Version2.2
2021-02-18T10:22:37Z
10.1021/jm300687e
Gaussian16
RevisionB.01
SBUNGAY
14-Dec-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3)N C07340188
RHF
6-31G(d)
(6D,7F)
CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3)N
C01[X(C21H30N5O3)]
171
C1
495
CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCCC1)Cc1ccccc1
CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCCC1)Cc1ccccc1
CCCCN1C(=O)NC(=O)C(=C1N)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3
InChIKey=IQWMGSWQPSNOFQ-UHFFFAOYSA-O
InChI=1S/C21H29N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29)/p+1
InChI=1/C21H29N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29)/p+1/fC21H30N5O3/h23-24H/q+1
CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3)N
C01[X(C21H30N5O3)]
171
C01
495
CCCCn1c(=O)[nH]c(=O)c(c1N)N(C(=O)C[NH+]1CCCC1)Cc1ccccc1
CCCCN1C(=O)N[C]([C]([C]1N)N(C(=O)C[NH]1CCCC1)C[C]1[CH][CH][CH][CH][CH]1)=O
CCCCN1[C](N)[C](N(C[C]2[CH][CH][CH][CH][CH]2)C(=O)C[NH]3CCCC3)C(=O)NC1=O
InChIKey=TVRVGRZSBXCLEX-UHFFFAOYSA-N
InChI=1S/C21H30N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10,24H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29)
InChI=1/C21H30N5O3/c1-2-3-13-25-19(22)18(20(28)23-21(25)29)26(14-16-9-5-4-6-10-16)17(27)15-24-11-7-8-12-24/h4-6,9-10,24H,2-3,7-8,11-15,22H2,1H3,(H,23,28,29)/f/h23H
2911.7344840257
-1309.4143129
1-A
14393.0649
107
388
495
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
-20.66789 -20.62948 -20.62635 -15.82868 -15.72900 -15.72867 -15.71023 -15.70449 -11.49363 -11.49345 -11.47123 -11.45986 -11.43583 -11.42814 -11.41394 -11.39276 -11.36905 -11.36552 -11.36519 -11.35553 -11.34384 -11.33171 -11.32685 -11.32546 -11.32364 -11.32308 -11.31152 -11.29897 -11.28022 -1.54572 -1.53102 -1.49233 -1.47642 -1.43375 -1.38422 -1.35310 -1.32022 -1.25480 -1.23438 -1.17891 -1.15964 -1.15711 -1.14391 -1.11771 -1.11109 -1.07588 -1.05306 -1.01927 -1.00732 -0.99012 -0.96503 -0.96001 -0.92730 -0.91731 -0.91164 -0.89888 -0.88718 -0.88110 -0.84027 -0.83343 -0.82653 -0.82071 -0.80864 -0.79463 -0.79119 -0.78284 -0.76931 -0.76175 -0.75137 -0.74408 -0.74219 -0.73558 -0.72583 -0.72102 -0.71638 -0.71277 -0.69500 -0.69333 -0.69039 -0.68197 -0.67943 -0.67610 -0.66980 -0.66380 -0.66007 -0.65213 -0.64749 -0.64290 -0.63426 -0.62185 -0.61733 -0.59786 -0.59330 -0.59217 -0.58596 -0.57307 -0.56625 -0.56387 -0.55525 -0.55133 -0.53036 -0.52276 -0.51670 -0.50962 -0.43127 -0.43020 -0.42350
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
0.02958 0.03872 0.04787 0.05159 0.06685 0.09068 0.09757 0.10511 0.11454 0.13612 0.14397 0.14789 0.15063 0.15515 0.16437 0.17051 0.17487 0.17785 0.18394 0.18851 0.19039 0.19441 0.19911 0.20305 0.21330 0.21762 0.22528 0.22744 0.22911 0.23516 0.24069 0.24133 0.24798 0.24992 0.25772 0.26039 0.26468 0.26546 0.26880 0.27494 0.27919 0.28133 0.28909 0.30088 0.31614 0.32716 0.33010 0.34149 0.34431 0.35913 0.36009 0.36727 0.37729 0.38544 0.38941 0.40487 0.41267 0.41680 0.43074 0.44381 0.45322 0.47155 0.47707 0.48489 0.52061 0.53732 0.55769 0.57478 0.58632 0.59280 0.59746 0.60641 0.61128 0.62318 0.63152 0.63528 0.63922 0.64317 0.65281 0.66123 0.66632 0.67463 0.68000 0.68467 0.68859 0.69947 0.71023 0.71161 0.72451 0.72887 0.73813 0.73948 0.74530 0.74915 0.75070 0.75389 0.75867 0.76318 0.76952 0.78034 0.78331 0.79159 0.79607 0.79780 0.80350 0.81772 0.82674 0.83161 0.83892 0.84673 0.85146 0.85774 0.86279 0.87394 0.88486 0.88841 0.89188 0.89826 0.90258 0.91629 0.92890 0.94196 0.94845 0.95513 0.96293 0.96601 0.96998 0.97699 0.98787 0.99256 0.99891 1.00524 1.01201 1.01229 1.01620 1.01862 1.02748 1.03134 1.03452 1.03868 1.05190 1.05291 1.06141 1.06466 1.06585 1.07210 1.07488 1.08352 1.09260 1.09516 1.09997 1.10092 1.10483 1.10984 1.11278 1.11685 1.12092 1.12904 1.13152 1.13321 1.14225 1.14647 1.15508 1.15704 1.16796 1.17574 1.18446 1.18744 1.20209 1.20795 1.21866 1.23167 1.23274 1.23719 1.25664 1.26559 1.27374 1.29387 1.29845 1.30839 1.32330 1.32994 1.33263 1.34600 1.35894 1.37531 1.37925 1.40163 1.40362 1.41405 1.42045 1.42849 1.44439 1.44852 1.48489 1.49238 1.50102 1.51186 1.52486 1.53763 1.54688 1.56233 1.57339 1.58851 1.59651 1.60883 1.61488 1.62991 1.64500 1.66344 1.67852 1.68089 1.68638 1.69133 1.69924 