Version2.0
2020-07-18T00:59:40Z
10.1021/jm300687e
Gaussian16
RevisionB.01
CFLINN
05-May-2020
#N HF/6-31G(d) OPT=(MaxStep=1) FREQ IOp(6/10=2,6/11=2,6/12=2)
DUDE CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)N5CCc6ccccc6C5 C19522994
RHF
6-31G(d)
(6D,7F)
CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)N5CCc6ccccc6C5
C01[X(C29H28N6O1)]
186
C1
596
CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1Cc1ccccc1)N1CCc2c(C1)cccc2
CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1Cc1ccccc1)N1CCc2c(C1)cccc2
CCc1ccc2NC(=O)C(=Cc2c1)[C@@H](N3CCc4ccccc4C3)c5nnnn5Cc6ccccc6
InChIKey=BLGPSRQGTLGNOB-HHHXNRCGSA-N
InChI=1S/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1
InChI=1/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1/f/h30H
CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)N5CCc6ccccc6C5
C01[X(C29H28N6O1)]
186
C01
596
CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c1nnnn1Cc1ccccc1)N1CCc2c(C1)cccc2
CC[C]1[CH][CH][C]2[C]([CH]1)C=C(C(=O)N2)[C@H]([C]1[N][N][N][N]1C[C]1[CH][CH][CH][CH][CH]1)N1CC[C]2[C]([CH][CH][CH][CH]2)C1
CC[C]1[CH][CH][C]2NC(=O)C(=C[C]2[CH]1)[C@H]([C]3[N][N][N]N3C[C]4[CH][CH][CH][CH][CH]4)N5CC[C]6[CH][CH][CH][CH][C]6C5
InChIKey=BLGPSRQGTLGNOB-HHHXNRCGSA-N
InChI=1S/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1
InChI=1/C29H28N6O/c1-2-20-12-13-26-24(16-20)17-25(29(36)30-26)27(34-15-14-22-10-6-7-11-23(22)19-34)28-31-32-33-35(28)18-21-8-4-3-5-9-21/h3-13,16-17,27H,2,14-15,18-19H2,1H3,(H,30,36)/t27-/m1/s1/f/h30H
3753.3560496151
-1516.0267319
1-A
18185.0685
126
470
596
|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|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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0.07911 0.12620 0.13519 0.13693 0.14916 0.15855 0.16237 0.16875 0.19736 0.21363 0.22468 0.23071 0.23897 0.25314 0.26192 0.26504 0.26730 0.27074 0.27716 0.28029 0.29279 0.29584 0.30013 0.30243 0.30609 0.31214 0.31699 0.32038 0.32257 0.32621 0.33035 0.33410 0.33702 0.34009 0.34241 0.34733 0.35009 0.35860 0.36532 0.36917 0.37236 0.38487 0.39134 0.40247 0.40357 0.41500 0.41778 0.42260 0.43063 0.43585 0.44175 0.45263 0.45778 0.46262 0.46899 0.47236 0.47766 0.48780 0.49492 0.49902 0.50979 0.51277 0.52116 0.52858 0.53145 0.53721 0.54112 0.54640 0.55962 0.56540 0.59419 0.60578 0.61210 0.63210 0.64753 0.66085 0.67091 0.69106 0.70189 0.70506 0.70941 0.71542 0.72248 0.72922 0.73487 0.73628 0.74295 0.74842 0.74880 0.75566 0.75873 0.76340 0.76490 0.76984 0.77347 0.77514 0.77790 0.78000 0.78083 0.79171 0.79543 0.80494 0.80642 0.81342 0.81937 0.82416 0.82713 0.82862 0.83136 0.83487 0.83738 0.83861 0.84107 0.84673 0.85184 0.85251 0.85637 0.86028 0.86474 0.87242 0.87750 0.88246 0.89426 0.89491 0.90689 0.91042 0.91690 0.92212 0.92789 0.92932 0.93269 0.94425 0.94960 0.95783 0.95945 0.96531 0.97362 0.98110 0.98411 0.99438 0.99849 1.00451 1.01158 1.02156 1.03027 1.03366 1.03904 1.04207 1.05679 1.06312 1.06972 1.07305 1.07662 1.08654 1.09444 1.09731 1.10426 1.10820 1.11144 1.11387 1.11618 1.11795 1.11865 1.12601 1.13061 1.13488 1.13860 1.14202 1.14544 1.15172 1.15428 1.15770 1.16081 1.16588 1.16893 1.17233 1.18246 1.18611 1.19166 1.19402 1.19920 1.20592 1.20825 1.21341 1.21807 1.22232 1.22461 1.23092 1.23658 1.24258 1.24418 1.24620 1.25233 1.25901 1.26591 1.27112 1.27860 1.28569 1.29680 1.29948 1.30741 1.31332 1.31829 1.32251 1.32846 1.34174 1.34948 1.35443 1.36608 1.36924 1.37785 1.39003 1.40355 1.41933 1.42170 1.42267 1.43061 1.44428 1.44864 1.46301 1.46961 1.47325 1.47498 1.48654 1.48954 1.49752 1.50552 1.51086 1.52676 1.53771 1.56568 1.57354 1.58436 1.60520 