Version2.1
2020-12-27T06:39:09Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
18-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE Cc1cccc(c1C)NC(=O)C[NH+](CCOC)CC(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N C11468765
RHF
6-31G(d)
(6D,7F)
Cc1cccc(c1C)NC(=O)C[NH+](CCOC)CC(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N
C01[X(C24H31N4O5)]
186
C1
557
COCC[NH+](CC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N)CC(=O)Nc1cccc(c1C)C
COCC[NH+](CC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N)CC(=O)Nc1cccc(c1C)C
COCC[NH+](CC(=O)Nc1cccc(C)c1C)CC(=O)N2C[C@@H](Oc3ccccc23)C(N)=O
InChIKey=GEYIXLCWFSSMHZ-OAQYLSRUSA-O
InChI=1S/C24H30N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/p+1/t21-/m1/s1
InChI=1/C24H30N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/p+1/t21-/m1/s1/fC24H31N4O5/h26-27H,25H2/q+1
Cc1cccc(c1C)NC(=O)C[NH+](CCOC)CC(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N
C01[X(C24H31N4O5)]
186
C01
557
COCC[NH+](CC(=O)N1C[C@@H](Oc2c1cccc2)C(=O)N)CC(=O)Nc1cccc(c1C)C
COCC[NH](C[C]([N]1C[C@@H](O[C]2[C]1[CH][CH][CH][CH]2)[C]([NH2])=O)=O)C[C]([NH][C]1[CH][CH][CH][C]([C]1C)C)=O
COCC[NH](CC(=O)N[C]1[CH][CH][CH][C](C)[C]1C)CC(=O)N2C[C@@H](O[C]3[CH][CH][CH][CH][C]23)C(N)=O
InChIKey=UPBWJEDDSRNGDC-OAQYLSRUSA-N
InChI=1S/C24H31N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21,27H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/t21-/m1/s1
InChI=1/C24H31N4O5/c1-16-7-6-8-18(17(16)2)26-22(29)14-27(11-12-32-3)15-23(30)28-13-21(24(25)31)33-20-10-5-4-9-19(20)28/h4-10,21,27H,11-15H2,1-3H3,(H2,25,31)(H,26,29)/t21-/m1/s1/f/h26H,25H2
3415.8444341519
-1518.8362119
1-A
20484.2078
121
436
557
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.02923 0.05430 0.05753 0.06687 0.06837 0.07524 0.08058 0.10119 0.10415 0.11248 0.12857 0.13637 0.14416 0.15422 0.15741 0.16100 0.16487 0.17048 0.17388 0.17539 0.17771 0.18290 0.20166 0.20429 0.20654 0.21142 0.21479 0.21866 0.22098 0.22637 0.22765 0.23282 0.23604 0.23839 0.24139 0.24328 0.24649 0.24802 0.25842 0.26395 0.26679 0.27377 0.27729 0.28377 0.29100 0.29179 0.29619 0.31451 0.31734 0.32552 0.33777 0.35154 0.35374 0.36211 0.36475 0.36983 0.38249 0.39525 0.39751 0.41367 0.42750 0.42934 0.43536 0.45447 0.45906 0.46575 0.47230 0.48109 0.49845 0.52323 0.52489 0.56696 0.58363 0.59463 0.59945 0.60999 0.61426 0.62354 0.63078 0.63546 0.63834 0.64449 0.64671 0.65389 0.65934 0.66331 0.67125 0.67319 0.67875 0.68227 0.68843 0.69156 0.69786 0.70410 0.70642 0.70928 0.71803 0.72065 0.72836 0.73692 0.73925 0.74468 0.74623 0.75033 0.75455 0.75793 0.76076 0.76516 0.77546 0.77744 0.78424 0.78643 0.78985 0.80286 0.80856 0.81411 0.81933 0.82570 0.83814 0.84267 0.84377 0.85410 0.85947 0.86349 0.87245 0.88281 0.88581 0.89403 0.90093 0.90559 0.91060 0.92353 0.93105 0.93449 0.93624 0.94449 0.95120 0.95194 0.95774 0.95972 0.96335 0.97366 0.98393 0.98877 0.99420 0.99918 1.01118 1.01694 1.01852 1.02204 1.02903 1.03283 1.03617 1.04168 1.04269 1.04832 1.05073 1.05503 1.06356 1.06986 1.07311 1.07460 1.07686 1.08081 1.08888 1.09269 1.09362 1.09755 1.09912 1.10229 1.11129 1.11691 1.11980 1.12492 1.12584 1.12789 1.13982 1.14932 1.15136 1.15281 1.16350 1.17135 1.18599 1.18897 1.19714 1.20254 1.20951 1.21902 1.22711 1.23445 1.24109 1.25431 1.25696 1.26338 1.27827 1.28833 1.29344 1.30070 1.31280 1.32138 1.33262 1.34275 1.34526 1.35190 1.36566 1.37683 1.39635 1.40602 1.41320 1.42614 1.43392 1.43809 1.45352 1.45860 1.47627 1.48023 1.48640 1.50572 1.51012 1.52102 1.53966 1.55301 1.56011 1.56741 1.57636 1.58032 1.58637 1.59327 1.59915 1.60079 1.61120 1.63286 1.63758 1.64020 1.65179 1.65879 1.66829 1.67497 1.68676 1.69020 1.69777 1.71568 1.72618 1.73662 1.76894 1.78298 1.80834 1.81936 1.82900 1.83376 1.84573 1.86584 1.87545 1.89099 1.90233 1.90479 1.91085 1.92739 1.94826 1.95581 1.96606 1.97127 1.97684 1.98693 1.99346 1.99657 2.00667 2.00848 2.01784 2.02134 2.03123 2.04263 2.05227 2.05422 2.05998 2.07792 2.08482 2.08787 2.09731 2.09858 2.10552 2.11704 2.12502 2.13392 2.13910 2.14737 2.14913 2.15707 2.16500 2.17382 2.18050 2.18498 2.19043 2.20323 2.21241 2.21624 2.22245 2.22936 2.24217 2.24959 2.25448 2.26377 2.26957 2.28372 2.28481 2.29370 2.31563 2.32020 2.33454 2.35221 2.35481 2.36754 2.37266 2.37790 2.38265 2.38727 2.39142 2.40880 2.41651 2.42941 2.44599 2.45107 2.45753 2.46276 2.46423 2.47164 2.48202 2.48538 2.49271 2.50540 2.51096 2.53126 2.53750 2.54376 2.54630 2.55420 2.55826 2.56850 2.57139 2.57925 2.59548 2.60756 2.61110 2.63452 2.64622 2.65379 2.66595 2.66745 2.67707 2.68939 2.70340 2.71064 2.73021 2.74060 2.74411 2.77723 2.77924 2.82333 2.83226 2.84621 2.86344 2.88040 2.88093 2.88556 2.89502 2.90661 2.90762 2.90949 2.92568 2.93207 2.94030 2.94688 2.95127 2.97334 2.98654 3.00661 3.02669 3.03724 3.04681 3.05254 3.05503 3.07255 3.08893 3.10550 3.13126 3.14037 3.18712 3.19128 3.20001 3.21633 3.23891 3.27063 3.28324 3.32386 3.33171 3.35533 3.41384 3.42216 3.49222 3.50138 3.63561 3.76261 3.77576 4.17760 4.26879 4.30850 4.37183 4.38595 4.42168 4.44128 4.44786 4.45827 4.47108 4.47625 4.47721 4.51674 4.52810 4.54389 4.59416 4.61212 4.62647 4.63498 4.66479 4.69362 4.70713 4.70890 4.73667 4.77036 4.78654 4.82473 4.85295 4.86616 4.92560 5.04155 5.13193 5.22684