1.70660 1.72020 1.73171 1.76697 1.77843 1.79027 1.80628 1.81776 1.83538 1.85258 1.86587 1.88118 1.89756 1.90217 1.91075 1.92297 1.93757 1.94515 1.95385 1.97467 1.97541 1.99010 1.99236 2.00394 2.00580 2.01019 2.01587 2.02362 2.03101 2.04341 2.06041 2.06612 2.07735 2.09001 2.09338 2.09952 2.11340 2.11381 2.13796 2.13955 2.14902 2.15286 2.16030 2.16767 2.17527 2.18109 2.18430 2.19896 2.20339 2.21664 2.22468 2.23564 2.24002 2.24317 2.24831 2.26280 2.26322 2.27443 2.28081 2.29070 2.30169 2.31192 2.32622 2.32894 2.33118 2.35470 2.35658 2.36691 2.37863 2.38468 2.39321 2.40748 2.42281 2.44093 2.44639 2.45743 2.46455 2.48164 2.50145 2.51228 2.51920 2.53495 2.54388 2.55009 2.55376 2.56458 2.57441 2.58195 2.58732 2.58927 2.60380 2.64351 2.64520 2.65042 2.66602 2.67272 2.68761 2.69779 2.70300 2.71818 2.72702 2.75334 2.76919 2.80034 2.80596 2.81243 2.83734 2.84007 2.84040 2.85816 2.86204 2.87295 2.87762 2.88767 2.90013 2.91032 2.92835 2.94040 2.96833 2.96952 2.98166 2.98989 2.99617 3.00393 3.02769 3.03984 3.05392 3.06293 3.07759 3.08300 3.15095 3.16470 3.22171 3.23459 3.27573 3.30572 3.33147 3.35488 3.36704 3.37863 3.48456 3.64389 3.72923 3.79156 4.21454 4.31794 4.36865 4.39439 4.43290 4.44036 4.45148 4.47050 4.47240 4.48943 4.51555 4.55480 4.56015 4.58732 4.65296 4.66274 4.67538 4.69424 4.70404 4.75798 4.78920 4.81098 4.88230 4.89520 4.91093 4.93728 5.03775 5.06142 5.23080
12.32883
9.7766 -4.3992 -7.2572
12.9461
|XX|YY|ZZ|XY|XZ|YZ|
-86.6896 -147.3793 -155.5183 -24.2362 7.2375 1.6785
|XX|YY|ZZ|XY|XZ|YZ|
43.1728 -17.5168 -25.6559 -24.2362 7.2375 1.6785
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
137.9541 -78.9445 -21.2072 123.4072 -89.9173 -80.8788 41.4466 -12.3768 -3.2000 11.6626
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-11787.0594 -3429.9242 -1680.5709 -373.9942 318.9850 -254.0496 10.7261 22.8341 3.5048 -2321.9585 -2566.5077 -832.7771 16.3121 -59.7026 -13.2929
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1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|
19.5930 27.1412 33.1414 37.2196 42.4691 47.1561 47.9872 65.6039 75.5045 83.3500 98.3299 104.4274 131.3110 141.9648 151.8126 157.8412 173.1927 193.3073 200.3622 225.0746 248.3892 254.4261 261.6912 284.4973 305.4377 331.9077 370.3860 394.6590 409.2457 427.0178 452.3284 455.4244 460.2373 472.0796 480.8436 505.3552 515.2812 556.0290 561.3193 588.0446 617.7510 639.7891 661.8524 677.7747 686.9716 704.5724 721.1393 751.6606 765.1362 783.4481 794.8904 797.0529 809.1170 833.6122 846.6890 857.3692 867.1790 870.8609 873.3364 881.8369 899.7057 948.8961 970.2442 971.9611 974.7662 986.9262 1020.7665 1021.2657 1043.6200 1064.9045 1086.3399 1089.5419 1090.5477 1107.1328 1120.1100 1130.8783 1132.6520 1133.1772 1145.5902 1157.3203 1168.3023 1187.1196 1189.8633 1196.7095 1213.4163 1225.0645 1230.1384 1251.9461 1295.8386 1311.8361 1319.7826 1322.2196 1325.3647 1340.9817 1343.2159 1369.9933 1374.0758 1386.2863 1391.1053 1400.0744 1407.8594 1420.9114 1447.1079 1454.9603 1466.6357 1474.3098 1477.0206 1479.7757 1496.6919 1519.0855 1527.3955 1531.1617 1546.4380 1550.2488 1559.8402 1566.9898 1570.9350 1579.3878 1600.1502 1623.2756 1628.8357 1635.6294 1636.9721 1639.9255 1642.9546 1644.1520 1647.7203 1650.4549 1651.6438 1654.3516 1656.6644 1669.6440 1673.8614 1675.0068 1774.7862 1784.6430 1808.1560 1846.9685 1907.6002 1934.5138 1997.0923 3181.9843 3190.4573 3205.0241 3221.2922 3226.9363 3252.2491 3257.5652 3266.4817 3268.4578 3269.3176 3278.2233 3279.8427 3281.3865 3282.5767 3302.3014 3303.9156 3318.8560 3340.7806 3346.6273 3358.3010 3359.3201 3370.0567 3377.7449 3381.4483 3395.5718 3423.4176 3644.3616 3844.2661 3846.0777 3951.3564
