.6936 1.0428 1.5841 1.4883 1.2812 1.1877 1.3871 2.0568 1.5830 2.7684 2.2843 1.9487 1.6245 3.0643 2.0908 0.5741 1.7309 2.8987 1.3836 0.8978 1.5213 1.4841 0.8478 0.9177 0.9800 1.3050 1.0333 0.9905 1.7256 1.9378 1.8381 0.8908 1.3080 0.9534 1.5391 1.7777 1.0574 1.6880 5.1809 2.1500 1.2494 1.8731 2.4676 2.8653 2.1363 1.8538 1.6594 2.9032 2.1550 2.7050 2.2421 2.3500 1.4038 1.8514 2.5931 1.2322 1.5312 1.2917 2.1230 3.0071 2.7310 1.4483 1.5988 2.1093 1.6530 4.2939 1.5494 3.0476 1.6737 1.3131 1.6522 1.6530 2.0208 1.6446 2.0670 1.6374 3.1795 3.8949 1.7638 2.0086 3.0526 1.9579 1.8310 2.0797 1.9475 2.1905 3.0853 2.1310 1.9270 2.3521 2.9822 3.6065 1.7232 1.6362 2.6129 1.6939 1.8182 1.9629 1.7876 1.8159 1.8283 1.8132 5.5609 4.3719 1.9864 12.0574 12.2731 13.6101 10.8954 16.0125 27.8110 16.9224 6.1514 6.1783 6.3262 6.3145 6.7134 6.6886 6.9404 6.7225 6.7383 6.7723 7.0306 6.9884 7.0101 7.0648 7.2482 7.2746 7.3063 7.2269 7.2237 7.3925 7.4482 7.3703 7.4053 7.4218 7.4808 7.5272 7.5367 8.6206 9.4523 9.5368
0.4086 0.7041 0.5492 0.4919 0.1877 1.1440 0.8119 1.4352 0.6690 0.2802 12.2802 0.2403 1.5426 0.1475 2.2633 1.7139 1.2031 5.6238 3.9789 5.1272 3.3864 4.5750 2.4821 0.6885 1.2326 1.6773 7.7635 2.5991 4.6660 0.6529 6.2531 5.7089 4.9520 3.6349 5.0996 4.3333 1.2715 0.4016 0.8353 4.9611 0.2781 7.6522 11.4576 0.9612 6.0131 4.3219 0.8642 12.3500 17.5247 209.3411 14.2071 0.7773 1.0260 18.6013 4.2526 17.3128 14.3256 1.1182 10.7920 1.9819 26.4045 8.6883 9.5352 54.0653 5.9555 9.1984 28.1686 11.3680 13.1617 31.0576 35.2831 5.0425 24.0726 18.7910 63.4078 24.2340 52.0051 10.7652 7.4042 7.2935 88.9995 7.4747 10.3415 2.1861 16.0083 14.0802 0.9302 5.7399 57.5557 3.3604 6.2292 23.0661 33.8672 77.8199 101.8375 14.2765 57.9248 105.9264 62.1579 74.7141 23.4105 36.7151 6.6716 90.4239 16.2257 15.9627 3.8478 19.4864 22.1141 33.8191 154.6924 15.2848 13.7471 78.9736 35.7754 138.5550 40.3152 363.5149 14.8309 2.8791 0.7582 4.7389 7.3810 12.6260 26.2652 10.9941 304.5447 162.2997 29.5290 36.4424 58.4157 36.1905 93.4567 43.5100 75.9148 7.7783 11.9132 25.7813 23.9840 1.4993 64.8235 169.3431 3.8547 5.4226 41.0837 3.3615 1.9734 15.8832 9.0619 27.9027 16.5805 11.6041 341.3812 129.5926 2.4757 8.3240 14.5302 2.4732 51.1532 164.9115 518.5755 817.4682 11.4582 75.5584 78.0241 24.8016 9.5464 2.7197 37.5706 10.9429 89.0156 1.7907 29.4550 8.5245 5.6509 0.7785 38.7155 0.2483 6.7699 11.4246 1.7346 2.3272 30.0454 5.3750 1.5271 2.7290 3.5167 0.3776 0.8187 30.0228 82.1848 86.6648
1.5713 0.9882 2.4794 1.9649 1.5394 4.7032 1.8657 1.3707 0.6638 1.7730 0.8548 2.0367 0.7686 0.4137 0.2947 0.0613 1.1450 1.6837 0.2368 1.5505 0.3911 0.4599 1.9821 1.9304 0.5462 0.8555 1.1061 1.9702 2.5928 1.3705 1.4997 0.4978 2.0058 0.2030 1.5104 2.1054 0.8418 1.8740 0.2088 0.8684 3.3777 1.3627 0.9614 2.2262 1.5103 3.5570 1.0744 1.3700 0.8048 1.5561 2.0076 4.1439 4.2762 4.2419 2.7881 1.8770 3.0058 0.7500 0.9062 6.2849 1.0647 5.5376 13.5553 4.1753 9.9289 0.6852 3.9780 7.9064 19.7674 1.4614 8.9035 5.7364 3.9139 1.8227 1.5749 12.4847 1.9729 1.2583 3.5686 0.9034 10.5393 3.2653 2.7416 0.6918 2.4474 1.1044 0.7137 0.2588 0.7173 5.7711 1.0294 10.9478 11.1519 3.7299 4.4282 0.4196 2.3177 0.7968 1.5265 2.7910 19.0618 3.2324 1.6564 2.3222 4.1170 4.9024 0.8215 1.5111 5.4001 10.1846 4.9109 6.9528 4.3132 4.2948 3.6878 6.0600 4.9305 14.1318 2.8751 12.5850 2.4792 14.1058 2.7830 14.7191 0.7766 5.1228 15.1192 30.1295 2.8536 0.7595 6.3623 0.9651 8.1922 1.3572 9.4498 3.3924 0.4183 6.1988 5.5531 8.2200 14.0253 27.4926 5.6733 21.6769 10.5152 15.2533 12.7478 9.0099 3.6654 8.7359 16.0422 3.7032 1.1596 0.8199 25.9741 6.7660 39.5260 16.2082 17.9233 74.5195 28.4151 9.5556 8.9801 96.5545 89.8119 124.6080 75.1962 8.6014 83.3816 83.9158 188.6507 52.8446 97.8050 105.6794 61.5257 102.3428 28.7597 6.8592 55.1535 64.8413 59.6809 41.5600 108.8238 34.4441 48.7820 89.8594 73.2410 119.0452 76.8531 15.9837 78.9600 61.5693