1.62251 1.62734 1.65238 1.65635 1.66311 1.66762 1.67913 1.68298 1.68841 1.69019 1.69648 1.70571 1.70798 1.72635 1.72944 1.73901 1.73978 1.74447 1.75477 1.75588 1.76213 1.76520 1.76976 1.77608 1.78580 1.79037 1.79399 1.80961 1.81712 1.82935 1.85028 1.85812 1.87314 1.87756 1.89225 1.92693 1.93758 1.95037 1.95645 1.97306 1.98894 1.99547 2.01978 2.02865 2.04702 2.05048 2.06691 2.07218 2.08805 2.09511 2.10024 2.11289 2.11981 2.12432 2.12856 2.14034 2.14332 2.14578 2.15845 2.16592 2.17226 2.18164 2.18514 2.19477 2.20368 2.20416 2.21210 2.22104 2.23503 2.24222 2.24482 2.25113 2.25719 2.26322 2.26551 2.27095 2.27648 2.29116 2.30053 2.30291 2.30510 2.31314 2.32208 2.33213 2.33488 2.34760 2.35827 2.37309 2.38988 2.39480 2.40853 2.41048 2.41815 2.42644 2.44886 2.45850 2.45974 2.46462 2.46755 2.47421 2.47879 2.48934 2.51039 2.51186 2.51937 2.52594 2.53487 2.53873 2.54759 2.55617 2.56011 2.57271 2.57848 2.58762 2.59478 2.59957 2.60581 2.61793 2.62259 2.62964 2.63475 2.63744 2.64053 2.65058 2.65474 2.66009 2.66651 2.67098 2.68000 2.68465 2.69204 2.70629 2.71674 2.73051 2.73652 2.75026 2.75610 2.77203 2.78673 2.79297 2.79560 2.81874 2.82485 2.85187 2.85532 2.87351 2.90220 2.92251 2.92289 2.94543 2.94958 2.95749 2.97180 2.97318 2.99262 2.99876 3.00312 3.00793 3.02627 3.03079 3.03861 3.04110 3.04982 3.06349 3.06665 3.07662 3.08680 3.09175 3.10912 3.11550 3.12045 3.12955 3.13871 3.15450 3.15892 3.17657 3.19085 3.20094 3.21387 3.22238 3.23587 3.26430 3.28233 3.29432 3.30644 3.31123 3.34664 3.36261 3.41446 3.42774 3.43690 3.44872 3.50432 3.53788 3.58715 3.61507 3.77103 3.81976 3.84760 3.90619 3.99310 4.19857 4.45363 4.48640 4.51067 4.52396 4.52699 4.54080 4.54572 4.55243 4.55582 4.56325 4.58023 4.59527 4.61215 4.62541 4.66784 4.67300 4.69942 4.74988 4.75588 4.78238 4.80548 4.81446 4.82190 4.85357 4.87785 4.89840 4.94174 4.95612 4.96817 5.12780 5.14342 5.19977 5.22496 5.28461
10.36936
3.7005 1.9134 3.0782
5.1798
|XX|YY|ZZ|XY|XZ|YZ|
-192.7698 -191.8217 -225.2827 9.7923 1.3966 -7.2761
|XX|YY|ZZ|XY|XZ|YZ|
10.5216 11.4697 -21.9913 9.7923 1.3966 -7.2761
|XXX|YYY|ZZZ|XYY|XXY|XXZ|XZZ|YZZ|YYZ|XYZ|
18.0122 24.8274 78.2837 28.5091 12.3455 35.1250 52.2692 64.2449 7.5237 29.3957
|XXXX|YYYY|ZZZZ|XXXY|XXXZ|YYYX|YYYZ|ZZZX|ZZZY|XXYY|XXZZ|YYZZ|XXYZ|YYXZ|ZZXY|
-12877.3496 -8798.5779 -2895.6300 -144.8795 -153.8630 299.0324 -8.6676 68.1710 -63.4934 -3430.2626 -2653.2528 -1962.3108 -16.0955 1.8894 64.4379
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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|
9.6476 16.9973 23.2834 26.2920 33.0576 36.6246 46.2026 51.4333 68.0881 80.2979 87.0336 109.3598 130.3760 137.0628 157.4643 164.9921 185.7907 209.7445 224.7188 243.4505 248.4689 265.3808 281.4424 289.1698 307.2781 324.5181 350.7151 372.9585 385.0145 394.2062 428.8234 436.0900 439.6006 455.3862 480.4560 485.4150 491.2372 497.0619 518.3778 522.1078 558.7949 574.1657 608.3502 613.1080 640.6476 643.8479 647.7573 669.3656 679.2537 697.2711 722.1393 736.2172 762.5507 783.3212 789.9278 806.9338 811.3652 817.1538 825.8316 839.4494 840.6323 852.8573 858.4646 872.0177 895.4929 900.5622 913.5080 929.7255 932.0439 955.6580 963.0598 979.3693 989.6417 1020.9784 1024.5268 1026.7783 1033.3565 1060.9583 1063.7361 1064.8420 1087.4343 1088.2933 1090.7837 1108.4728 1112.5591 1113.0078 1117.5317 1130.0489 1132.0312 1138.2627 1140.5348 1160.0394 1177.2425 1186.3009 1187.5855 1199.5315 1205.2079 1214.3947 1223.3651 1243.8207 1256.8408 1270.5187 1273.9620 1277.1989 1286.0267 1304.4304 1305.8733 1306.4026 1320.0117 1325.4345 1335.5559 1346.7271 1359.2921 1359.9630 1384.5625 