4.6673 4.4068 4.7087 4.1870 2.5111 4.2233 3.2512 2.8264 1.9273 3.2804 4.0430 4.4550 3.7825 2.8727 7.2378 4.1485 4.0456 5.0751 6.6438 4.3207 3.0612 4.0783 1.1050 2.6164 5.0611 3.4996 3.2597 1.7370 5.2659 4.2689 3.0942 3.0096 8.2723 2.2073 2.6575 2.3206 3.7464 1.9395 4.5941 2.5400 3.3297 5.1502 3.5039 6.2231 3.2003 1.2762 5.4241 4.0263 3.1056 2.6360 1.1567 4.4067 3.8976 1.5744 2.7906 2.2872 1.3157 6.1472 3.4225 1.9372 3.7111 2.8449 1.5952 1.7279 2.4221 1.8899 1.6516 1.4589 1.4671 1.7009 1.9811 4.7614 3.3897 2.0921 1.4109 2.3627 2.2104 2.3480 1.3616 2.3986 2.0610 1.8676 1.8855 3.0794 3.4496 2.1768 2.2092 2.2926 2.8196 1.2170 2.1200 1.9095 1.4222 1.3130 1.6814 2.2062 1.5978 1.4815 1.4143 1.6697 2.7060 1.2802 1.3043 1.1011 1.3111 1.3381 1.2773 1.3475 1.3114 1.5740 1.4576 1.3499 1.3909 1.9400 1.5574 1.7320 1.3078 1.9400 1.5136 1.9774 1.2144 1.0562 1.1032 1.1898 1.1463 1.1009 1.5785 1.1655 1.1613 1.1909 1.3626 1.3026 2.0929 1.1054 5.3217 5.0083 4.9963 1.2784 9.1389 9.0865 9.8487 1.0728 1.0649 1.0391 1.0722 1.0962 1.0679 1.0948 1.0658 1.0657 1.1007 1.0627 1.0985 1.0643 1.0762 1.0954 1.1053 1.1053 1.1113 1.0900 1.0996 1.1109 1.0892 1.1009 1.0938 1.0983 1.0936 1.0777 1.0534 1.0745 1.1015
0.0011 0.0019 0.0030 0.0034 0.0027 0.0055 0.0044 0.0072 0.0065 0.0134 0.0230 0.0286 0.0384 0.0341 0.0983 0.0609 0.0715 0.1117 0.1571 0.1290 0.1113 0.1555 0.0446 0.1248 0.2782 0.2271 0.2635 0.1594 0.5196 0.4586 0.3730 0.3678 1.0324 0.2898 0.3620 0.3492 0.5861 0.3533 0.8529 0.5175 0.7487 1.2421 0.9043 1.6843 0.8899 0.3733 1.6619 1.3403 1.0712 0.9533 0.4306 1.6494 1.5034 0.6446 1.1787 0.9906 0.5830 2.7468 1.5380 0.8876 1.7699 1.5092 0.8847 0.9617 1.3560 1.0846 1.0139 0.8965 0.9415 1.1364 1.3775 3.3302 2.3752 1.5109 1.0430 1.7803 1.6708 1.7764 1.0528 1.8929 1.6574 1.5507 1.5728 2.5983 2.9925 1.9248 1.9697 2.1172 2.7895 1.2340 2.1756 1.9668 1.4719 1.3911 1.7874 2.4397 1.7774 1.6775 1.6125 1.9283 3.1600 1.5228 1.6092 1.3733 1.6616 1.7137 1.6417 1.7384 1.7308 2.1401 2.0034 1.8646 1.9598 2.7469 2.2326 2.5057 1.9016 2.8512 2.2834 3.0699 1.8982 1.6648 1.7418 1.8853 1.8231 1.7533 2.5251 1.8705 1.8665 1.9204 2.2034 2.1395 3.4550 1.8273 9.8764 9.3981 9.6244 2.5693 19.5937 20.0351 23.1432 6.4000 6.3863 6.2890 6.5554 6.7252 6.6549 6.8451 6.7002 6.7074 6.9316 6.7288 6.9621 6.7521 6.8324 7.0383 7.1085 7.1733 7.3076 7.1930 7.3069 7.3865 7.2884 7.4001 7.3688 7.4608 7.5515 8.4331 9.1719 9.3650 10.1331
0.6507 2.2783 2.2387 1.8778 0.7428 0.3361 0.7821 0.3599 0.5392 2.4145 1.4621 1.9431 2.4388 0.5487 4.3783 2.8767 2.1154 6.9740 0.5664 4.0263 8.9641 5.4333 0.2250 14.8006 14.5111 17.9315 1.5823 19.2709 13.3956 10.4484 4.3202 0.8767 12.7606 12.6973 1.2190 63.5906 5.5522 202.6492 58.0389 37.2674 1.5943 8.4113 5.8650 2.0841 5.2406 78.3500 29.1096 2.7205 5.9590 24.2687 2.8580 7.5814 9.5287 57.8752 0.2250 19.9514 3.2168 110.4914 31.3540 7.7014 7.6215 2.0480 3.3203 4.6726 7.1643 3.1084 2.3165 9.1548 7.9639 7.0044 14.1938 1.5333 3.4878 25.8938 4.0193 2.3027 7.2236 1.5875 1.8393 20.1277 1.7492 10.3164 7.9986 23.8259 5.4747 6.8499 9.3689 26.1365 34.3662 2.2923 8.7442 9.0490 6.2750 5.8127 10.5802 21.2613 29.8277 101.0032 37.2650 18.3167 74.4107 9.3882 12.6334 6.1713 0.9277 2.2250 32.9554 23.0894 18.7700 21.6822 81.5171 81.5087 11.5231 52.6409 231.3220 47.7173 3.0522 26.8618 116.5286 18.4973 39.1668 1.5587 1.8302 47.7137 39.3912 5.8100 142.5272 16.6633 18.8129 36.8714 91.4293 96.7411 21.0162 3.6012 694.9128 13.3464 0.7726 317.3142 640.6426 563.6115 792.9122 35.3516 34.8022 29.5177 25.7517 15.8085 11.4035 0.3238 5.1761 13.4953 66.0034 4.3020 22.3394 10.3640 55.4497 5.9435 1.8421 7.6527 9.2635 10.6804 3.0652 5.5767 0.5294 2.8739 18.2132 15.7033 8.9751 102.8313 122.1052 64.8985 91.2564
0.3489 2.6514 0.1551 0.4069 1.4032 5.6417 1.7134 0.9275 0.6981 1.4946 2.3360 0.7921 0.9153 0.0621 0.2367 0.7454 0.1905 1.8344 1.8711 2.3775 2.4057 0.2101 0.0314 0.3335 0.8247 0.6992 0.4075 5.6128 0.5685 1.2894 0.1862 0.1363 1.1503 1.2880 1.9337 5.9197 0.0616 7.7306 2.7420 4.7355 1.2991 1.7711 4.3842 5.9513 5.1114 2.2016 11.5331 1.0520 0.6241 1.5257 0.4609 4.2430 1.3841 2.0296 1.6934 1.4402 1.1882 1.6237 15.8923 3.9391 0.6811 16.6890 4.7927 3.3432 2.7517 12.7189 1.0210 1.1052 0.5230 1.9204 9.4240 23.1791 0.2902 5.0571 0.5419 8.2302 5.1752 14.1333 0.3315 1.1396 3.4354 1.7837 0.5163 5.3845 4.5732 3.1761 9.7387 2.3378 3.1723 3.6450 2.2397 1.0472 3.2293 7.1513 4.2134 5.6425 12.2285 3.6573 11.8266 3.3929 4.2684 1.0223 3.9491 21.6965 3.6419 0.7936 7.2577 0.2195 8.3786 0.8709 1.1966 1.9840 3.9017 0.8322 1.1077 4.5458 1.9890 0.6512 5.2661 1.3711 2.8179 29.7238 17.8666 7.0437 22.2988 9.7992 9.8410 6.6148 14.3941 9.0918 8.1465 11.1376 0.5481 5.8280 30.6455 7.9881 21.1531 9.4796 13.6262 14.6509 6.3938 44.0835 60.9639 133.9340 43.9160 82.3949 52.3183 18.4376 73.5766 46.0286 61.1600 12.1537 97.2803 161.5292 50.0851 61.8123 42.6066 101.9931 49.6764 46.0259 39.3954 50.3177 71.6417 52.4448 84.9564 218.6813 99.9719 18.7502 40.3481 101.5948 51.0214