11.59985
-2.3582 5.2277 -1.4516
5.9158
|XX|YY|ZZ|XY|XZ|YZ|
-118.0071 -149.5140 -171.9627 11.7599 -7.8801 5.1602
|XX|YY|ZZ|XY|XZ|YZ|
28.4875 -3.0194 -25.4681 11.7599 -7.8801 5.1602
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
-131.9686 89.3661 39.4767 -2.4760 -134.5766 -106.5127 -4.7238 38.0012 90.9194 -45.4280
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-14908.9878 -4358.3601 -2291.6326 61.6324 568.5017 352.1992 116.7461 101.1821 182.5393 -3872.5962 -3519.2492 -1099.0726 -53.5691 -98.5698 129.6613
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455.22945
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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|
10.7556 15.7967 17.2039 25.8336 32.6235 50.3110 52.1823 58.4083 63.0451 71.9262 78.9593 83.2805 101.1180 104.5725 129.6243 136.1978 156.2649 167.8921 184.5507 190.6390 201.6183 219.5674 233.5034 234.7502 258.8374 267.2934 285.5709 300.0066 331.8807 336.9974 345.9014 350.3595 372.7090 379.9288 393.4337 414.3164 438.0387 441.1600 457.0577 469.7973 474.3755 502.2893 526.4354 532.4700 539.8617 562.0122 575.2406 595.2642 597.5721 609.5493 628.3048 634.3161 640.8441 654.5439 665.4655 669.1811 678.3341 739.3790 743.0885 779.5483 790.8489 805.8486 820.8501 829.0097 860.9091 880.0515 890.8726 899.3425 910.3708 952.7261 971.7233 979.7135 983.7427 1023.2415 1029.0798 1042.7123 1059.5964 1066.4332 1079.4586 1086.1238 1089.9799 1109.1415 1120.3081 1123.5098 1132.6793 1142.1915 1153.6411 1169.9148 1180.8079 1181.8208 1184.9600 1188.6310 1203.1592 1208.9743 1210.5327 1233.5605 1243.2815 1254.4227 1262.8767 1270.3541 1276.8678 1298.5675 1299.9395 1315.9251 1319.5090 1338.4051 1346.2018 1353.2033 1366.2552 1381.2342 1385.6085 1394.1405 1394.6724 1405.4304 1416.0255 1432.5110 1445.3449 1452.1308 1497.7643 1513.8728 1527.7249 1540.1514 1549.3139 1562.9994 1563.3674 1574.9805 1577.1029 1580.0867 1606.2679 1611.9200 1620.8956 1623.2270 1627.7275 1631.2859 1634.1919 1634.7455 1636.5943 1640.6495 1643.2103 1643.5804 1650.1041 1653.5173 1655.1352 1657.6015 1678.3074 1695.7510 1715.1773 1784.3943 1787.2507 1793.1225 1806.9984 1812.7114 1920.2578 1957.9412 1959.4447 3197.7834 3208.4447 3211.8900 3218.9801 3222.6623 3245.4399 3262.1122 3262.3200 3277.0403 3277.4250 3282.4376 3286.4564 3287.9126 3294.8338 3309.3778 3346.5609 3360.2666 3364.9054 3367.1215 3369.2938 3373.4292 3381.4236 3394.2018 3395.0957 3397.5127 3405.5998 3447.5712 3597.1190 3835.7977 3844.3605 3969.0880
5.6531 6.0614 3.9513 4.4679 3.9889 5.8278 5.9385 5.1323 5.1749 4.7812 5.0475 7.2177 2.3566 6.5043 1.1313 2.4424 3.3472 4.3510 1.1075 3.3308 3.4564 2.5400 4.1487 2.1076 3.9904 3.1171 2.0792 4.2402 3.4821 4.3761 3.4322 3.3198 4.0097 2.4584 4.5131 1.2490 3.1337 3.2073 6.2407 2.6643 1.6024 3.3867 3.3393 3.0278 4.7958 3.1131 2.9076 3.7986 3.5340 4.8242 5.3755 3.5058 3.4502 2.7385 1.7878 2.5483 4.6872 3.9575 3.9671 3.7767 3.8128 4.1079 3.5640 2.7451 1.2557 2.7673 1.7757 2.1457 3.8992 3.9664 2.8415 1.4375 2.6153 1.6278 2.5964 2.4206 3.3703 3.8963 2.2719 1.3532 1.6321 1.3630 3.1132 1.3200 2.5474 2.2838 1.4530 2.3255 2.0832 2.3355 2.4117 2.6401 1.9449 2.7114 1.9884 2.2940 2.0310 2.1376 2.2556 2.3249 2.6559 1.3521 3.4085 1.7713 1.7090 1.6338 1.6717 2.0462 1.5106 1.4237 1.5282 1.6809 1.5541 1.3807 3.5067 1.3417 1.8450 1.1871 1.4366 1.4200 1.2748 1.5608 1.3146 1.4586 1.2582 1.2132 1.9655 1.5929 1.5598 1.7043 1.3892 1.4675 1.1681 1.5293 1.3902 1.3007 1.1667 1.3215 1.2176 1.0520 1.3806 1.0792 1.1218 1.1235 2.6689 1.0987 2.2642 5.6881 2.0470 2.5025 5.8361 5.3217 11.1646 9.3290 9.6642 1.0592 1.0395 1.0398 1.0851 1.0426 1.1025 1.0741 1.1014 1.1063 1.0667 1.0665 1.0963 1.0673 1.1014 1.1022 1.1029 1.1025 1.0888 1.1024 1.1050 1.0929 1.0889 1.0981 1.0933 1.0944 1.0980 1.0942 1.0761 1.0468 1.0785 1.1067