0.7223 0.7392 0.7485 0.7439 0.7484 0.7500 0.6581 0.7462 0.7492 0.7170 0.7297 0.7155 0.7139 0.5255 0.6715 0.6562 0.7400 0.1192 0.7489 0.7500 0.7352 0.2209 0.7083 0.1668 0.3996 0.4671 0.5776 0.7132 0.1401 0.1955 0.6988 0.7493 0.6873 0.7482 0.7464 0.6086 0.4815 0.7015 0.6965 0.1326 0.1073 0.4716 0.5937 0.6734 0.7463 0.6787 0.6185 0.5825 0.5509 0.6184 0.4142 0.3189 0.7371 0.7446 0.5075 0.4733 0.2267 0.3067 0.7484 0.1053 0.2665 0.5852 0.1610 0.1337 0.0859 0.6627 0.2198 0.1915 0.1038 0.2303 0.3446 0.3185 0.4813 0.1587 0.4257 0.1887 0.5625 0.4378 0.3786 0.4458 0.2695 0.5813 0.7339 0.7454 0.6544 0.5480 0.6565 0.2091 0.5156 0.6366 0.7112 0.5561 0.5132 0.3313 0.6250 0.6370 0.1839 0.7073 0.5123 0.5697 0.0613 0.7488 0.5969 0.7177 0.6178 0.6484 0.7497 0.6503 0.6892 0.2248 0.4831 0.5969 0.5631 0.5852 0.7300 0.0859 0.1944 0.6012 0.3406 0.7289 0.7374 0.6310 0.5072 0.7495 0.4340 0.6103 0.2308 0.2168 0.3003 0.4728 0.6469 0.6408 0.5344 0.6028 0.5183 0.7021 0.7467 0.7392 0.7412 0.3874 0.7500 0.3733 0.7058 0.7237 0.3815 0.7344 0.5896 0.7303 0.6504 0.5624 0.6719 0.6260 0.1443 0.5531 0.4760 0.7466 0.5669 0.6533 0.6090 0.2521 0.2638 0.2163 0.7117 0.1932 0.1838 0.0490 0.2825 0.6037 0.5489 0.1274 0.1353 0.0445 0.5008 0.2462 0.2446 0.2430 0.5979 0.7023 0.7466 0.3659 0.2791 0.5135 0.7091 0.5621 0.3001 0.4803 0.1513 0.2772 0.1439 0.1820 0.3112 0.2133
0.8388 0.8501 0.8562 0.8531 0.8561 0.8571 0.7938 0.8547 0.8566 0.8351 0.8437 0.8341 0.8331 0.6889 0.8035 0.7924 0.8506 0.2129 0.8564 0.8571 0.8474 0.3619 0.8293 0.2859 0.5710 0.6368 0.7322 0.8326 0.2458 0.3271 0.8227 0.8567 0.8147 0.8560 0.8548 0.7567 0.6500 0.8246 0.8211 0.2341 0.1938 0.6410 0.7451 0.8048 0.8547 0.8086 0.7643 0.7362 0.7104 0.7642 0.5858 0.4836 0.8487 0.8536 0.6733 0.6425 0.3697 0.4694 0.8561 0.1906 0.4208 0.7383 0.2774 0.2359 0.1582 0.7971 0.3604 0.3214 0.1880 0.3744 0.5126 0.4831 0.6498 0.2739 0.5972 0.3174 0.7200 0.6090 0.5493 0.6167 0.4245 0.7352 0.8465 0.8541 0.7911 0.7080 0.7927 0.3458 0.6804 0.7779 0.8313 0.7147 0.6783 0.4978 0.7692 0.7783 0.3107 0.8286 0.6775 0.7259 0.1155 0.8563 0.7476 0.8356 0.7638 0.7867 0.8569 0.7881 0.8160 0.3671 0.6515 0.7476 0.7205 0.7384 0.8440 0.1582 0.3255 0.7509 0.5081 0.8432 0.8488 0.7737 0.6730 0.8568 0.6053 0.7580 0.3750 0.3564 0.4619 0.6420 0.7856 0.7811 0.6966 0.7522 0.6827 0.8250 0.8550 0.8501 0.8514 0.5584 0.8571 0.5436 0.8276 0.8397 0.5523 0.8469 0.7418 0.8441 0.7882 0.7199 0.8038 0.7700 0.2522 0.7123 0.6450 0.8549 0.7236 0.7903 0.7570 0.4027 0.4174 0.3556 0.8316 0.3238 0.3105 0.0934 0.4405 0.7529 0.7088 0.2260 0.2384 0.0853 0.6674 0.3951 0.3931 0.3909 0.7483 0.8251 0.8549 0.5358 0.4364 0.6786 0.8298 0.7197 0.4616 0.6489 0.2628 0.4340 0.2517 0.3080 0.4747 0.3516
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 65 66
6 6 8 6 8 6 6 7 6 8 7 6 1 6 6 6 6 6 6 9 6 7 6 6 7 1 6 6 6 6 6 6 6 6 6 8 6 8 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 15.99491 12.00000 15.99491 12.00000 12.00000 14.00307 12.00000 15.99491 14.00307 12.00000 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 18.99840 12.00000 14.00307 12.00000 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 15.99491 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
13031.5214 28886.1260 34609.3162
0.99996 0.00756 0.00517 -0.00765 0.99983 0.01683 -0.00504 -0.01687 0.99985
1
0.00665 0.00300 0.00250
0.13849 0.06248 0.05215