0.7075 0.7479 0.7218 0.7491 0.7494 0.7453 0.7491 0.7432 0.7487 0.7419 0.7500 0.7449 0.4664 0.4293 0.6180 0.2143 0.7477 0.7360 0.6677 0.1956 0.6968 0.7273 0.2467 0.3329 0.1359 0.1543 0.7355 0.3662 0.6719 0.7183 0.7048 0.7445 0.4822 0.4319 0.1036 0.5627 0.4190 0.2889 0.3859 0.7496 0.5229 0.5476 0.2450 0.6254 0.4836 0.6005 0.1195 0.4118 0.4857 0.4177 0.2587 0.6282 0.1605 0.0618 0.7126 0.7396 0.4040 0.7215 0.0921 0.2174 0.5393 0.0673 0.2007 0.2696 0.7492 0.1912 0.7436 0.6545 0.4571 0.2545 0.1058 0.1746 0.7460 0.0728 0.3411 0.2284 0.3648 0.6571 0.7439 0.6250 0.3748 0.6789 0.4732 0.5704 0.5814 0.6047 0.0972 0.4472 0.2154 0.7366 0.3095 0.5329 0.7213 0.6543 0.3546 0.5827 0.7410 0.4200 0.7197 0.1130 0.4904 0.6350 0.5149 0.7496 0.5711 0.7140 0.6868 0.5451 0.5493 0.7250 0.3753 0.5892 0.3126 0.7101 0.6592 0.4680 0.6824 0.6725 0.7153 0.5865 0.7301 0.7163 0.7157 0.7470 0.6734 0.7053 0.7265 0.6556 0.7404 0.5775 0.7425 0.7429 0.6915 0.6412 0.2674 0.7042 0.6614 0.4878 0.7282 0.1016 0.1034 0.3393 0.2291 0.0132 0.1006 0.7491 0.2819 0.1689 0.0123 0.6620 0.3791 0.1728 0.7147 0.0603 0.1084 0.3434 0.4344 0.5195 0.7168 0.4600 0.4241 0.5142 0.6554 0.4498 0.7251 0.1323 0.2073 0.1122 0.2015 0.1542 0.6223
0.8287 0.8558 0.8384 0.8566 0.8567 0.8541 0.8565 0.8527 0.8563 0.8518 0.8571 0.8538 0.6361 0.6007 0.7639 0.3529 0.8556 0.8479 0.8007 0.3272 0.8213 0.8421 0.3958 0.4996 0.2392 0.2674 0.8476 0.5361 0.8038 0.8361 0.8269 0.8535 0.6507 0.6032 0.1878 0.7202 0.5905 0.4483 0.5569 0.8569 0.6868 0.7077 0.3936 0.7696 0.6519 0.7504 0.2134 0.5834 0.6539 0.5893 0.4111 0.7717 0.2766 0.1163 0.8322 0.8503 0.5755 0.8382 0.1687 0.3571 0.7007 0.1261 0.3343 0.4247 0.8566 0.3210 0.8530 0.7912 0.6274 0.4057 0.1914 0.2972 0.8545 0.1358 0.5087 0.3719 0.5346 0.7931 0.8531 0.7693 0.5452 0.8088 0.6424 0.7265 0.7353 0.7537 0.1772 0.6180 0.3544 0.8483 0.4727 0.6953 0.8381 0.7910 0.5236 0.7363 0.8513 0.5915 0.8370 0.2031 0.6581 0.7767 0.6798 0.8569 0.7270 0.8332 0.8143 0.7056 0.7091 0.8406 0.5458 0.7415 0.4762 0.8305 0.7946 0.6376 0.8112 0.8042 0.8340 0.7393 0.8440 0.8347 0.8343 0.8552 0.8049 0.8272 0.8416 0.7920 0.8508 0.7322 0.8523 0.8525 0.8176 0.7814 0.4219 0.8264 0.7962 0.6557 0.8427 0.1844 0.1874 0.5067 0.3728 0.0260 0.1827 0.8566 0.4398 0.2889 0.0244 0.7967 0.5498 0.2947 0.8336 0.1137 0.1956 0.5113 0.6057 0.6838 0.8350 0.6301 0.5956 0.6792 0.7918 0.6205 0.8407 0.2338 0.3434 0.2018 0.3354 0.2672 0.7672
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
6 6 6 6 7 6 6 6 8 7 1 6 8 7 6 6 6 6 6 6 6 6 8 6 7 1 6 6 6 6 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
12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 15.99491 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 15.99491 12.00000 14.00307 1.00783 12.00000 12.00000 12.00000 12.00000 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
6978.5713 20441.0982 22769.5423
0.99993 -0.00401 0.01079 0.00404 0.99999 -0.00290 -0.01078 0.00295 0.99994
1
0.01241 0.00424 0.00380
0.25861 0.08829 0.07926
28.19 39.05 47.68 53.55 61.10 67.85 69.04 94.39 108.63 119.92 141.47 150.25 188.93 204.26 218.42 227.10 249.19 278.13 288.28 323.83 357.38 366.06 376.52 409.33 439.46 477.54 532.90 567.83 588.81 614.38 650.80 655.25 662.18 679.22 691.83 727.09 741.37 800.00 807.61 846.06 888.81 920.51 952.26 975.17 988.40 1013.72 1037.56 1081.47 1100.86 1127.21 1143.67 1146.78 1164.14 1199.38 1218.20 1233.56 1247.68 1252.97 1256.54 1268.77 1294.48 1365.25 1395.96 1398.44 1402.47 1419.97 1468.66 1469.37 1501.54 1532.16 1563.00 1567.61 1569.05 1592.92 1611.59 1627.08 1629.63 1630.39 1648.25 1665.13 1680.93 1708.00 1711.95 1721.80 1745.84 1762.59 1769.89 1801.27 1864.42 1887.44 1898.87 1902.38 1906.90 1929.37 1932.59 1971.11 1976.99 1994.56 2001.49 2014.39 2025.60 2044.37 2082.07 2093.36 2110.16 2121.20 2125.10 2129.07 2153.41 2185.63 2197.58 2203.00 2224.98 2230.46 2244.26 2254.55 2260.23 2272.39 2302.26 2335.53 2343.53 2353.31 2355.24 2359.49 2363.85 2365.57 2370.70 2374.64 2376.35 2380.24 2383.57 2402.25 2408.31 2409.96 2553.52 2567.70 2601.53 2657.38 2744.61 2783.33 2873.37 4578.17 4590.36 4611.31 4634.72 4642.84 4679.26 4686.91 4699.74 4702.58 4703.82 4716.63 4718.96 4721.18 4722.90 4751.28 4753.60 4775.09 4806.64 4815.05 4831.85 4833.31 4848.76 4859.82 4865.15 4885.47 4925.53 5243.42 5531.04 5533.65 5685.12