1389.1583 1392.5954 1397.0951 1411.7210 1418.6332 1423.5610 1456.4874 1465.4939 1470.0273 1493.6092 1498.4363 1512.2592 1521.8683 1526.9837 1538.1723 1555.3010 1562.1671 1574.2484 1587.0451 1589.8683 1623.2454 1624.7609 1626.7862 1628.9377 1635.0307 1636.2141 1640.5855 1649.7191 1653.4929 1654.3604 1667.5292 1671.1000 1673.6882 1675.3480 1724.8394 1785.4160 1785.6853 1788.6653 1813.0262 1814.3375 1815.8271 1850.2951 1925.4881 3137.8714 3195.4091 3202.2759 3204.4315 3209.6106 3239.3426 3240.2260 3251.7988 3267.6646 3274.8142 3279.2208 3280.1191 3317.1255 3332.2339 3341.6845 3346.4307 3353.4273 3356.7589 3358.0168 3364.5679 3366.3367 3372.7875 3374.0747 3381.8637 3383.0759 3387.3079 3391.5988 3852.6940
5.6934 5.0848 5.4857 4.1523 3.9577 2.9068 4.2554 5.1636 4.9225 6.2825 5.9302 5.1766 4.6998 3.3397 4.9626 5.1081 2.9748 5.1124 1.8984 3.8273 3.6129 3.4002 4.6326 2.6369 3.1156 4.0853 3.5233 7.2467 3.4256 3.6154 2.7865 3.6455 3.3190 2.9144 3.0703 3.5026 3.5490 3.7401 3.5572 3.1384 3.5971 6.1914 5.2738 5.5905 4.1849 5.0936 5.9361 2.1092 6.2273 1.9018 3.9229 4.0967 3.9883 2.4594 3.0633 4.4186 3.1983 5.7534 3.8542 1.7934 2.1508 1.4286 2.9892 3.5964 3.8762 3.3368 4.1106 1.5048 4.3479 3.7106 1.2590 1.3661 3.8387 2.9829 1.6694 1.5852 2.5288 1.5666 1.3634 2.5478 1.3620 2.3406 5.8952 1.3750 1.4059 1.3776 1.7104 1.8737 1.5402 9.2688 2.5249 1.7605 2.3144 1.8446 1.7731 2.9724 2.9211 2.4458 2.2859 2.4755 2.3181 1.8007 2.6086 1.7023 2.1799 2.3812 1.3079 2.0684 2.3962 2.3015 1.4285 1.6466 2.0887 2.1607 1.4444 1.4092 1.7102 2.9075 1.5072 2.5356 1.7279 1.9822 1.5607 1.6520 1.3410 1.5189 1.4259 1.5148 1.3989 1.8109 1.6462 1.2457 1.5655 3.5345 2.8601 2.1041 1.3476 1.6994 2.4591 1.0914 1.4314 1.0479 1.5369 1.1049 1.3990 1.2304 2.0340 2.1551 3.0471 9.1125 6.2649 5.7095 5.1777 5.1641 5.5225 5.7306 6.5475 7.9065 1.0734 1.0700 1.0374 1.0612 1.0610 1.1023 1.1037 1.0933 1.1029 1.1044 1.0926 1.0616 1.0862 1.1055 1.0874 1.0903 1.0887 1.0920 1.0868 1.0935 1.0899 1.0964 1.0932 1.0984 1.0961 1.0933 1.0991 1.0782
0.0003 0.0009 0.0018 0.0017 0.0025 0.0023 0.0054 0.0080 0.0134 0.0239 0.0265 0.0365 0.0471 0.0370 0.0725 0.0819 0.0605 0.1325 0.0565 0.1336 0.1314 0.1411 0.2162 0.1299 0.1733 0.2535 0.2553 0.5939 0.2992 0.3310 0.3019 0.4085 0.3779 0.3561 0.4176 0.4863 0.5046 0.5444 0.5632 0.5041 0.6618 1.2026 1.1500 1.2382 1.0120 1.2441 1.4675 0.5568 1.6928 0.5448 1.2053 1.3083 1.3664 0.8891 1.1262 1.6952 1.2405 2.2635 1.5487 0.7446 0.8955 0.6122 1.2979 1.6113 1.8314 1.5945 2.0211 0.7664 2.2254 1.9967 0.6880 0.7720 2.2151 1.8320 1.0324 0.9847 1.5910 1.0390 0.9090 1.7021 0.9489 1.6333 4.1326 0.9954 1.0253 1.0055 1.2585 1.4097 1.1629 7.0755 1.9351 1.3958 1.8898 1.5295 1.4734 2.5198 2.4999 2.1252 2.0157 2.2565 2.1575 1.7126 2.4944 1.6361 2.1242 2.3872 1.3141 2.0799 2.4600 2.3822 1.5012 1.7595 2.2738 2.3545 1.6314 1.6022 1.9541 3.3437 1.7698 3.0065 2.0631 2.4775 1.9749 2.1033 1.7626 2.0094 1.9213 2.0671 1.9217 2.5244 2.3462 1.7911 2.2859 5.2452 4.2594 3.2666 2.0960 2.6498 3.8444 1.7191 2.2578 1.6618 2.4645 1.7798 2.2559 2.0158 3.3466 3.5569 5.0390 15.9730 11.7665 10.7264 9.7599 10.0011 10.7108 11.1326 13.2072 17.2710 6.2273 6.4368 6.2677 6.4202 6.4398 6.8148 6.8276 6.8112 6.9385 6.9784 6.9223 6.7297 7.0420 7.2323 7.1545 7.1939 7.2133 7.2496 7.2202 7.2936 7.2771 7.3483 7.3323 7.4014 7.3916 7.3910 7.4486 9.4291