11.29 22.23 23.51 32.66 38.33 49.08 60.68 79.71 101.16 107.83 111.21 118.13 141.29 151.63 175.09 196.05 228.71 260.27 274.11 304.47 315.22 319.37 380.88 387.95 402.16 416.08 443.30 456.99 490.96 508.05 518.67 540.90 549.82 595.44 611.82 626.67 660.74 670.60 672.24 676.67 695.67 704.56 716.84 757.84 814.09 830.25 845.09 861.28 863.65 898.73 933.58 971.24 993.20 1003.62 1014.58 1022.96 1106.74 1136.95 1149.60 1157.74 1186.84 1204.77 1232.47 1239.56 1260.43 1263.03 1286.98 1297.22 1304.25 1326.76 1336.19 1346.07 1354.14 1354.40 1387.92 1396.59 1421.63 1428.30 1457.08 1469.03 1487.72 1522.77 1526.31 1552.62 1570.43 1573.85 1600.76 1603.05 1607.68 1620.48 1651.12 1666.86 1681.38 1692.57 1713.27 1714.88 1762.32 1763.51 1778.38 1783.12 1787.04 1789.35 1810.56 1823.94 1842.96 1858.19 1862.38 1879.64 1886.15 1888.56 1900.95 1911.63 1927.75 1948.85 1972.35 2006.47 2014.97 2029.89 2047.89 2053.39 2075.77 2089.43 2114.10 2125.43 2131.35 2138.19 2146.00 2152.78 2185.50 2214.10 2218.88 2227.46 2240.15 2255.16 2271.19 2279.17 2279.98 2280.47 2290.59 2310.52 2327.01 2327.57 2342.20 2345.31 2359.38 2362.05 2362.48 2366.17 2375.92 2383.44 2393.83 2404.99 2416.07 2443.05 2465.05 2574.05 2597.09 2616.73 2618.25 2673.99 2822.14 2883.81 4483.07 4494.94 4545.82 4622.90 4704.56 4706.51 4709.28 4717.92 4731.69 4732.37 4739.49 4748.26 4758.05 4772.60 4790.12 4796.34 4806.77 4821.87 4827.48 4836.21 4838.15 4874.75 4876.74 4886.14 4898.14 4913.12 4918.28 5300.20 5549.89 5572.42
0.589566
0.619728
0.620672
0.522124
-1692.808165
-1692.778004
-1692.777060
-1692.875608
3.305316D-04
MUNgauss
RevisionA2.0
retrievium
29-Feb-2020
DUDE CCOC(=O)C1=C(NC(=O)N[C@H]1c2ccc(cc2)F)CN3CC[NH+](CC3)Cc4ccc5c(c4)OCO5 C20557922
RHF
6-31G(d)
(6D,10F)
C1
497.220024
|X|Y|Z|
72.198490 46.258886 115.763817
72.850417
29
|36.858105|
|12.587331|36.858105|
|8.003635|13.308510|73.516695|
|5.270047|8.126427|25.551201|36.858105|
|4.655617|7.297593|15.365499|15.962362|73.516695|
|4.017844|5.163455|14.233397|12.871613|14.457850|36.858105|
|3.813969|4.439549|11.837613|7.576553|9.472480|14.252407|36.858105|
|3.013393|3.374148|8.021369|5.080333|7.228781|8.127808|13.787016|53.358707|
|2.639323|2.987295|6.750597|4.454745|6.807630|6.730091|7.793976|18.637320|36.858105|
|2.300434|2.535832|5.506909|3.489451|5.507246|4.737886|5.429915|11.528034|15.936784|73.516695|
|2.729782|3.216526|7.220554|5.158968|8.229639|7.886065|7.005733|11.304072|14.136589|14.965336|53.358707|
|3.131746|3.914071|9.078872|7.497713|12.118830|12.472472|7.739865|9.456139|7.706162|9.467365|17.849366|36.858105|
|3.140481|4.012539|8.806586|7.340367|13.754645|8.956010|5.818937|7.046939|5.810439|7.871808|12.669172|17.657861|0.500000|
|2.763341|3.395574|7.437287|5.710308|10.106252|7.501960|5.720351|7.392542|5.762636|7.928044|10.400455|12.411738|0.248197|36.858105|
|2.740641|3.431322|7.080275|5.364642|10.789041|5.738265|4.393820|5.427506|4.084370|5.994590|6.950804|7.520886|0.199966|13.674671|36.858105|
|2.394592|2.891323|5.747061|4.006178|7.832082|4.191295|3.519487|4.497602|3.351598|5.155212|5.316450|4.989506|0.132018|7.871944|13.763469|36.858105|
|2.163954|2.530798|5.083353|3.417783|6.302601|3.764813|3.370506|4.518143|3.377277|5.323498|5.107787|4.424930|0.111431|6.875252|8.011833|13.822961|36.858105|
|2.164900|2.503374|5.178090|3.477280|6.119428|4.117602|3.837032|5.432859|4.127404|6.505541|6.052952|4.961790|0.117215|7.868955|6.878706|7.917645|13.840424|36.858105|
|2.412534|2.833226|6.096006|4.265256|7.272156|5.557760|5.060694|7.356471|5.795214|8.480640|8.896996|7.437480|0.157662|13.691930|7.973439|6.880260|8.011133|13.736293|36.858105|
|1.932315|2.213172|4.332995|2.808154|5.180068|3.004818|2.769000|3.733600|2.770777|4.502488|4.069296|3.381735|0.087420|4.647468|5.308231|8.161441|14.342294|8.170179|5.307931|97.533100|