0.547355
0.573868
0.574812
0.487133
-1308.866958
-1308.840445
-1308.839501
-1308.927179
2.940735D-04
MUNgauss
RevisionA2.1
retrievium
18-Feb-2021
DUDE CCCCn1c(c(c(=O)[nH]c1=O)N(Cc2ccccc2)C(=O)C[NH+]3CCCC3)N C07340188
RHF
6-31G(d)
(6D,10F)
C1
400.234865
|X|Y|Z|
101.335588 51.957149 37.742961
58.355405
21
|36.858105|
|12.468174|36.858105|
|7.488216|12.446668|36.858105|
|4.885439|7.524822|12.472910|36.858105|
|3.769685|4.934827|7.588893|12.883173|53.358707|
|3.272475|4.039613|5.663461|7.616435|18.937010|36.858105|
|2.693650|3.163759|4.138058|5.078109|10.880916|13.946077|36.858105|
|2.505427|2.894152|3.722819|4.450777|9.247687|7.837245|13.241201|36.858105|
|2.180869|2.454229|3.032902|3.474257|6.469290|5.356654|8.094037|15.794430|73.516695|
|2.753896|3.235590|4.250093|5.193208|11.121583|7.081045|8.061553|13.840621|15.104122|53.358707|
|2.539598|2.916855|3.681252|4.291608|8.045344|5.164954|5.821996|9.355103|13.842942|25.958196|0.500000|
|3.344265|4.143750|5.815104|7.830189|18.645529|7.920941|6.798107|7.751074|9.600487|18.981381|0.263272|36.858105|
|3.484142|4.306233|5.710097|7.076849|11.462637|5.448343|4.770827|5.396237|7.554667|11.569581|0.217292|15.996855|73.516695|
|2.365310|2.693775|3.341337|3.859542|7.015820|7.814925|13.361398|7.767645|12.019760|7.072130|0.118261|4.506829|6.251108|53.358707|
|2.147507|2.452246|2.912498|3.412561|5.748363|5.842311|7.585728|5.411127|8.929323|5.540210|0.096603|3.693537|5.358088|17.577338|36.858105|
|1.855756|2.091035|2.423782|2.804314|4.603749|4.218124|5.393115|4.665827|8.558397|4.889454|0.089407|3.163483|4.739911|10.070897|12.516708|36.858105|
|1.683471|1.874962|2.119781|2.405041|3.777550|3.340092|3.939543|3.481813|6.374393|3.878774|0.072458|2.591373|3.998561|6.897625|7.626297|13.691374|36.858105|
|1.513003|1.671366|1.865670|2.097769|3.248898|2.761371|3.206910|3.000318|5.644674|3.437989|0.065849|2.289219|3.603941|5.247115|5.029850|7.888182|13.746644|36.858105|
|1.475588|1.629594|1.824587|2.056619|3.215458|2.676754|3.159332|3.112366|6.064337|3.576244|0.069753|2.331007|3.688183|4.966411|4.420543|6.829026|7.942228|13.755445|36.858105|
|1.586708|1.764573|2.006759|2.288705|3.678721|3.068378|3.775855|3.873177|7.854991|4.320607|0.084460|2.720088|4.243716|5.836142|4.982099|7.917058|6.902065|7.956320|13.745580|36.858105|
|1.787037|2.009862|2.334274|2.706706|4.507245|3.930406|5.171050|5.122198|10.281945|5.312035|0.099981|3.275138|4.934934|8.417638|7.443040|13.703630|7.948898|6.864000|7.908997|13.734715|36.858105|
|2.237777|2.466706|3.025055|3.286567|5.714240|5.684764|8.087011|6.369995|11.212111|6.115746|0.107537|3.857013|5.553751|19.231113|7.656788|5.814613|4.423935|3.531252|3.373445|3.884157|5.175216|36.858105|
|2.357353|2.555450|3.181034|3.321670|5.768452|5.420411|7.077221|6.250708|10.912663|6.342598|0.112921|3.999071|5.802309|11.479334|5.284271|4.303561|3.465105|2.910560|2.843955|3.256361|4.092537|15.847258|73.516695|
|1.921525|2.081362|2.453380|2.626091|4.304894|3.984082|5.061337|4.418140|8.376448|4.600293|0.084867|2.964396|4.462226|10.410111|6.508100|5.905630|4.949800|3.981084|3.695267|4.050537|5.072045|12.431223|14.571622|36.858105|
|1.791085|1.908624|2.233569|2.342715|3.801048|3.329373|4.129290|3.990854|8.024160|4.293918|0.082036|2.725027|4.188461|7.213499|4.472552|4.402717|3.840971|3.377826|3.311141|3.655450|4.255767|7.925298|13.097619|12.845762|53.358707|
|1.898712|2.007622|2.371485|2.443742|3.975158|3.459637|4.223750|4.108398|8.077263|4.482313|0.085510|2.855777|4.387707|7.022460|4.107699|3.838910|3.324247|2.923583|2.876928|3.193647|3.732539|8.040942|16.390002|9.537304|25.614249|0.500000|
|1.600735|1.684151|1.926249|1.995995|3.134604|2.672561|3.143517|3.040662|5.979153|3.441517|0.066798|2.245437|3.535630|5.250699|3.543972|3.607740|3.410818|3.131725|3.033665|3.173480|3.458847|5.041309|8.553439|7.548630|17.307656|0.255420|36.858105|