0.5153 0.3366 0.3761 0.1868 0.0253 0.4046 0.1726 0.0482 1.1692 3.9717 2.8546 5.2550 0.2091 1.4866 0.5757 2.2221 0.3145 0.5038 0.9476 0.2752 2.2424 1.3993 0.6603 5.3812 1.5618 3.8278 0.3394 6.3516 2.9861 0.6639 0.5114 1.9594 1.6726 0.1235 4.2033 2.9434 0.5789 5.9918 7.4389 3.3043 0.7757 8.5883 2.3514 21.8552 3.8771 18.5747 17.1258 17.1799 1.2676 59.9245 5.9705 17.1777 5.5261 64.0631 24.7582 0.9267 55.8525 7.6966 2.6881 26.6608 31.9707 2.0236 1.0267 19.5224 25.9430 2.7644 0.8962 45.8960 30.9712 12.2709 1.5258 3.0871 0.8714 0.7524 1.0779 5.5993 20.0189 4.1784 1.3280 2.1454 0.4324 4.7827 1.0277 1.1046 20.8497 7.0705 2.0691 0.7848 1.5294 1.8910 2.0699 14.7367 27.7074 1.9600 5.8928 25.4941 0.3164 13.0346 21.6287 37.9276 14.1487 40.1919 16.4850 9.4889 27.4377 5.8647 0.4372 10.1512 9.1445 23.9391 2.7009 1.2352 0.2913 2.5848 36.5932 14.4157 63.4184 13.5830 15.2103 22.1703 2.7027 32.1321 1.2719 23.2339 13.0281 12.0381 8.6887 7.1337 32.8525 10.8082 11.7527 1.6426 45.0414 11.9832 19.8215 9.7362 1.6664 5.6959 4.1800 1.1398 10.4509 6.0054 36.2571 1.7704 15.7581 27.7351 9.3256 10.4693 33.2979 8.7920 3.0827 39.5310 1.3508 0.6616 0.1467 6.7093 37.6721 854.4782 57.2806 15.9686 43.3383 32.8463 35.7700 41.0717 5.5329 53.4021 69.4439 49.9487 22.0854 14.8768 15.1753 3.6849 15.8819 2.7421 9.7536 10.1396 0.3314 37.4107 1.6681 20.8229 18.1651 43.7328 25.6562 0.5855 16.2658 63.2743
2.1377 2.2924 3.4852 5.4830 4.8352 2.7375 2.8609 6.8268 0.6883 3.0159 1.6471 0.5245 5.9936 2.2006 2.4119 1.8152 0.3955 1.5774 0.7176 1.9246 1.2128 1.0338 2.1570 2.8920 1.0893 1.5186 1.4795 0.3296 2.7166 2.0695 3.1976 2.3108 1.3461 0.1491 1.1467 2.5120 2.4476 3.2337 1.0896 0.9949 2.3468 2.9873 2.6651 0.4058 6.6611 1.1617 0.7906 1.8433 4.1216 2.1302 1.2909 0.8699 1.0422 1.3765 2.5819 21.8939 8.8322 6.2035 2.0589 7.5404 6.2863 0.7075 6.6725 3.6502 0.7251 4.1513 5.3055 2.4061 3.1634 1.5138 2.4408 2.5986 0.7682 15.6362 1.2630 2.6744 0.7170 2.8198 0.3930 14.3542 0.0871 1.8914 21.5712 0.6805 2.9541 2.3521 0.6192 4.6695 2.7740 4.3196 18.4737 6.0132 10.7167 0.1760 6.6122 2.3168 9.1912 3.1221 4.4305 10.1488 6.6951 7.8811 4.6835 9.8729 6.0022 1.8247 2.2749 8.9784 4.9158 6.2374 7.0928 8.6654 1.3662 12.6830 7.3345 42.8192 6.7358 25.1736 20.3288 136.2024 76.6226 4.9980 14.6380 4.6506 2.4904 25.5907 5.4081 15.4592 1.8109 23.5681 21.0066 5.0342 5.1952 24.1976 18.1695 0.5369 7.7609 8.0741 69.7918 50.7597 17.2686 20.1885 7.5043 0.7458 9.4699 6.8968 1.1894 0.5059 36.3946 6.9991 14.7755 188.5144 7.5439 20.5036 19.8594 24.4061 194.5946 36.9365 56.5129 68.3410 79.5235 104.1004 149.2172 83.3751 89.4723 77.7028 153.3990 21.0879 65.5603 65.1357 71.9101 35.8492 9.5555 118.6535 58.5371 34.1571 30.0644 78.0236 87.9291 167.1440 47.4889 269.2341 13.6711 33.8982 244.0404 66.9900
0.6888 0.7298 0.7377 0.7495 0.7435 0.7426 0.7268 0.7435 0.7362 0.6456 0.7295 0.6535 0.7472 0.7176 0.6477 0.7136 0.6566 0.4272 0.2182 0.3760 0.3015 0.7393 0.7408 0.7479 0.1632 0.0928 0.4879 0.6157 0.4083 0.4639 0.4847 0.5324 0.6693 0.4493 0.6630 0.7347 0.7356 0.2189 0.3238 0.7169 0.3073 0.7229 0.4714 0.7488 0.3025 0.5622 0.7036 0.6664 0.7491 0.7500 0.5904 0.7383 0.3625 0.4670 0.1701 0.1625 0.0232 0.0913 0.1586 0.0865 0.1732 0.2933 0.2045 0.1103 0.4646 0.0661 0.3426 0.6618 0.3262 0.6905 0.7350 0.7367 0.7471 0.1330 0.5623 0.5244 0.5146 0.4003 0.7151 0.5650 0.6825 0.5364 0.0909 0.6423 0.5790 0.6911 0.6894 0.1323 0.0819 0.3132 0.1157 0.7438 0.3666 0.6783 0.0883 0.5965 0.5292 0.3134 0.7313 0.7228 0.6833 0.6240 0.4829 0.5968 0.5694 0.6669 0.7465 0.5758 0.3325 0.6823 0.7330 0.7347 0.4012 0.1635 0.3827 0.3099 0.4816 0.3137 0.3903 0.2391 0.1856 0.5648 0.7325 0.7100 0.6649 0.3168 0.4587 0.2026 0.2204 0.2796 0.2510 0.4722 0.7045 0.2625 0.3286 0.7111 0.7484 0.5177 0.2581 0.5688 0.5092 0.7496 0.3817 0.3421 0.6488 0.6663 0.4576 0.5724 0.2421 0.2311 0.7431 0.3666 0.7328 0.6450 0.7176 0.6107 0.3620 0.2738 0.2626 0.1221 0.1160 0.1179 0.0870 0.5507 0.7496 0.3866 0.5496 0.6544 0.3257 0.0888 0.1446 0.7486 0.7344 0.5188 0.6981 0.3970 0.7171 0.7296 0.7482 0.1910 0.6929 0.1349 0.5071 0.2688 0.0961 0.2166