|4.314343|4.597472|11.979913|6.068231|7.850098|7.453704|12.553074|10.678655|5.089372|7.312273|6.144521|4.868374|0.113686|4.122733|3.487268|2.969587|2.876968|3.181632|3.843199|5.534484|36.858105|
|4.232870|4.512511|10.956279|5.559437|7.598490|6.081208|7.777964|7.690791|4.073446|6.044019|5.148474|4.294346|0.101608|4.043631|3.585445|3.162738|3.082968|3.337960|3.844690|5.991586|13.076965|53.358707|
|4.381398|4.213514|9.095465|4.295490|6.236120|4.302372|5.083267|5.574616|3.173020|4.931552|4.039467|3.275621|0.081239|3.118049|2.888433|2.633452|2.571041|2.714857|2.995717|5.174314|7.870579|17.970316|36.858105|
|3.925569|3.832727|7.621644|3.754754|5.785422|3.613373|3.936001|4.487581|2.693485|4.241259|3.525796|2.907981|0.073367|2.909788|2.813298|2.657780|2.596179|2.660037|2.815349|5.341800|5.091165|10.691390|12.524266|36.858105|
|3.077496|3.136176|6.301345|3.341816|5.272719|3.382129|3.694460|4.434571|2.690381|4.282575|3.490163|2.849898|0.070865|2.984012|2.874862|2.808329|2.844099|2.939011|3.013517|5.937260|4.448628|9.054689|7.664173|12.706836|53.358707|
|2.807645|2.807890|5.643781|2.993170|4.714595|3.103501|3.485813|4.331753|2.624288|4.248852|3.334691|2.648294|0.065762|2.742423|2.597011|2.537903|2.611842|2.750694|2.823769|5.495141|4.252883|8.105109|7.096877|9.308475|25.687487|0.500000|
|3.017561|3.246790|6.846335|3.858324|6.027087|4.112745|4.501052|5.406232|3.226737|5.026687|4.184451|3.482252|0.083784|3.796815|3.569671|3.480334|3.599716|3.816049|3.930168|7.277957|5.074549|10.679492|6.654051|7.725828|17.263086|0.259606|36.858105|
|3.234361|3.484936|7.879945|4.440414|6.522433|5.179146|6.439887|7.601693|4.114164|6.239452|5.073942|4.123734|0.095367|4.228127|3.681006|3.383263|3.478511|3.904197|4.375969|6.779337|7.804304|17.918265|8.003311|6.668177|10.453434|0.198222|12.544614|36.858105|
|2.706031|2.756795|5.272332|2.838332|4.671085|2.799705|2.929807|3.589944|2.271327|3.666820|3.006466|2.456358|0.062452|2.625962|2.624951|2.656186|2.691780|2.686713|2.653279|5.825679|3.327412|6.062678|4.953489|7.622361|17.093548|0.259078|7.553943|4.942214|36.858105|
|2.247830|2.304110|4.419802|2.441676|4.066941|2.475652|2.601146|3.314119|2.136641|3.510599|2.807407|2.248045|0.057073|2.445193|2.431318|2.523614|2.647788|2.662781|2.553122|5.901846|2.861294|4.931216|3.822593|4.978553|10.325836|0.204311|6.133852|4.264644|12.661797|36.858105|
|2.048264|2.058942|3.931969|2.152745|3.573960|2.200287|2.346440|3.045947|1.972659|3.292300|2.560015|2.006713|0.051143|2.143498|2.103605|2.162799|2.277002|2.325456|2.250449|5.089636|2.606324|4.333740|3.451469|4.253911|7.981266|0.182741|4.709102|3.678302|7.635246|13.768902|36.858105|
|1.789265|1.807576|3.444061|1.910517|3.201275|1.971760|2.094564|2.778122|1.832197|3.100064|2.374807|1.837533|0.046989|1.974521|1.936054|2.013556|2.152946|2.205731|2.102976|4.902574|2.272672|3.644762|2.815107|3.272506|5.748935|0.129424|3.764681|3.102463|5.014930|7.835813|13.609889|36.858105|
|1.709758|1.754876|3.346027|1.888197|3.198211|1.956374|2.051089|2.738710|1.830976|3.100849|2.392710|1.856321|0.047496|2.033834|2.011203|2.135321|2.322215|2.358951|2.192446|5.410675|2.169347|3.451705|2.575531|2.956366|5.161978|0.110678|3.637717|2.974766|4.486436|6.947771|8.090559|13.946798|36.858105|
|1.819489|1.898128|3.628389|2.072527|3.534840|2.140232|2.212001|2.924880|1.957584|3.277414|2.588478|2.040588|0.052094|2.284349|2.290731|2.479974|2.719295|2.711915|2.467304|6.421894|2.306700|3.726272|2.715347|3.166430|5.652178|0.114759|4.179946|3.254627|5.077197|8.055360|6.975450|7.910999|13.727965|36.858105|