|1.489718|1.557777|1.771002|1.827018|2.855260|2.362469|2.757783|2.797055|5.636345|3.242170|0.064485|2.098473|3.354301|4.349696|2.925962|3.049911|2.876416|2.756105|2.786862|2.947419|3.091256|3.971016|7.090282|5.055647|10.769932|0.191461|12.372605|36.858105|
|1.559130|1.643216|1.889871|1.968640|3.137448|2.578025|3.094938|3.296074|6.995210|3.766545|0.075991|2.362231|3.755298|4.766863|3.104346|3.273168|2.953299|2.833371|2.976998|3.310336|3.500364|4.342894|7.904736|5.090167|10.984179|0.202106|7.745178|12.311421|36.858105|
|1.701361|1.822577|2.128410|2.263201|3.705064|3.147220|3.987861|4.216167|9.305723|4.516220|0.088914|2.763061|4.274200|6.495220|4.108950|4.386632|3.743574|3.461473|3.628575|4.212959|4.742591|6.207198|10.462753|7.562205|17.215165|0.259457|7.993950|7.819547|12.503822|36.858105|
|3.397232|4.177759|5.531621|6.814367|11.138414|14.051978|8.028034|5.172888|7.182042|6.411241|0.104964|5.266668|7.381802|9.193075|5.760777|3.997806|3.326691|2.707441|2.538872|2.801065|3.504421|5.166578|8.532098|3.862364|4.274368|0.090076|2.595667|2.250719|2.376497|2.855498|53.358707|
|17.551907|8.781234|6.791593|4.517219|4.973868|3.128193|2.630207|2.510647|3.908246|3.818093|0.072926|3.394301|6.457027|3.123119|2.059762|1.797799|1.624852|1.468957|1.443979|1.560539|1.751690|2.196288|4.169794|1.884020|2.423103|0.052713|1.589545|1.493054|1.572399|1.704257|4.260190|0.500000|
|17.570152|8.794693|5.465925|4.059828|4.348695|2.822508|2.370165|2.216613|3.475880|3.290919|0.062620|2.880798|5.369411|2.877721|1.954675|1.709365|1.567397|1.418355|1.382306|1.476023|1.646531|2.001236|3.710329|1.747003|2.221800|0.047749|1.473942|1.376328|1.433677|1.555442|4.014637|0.301879|0.500000|
|17.538432|8.768338|6.776130|4.503420|4.954590|3.300643|2.724053|2.491056|3.870445|3.637001|0.068011|3.168801|5.671908|3.313216|2.199853|1.884453|1.714944|1.533342|1.485536|1.590893|1.796730|2.331157|4.391332|2.005370|2.537376|0.055186|1.670049|1.543455|1.602283|1.746789|4.806963|0.301503|0.301857|0.500000|
|8.857771|17.503395|8.834612|6.902195|6.253228|3.966786|3.091579|2.756392|4.175869|4.074633|0.074543|3.732366|6.661975|3.659650|2.505833|2.122954|1.921173|1.704700|1.646000|1.766698|2.011621|2.435362|4.402415|2.075363|2.557927|0.054471|1.667137|1.530152|1.600995|1.782186|5.922211|0.172989|0.213198|0.210491|0.500000|
|8.863983|17.530451|8.868161|6.944608|6.290552|3.679101|2.957465|2.783031|4.223565|4.332384|0.081112|4.113503|8.034340|3.410090|2.305587|2.001986|1.797665|1.617974|1.590273|1.725584|1.949335|2.284267|4.182125|1.942951|2.442353|0.052120|1.587941|1.481692|1.571755|1.737748|4.984336|0.211051|0.213163|0.172937|0.303826|0.500000|
|6.856090|8.837618|17.564798|8.924568|9.509064|5.105266|3.980657|3.798400|5.543066|6.169645|0.111724|6.271489|11.781626|4.336829|2.728937|2.316832|2.019153|1.795254|1.776382|1.968052|2.275384|2.954358|5.663828|2.394848|3.032777|0.066299|1.917619|1.786043|1.925291|2.149398|6.301032|0.203449|0.140328|0.168431|0.173390|0.212112|0.500000|
|6.881038|8.836428|17.488222|8.801230|9.371743|5.970068|4.327745|3.732543|5.438586|5.487003|0.096210|5.120873|8.375053|4.890073|3.078202|2.508843|2.197698|1.914773|1.853944|2.028522|2.374836|3.309275|6.264307|2.659450|3.266859|0.071470|2.064326|1.874836|1.981807|2.237173|8.618380|0.169534|0.140560|0.203935|0.210671|0.173642|0.303739|0.500000|
|4.508506|6.819947|8.741262|17.619087|12.447814|7.232460|4.832651|4.023732|5.711808|5.955050|0.101744|5.850276|9.289221|5.260134|3.581318|2.898407|2.515931|2.173906|2.099474|2.305496|2.727166|3.223215|5.617132|2.620270|3.122075|0.065684|1.970772|1.785728|1.901374|2.193426|10.455403|0.110874|0.108215|0.118582|0.205042|0.171425|0.173397|0.207346|0.500000|
|4.546770|6.869487|8.870770|17.694236|12.608137|5.804443|4.350221|4.095268|5.822934|6.829296|0.120260|7.704844|14.666051|4.581944|3.049446|2.601883|2.248759|1.995696|1.980582|2.208019|2.567558|2.896144|5.189200|2.368142|2.920685|0.061769|1.844987|1.711426|1.854065|2.112329|6.905637|0.120273|0.108879|0.111360|0.170420|0.208073|0.214842|0.173457|0.304854|0.500000|
|2.102245|2.368399|2.764527|3.139264|5.044595|4.997430|5.812376|4.301116|7.181162|4.647038|0.082438|3.200235|4.757536|12.407699|17.552014|8.927693|7.418345|4.826334|4.008460|4.205535|5.598936|6.948673|8.779694|6.688839|6.009895|0.112414|3.642378|2.914926|2.969612|3.818011|7.434450|0.055609|0.053404|0.060563|0.068003|0.061243|0.071324|0.082672|0.092906|0.077393|0.500000|