0.0004 0.0009 0.0007 0.0018 0.0025 0.0087 0.0095 0.0103 0.0121 0.0146 0.0185 0.0295 0.0142 0.0419 0.0112 0.0267 0.0482 0.0723 0.0222 0.0713 0.0828 0.0721 0.1333 0.0684 0.1575 0.1312 0.0999 0.2249 0.2260 0.2928 0.2419 0.2401 0.3282 0.2091 0.4116 0.1263 0.3543 0.3678 0.7681 0.3465 0.2125 0.5034 0.5453 0.5058 0.8235 0.5793 0.5669 0.7930 0.7435 1.0561 1.2503 0.8311 0.8348 0.6913 0.4665 0.6723 1.2707 1.2747 1.2906 1.3522 1.4050 1.5717 1.4149 1.1115 0.5483 1.2628 0.8303 1.0225 1.9040 2.1212 1.5808 0.8129 1.4912 1.0042 1.6200 1.5506 2.2295 2.6108 1.5598 0.9405 1.1425 0.9879 2.3021 0.9817 1.9256 1.7554 1.1393 1.8753 1.7113 1.9219 1.9951 2.1977 1.6588 2.3349 1.7167 2.0566 1.8497 1.9818 2.1195 2.2106 2.5512 1.3434 3.3936 1.8072 1.7531 1.7243 1.7850 2.2076 1.6613 1.6003 1.7287 1.9249 1.7810 1.6068 4.1428 1.6222 2.2708 1.4748 1.8988 1.9174 1.7531 2.1813 1.8591 2.0994 1.8119 1.7731 2.8803 2.3432 2.3712 2.6090 2.1505 2.2782 1.8234 2.3977 2.1874 2.0480 1.8411 2.0958 1.9370 1.6744 2.2149 1.7384 1.8106 1.8189 4.4292 1.8614 3.9244 10.6708 3.8525 4.7408 11.2276 10.3028 24.2556 21.0709 21.8617 6.3817 6.3047 6.3199 6.6245 6.3798 6.8417 6.7340 6.9064 7.0000 6.7507 6.7701 6.9762 6.7981 7.0446 7.1120 7.2777 7.3347 7.2636 7.3641 7.3907 7.3280 7.3358 7.4536 7.4252 7.4432 7.5030 7.6625 8.2036 9.0742 9.3908 10.2721
0.0677 0.3190 0.3443 0.7918 0.1976 3.3386 1.5713 1.9889 1.0360 5.4902 3.1468 3.8352 6.5233 2.9316 0.3617 3.1383 4.6023 6.4357 0.7161 4.0717 5.5966 8.3750 9.7304 6.8450 4.5974 6.0521 2.4589 25.1816 5.8011 4.4410 6.0990 8.2523 5.7265 3.0441 28.3018 253.3902 36.0134 28.3694 17.8886 16.9738 45.3081 15.3200 1.3241 21.8635 1.0618 0.5141 2.2206 2.9311 2.3721 15.1131 16.8718 15.0199 4.1875 2.3887 6.3588 4.2038 22.4897 3.1710 4.1820 5.0169 4.8128 6.4243 15.7313 6.7428 74.8179 8.3395 26.5847 8.7512 37.0876 15.9333 19.7893 2.9170 17.0453 21.2362 7.9595 29.2209 9.0638 16.1281 30.2006 2.6593 6.4122 1.8708 45.9129 0.0599 44.9615 4.5801 3.2895 11.2876 14.9550 12.0595 20.8878 2.3730 7.6622 17.2991 5.1086 32.0309 0.6290 0.8629 40.0832 55.2566 141.6740 9.7463 1.1811 4.2751 13.4583 70.9953 71.4355 14.1659 93.4838 9.2796 54.9591 3.4683 83.1106 54.5205 375.5529 5.8612 10.0622 19.0130 111.8715 27.0199 96.6646 35.1137 12.7544 351.4087 8.4216 1.4736 98.5270 73.2715 171.6655 3.4987 3.7923 50.4793 4.3070 35.9389 9.6982 0.3736 4.8316 8.1326 6.5053 10.0432 26.2954 5.0475 17.6336 12.7570 205.5022 9.1854 387.3339 8.3424 169.0377 59.3628 9.7259 7.3546 470.8183 453.2895 297.8129 26.3547 22.2974 56.8547 24.3045 20.7730 32.3830 13.8470 22.8280 44.9212 4.7117 12.4275 17.1479 6.5657 29.7539 27.9995 15.9583 1.1353 1.1186 3.0564 1.8905 21.5006 1.2654 18.9391 9.3473 8.8530 8.5311 0.6140 109.3036 100.0071 56.4044 112.1521
1.2469 1.5211 2.7511 2.8769 1.0467 2.4386 0.3866 0.7750 1.4931 1.2209 2.3644 2.1335 0.1949 2.2842 0.4816 0.5798 0.6399 0.5823 0.1892 0.9926 1.9654 0.9555 2.7058 0.9374 1.5104 3.7896 0.2667 2.0374 1.6487 3.0759 0.1221 1.3095 1.5259 0.3382 2.5338 0.4458 2.8711 1.7293 1.4356 1.1666 2.6514 1.2464 0.3671 0.2909 5.9992 0.1304 1.7006 0.8084 0.1284 0.9502 1.1460 2.0932 2.6278 4.5941 0.9162 5.9533 5.3329 10.3722 7.4937 2.3943 3.8395 0.8325 0.7704 1.6236 0.7057 1.8591 2.8511 6.2556 2.2626 5.3547 13.0357 3.2016 3.1455 2.4849 2.3944 6.6837 8.4905 7.2057 4.2780 0.3993 4.8790 0.5437 3.1709 0.0547 18.8822 14.4249 0.8462 1.5866 2.9611 2.5263 8.0746 5.0319 6.7980 8.5443 3.7356 1.5717 10.0850 11.4746 2.6276 3.2889 10.7065 4.9942 1.1194 0.8438 3.8022 4.3431 6.8438 0.9138 4.4607 17.0486 8.9367 1.3077 12.0804 7.5298 18.9296 5.0039 3.3522 5.5998 8.1383 3.1979 3.8051 3.5101 1.1072 3.9614 6.6041 12.0412 2.1321 5.4188 1.4072 7.5921 11.2002 7.1457 12.2315 6.2521 10.6749 6.7481 12.7130 4.6634 6.8872 14.5526 5.6882 12.0235 7.8023 7.5193 7.7514 9.9954 6.9334 20.2849 2.7194 12.1645 16.7393 38.1765 32.0496 4.3953 8.3635 23.4443 101.0841 141.2768 70.7673 121.0504 78.8989 51.6803 64.2970 60.3858 6.0811 47.5908 72.6261 120.3846 45.5960 74.7246 52.7007 47.7876 60.7139 37.6851 40.0543 75.2288 57.9544 209.7756 86.6310 45.2096 204.5627 60.4382 14.2099 122.3570 65.5997 43.7125
0.7493 0.7410 0.7497 0.7488 0.7431 0.7094 0.5611 0.6258 0.7486 0.7208 0.7485 0.7499 0.7499 0.7391 0.7019 0.7490 0.7119 0.7052 0.2537 0.1425 0.6053 0.1595 0.7470 0.7453 0.7326 0.7365 0.3601 0.7500 0.2118 0.2650 0.6659 0.2071 0.7230 0.5431 0.4865 0.7347 0.2274 0.3334 0.4727 0.7250 0.6287 0.3354 0.6815 0.7396 0.7499 0.3854 0.7494 0.7225 0.5753 0.2728 0.4551 0.5370 0.1030 0.2212 0.3559 0.5584 0.3753 0.1143 0.1372 0.2654 0.1479 0.7047 0.6548 0.1792 0.6757 0.2461 0.1237 0.3242 0.4865 0.6869 0.0724 0.7230 0.7387 0.5279 0.3925 0.1986 0.1578 0.2174 0.3882 0.7451 0.1451 0.7496 0.2032 0.4431 0.3179 0.0916 0.7500 0.2791 0.1416 0.1269 0.2845 0.7494 0.3121 0.7500 0.3022 0.5519 0.6854 0.4606 0.1718 0.5406 0.5857 0.6989 0.3049 0.4842 0.3687 0.3261 0.4878 0.7181 0.7476 0.3465 0.6779 0.4364 0.2574 0.6724 0.2715 0.6284 0.1872 0.1583 0.3136 0.3288 0.6314 0.6573 0.7397 0.7071 0.7397 0.4205 0.6759 0.7445 0.3809 0.6177 0.6743 0.7244 0.6598 0.6781 0.7478 0.7387 0.7386 0.2072 0.7463 0.7432 0.7394 0.6874 0.7481 0.6874 0.2611 0.7450 0.3784 0.7462 0.2602 0.4772 0.7497 0.6768 0.3202 0.6012 0.1877 0.2384 0.0275 0.0450 0.2436 0.0166 0.5004 0.2039 0.7339 0.6852 0.5447 0.1413 0.5427 0.0343 0.7098 0.7244 0.6163 0.4531 0.4955 0.4414 0.5820 0.7213 0.7466 0.1579 0.6843 0.3243 0.1310 0.1970 0.0193 0.1882 0.1658 0.6832