|2.082185|2.183564|4.188528|2.380219|4.037797|2.430259|2.502359|3.229515|2.125486|3.499046|2.825577|2.271804|0.057743|2.548635|2.573934|2.766399|2.974190|2.936006|2.706644|6.846272|2.641408|4.432588|3.240197|3.971256|7.552947|0.144331|5.501048|3.898710|7.546595|13.525487|7.860771|6.722767|7.916770|13.972660|36.858105|
|1.666444|1.753403|3.339149|1.933983|3.341212|2.004013|2.045987|2.737147|1.869120|3.151620|2.491516|1.954970|0.050202|2.216635|2.242769|2.481954|2.772721|2.730848|2.418928|6.800318|2.084143|3.282438|2.345741|2.655150|4.511587|0.090791|3.476984|2.834507|3.841989|5.202920|4.694040|5.406036|8.552057|14.167861|7.801473|73.516695|
|1.506439|1.568365|2.973953|1.711752|2.952611|1.778487|1.829118|2.474880|1.701369|2.906216|2.252117|1.739662|0.044883|1.940211|1.943878|2.121118|2.355080|2.354216|2.116364|5.734477|1.870108|2.889328|2.089213|2.322863|3.845012|0.079499|2.892139|2.459170|3.195876|4.208484|4.218634|5.348886|8.578136|8.579715|5.353294|23.939300|36.858105|
|1.533145|1.576597|2.994589|1.701860|2.904217|1.769944|1.846352|2.497425|1.696930|2.904898|2.221372|1.706319|0.043892|1.871645|1.852360|1.979939|2.170961|2.205300|2.030781|5.141127|1.923395|2.984597|2.201174|2.456114|4.107290|0.087519|2.979437|2.541392|3.420210|4.684946|5.220120|7.798163|14.197857|8.565618|5.414801|14.919625|13.467508|73.516695|
|17.569721|8.910034|10.189368|4.280644|7.187180|3.347011|3.152367|3.514998|2.315888|3.642086|3.279846|2.739158|0.077488|2.464363|2.490211|2.211871|1.995534|1.973912|2.166112|4.059354|3.465686|4.704502|3.619673|3.409173|3.727290|0.069730|2.655924|2.770657|2.488785|2.087058|1.911766|1.680836|1.609317|1.708758|1.942894|2.796677|1.428110|2.578591|0.500000|
|17.551168|8.822968|12.707941|4.835448|7.445646|3.869461|3.822633|4.115233|2.591905|4.032151|3.575904|2.997230|0.081363|2.711622|2.677769|2.378467|2.178722|2.186680|2.414020|4.403505|4.600671|6.539696|5.387061|4.857799|4.864466|0.089809|3.373739|3.570403|3.097141|2.505397|2.278334|1.958842|1.851282|1.965565|2.274062|3.159263|1.602224|2.920983|0.301634|0.500000|
|17.575768|8.843516|12.868857|4.924779|7.541786|3.975975|3.894576|4.236575|2.726234|4.248835|3.788135|3.099830|0.086239|2.665711|2.581620|2.245287|2.052414|2.083974|2.346102|4.118769|4.443667|5.531356|4.177143|3.562782|3.878842|0.073867|2.814015|3.111343|2.478879|2.097971|1.939191|1.708344|1.628898|1.718284|1.943887|2.806625|1.438332|2.611062|0.301250|0.300320|0.500000|
|8.806122|17.623913|16.485075|7.209670|12.987075|4.699505|3.998821|4.230578|2.776293|4.214760|4.093999|3.724050|0.105895|3.414255|3.604551|3.093520|2.664020|2.571977|2.847785|5.272944|4.100755|5.887230|4.071910|3.970422|4.459682|0.079786|3.384631|3.460809|2.955637|2.440289|2.146252|1.875374|1.830740|2.002175|2.328256|3.286963|1.639469|2.913124|0.210972|0.211210|0.172855|0.500000|
|8.833463|17.645117|16.511349|7.388859|13.349810|4.834536|4.039509|4.326287|2.920061|4.433680|4.384410|3.889707|0.116263|3.301548|3.362199|2.806254|2.433720|2.398590|2.722437|4.790389|3.953672|5.086783|3.452885|3.157744|3.655179|0.067807|2.810218|3.021969|2.401613|2.056471|1.853294|1.649888|1.612615|1.740127|1.974629|2.891034|1.463171|2.601925|0.213118|0.172917|0.210751|0.302834|0.500000|
|2.829406|3.048995|7.012026|4.177407|6.077309|5.880897|9.233870|26.041322|9.536391|14.178245|8.209063|5.098439|0.113535|4.296394|3.336121|2.876022|2.940156|3.511422|4.459023|5.624590|7.489949|7.342545|4.110713|3.251360|4.398715|0.090206|3.832947|5.455559|2.597756|2.422135|2.267226|2.075442|2.025947|2.131163|2.331383|3.526750|1.812418|3.287482|0.067762|0.079949|0.082079|0.078054|0.079438|0.500000|