|2.274547|2.658379|3.151413|3.855226|6.440370|6.563195|7.587682|5.291777|8.224591|5.727101|0.098420|3.984871|5.757299|12.679722|17.633975|8.911152|6.318916|4.483181|4.009390|4.484689|6.316237|5.770296|7.900921|4.801212|4.908869|0.094795|2.957008|2.520204|2.680115|3.404934|9.010840|0.060035|0.057583|0.064137|0.076361|0.069731|0.080465|0.091066|0.116091|0.095554|0.305836|0.500000|
|1.696245|1.882983|2.111139|2.372707|3.653110|3.246404|3.678742|3.156456|5.626515|3.584207|0.066617|2.453980|3.806401|6.448154|7.119836|8.888807|17.685994|8.942892|5.653649|4.964678|5.643407|4.193159|5.900499|4.734129|4.913302|0.088136|3.288727|2.723238|2.716437|3.353927|4.598964|0.045157|0.043987|0.048315|0.054114|0.049807|0.055315|0.061365|0.069897|0.061107|0.228768|0.169235|0.500000|
|1.420341|1.558454|1.718654|1.912202|2.906195|2.439316|2.755774|2.576177|4.795637|3.018575|0.058133|2.041872|3.253734|4.427486|4.112800|5.627546|8.924171|17.723241|8.907497|5.650135|4.947827|3.041341|4.560501|3.453714|4.073849|0.072720|2.880337|2.551220|2.558658|3.014390|3.312340|0.038240|0.037198|0.040051|0.044331|0.041924|0.045869|0.049045|0.055275|0.050658|0.114897|0.104580|0.216351|0.500000|
|1.366301|1.499301|1.662343|1.857413|2.863761|2.337138|2.702248|2.704709|5.269353|3.189081|0.063092|2.095261|3.365900|4.133040|3.538318|4.929744|5.645993|8.910740|17.725132|8.905606|5.632782|2.865252|4.417626|3.132443|3.962275|0.071072|2.747281|2.594821|2.753681|3.215880|3.026847|0.037236|0.035729|0.038134|0.042013|0.040826|0.045147|0.046739|0.052518|0.050090|0.091161|0.091215|0.124296|0.214474|0.500000|
|1.533260|1.699122|1.926829|2.187721|3.505904|2.842029|3.459480|3.734894|7.787166|4.281472|0.086060|2.664370|4.215212|5.084375|4.063726|5.642472|4.967235|5.653010|8.914765|17.719022|8.936972|3.460695|5.363110|3.531913|4.562598|0.082865|2.936479|2.835430|3.268519|4.019145|3.479328|0.042168|0.039679|0.042484|0.046914|0.046490|0.053048|0.053652|0.060487|0.059363|0.096548|0.104575|0.107725|0.124138|0.214713|0.500000|
|1.897995|2.146371|2.536261|2.969741|5.129196|4.434689|6.212065|6.829923|14.756803|6.639909|0.124551|3.857159|5.689945|9.207380|6.840099|8.888028|5.645161|4.951232|5.645851|8.944966|17.765446|5.562135|8.055173|4.939653|5.855584|0.108375|3.375328|3.080892|3.624307|4.962138|5.070219|0.052036|0.048233|0.052742|0.058970|0.057993|0.069476|0.071140|0.081327|0.078494|0.140094|0.168367|0.123889|0.107502|0.124239|0.216705|0.500000|
|1.920202|2.060297|2.400648|2.525154|4.021632|3.699316|4.377778|3.724924|6.773301|4.061428|0.074975|2.712403|4.136094|8.504574|5.694079|4.948428|4.497155|3.627010|3.260798|3.423558|4.118033|8.867825|12.162296|17.587441|12.390211|0.218863|7.182165|4.632855|4.301796|5.568206|5.158353|0.051953|0.048632|0.056271|0.057538|0.052985|0.064468|0.073307|0.070809|0.062837|0.181964|0.122133|0.127963|0.090631|0.078229|0.083498|0.109864|0.500000|
|1.804422|1.968024|2.291246|2.496709|4.061781|3.712102|4.715484|4.184720|8.081459|4.377961|0.081430|2.815832|4.265912|9.602371|7.244123|7.732314|6.564016|5.099393|4.605000|4.969392|6.269402|8.606706|10.541332|17.710134|12.384058|0.183880|6.638824|4.721241|4.782123|7.130719|4.896381|0.049009|0.045921|0.051884|0.054851|0.051515|0.061855|0.067923|0.069940|0.063339|0.203513|0.142706|0.165866|0.118581|0.104701|0.114734|0.155663|0.299973|0.500000|
|1.623203|1.692335|1.927062|1.968151|3.051095|2.597398|2.971796|2.817677|5.373002|3.246200|0.062701|2.159525|3.416627|4.905781|3.298936|3.226453|3.085231|2.801721|2.666549|2.758312|3.023217|4.690283|8.243663|6.594564|12.278985|0.229492|17.636670|8.582943|5.767215|5.769723|3.505475|0.044688|0.041525|0.047433|0.046625|0.044039|0.053138|0.057949|0.054116|0.050248|0.096694|0.077635|0.085112|0.072752|0.067490|0.070971|0.082335|0.201548|0.153753|0.500000|
|1.536187|1.625210|1.844745|1.931883|3.015459|2.578819|3.023970|2.888039|5.648574|3.270306|0.063330|2.146298|3.383916|5.134089|3.674715|3.896788|3.851485|3.579054|3.391269|3.427432|3.657165|4.668437|7.459207|7.282747|12.419193|0.181737|17.628079|8.702652|6.173028|6.819136|3.446471|0.042141|0.039488|0.044398|0.045018|0.042694|0.050604|0.054651|0.053542|0.049767|0.106661|0.084481|0.103428|0.092182|0.085057|0.086332|0.095404|0.196463|0.205728|0.300952|0.500000|