0.8567 0.8512 0.8569 0.8563 0.8526 0.8300 0.7189 0.7698 0.8562 0.8378 0.8561 0.8571 0.8571 0.8500 0.8248 0.8565 0.8317 0.8271 0.4047 0.2494 0.7542 0.2751 0.8552 0.8541 0.8456 0.8483 0.5296 0.8571 0.3495 0.4190 0.7994 0.3432 0.8392 0.7039 0.6545 0.8471 0.3705 0.5000 0.6420 0.8406 0.7720 0.5023 0.8106 0.8503 0.8571 0.5564 0.8567 0.8389 0.7304 0.4287 0.6256 0.6988 0.1867 0.3623 0.5249 0.7166 0.5457 0.2052 0.2413 0.4194 0.2577 0.8268 0.7914 0.3039 0.8064 0.3950 0.2202 0.4897 0.6545 0.8144 0.1350 0.8393 0.8497 0.6910 0.5638 0.3314 0.2726 0.3572 0.5592 0.8539 0.2535 0.8569 0.3377 0.6141 0.4824 0.1679 0.8571 0.4364 0.2481 0.2252 0.4429 0.8567 0.4757 0.8571 0.4642 0.7113 0.8133 0.6307 0.2933 0.7018 0.7388 0.8228 0.4673 0.6525 0.5388 0.4918 0.6557 0.8359 0.8556 0.5147 0.8080 0.6077 0.4094 0.8041 0.4270 0.7718 0.3154 0.2734 0.4775 0.4948 0.7741 0.7932 0.8504 0.8284 0.8504 0.5921 0.8066 0.8536 0.5517 0.7637 0.8055 0.8402 0.7950 0.8082 0.8557 0.8497 0.8496 0.3432 0.8547 0.8527 0.8502 0.8147 0.8559 0.8148 0.4141 0.8538 0.5490 0.8546 0.4129 0.6461 0.8570 0.8073 0.4851 0.7509 0.3160 0.3851 0.0536 0.0862 0.3917 0.0326 0.6670 0.3388 0.8465 0.8132 0.7052 0.2477 0.7036 0.0663 0.8303 0.8402 0.7626 0.6237 0.6627 0.6125 0.7357 0.8381 0.8549 0.2727 0.8126 0.4898 0.2316 0.3291 0.0378 0.3168 0.2844 0.8118
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 6 6 6 6 7 6 8 6 7 1 6 6 8 6 6 6 8 7 6 6 1 8 6 6 6 6 6 6 6 8 7 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 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 15.99491 12.00000 12.00000 12.00000 15.99491 14.00307 12.00000 12.00000 1.00783 15.99491 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 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
9934.7233 30418.2016 33812.5030
0.99998 -0.00644 0.00076 0.00643 0.99993 0.01011 -0.00083 -0.01010 0.99995
1
0.00872 0.00285 0.00256
0.18166 0.05933 0.05337
15.47 22.73 24.75 37.17 46.94 72.39 75.08 84.04 90.71 103.49 113.60 119.82 145.49 150.46 186.50 195.96 224.83 241.56 265.53 274.29 290.08 315.91 335.96 337.75 372.41 384.58 410.87 431.64 477.50 484.86 497.67 504.09 536.25 546.63 566.06 596.11 630.24 634.73 657.60 675.93 682.52 722.68 757.42 766.11 776.74 808.61 827.64 856.45 859.77 877.01 903.99 912.64 922.03 941.74 957.46 962.80 975.97 1063.80 1069.14 1121.60 1137.86 1159.44 1181.02 1192.76 1238.66 1266.20 1281.77 1293.95 1309.82 1370.76 1398.09 1409.59 1415.39 1472.22 1480.62 1500.23 1524.52 1534.36 1553.10 1562.69 1568.24 1595.81 1611.87 1616.48 1629.67 1643.36 1659.83 1683.25 1698.92 1700.38 1704.89 1710.17 1731.08 1739.44 1741.69 1774.82 1788.80 1804.83 1817.00 1827.76 1837.13 1868.35 1870.32 1893.32 1898.48 1925.67 1936.88 1946.96 1965.74 1987.29 1993.58 2005.86 2006.62 2022.10 2037.34 2061.06 2079.53 2089.29 2154.95 2178.13 2198.06 2215.93 2229.12 2248.81 2249.34 2266.05 2269.10 2273.39 2311.06 2319.19 2332.11 2335.46 2341.94 2347.06 2351.24 2352.03 2354.69 2360.53 2364.21 2364.75 2374.13 2379.04 2381.37 2384.92 2414.71 2439.81 2467.76 2567.35 2571.46 2579.90 2599.87 2608.09 2762.82 2817.04 2819.20 4600.90 4616.24 4621.19 4631.39 4636.69 4669.46 4693.45 4693.75 4714.93 4715.48 4722.70 4728.48 4730.57 4740.53 4761.46 4814.95 4834.67 4841.35 4844.54 4847.66 4853.61 4865.11 4883.50 4884.79 4888.26 4899.90 4960.29 5175.45 5518.86 5531.18 5710.63
0.579395
0.609965
0.610909
0.512715
-1518.256816
-1518.226247
-1518.225303
-1518.323497
3.293443D-04
MUNgauss
RevisionA2.0
retrievium
27-Dec-2020
DUDE Cc1cccc(c1C)NC(=O)C[NH+](CCOC)CC(=O)N2C[C@@H](Oc3c2cccc3)C(=O)N C11468765
RHF
6-31G(d)
(6D,10F)
C1
455.229445
|X|Y|Z|
62.093218 44.371498 121.077748
69.353896
22
|36.858105|
|12.594045|36.858105|
|7.605060|13.740420|36.858105|
|5.021817|7.876170|13.752719|36.858105|
|4.433935|6.842083|7.991025|13.827715|36.858105|
|5.020135|7.957507|6.952649|7.973484|13.736833|36.858105|
|7.507254|13.573156|7.900316|6.792437|7.841857|13.701837|36.858105|
|6.473131|7.533855|5.015179|4.413927|4.987396|7.512777|12.604820|36.858105|
|3.811588|5.112432|4.560589|5.175645|7.906899|13.246945|7.741492|6.512137|53.358707|
|3.386752|4.237142|3.762938|4.108675|5.592946|7.772057|5.953063|5.812635|19.408769|36.858105|