|2.434608|2.837766|6.094119|4.241387|7.156234|5.716470|5.127155|8.149611|9.629967|13.791142|26.006123|9.003158|0.222887|6.594642|4.738824|3.743578|3.625421|4.256493|5.933437|6.588113|3.655040|4.307407|2.570540|2.290000|3.108107|0.060889|2.698797|3.162730|2.006005|1.895852|1.738790|1.629883|1.652122|1.783507|1.924661|3.085865|1.578777|2.753321|0.060747|0.064855|0.068903|0.074486|0.080215|0.133814|0.500000|
|2.965881|3.846720|7.694820|6.009396|13.864440|5.695794|4.183217|4.985206|3.726540|5.494183|6.406188|7.021985|0.216340|8.915032|17.759857|8.965894|5.690052|4.958321|5.662719|9.622959|3.381473|4.675459|2.824279|2.751098|3.710550|0.068160|3.265450|3.360732|2.506496|2.285005|1.986574|1.819701|1.873856|2.117196|2.384581|3.665845|1.800189|3.066658|0.075343|0.078851|0.076851|0.113659|0.107355|0.085770|0.121920|0.500000|
|2.306414|2.772750|5.311229|3.599595|7.239739|3.573215|3.031546|3.840693|2.844282|4.451157|4.451970|4.069106|0.112393|5.604850|8.863275|17.739069|8.959389|5.650968|4.957816|16.687014|2.642423|3.856049|2.431210|2.501405|3.570113|0.065669|3.140990|2.976159|2.550707|2.422889|2.075727|1.937300|2.061359|2.400502|2.671323|4.306570|2.070769|3.412080|0.060086|0.063498|0.059568|0.083933|0.075250|0.069428|0.088072|0.214454|0.500000|
|1.972993|2.232397|4.570873|2.971995|5.168060|3.492484|3.404579|4.977182|3.777053|6.230485|5.258540|4.043206|0.096996|5.603698|4.956972|5.650026|8.963974|17.736996|8.852292|16.703753|2.916590|4.166442|2.545199|2.502771|3.832201|0.074653|3.602535|3.659563|2.596417|2.649585|2.347181|2.268785|2.456076|2.807727|2.954780|5.114117|2.502462|4.138733|0.050210|0.055704|0.053079|0.063394|0.059362|0.092633|0.104337|0.107651|0.124665|0.500000|
|2.329520|2.676725|5.806182|3.934681|6.478135|5.339028|5.329495|8.773056|7.336356|10.923118|9.937617|6.845401|0.142984|8.865204|5.648377|4.959006|5.703475|9.009012|17.744814|9.648759|3.994824|5.226916|2.991125|2.739396|3.989357|0.078058|3.773648|4.428440|2.540487|2.465247|2.215223|2.082417|2.152813|2.377647|2.573929|4.123692|2.061950|3.559584|0.057900|0.064914|0.063940|0.073301|0.071479|0.148325|0.182300|0.124011|0.107669|0.215940|0.500000|
|3.630986|3.705238|8.777364|4.568546|6.334501|5.605590|8.915450|10.587575|5.019055|7.620112|5.660855|4.155192|0.098048|3.596944|3.032514|2.648674|2.631043|2.956024|3.517582|5.143133|17.457790|12.268483|6.862882|4.535488|5.624017|0.115849|4.577754|7.006359|3.113899|2.756309|2.580445|2.274873|2.153371|2.249077|2.528784|3.612358|1.847494|3.411781|0.083692|0.107593|0.106312|0.092911|0.091405|0.249618|0.095677|0.080790|0.065734|0.077303|0.105311|0.500000|
|5.398120|5.479527|14.605812|6.310550|8.072242|6.674381|8.913984|8.114624|4.351247|6.409899|5.508773|4.401928|0.108674|3.647724|3.205916|2.726677|2.588061|2.786631|3.304343|5.036612|17.700216|12.552082|7.415394|4.853318|5.414962|0.104979|4.243885|5.692980|3.086463|2.623466|2.407761|2.100191|1.995921|2.111128|2.409987|3.401706|1.727357|3.159363|0.114804|0.158490|0.161820|0.127586|0.128048|0.158453|0.093165|0.089297|0.068720|0.070920|0.093714|0.302473|0.500000|
|3.679268|3.473171|7.307727|3.573074|5.300198|3.717380|4.517711|5.325237|3.043526|4.855675|3.770986|2.944652|0.073055|2.805671|2.570305|2.372536|2.361632|2.528255|2.769936|4.808959|6.822698|12.223257|17.394522|8.843598|9.295184|0.205882|5.775672|7.101804|4.559372|3.724141|3.536502|2.905137|2.604712|2.672766|3.111595|4.090275|2.083174|3.965870|0.086896|0.121543|0.101084|0.092403|0.082070|0.114446|0.067322|0.069212|0.060862|0.067151|0.078537|0.195372|0.174834|0.500000|
|5.529835|4.899402|10.262406|4.450146|6.425189|4.211331|4.812215|5.175004|3.013021|4.687086|3.900073|3.168508|0.080494|2.928907|2.746263|2.474194|2.370700|2.472621|2.743961|4.776138|7.334017|12.504062|17.615442|9.003586|7.621910|0.144416|4.972510|5.740442|4.133433|3.244005|2.970377|2.471432|2.274298|2.387428|2.804307|3.724980|1.882972|3.507214|0.121968|0.203315|0.146999|0.126757|0.108457|0.105019|0.069243|0.076383|0.064130|0.064032|0.075817|0.173519|0.232470|0.301994|0.500000|