|1.470540|1.522045|1.722684|1.752690|2.711237|2.218012|2.536573|2.571509|5.086910|3.043568|0.060770|1.993860|3.215545|3.909737|2.607109|2.651703|2.507368|2.395578|2.409094|2.538507|2.669397|3.542555|6.575226|4.270017|8.451937|0.170331|8.749797|17.617560|8.715149|5.822117|2.892764|0.041089|0.037768|0.042467|0.041406|0.040146|0.048476|0.050808|0.047421|0.045613|0.072631|0.063426|0.066904|0.062280|0.062826|0.068344|0.074676|0.113520|0.108038|0.221634|0.177226|0.500000|
|1.383101|1.446999|1.629049|1.687789|2.612742|2.146116|2.481403|2.515104|5.047649|2.948009|0.058912|1.921130|3.093777|3.891572|2.709950|2.901723|2.817901|2.780973|2.827432|2.916395|2.954654|3.406163|5.923817|4.308756|8.055143|0.141045|8.819740|17.617759|8.694179|6.197470|2.799889|0.038430|0.035703|0.039680|0.039635|0.038405|0.045491|0.047614|0.046079|0.044200|0.075264|0.065406|0.074007|0.072550|0.074475|0.078294|0.080219|0.111495|0.118609|0.185097|0.227034|0.303664|0.500000|
|1.609589|1.684554|1.945050|2.001012|3.188437|2.584194|3.066062|3.322890|6.992962|3.871575|0.078870|2.427030|3.880501|4.561936|2.889144|2.947887|2.634040|2.502876|2.619000|2.929761|3.142392|4.167227|8.101105|4.520514|9.243366|0.199238|6.177429|8.731221|17.581974|8.859719|3.216550|0.045424|0.040972|0.045977|0.045231|0.044721|0.055643|0.056707|0.053120|0.052358|0.076588|0.070450|0.068030|0.063102|0.067540|0.081146|0.092675|0.108834|0.113576|0.143295|0.135200|0.225999|0.177048|0.500000|
|1.461275|1.541764|1.758553|1.841672|2.914405|2.358253|2.806901|3.040255|6.503733|3.538245|0.072510|2.218878|3.566137|4.232979|2.836511|3.078906|2.816929|2.789732|3.015284|3.349398|3.391393|3.658269|6.528410|4.172269|7.858803|0.144531|5.762113|8.652951|17.622756|8.810879|2.950933|0.040993|0.037514|0.041459|0.041737|0.041274|0.049840|0.050703|0.049450|0.048695|0.074780|0.069091|0.071222|0.070287|0.079124|0.094579|0.097068|0.099453|0.114751|0.125352|0.142613|0.186375|0.222577|0.303328|0.500000|
|1.621606|1.748225|2.022648|2.180742|3.544561|3.014623|3.810743|3.969543|8.702107|4.264449|0.083884|2.628555|4.078918|6.327759|4.326500|5.041705|4.372288|4.157817|4.466219|5.205338|5.626500|5.555743|8.651473|7.131107|12.390831|0.182438|7.047110|6.656526|8.741025|17.614788|3.758122|0.044876|0.041421|0.046068|0.047842|0.046528|0.056241|0.058640|0.059387|0.056891|0.110923|0.098558|0.105047|0.098508|0.108296|0.135000|0.153761|0.147067|0.223064|0.141873|0.197187|0.136819|0.167423|0.173748|0.217516|0.500000|
|1.820586|1.965452|2.330452|2.499623|4.200111|3.555442|4.682984|5.307730|12.788934|5.467541|0.108080|3.206294|4.887671|7.270400|4.311316|4.475064|3.630861|3.313255|3.530420|4.298140|5.058692|6.823345|12.029705|6.761417|12.202942|0.229382|5.729269|5.620620|8.595655|17.651033|4.220126|0.050903|0.045941|0.051632|0.052951|0.052182|0.065973|0.067610|0.066363|0.064866|0.106719|0.100699|0.089635|0.079297|0.086393|0.116315|0.159761|0.138722|0.173170|0.128422|0.139689|0.129514|0.129305|0.217665|0.193680|0.299882|0.500000|
|4.018596|5.075181|6.779800|7.718855|10.271109|9.378653|5.878494|4.292554|6.125850|5.664834|0.095353|4.893503|7.227902|6.871509|4.456667|3.316436|2.860624|2.386528|2.246075|2.446303|2.965059|4.217409|7.301105|3.304720|3.781844|0.080493|2.352075|2.063362|2.160822|2.531298|26.088565|0.099631|0.095302|0.117877|0.151289|0.117636|0.145542|0.231585|0.255576|0.150984|0.121414|0.139050|0.081407|0.060528|0.055449|0.062794|0.087045|0.091858|0.085348|0.065605|0.063512|0.054776|0.052562|0.060199|0.054986|0.067698|0.075743|0.500000|
|3.021610|3.537145|4.449680|5.046993|8.111517|9.534446|7.523777|4.829385|7.040076|5.661177|0.095090|4.347813|6.241941|10.597936|6.669989|4.353659|3.648410|2.896130|2.659662|2.897957|3.650365|6.048440|9.527709|4.515389|4.771884|0.100054|2.882741|2.433734|2.529142|3.071373|26.064253|0.077903|0.073901|0.088902|0.102497|0.086665|0.107691|0.143974|0.153613|0.111523|0.189984|0.197622|0.105234|0.072331|0.064246|0.072359|0.105108|0.126747|0.114759|0.080123|0.078374|0.063573|0.061522|0.069239|0.063379|0.082494|0.090968|0.317529|0.500000|
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