|3.508121|4.280381|3.751570|3.952507|5.031592|6.654237|5.769764|5.784570|11.458186|15.893185|73.516695|
|2.704616|3.206784|2.931265|3.194003|4.103695|5.020831|4.146808|4.272761|10.736911|12.439607|14.357554|36.858105|
|2.433206|2.779897|2.546985|2.712112|3.303047|3.882782|3.435777|3.644315|7.062198|7.757925|12.948616|12.771153|53.358707|
|2.618542|2.959532|2.653497|2.763284|3.319538|4.004175|3.684749|4.049828|7.004529|7.932178|15.651534|9.430788|25.510317|0.500000|
|2.246206|2.572063|2.434721|2.640636|3.175941|3.513248|3.061194|3.083018|5.991281|6.073999|11.059747|7.706401|17.257792|0.261063|36.858105|
|2.046009|2.273703|2.149823|2.278064|2.631113|2.875542|2.625135|2.693594|4.595051|4.367106|8.554410|4.985606|10.361299|0.202629|12.479341|36.858105|
|2.185579|2.389345|2.208043|2.283250|2.608058|2.929178|2.770442|2.942732|4.603590|4.431605|9.261612|4.761426|9.870253|0.239877|8.126267|13.733031|73.516695|
|2.003345|2.139575|1.988868|2.029570|2.254898|2.485904|2.408322|2.557144|3.750537|3.406502|7.046892|3.528460|6.444670|0.149966|5.216624|8.063568|24.047084|36.858105|
|2.128507|2.363991|2.170960|2.280462|2.695108|3.103862|2.843701|3.087969|5.380590|5.099773|8.476179|7.692127|17.447166|0.259272|7.630166|6.308695|10.853722|4.396493|36.858105|
|2.215680|2.408272|2.159025|2.211630|2.574717|3.040997|2.911004|3.341342|5.151524|4.675489|7.858899|6.193074|10.567775|0.213153|5.030152|4.549452|8.884219|3.923835|12.404672|36.858105|
|2.544929|2.762534|2.411752|2.433340|2.842980|3.485935|3.426629|4.146634|5.918082|5.454522|9.296013|6.535240|10.035876|0.235132|4.729376|4.207800|8.634263|3.836160|8.124112|15.851404|73.516695|
|1.960787|2.092129|1.892748|1.927740|2.198668|2.535557|2.460512|2.802641|4.134010|3.535630|5.995815|4.417052|7.016558|0.140076|3.886942|3.724362|7.126400|3.406214|7.746537|14.175658|14.959017|53.358707|
|1.728139|1.846934|1.703272|1.752317|1.986561|2.229793|2.133561|2.352266|3.595485|3.015186|5.096033|3.787129|5.984410|0.113603|3.618413|3.540000|6.383122|3.134173|6.642042|7.703327|9.421680|17.797727|36.858105|
|1.645981|1.755017|1.626154|1.674144|1.888926|2.103558|2.013532|2.206578|3.365634|2.712578|4.486603|3.350404|4.862635|0.091957|3.001049|2.847680|5.054869|2.520437|4.838246|5.525531|7.657422|10.780081|12.526802|36.858105|
|1.735586|1.868698|1.731363|1.793339|2.043262|2.285030|2.164247|2.363469|3.716455|2.961100|4.770393|3.745257|5.183625|0.096054|3.131739|2.857025|5.013680|2.451766|5.073336|5.715952|8.072460|9.886597|8.909007|17.533695|0.500000|
|1.614891|1.695877|1.561050|1.586753|1.768559|1.975282|1.929549|2.145017|3.096007|2.458118|4.116103|2.905237|4.152422|0.081464|2.576121|2.480943|4.528123|2.311907|3.881662|4.725873|7.073833|9.235518|7.962576|13.634297|0.259909|73.516695|
|1.741962|1.812351|1.645302|1.653274|1.838540|2.084275|2.072079|2.361584|3.250989|2.596541|4.397493|3.003874|4.312776|0.087377|2.614204|2.531274|4.774504|2.443323|3.956279|5.292184|8.273001|10.716087|7.030884|8.055720|0.188589|24.850091|36.858105|
|1.933386|2.020393|1.812831|1.817378|2.039172|2.353428|2.347451|2.729884|3.721971|3.064050|5.242652|3.572945|5.303727|0.110237|3.075779|2.981233|5.802856|2.908922|4.992457|7.820330|12.000464|18.069159|7.907000|6.846033|0.171706|13.987862|13.699374|36.858105|
|2.067388|2.119737|1.872906|1.845329|2.048156|2.388383|2.453206|2.942073|3.688465|3.023915|5.316829|3.327300|4.898101|0.107121|2.872433|2.822236|5.702365|2.922408|4.222052|6.329843|11.788061|10.434562|5.177633|4.564252|0.119983|9.229280|7.940765|13.682314|36.858105|
|1.957314|1.968833|1.743304|1.701280|1.858209|2.141727|2.231592|2.664474|3.220713|2.559392|4.503403|2.736517|3.908164|0.084653|2.382822|2.349216|4.674711|2.462831|3.243803|4.370021|8.183029|6.937856|3.999488|3.824523|0.100795|8.208223|6.888778|7.924027|13.814864|36.858105|
|1.760725|1.776438|1.594193|1.565902|1.704384|1.935071|1.993124|2.321217|2.904464|2.270210|3.936852|2.457253|3.460076|0.072944|2.149602|2.110303|4.086003|2.160659|2.903870|3.737559|6.658482|6.155417|3.872041|4.005144|0.104051|9.387564|7.958932|6.855078|7.943858|13.719927|36.858105|
|1.673859|1.714383|1.554528|1.546377|1.696274|1.912841|1.932029|2.209150|2.914452|2.282354|3.900102|2.545095|3.587238|0.073780|2.227295|2.171911|4.119051|2.154484|3.114674|3.974575|6.680572|7.004902|4.682549|5.273438|0.132009|14.493033|13.742154|7.904535|6.877289|7.950107|13.824550|36.858105|
|1.472976|1.570468|1.475980|1.528918|1.712137|1.867631|1.775674|1.904681|2.946246|2.347282|3.905867|2.853629|4.132728|0.077500|2.702205|2.602459|4.491799|2.284696|3.926194|4.032606|5.843404|6.901446|7.636721|12.508117|0.251092|14.022346|5.201271|4.500040|3.392353|2.993644|3.177373|4.020618|36.858105|