0.8157 0.8438 0.8490 0.8568 0.8528 0.8523 0.8418 0.8529 0.8481 0.7847 0.8436 0.7904 0.8553 0.8356 0.7862 0.8329 0.7927 0.5987 0.3583 0.5465 0.4633 0.8501 0.8511 0.8558 0.2805 0.1699 0.6558 0.7621 0.5799 0.6338 0.6529 0.6948 0.8019 0.6200 0.7973 0.8471 0.8477 0.3592 0.4893 0.8351 0.4702 0.8392 0.6408 0.8563 0.4644 0.7198 0.8260 0.7998 0.8566 0.8571 0.7424 0.8495 0.5321 0.6367 0.2907 0.2796 0.0454 0.1673 0.2738 0.1592 0.2952 0.4536 0.3396 0.1986 0.6344 0.1240 0.5104 0.7965 0.4919 0.8169 0.8473 0.8484 0.8553 0.2347 0.7198 0.6880 0.6795 0.5717 0.8339 0.7221 0.8113 0.6982 0.1667 0.7822 0.7333 0.8173 0.8161 0.2337 0.1514 0.4771 0.2074 0.8531 0.5366 0.8083 0.1623 0.7473 0.6922 0.4772 0.8448 0.8391 0.8118 0.7685 0.6513 0.7475 0.7257 0.8002 0.8549 0.7308 0.4991 0.8111 0.8459 0.8471 0.5726 0.2810 0.5536 0.4731 0.6501 0.4776 0.5615 0.3860 0.3131 0.7218 0.8456 0.8304 0.7987 0.4812 0.6289 0.3370 0.3612 0.4370 0.4013 0.6415 0.8266 0.4158 0.4947 0.8312 0.8561 0.6822 0.4103 0.7251 0.6748 0.8569 0.5525 0.5098 0.7870 0.7997 0.6279 0.7281 0.3898 0.3754 0.8526 0.5365 0.8458 0.7842 0.8356 0.7583 0.5315 0.4299 0.4160 0.2176 0.2079 0.2109 0.1600 0.7103 0.8569 0.5577 0.7093 0.7911 0.4914 0.1631 0.2527 0.8562 0.8469 0.6832 0.8222 0.5684 0.8352 0.8437 0.8560 0.3208 0.8186 0.2377 0.6729 0.4237 0.1753 0.3560
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 6 6 6 8 7 1 6 1 6 7 7 7 7 6 6 6 6 6 6 6 7 6 6 6 6 6 6 6 6 6 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 12.00000 12.00000 12.00000 15.99491 14.00307 1.00783 12.00000 1.00783 12.00000 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 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
14999.7424 20956.8922 29024.1478
0.99936 0.03479 -0.00771 -0.03495 0.99916 -0.02125 0.00697 0.02150 0.99974
1
0.00577 0.00413 0.00298
0.12032 0.08612 0.06218
13.88 24.46 33.50 37.83 47.56 52.69 66.48 74.00 97.96 115.53 125.22 157.34 187.58 197.20 226.56 237.39 267.31 301.78 323.32 350.27 357.49 381.82 404.93 416.05 442.10 466.91 504.60 536.60 553.95 567.17 616.98 627.44 632.49 655.20 691.27 698.40 706.78 715.16 745.83 751.20 803.98 826.10 875.28 882.13 921.75 926.35 931.98 963.07 977.29 1003.22 1039.00 1059.25 1097.14 1127.02 1136.53 1161.00 1167.37 1175.70 1188.19 1207.78 1209.48 1227.07 1235.14 1254.64 1288.41 1295.71 1314.33 1337.67 1341.00 1374.98 1385.63 1409.09 1423.87 1468.96 1474.07 1477.30 1486.77 1526.48 1530.48 1532.07 1564.58 1565.81 1569.39 1594.85 1600.72 1601.37 1607.88 1625.89 1628.74 1637.71 1640.98 1669.04 1693.79 1706.82 1708.67 1725.86 1734.03 1747.24 1760.15 1789.58 1808.31 1827.99 1832.95 1837.60 1850.31 1876.78 1878.86 1879.62 1899.20 1907.00 1921.57 1937.64 1955.72 1956.68 1992.08 1998.69 2003.63 2010.11 2031.15 2041.10 2048.19 2095.56 2108.52 2115.04 2148.97 2155.92 2175.80 2189.63 2196.99 2213.09 2237.73 2247.61 2264.99 2283.40 2287.47 2335.49 2337.67 2340.58 2343.68 2352.44 2354.15 2360.44 2373.58 2379.01 2380.26 2399.20 2404.34 2408.06 2410.45 2481.66 2568.82 2569.20 2573.49 2608.54 2610.43 2612.57 2662.16 2770.35 4514.70 4597.48 4607.36 4610.46 4617.91 4660.69 4661.96 4678.61 4701.44 4711.73 4718.07 4719.36 4772.60 4794.34 4807.94 4814.77 4824.83 4829.63 4831.44 4840.86 4843.41 4852.69 4854.54 4865.75 4867.49 4873.58 4879.75 5543.17
0.565902
0.593831
0.594775
0.502178
-1515.460830
-1515.432901
-1515.431957
-1515.524554
3.105719D-04
MUNgauss