|3.667683|3.418514|6.488164|3.179329|5.007380|3.040656|3.290966|3.862847|2.369263|3.797360|3.098414|2.510011|0.064318|2.498491|2.434289|2.323666|2.276494|2.320182|2.429835|4.763163|4.172975|7.689933|8.799693|17.621241|12.365535|0.225163|5.626317|4.986684|7.103039|4.774860|4.330930|3.296624|2.895882|3.014738|3.695307|4.479071|2.243851|4.280186|0.091092|0.127216|0.093243|0.097907|0.079570|0.078870|0.056637|0.066635|0.061537|0.061346|0.066108|0.107872|0.114615|0.215219|0.212637|0.500000|
|4.384550|4.420264|8.514568|4.164010|6.522637|3.790078|3.909349|4.348710|2.658441|4.141938|3.577746|3.038904|0.077688|3.063535|3.050336|2.873171|2.734163|2.731867|2.883245|5.600714|4.782824|9.634802|8.849743|17.631101|12.428504|0.181815|7.015392|5.846527|7.068107|4.598251|3.790375|2.990232|2.782056|3.056046|3.872746|4.636345|2.255902|4.154227|0.105980|0.152022|0.105448|0.133712|0.098580|0.085159|0.064636|0.084237|0.075957|0.070182|0.076169|0.113317|0.130353|0.173360|0.217034|0.299806|0.500000|
|2.579306|2.764682|5.706405|3.287786|5.279046|3.567957|3.874703|4.945708|3.051236|4.865100|3.932434|3.192532|0.077077|3.588601|3.377576|3.424979|3.716468|3.992072|3.910898|7.737939|4.157857|7.685029|4.979462|5.630746|12.360501|0.226416|17.664182|8.807362|7.017744|6.979982|5.263987|4.327966|4.324181|5.126175|6.773232|7.419271|3.385351|6.185617|0.064198|0.078696|0.067552|0.079928|0.068104|0.098728|0.071685|0.084219|0.085841|0.108775|0.105096|0.109116|0.097698|0.129862|0.109280|0.126812|0.143492|0.500000|
|3.200238|3.573552|7.467250|4.317389|6.892510|4.402356|4.483649|5.197656|3.184203|4.886941|4.295605|3.737861|0.090836|4.200086|4.133654|4.052914|4.045266|4.088785|4.169618|8.060265|4.778294|9.653280|5.851198|7.023440|12.411246|0.182132|17.629991|8.865397|7.000174|5.474204|4.103993|3.356833|3.337412|3.955923|5.281948|6.029865|2.777198|4.945958|0.078464|0.098448|0.081001|0.107047|0.085307|0.098748|0.077052|0.105378|0.102071|0.103263|0.106088|0.114364|0.114808|0.133777|0.131052|0.143436|0.210526|0.299697|0.500000|
|3.036288|3.389484|7.779610|4.735272|6.994586|6.039630|7.468030|9.309646|4.980024|7.306196|6.106529|5.001725|0.110214|5.335195|4.357845|3.932436|4.127973|4.890360|5.775509|7.728622|7.226850|12.451552|5.737194|4.978897|7.641766|0.145288|9.050066|17.633323|4.124572|3.739093|3.231827|2.830975|2.800337|3.106349|3.631268|4.967911|2.418124|4.349198|0.072746|0.090008|0.081622|0.093391|0.083623|0.173699|0.103655|0.106219|0.092652|0.124621|0.164081|0.178592|0.145597|0.144063|0.127864|0.109380|0.130866|0.213875|0.217751|0.500000|
|2.889681|3.010551|6.599781|3.660314|5.483008|4.276575|5.457199|7.151120|3.908216|6.187026|4.630757|3.557428|0.083480|3.592063|3.119805|2.915399|3.059461|3.482307|3.839710|6.110823|6.781778|12.225250|7.118362|5.798778|9.324295|0.207555|8.840179|17.390935|4.553253|4.158341|3.799123|3.246655|3.050434|3.220791|3.723631|4.961568|2.476362|4.645711|0.069642|0.088452|0.078874|0.081980|0.073821|0.155552|0.081547|0.079463|0.071990|0.094189|0.112535|0.200085|0.141411|0.210664|0.144324|0.130353|0.133919|0.214695|0.173375|0.301818|0.500000|
|2.712052|2.679559|5.004275|2.632468|4.340951|2.557953|2.679941|3.281931|2.086505|3.391179|2.760614|2.236341|0.057526|2.341207|2.342587|2.347432|2.351909|2.345082|2.339588|5.102675|3.091525|5.459251|4.761152|7.439514|12.422179|0.219667|5.595646|4.175036|17.627008|8.878134|7.124030|4.709696|4.025604|4.274829|5.689843|5.924921|2.886471|5.583624|0.070087|0.087421|0.068965|0.079467|0.064812|0.066485|0.051382|0.063084|0.063189|0.063032|0.062708|0.081139|0.081822|0.124414|0.114830|0.230913|0.187641|0.142687|0.146118|0.097314|0.110002|0.500000|