|1.456861|1.565942|1.483712|1.551137|1.744418|1.885510|1.769719|1.871407|2.989185|2.394965|3.977209|2.952428|4.317354|0.079194|2.905127|2.789915|4.667826|2.358180|4.102880|3.886926|5.606502|6.209304|6.717435|8.149637|0.199162|9.655494|4.098256|3.833776|3.002500|2.628772|2.711316|3.268983|15.840172|73.516695|
|1.363713|1.440095|1.356171|1.396520|1.546099|1.676234|1.609830|1.726243|2.596988|2.038744|3.419812|2.401682|3.431295|0.065648|2.276628|2.218070|3.872228|2.012258|3.110889|3.262802|4.943919|5.478400|5.361063|7.817093|0.172769|12.793028|4.784557|3.900638|3.071257|2.839247|3.131816|4.019604|14.293545|15.027767|53.358707|
|17.558057|8.812529|5.842483|4.270110|3.962166|4.608032|6.741898|6.699045|4.999469|3.423573|6.548065|2.730731|3.424008|0.076637|2.316052|2.140027|4.140338|2.151017|2.197360|2.305865|4.755451|2.769074|1.778926|1.676602|0.048752|2.932729|1.794147|2.010974|2.180196|2.059890|1.829794|1.724639|1.494103|2.621945|1.881225|0.500000|
|17.542743|8.808509|5.966156|4.317467|3.955949|4.541391|6.568096|6.371896|4.914088|3.182293|5.705693|2.611583|3.180238|0.069416|2.126616|1.936663|3.674679|1.894964|2.081172|2.200470|4.501916|2.676655|1.728846|1.663596|0.048864|2.926245|1.782587|1.965579|2.111014|2.022419|1.826110|1.727519|1.483561|2.591785|1.877545|0.302329|0.500000|
|17.598876|8.868855|7.365836|4.798727|3.994718|4.196049|5.559182|4.750401|4.433254|2.925377|5.394831|2.390191|2.961449|0.064473|2.047023|1.882874|3.546795|1.851121|1.918295|1.976889|3.968476|2.406807|1.578050|1.507561|0.043989|2.630314|1.585160|1.743130|1.853522|1.766796|1.603997|1.529300|1.362366|2.402032|1.724976|0.302222|0.302455|0.500000|
|7.103809|8.949527|17.718745|8.948557|5.677489|4.993339|5.632030|4.092046|4.936899|3.114273|5.585549|2.517686|3.044711|0.064669|2.160212|1.942699|3.548394|1.826906|1.939104|1.933296|3.804326|2.338014|1.557362|1.492039|0.043882|2.560232|1.515531|1.657133|1.716345|1.613859|1.483405|1.442901|1.363384|2.434092|1.716530|0.151545|0.156666|0.229229|0.500000|
|4.101857|5.620614|8.903823|17.730872|8.932334|5.657477|4.911107|3.534168|5.710244|3.476370|5.970541|2.828778|3.327680|0.068463|2.430781|2.118853|3.729915|1.884673|2.083658|2.002978|3.855543|2.403801|1.626405|1.560334|0.046297|2.626470|1.527717|1.664564|1.680390|1.556946|1.444552|1.432379|1.440402|2.608820|1.797839|0.098933|0.100317|0.114334|0.215606|0.500000|
|3.546435|4.936040|5.659000|8.911766|17.715599|8.925935|5.612502|4.079694|9.988413|5.438730|8.416968|4.239061|4.593872|0.091387|3.338157|2.711184|4.642842|2.243964|2.749225|2.555978|4.901663|2.977658|2.006548|1.912135|0.057675|3.146433|1.817069|2.003383|1.980650|1.789694|1.654875|1.665073|1.749836|3.201440|2.141721|0.090296|0.090095|0.090846|0.124416|0.214188|0.500000|
|7.179519|7.004038|4.687392|3.961907|4.212591|5.687925|8.851860|17.602499|6.732204|4.414603|7.755506|3.523386|4.187349|0.093537|2.639675|2.356004|4.562421|2.282574|2.713436|2.982381|6.459415|3.518682|2.185876|2.082292|0.061737|3.659315|2.277229|2.588996|2.827272|2.638928|2.313251|2.174014|1.803644|3.125560|2.251113|0.201774|0.226358|0.142185|0.111039|0.090285|0.097329|0.500000|
|5.987953|6.392190|4.487181|3.956868|4.375339|6.117151|8.853908|17.548938|7.569530|5.623834|11.194644|4.150076|5.122463|0.121213|3.206416|2.873215|5.762457|2.837286|3.159040|3.429333|7.665962|3.888482|2.379855|2.188255|0.064141|3.786815|2.364089|2.775107|3.049639|2.738905|2.343473|2.208973|1.888343|3.300790|2.328146|0.195424|0.154386|0.126088|0.105029|0.090144|0.102104|0.302080|0.500000|
|4.791882|5.587068|4.183643|3.949387|4.696606|7.100787|8.815364|17.617895|10.251813|6.797532|10.940554|5.139187|5.699217|0.128103|3.363282|2.872346|5.552502|2.653548|3.563309|3.956462|9.043446|4.413494|2.664136|2.503789|0.075544|4.303513|2.679353|3.138589|3.346981|2.965476|2.572360|2.469214|2.123155|3.692583|2.594145|0.134984|0.135396|0.105002|0.096363|0.090004|0.111950|0.303355|0.302608|0.500000|
|3.389654|4.387991|4.051377|4.657078|6.812903|9.115572|6.088886|5.373025|26.013139|9.457672|10.839751|7.602085|6.560934|0.126461|4.078595|3.129016|5.457918|2.524315|3.883524|3.714298|7.355561|4.135529|2.680603|2.568120|0.080273|4.173407|2.432683|2.738233|2.659688|2.335705|2.140250|2.175266|2.254155|4.070862|2.699448|0.089374|0.091802|0.081881|0.091862|0.108943|0.191591|0.122204|0.125980|0.177869|0.500000|
|2.487860|2.965867|2.808406|3.152248|4.075302|4.637785|3.706117|3.629429|9.473539|8.746803|11.005869|17.609116|12.320469|0.183824|7.466065|4.707456|7.434010|3.196570|6.483592|4.971047|8.717667|5.237713|3.516309|3.197675|0.100145|4.857845|2.742074|3.142464|2.880850|2.425636|2.229436|2.338477|2.821957|5.317617|3.228898|0.068771|0.066692|0.062072|0.067456|0.079206|0.123608|0.085417|0.096625|0.116767|0.205213|0.500000|