RevisionA2.0
retrievium
18-Jul-2020
DUDE CCc1ccc2c(c1)cc(c(=O)[nH]2)[C@H](c3nnnn3Cc4ccccc4)N5CCc6ccccc6C5 C19522994
RHF
6-31G(d)
(6D,10F)
C1
476.232460
|X|Y|Z|
98.471879 80.266582 45.228638
70.971966
33
|36.858105|
|12.424555|36.858105|
|7.494457|12.579991|36.858105|
|5.741091|7.515084|13.595721|36.858105|
|4.191123|4.999587|7.846856|13.855310|36.858105|
|3.736694|4.412398|6.795383|7.964237|13.665184|36.858105|
|4.100474|4.986287|7.854857|6.891525|7.902727|13.695609|36.858105|
|5.552562|7.543686|13.828627|8.012851|6.880045|7.915957|13.620668|36.858105|
|3.286519|3.791003|5.061109|4.522512|5.121730|7.828315|13.149213|7.619158|36.858105|
|2.728858|3.057364|3.914005|3.785022|4.522344|6.758998|7.800676|5.117389|14.241066|36.858105|
|2.607388|2.896981|3.742764|3.936890|5.137196|7.783950|6.687425|4.485677|7.820214|12.899849|36.858105|
|2.256453|2.458672|3.047643|3.237021|4.092506|5.404520|4.701657|3.496031|5.367884|8.025796|15.798061|73.516695|
|2.962002|3.344028|4.554458|5.197255|7.865594|13.806993|8.002139|5.207373|6.983057|7.927783|13.937907|15.150051|53.358707|
|2.741383|3.042561|3.996340|4.781858|7.269625|9.241756|5.800890|4.270175|5.114976|5.784653|9.532081|14.127743|26.001439|0.500000|
|2.296447|2.517762|3.034388|2.914016|3.327486|4.397573|4.914695|3.778665|7.494702|12.545755|7.558659|12.036891|6.908488|0.117218|36.858105|
|2.138625|2.305616|2.757819|2.719975|3.149863|4.065749|4.244216|3.312267|5.775990|9.183788|7.629879|14.464234|6.745888|0.119456|17.672825|0.500000|
|2.285910|2.453462|2.864448|2.661881|2.908749|3.675753|4.316112|3.581767|6.364396|7.549248|5.058079|8.162367|5.327319|0.092780|12.562523|0.252226|36.858105|
|2.350155|2.534635|2.889671|2.599823|2.744432|3.378405|4.134722|3.651383|5.893938|5.864175|4.080392|6.464931|4.628833|0.081128|7.536168|0.158899|14.660786|53.358707|
|2.210672|2.316910|2.567825|2.315884|2.408291|2.866169|3.409657|3.138342|4.435066|4.376207|3.335562|5.451382|3.905930|0.070172|5.297677|0.126785|9.027427|19.434909|53.358707|
|2.090896|2.157999|2.404129|2.217551|2.339453|2.777409|3.190477|2.881344|4.066727|4.244645|3.365504|5.663467|3.885420|0.070635|5.262684|0.136502|8.851186|12.167191|20.713823|53.358707|
|2.125065|2.217983|2.537954|2.385431|2.588371|3.160566|3.570031|3.065432|4.745725|5.434973|4.210505|7.178811|4.597574|0.082761|7.525935|0.203825|14.258483|12.201933|12.469736|19.514403|53.358707|
|1.973633|2.030411|2.319663|2.241375|2.465866|2.958971|3.167212|2.713422|3.943920|4.664041|4.059836|7.386191|4.446441|0.082500|5.963487|0.193918|7.446577|7.272910|7.502199|10.745256|17.761926|36.858105|
|2.135407|2.157266|2.484308|2.427572|2.689172|3.210122|3.366877|2.875913|4.008391|4.601750|4.240768|7.594289|4.812012|0.089894|5.036623|0.161193|5.664279|5.970430|6.080329|7.881599|10.432923|12.579433|36.858105|
|2.154369|2.184470|2.558890|2.582673|2.952619|3.532253|3.497528|2.910223|4.003160|4.776901|4.926678|9.286244|5.571990|0.106734|4.857704|0.164063|4.731112|5.032022|4.843369|5.749265|7.427240|7.554813|13.740196|36.858105|
|2.247169|2.229823|2.601060|2.672973|3.047908|3.507525|3.369708|2.871710|3.596876|4.025040|4.329622|7.907115|5.381637|0.106356|3.795160|0.119828|3.693001|4.194228|4.080638|4.664750|5.542131|5.014007|7.914100|13.720927|36.858105|
|2.329082|2.247708|2.563734|2.584660|2.838845|3.173998|3.149223|2.803289|3.296320|3.470215|3.538049|6.186015|4.573757|0.089469|3.269129|0.098286|3.361091|3.990452|4.018020|4.586537|5.124988|4.434121|6.847845|7.934593|13.779074|36.858105|