|2.822459|2.944560|5.552429|3.023987|5.068519|2.910825|2.950082|3.560233|2.277338|3.643330|3.074975|2.566132|0.065752|2.783641|2.861029|2.925879|2.908844|2.821460|2.762829|6.300660|3.258856|5.896749|4.587450|6.854664|12.381694|0.182393|7.120982|4.666020|17.631704|8.811147|5.632773|4.166483|3.987494|4.755150|7.155135|6.716463|3.071913|5.607196|0.072517|0.089025|0.070540|0.090151|0.071039|0.070216|0.057066|0.076377|0.079088|0.074462|0.071913|0.082593|0.084765|0.112128|0.110143|0.169214|0.208577|0.178413|0.218163|0.112657|0.113750|0.301770|0.500000|
|2.108490|2.079647|3.952337|2.126660|3.505357|2.160741|2.324841|3.001638|1.930996|3.226849|2.494188|1.946421|0.049762|2.040533|1.992105|2.016718|2.096103|2.149470|2.118157|4.631951|2.640896|4.372332|3.642017|4.505070|7.958993|0.192797|4.383220|3.584224|7.087455|8.919176|17.688826|8.932365|5.724941|5.003253|5.604899|6.597714|3.444845|7.439768|0.054687|0.065809|0.055655|0.059781|0.051800|0.062567|0.046952|0.052749|0.053766|0.059858|0.058314|0.073248|0.068546|0.106364|0.087555|0.134933|0.107898|0.128034|0.105569|0.085822|0.104464|0.212647|0.143032|0.500000|
|1.677419|1.679305|3.186727|1.759698|2.947455|1.817864|1.939198|2.591452|1.717241|2.930829|2.216135|1.697488|0.043579|1.803897|1.760756|1.818629|1.937469|1.994832|1.917364|4.402870|2.109182|3.315051|2.582837|2.928566|4.911922|0.112184|3.217624|2.770537|4.087777|5.590824|8.796121|17.757239|8.931743|5.627586|4.876647|7.768294|4.645073|12.215299|0.043934|0.050873|0.044804|0.048056|0.042788|0.054204|0.042411|0.046189|0.048651|0.057143|0.053183|0.059306|0.054525|0.075246|0.063792|0.083380|0.074033|0.100021|0.079998|0.070493|0.081745|0.111443|0.096034|0.213793|0.500000|
|2.169441|2.319329|4.442953|2.563608|4.404016|2.594073|2.612658|3.333994|2.208210|3.597962|2.983177|2.443407|0.062227|2.801661|2.896327|3.183544|3.409931|3.260234|2.951893|7.916417|2.702191|4.545992|3.227329|3.942975|7.210193|0.129864|5.686569|3.963213|6.896530|8.742440|5.591234|4.874786|5.636239|8.968984|17.729269|12.280992|4.661235|7.790948|0.056239|0.065367|0.055777|0.069632|0.058277|0.065752|0.056431|0.074161|0.086088|0.089533|0.076147|0.070519|0.068531|0.083731|0.078284|0.099215|0.111752|0.188123|0.166469|0.105293|0.100855|0.143598|0.213445|0.123032|0.106248|0.500000|
|1.432784|1.488216|2.793229|1.603913|2.786115|1.649950|1.683952|2.267142|1.567086|2.677641|2.088733|1.616681|0.042062|1.794825|1.816308|1.984607|2.174873|2.143328|1.934019|5.325730|1.720158|2.641601|1.922871|2.143383|3.468834|0.071098|2.573003|2.203889|2.916460|3.713786|3.723582|4.582594|6.579453|6.579499|4.583193|16.535817|17.647168|16.542285|0.037980|0.042229|0.037938|0.043341|0.038699|0.045994|0.040829|0.047122|0.054478|0.062677|0.052114|0.047048|0.044544|0.053051|0.048673|0.058035|0.058371|0.081452|0.069705|0.060157|0.061214|0.074655|0.079037|0.086745|0.114453|0.114753|0.500000|
|1.447322|1.512022|2.881593|1.670131|2.881590|1.752950|1.805843|2.474891|1.716510|2.954745|2.265369|1.733706|0.044653|1.940137|1.929460|2.110525|2.378573|2.405857|2.144730|5.833906|1.827079|2.786210|1.990149|2.168492|3.552588|0.073796|2.733294|2.382599|2.849087|3.612736|3.618780|4.452385|6.381795|6.381230|4.456139|16.553855|17.683856|16.556872|0.038054|0.042515|0.038585|0.043672|0.039383|0.050439|0.044341|0.049333|0.056887|0.072346|0.058439|0.050407|0.046708|0.055323|0.049908|0.057826|0.058426|0.089025|0.072722|0.066045|0.067081|0.071510|0.076316|0.084436|0.111676|0.112034|0.296822|0.500000|
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