|2.674375|3.112546|2.799346|2.987236|3.752370|4.660242|4.031477|4.370615|9.611577|8.874045|11.118511|17.682911|12.331769|0.210137|5.651963|4.146577|7.314997|3.179554|7.573536|7.189532|13.833075|6.894178|4.172459|3.795154|0.122081|5.861140|3.440320|4.122443|3.766239|3.062287|2.753528|2.875377|3.113165|5.594286|3.547826|0.074706|0.073351|0.065255|0.067189|0.073439|0.105387|0.102346|0.114679|0.154371|0.207106|0.300286|0.500000|
|2.449555|2.863308|2.735042|3.011473|3.680647|4.030302|3.419465|3.324999|6.787048|7.050295|13.666410|7.422227|12.538085|0.227761|17.689654|8.873798|12.291994|4.782951|5.636785|4.237190|7.554660|4.535677|3.061094|2.623388|0.076503|4.099433|2.360724|2.751645|2.637012|2.227451|2.005934|2.051802|2.372873|4.482098|2.774117|0.070050|0.063439|0.062003|0.066751|0.076603|0.108114|0.077799|0.096401|0.098593|0.123008|0.201528|0.146661|0.500000|
|2.070445|2.372041|2.282674|2.508841|3.013262|3.239282|2.787233|2.765661|5.515682|5.167919|8.729201|6.919151|12.290138|0.181527|17.610691|8.765464|10.359416|4.238077|6.979398|4.539942|7.317136|5.008734|3.602086|3.057550|0.089554|4.571820|2.542037|2.911240|2.656903|2.231884|2.053619|2.160605|2.826719|5.551337|3.212822|0.058550|0.054847|0.052828|0.056580|0.065072|0.090248|0.066842|0.078095|0.083996|0.109208|0.219111|0.147538|0.299555|0.500000|
|1.986991|2.208623|2.121546|2.260501|2.578616|2.745598|2.501397|2.508669|4.253620|3.907979|7.761516|4.196287|7.649200|0.152741|8.955684|17.541484|16.469141|7.329953|4.682832|3.624379|6.130918|4.181614|2.960892|2.463369|0.068738|3.870652|2.212409|2.550835|2.447152|2.085912|1.889120|1.933688|2.297447|4.385635|2.711422|0.057648|0.051827|0.051318|0.053615|0.059050|0.074285|0.061280|0.074360|0.072797|0.080202|0.113998|0.097516|0.226381|0.201895|0.500000|
|1.854148|2.039438|1.934862|2.045049|2.340036|2.537555|2.333057|2.409462|4.040095|3.693777|6.919395|4.378864|8.701973|0.162334|8.742421|17.514784|16.548319|7.008640|6.399876|4.521215|7.034212|5.292569|3.899291|3.066410|0.083895|4.665165|2.627898|3.056920|2.820484|2.348252|2.137003|2.232134|2.856751|5.547901|3.278560|0.053617|0.049238|0.047617|0.048941|0.053244|0.067232|0.059506|0.070565|0.071798|0.078407|0.117956|0.106071|0.174215|0.219140|0.302396|0.500000|
|1.979408|2.117735|1.993959|2.041908|2.247719|2.433088|2.348254|2.437603|3.598553|3.215816|6.715193|3.231557|5.621679|0.127529|4.816208|7.168674|16.460352|17.570070|3.707448|3.289556|5.799379|3.923201|2.693101|2.230898|0.060804|3.651562|2.151892|2.508205|2.524555|2.175683|1.930842|1.922802|2.054303|3.791202|2.485895|0.058985|0.051542|0.051267|0.051142|0.053059|0.062329|0.060524|0.075047|0.069099|0.067009|0.083136|0.079984|0.130065|0.110893|0.217573|0.167874|0.500000|
|1.811750|1.925880|1.801670|1.843273|2.040168|2.229083|2.154160|2.285237|3.372650|2.998652|5.955062|3.209355|5.795558|0.127786|4.667381|7.177576|16.426532|17.547425|4.271403|3.793182|6.322063|4.681861|3.288246|2.608246|0.069253|4.231692|2.484748|2.920847|2.876676|2.433368|2.163213|2.181453|2.400215|4.430944|2.876845|0.053609|0.048026|0.046734|0.046227|0.047895|0.056805|0.057398|0.069267|0.066340|0.064246|0.082364|0.081908|0.114626|0.111464|0.180053|0.206857|0.298852|0.500000|
|2.081389|2.187691|2.005749|2.013464|2.216681|2.473568|2.455588|2.666020|3.680874|3.309114|6.926263|3.338264|5.880846|0.142523|4.387067|5.853213|16.861246|17.661493|4.059664|3.902547|7.036532|4.650622|3.050291|2.469120|0.066500|4.115353|2.499462|3.010490|3.133599|2.646444|2.278696|2.229873|2.208120|3.979007|2.674175|0.062886|0.054787|0.053225|0.051310|0.051635|0.060368|0.066505|0.083731|0.076312|0.068454|0.082464|0.085559|0.114941|0.100333|0.147661|0.144928|0.299696|0.299316|0.500000|
|1.966276|2.157187|1.997795|2.089826|2.424775|2.734091|2.536762|2.731707|4.545962|4.211699|7.408298|5.637065|12.392752|0.213642|7.417933|7.537497|12.677036|5.168521|17.687786|8.841532|11.138969|9.439682|6.655027|4.562272|0.124658|6.561395|3.723145|4.610782|3.951470|3.079166|2.768958|2.964423|3.881487|7.348369|4.211038|0.056729|0.053172|0.049698|0.050085|0.053563|0.068756|0.067472|0.078892|0.085044|0.090165|0.140751|0.148371|0.147975|0.188243|0.147423|0.241186|0.116807|0.146687|0.127394|0.500000|
|2.012990|2.248273|2.093403|2.226199|2.639789|2.981969|2.684427|2.851545|5.200333|4.664845|7.380443|7.304929|12.384389|0.181907|6.615558|5.246868|8.402003|3.624683|17.623658|8.678452|11.012730|9.216552|6.718780|5.311550|0.163579|7.138370|3.870485|4.567148|3.743651|2.979889|2.761425|3.038501|4.422269|8.556161|4.611494|0.056959|0.054966|0.050691|0.052045|0.056978|0.076130|0.070391|0.079065|0.091402|0.108739|0.195223|0.208537|0.140485|0.196006|0.115145|0.153465|0.088218|0.099772|0.092699|0.301614|0.500000|