|2.306447|2.218973|2.489672|2.429967|2.602989|2.934790|3.053802|2.773676|3.300089|3.401567|3.256564|5.600298|4.124969|0.078839|3.321853|0.097646|3.651709|4.413371|4.646080|5.476091|5.860862|5.023458|7.915178|6.879654|7.946115|13.721151|36.858105|
|2.206475|2.174074|2.452292|2.361395|2.542675|2.948539|3.146753|2.807527|3.602868|3.816958|3.487190|6.028707|4.207643|0.078980|3.961565|0.117399|4.637743|5.416895|5.873248|7.512228|8.233065|7.565810|13.685735|7.945338|6.880123|7.935756|13.782953|36.858105|
|2.089030|2.324361|2.749097|2.656548|2.998554|3.801371|4.132697|3.327455|5.662710|7.751097|5.915586|10.102891|5.898977|0.104207|13.113893|0.262186|7.590319|8.252097|6.005016|5.709478|7.212808|4.424062|3.722924|3.654517|3.002448|2.632150|2.656862|3.074342|53.358707|
|1.810359|1.977652|2.275745|2.217043|2.467761|2.988164|3.160639|2.663691|4.016904|5.076656|4.383290|8.185613|4.614546|0.085481|7.800986|0.209268|6.126135|6.864586|5.524875|5.473967|6.773619|4.396254|3.504637|3.390174|2.763794|2.430097|2.470583|2.885022|17.853000|36.858105|
|1.667873|1.832540|2.088599|2.062689|2.290725|2.696520|2.772890|2.382611|3.320345|4.004036|3.743912|7.116837|4.152824|0.079177|5.133571|0.140697|4.162677|5.042672|4.236941|4.154497|4.847007|3.296694|2.788944|2.781417|2.359975|2.088469|2.091032|2.365783|10.697715|12.509039|36.858105|
|1.706514|1.904275|2.155598|2.107454|2.305511|2.685388|2.803822|2.456377|3.302994|3.766886|3.448965|6.202512|3.995213|0.075631|4.469700|0.114097|3.745557|4.853106|4.028233|3.794486|4.257028|2.807636|2.445370|2.426507|2.114262|1.906543|1.915165|2.136626|9.226357|7.587030|12.594008|36.858105|
|1.555729|1.730824|1.927090|1.895475|2.050082|2.319726|2.389541|2.146104|2.705641|2.987906|2.826250|5.111234|3.404329|0.065774|3.373026|0.088404|2.946908|3.896362|3.359563|3.181529|3.480485|2.345980|2.081628|2.075782|1.844293|1.678885|1.681542|1.850376|6.179593|5.016155|7.544753|13.680201|36.858105|
|1.551661|1.739488|1.913338|1.870309|1.991300|2.217254|2.299057|2.111254|2.546703|2.711217|2.554001|4.509226|3.171388|0.061276|2.940891|0.075917|2.631852|3.583633|3.112705|2.904968|3.113065|2.083560|1.880116|1.870502|1.687934|1.555254|1.560415|1.700365|5.136734|3.881633|5.012319|7.887618|13.800566|36.858105|
|1.698515|1.931480|2.121756|2.043364|2.151066|2.401458|2.541726|2.360664|2.812562|2.907101|2.670670|4.572410|3.355393|0.063884|3.079732|0.077143|2.777927|3.884015|3.320528|3.031562|3.219938|2.111165|1.918625|1.898097|1.720234|1.596059|1.607903|1.749375|5.335611|3.760509|4.432194|6.838913|7.963312|13.724470|36.858105|
|1.900187|2.182025|2.438952|2.316305|2.451435|2.813470|3.057953|2.793850|3.501485|3.606009|3.174788|5.300078|3.914771|0.072762|3.842864|0.092397|3.412264|4.825583|3.958213|3.543960|3.800747|2.426200|2.189852|2.152920|1.931210|1.786183|1.806802|1.983270|6.950492|4.546436|5.025954|7.936727|6.924335|7.961392|13.800922|36.858105|
|1.908373|2.165534|2.468600|2.365767|2.565353|3.034747|3.283585|2.877477|3.957022|4.354541|3.755208|6.372163|4.385217|0.080741|5.008019|0.118384|4.205730|5.688064|4.510410|4.089015|4.541881|2.875644|2.531677|2.487647|2.178874|1.983258|2.004955|2.236136|10.553856|6.781595|7.576663|13.719797|7.939829|6.839849|7.890655|13.681947|36.858105|
|2.154438|2.447729|2.856068|2.686083|2.935876|3.638623|4.137797|3.487774|5.520980|6.221957|4.716861|7.594296|5.241973|0.092525|7.658486|0.158073|6.107163|8.197389|5.853411|5.165084|5.921716|3.535912|3.075124|2.973094|2.551897|2.314334|2.361157|2.680609|17.829694|7.923575|6.476275|7.510645|5.006053|4.429219|5.026634|7.595889|12.561121|36.858105|