|1.623889|1.717283|1.587157|1.623086|1.818230|2.024989|1.958326|2.157037|3.196637|2.667805|4.616252|3.218859|5.137703|0.100624|3.249891|3.336573|6.118579|3.136269|5.287111|5.979782|7.976712|12.465341|17.582061|8.866680|0.174200|12.854587|6.597041|7.066807|4.987594|3.976770|3.885502|4.656251|6.851606|10.630992|7.232903|0.046669|0.045066|0.041414|0.040591|0.042024|0.050839|0.056110|0.061261|0.066733|0.065512|0.083385|0.095807|0.077262|0.089036|0.078629|0.103565|0.074535|0.093851|0.085493|0.159584|0.142060|0.500000|
|1.718605|1.857302|1.728643|1.798761|2.054239|2.285348|2.148113|2.324058|3.724791|3.162935|5.317051|4.107625|6.710044|0.121200|4.165900|4.043955|6.931538|3.324632|7.967311|7.261618|8.857626|12.256521|17.739474|8.944976|0.213817|10.238747|5.080014|5.685263|4.189080|3.327430|3.194159|3.719163|7.171830|13.490248|6.649554|0.048984|0.047405|0.043713|0.043806|0.046539|0.058315|0.059360|0.065256|0.072807|0.077284|0.108819|0.121638|0.094738|0.118906|0.092522|0.128251|0.079597|0.097681|0.087080|0.234145|0.245202|0.302548|0.500000|
|2.247792|2.302980|2.012810|1.972391|2.194305|2.591532|2.688974|3.289379|3.997045|3.354599|6.057715|3.604039|5.430786|0.124436|3.138353|3.108162|6.529737|3.325605|4.503193|6.820129|14.263924|9.543705|4.691915|3.952986|0.106086|7.449342|5.655661|8.926531|17.810220|8.957901|5.656517|4.961463|3.044248|4.950249|3.712924|0.066745|0.063215|0.055578|0.051010|0.049558|0.058493|0.086504|0.097425|0.103662|0.078324|0.084598|0.111189|0.080526|0.078560|0.074362|0.084495|0.078772|0.088891|0.101565|0.117201|0.106173|0.125205|0.111190|0.500000|
|2.017177|1.994958|1.754944|1.692955|1.830339|2.110104|2.237944|2.699100|3.112823|2.457288|4.388369|2.551337|3.625622|0.079707|2.242477|2.224605|4.471523|2.391074|2.906648|3.776861|7.326486|5.629671|3.329486|3.158183|0.084382|6.513360|4.961989|5.646516|8.966025|17.740074|8.893761|5.651780|2.565987|4.088554|3.334690|0.059511|0.058096|0.050584|0.045343|0.042983|0.048567|0.075364|0.077980|0.081866|0.062082|0.062811|0.078086|0.059048|0.057948|0.055465|0.061107|0.059160|0.065001|0.072412|0.077159|0.073799|0.092535|0.079661|0.216538|0.500000|
|1.677864|1.675933|1.508783|1.474824|1.589773|1.790766|1.856193|2.147494|2.648347|2.044530|3.557681|2.178475|3.039694|0.064073|1.922272|1.892120|3.646505|1.950479|2.497476|3.095807|5.572886|4.904831|3.199313|3.341748|0.087827|7.591199|5.660209|4.943986|5.649143|8.895415|17.733863|8.961475|2.777779|4.266044|3.814874|0.048359|0.048569|0.042706|0.039257|0.037933|0.042796|0.060215|0.060091|0.065173|0.054222|0.055427|0.067080|0.050301|0.051181|0.047597|0.053094|0.048951|0.054213|0.057189|0.066575|0.066464|0.089873|0.075507|0.124314|0.213988|0.500000|
|1.549934|1.586466|1.450858|1.447018|1.579404|1.761117|1.771399|1.995935|2.664854|2.063148|3.513962|2.294076|3.203021|0.065203|2.027472|1.976463|3.694837|1.945331|2.752338|3.349841|5.606307|5.713165|4.096194|4.874180|0.122431|13.442357|8.988411|5.651417|4.956606|5.635910|8.880277|17.742798|3.991965|5.700168|5.781841|0.044103|0.044491|0.039592|0.037580|0.037452|0.043248|0.054821|0.055098|0.061443|0.055619|0.059534|0.071386|0.052084|0.055254|0.049354|0.056680|0.048716|0.054970|0.055505|0.073276|0.076094|0.114177|0.093191|0.107709|0.123823|0.214017|0.500000|
|1.367604|1.434458|1.344470|1.375364|1.516245|1.651032|1.600647|1.730807|2.542097|1.985951|3.341385|2.308550|3.277272|0.063576|2.153080|2.100859|3.726397|1.947150|2.936581|3.191862|4.922356|5.437396|5.024790|7.339494|0.162709|15.025269|5.420331|4.122118|3.256363|3.087665|3.533839|4.726798|9.350077|10.797304|26.094475|0.038553|0.038604|0.035271|0.034784|0.036059|0.042586|0.046388|0.047633|0.053079|0.053807|0.062608|0.070151|0.053994|0.061208|0.052494|0.062651|0.049051|0.056507|0.053409|0.080485|0.086932|0.140745|0.121179|0.078641|0.073258|0.088007|0.145728|0.500000|
|1.281689|1.353214|1.282682|1.323999|1.459636|1.568076|1.502463|1.596383|2.412365|1.884531|3.170626|2.200586|3.136712|0.059955|2.125161|2.081120|3.599147|1.886006|2.785224|2.844527|4.370936|4.602909|4.362110|5.681854|0.135359|9.301796|3.834206|3.252303|2.654355|2.480156|2.711729|3.354846|9.469279|13.485613|26.035509|0.036015|0.035947|0.033241|0.033247|0.034965|0.041414|0.042534|0.043941|0.048590|0.051171|0.061056|0.065451|0.053118|0.061670|0.052490|0.062965|0.047964|0.055217|0.050913|0.077733|0.084375|0.122068|0.116030|0.066638|0.060526|0.068730|0.098972|0.307727|0.500000|
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