|17.546693|8.776916|5.474965|4.463454|3.429802|3.101689|3.376671|4.372777|2.823062|2.389216|2.280037|3.563719|3.462143|0.066087|2.059267|0.053426|2.066238|2.916298|2.774280|2.618904|2.632816|1.798949|1.927949|1.931562|2.006877|2.087640|2.084138|2.000197|2.583260|1.665283|1.545042|1.587466|1.459976|1.465049|1.603203|1.776584|1.768061|1.970185|0.500000|
|17.549810|8.758751|6.784419|6.111298|4.439009|3.770710|3.902430|4.931717|3.105287|2.644331|2.601597|4.033963|4.097971|0.078892|2.217991|0.058180|2.180784|2.995732|2.822245|2.710474|2.783851|1.932190|2.116448|2.170547|2.304788|2.389712|2.319391|2.182935|2.739543|1.753125|1.621514|1.646136|1.504258|1.493342|1.620121|1.801157|1.821198|2.044201|0.301308|0.500000|
|17.555782|8.771191|6.787184|5.109302|3.998512|3.763036|4.290142|5.789510|3.520492|2.886030|2.701348|4.140961|4.097075|0.076391|2.435243|0.062830|2.473582|3.481803|3.309725|3.129287|3.152372|2.138329|2.333723|2.323685|2.426509|2.558277|2.573516|2.451849|2.962668|1.884507|1.713207|1.739984|1.574526|1.560209|1.704598|1.920019|1.947751|2.231012|0.301068|0.301852|0.500000|
|8.852954|17.536152|8.914524|7.044873|4.705754|3.975829|4.224618|5.728153|3.291609|2.748493|2.666723|4.086726|4.214631|0.080092|2.293560|0.058842|2.207790|3.084595|2.823071|2.643463|2.725528|1.850806|1.954523|1.995174|2.038764|2.039382|1.996637|1.955507|2.937382|1.853628|1.744315|1.823345|1.676569|1.697544|1.882612|2.098228|2.059328|2.277610|0.213290|0.210383|0.173041|0.500000|
|8.856836|17.550439|8.922478|5.629354|4.196083|3.969235|4.727651|7.203176|3.795814|3.021706|2.774835|4.198960|4.215860|0.077537|2.534876|0.063646|2.511047|3.618817|3.306916|3.024693|3.066345|2.028806|2.121421|2.112391|2.122287|2.141824|2.152023|2.141371|3.215613|2.009939|1.859145|1.952207|1.774518|1.796519|2.017141|2.290751|2.245916|2.542547|0.213089|0.172962|0.210987|0.304401|0.500000|
|5.717310|6.989917|8.887040|17.699399|9.005987|5.665553|4.960255|5.680133|3.602281|3.132598|3.293458|5.004691|5.720239|0.113019|2.509342|0.065940|2.315102|3.088404|2.795457|2.691273|2.869212|2.003452|2.167612|2.307422|2.414394|2.355865|2.208256|2.125535|3.161726|1.980667|1.866493|1.908884|1.741851|1.728766|1.877666|2.091838|2.116023|2.349835|0.127809|0.182349|0.132890|0.208916|0.142542|0.500000|
|3.585906|4.081780|5.601733|8.932841|17.708091|8.880483|5.626906|4.954966|4.161827|3.934537|4.722075|7.099765|9.720086|0.216500|3.018027|0.081499|2.622084|3.332694|2.958988|2.911213|3.229860|2.310459|2.525648|2.827078|2.960798|2.725902|2.453150|2.375422|3.761980|2.325789|2.193892|2.190759|1.970588|1.908874|2.033805|2.278064|2.386738|2.666326|0.084136|0.108271|0.094379|0.111458|0.096615|0.216969|0.500000|
|5.367463|6.976893|8.947153|5.666348|4.953971|5.647651|8.933185|17.693424|7.031133|4.713189|3.913759|5.585616|5.748380|0.098246|3.701464|0.088652|3.697355|5.403849|4.672489|4.159506|4.291979|2.717210|2.827986|2.770415|2.695989|2.676322|2.729277|2.805560|4.464821|2.649347|2.350262|2.442860|2.134503|2.112718|2.384690|2.840078|2.894621|3.538728|0.122421|0.125230|0.163521|0.145346|0.217235|0.124356|0.107529|0.500000|
|3.252311|3.720978|4.657400|3.945097|4.165031|5.612612|8.780481|7.010299|17.721842|9.107732|5.570917|7.610196|6.818631|0.110262|6.869362|0.143396|7.004054|10.241945|7.307852|6.230454|6.877227|3.933427|3.862282|3.645615|3.258369|3.086708|3.215919|3.583510|7.357469|3.950681|3.225294|3.263251|2.678750|2.547073|2.851643|3.589809|3.992479|5.700955|0.078803|0.083200|0.098520|0.088775|0.107996|0.089815|0.096054|0.213216|0.500000|
|1.875523|1.949625|2.239849|2.197503|2.453346|2.951387|3.077657|2.598502|3.814595|4.755434|4.324230|8.347779|4.587209|0.086143|6.423565|0.237695|6.829967|6.544202|6.303472|8.066213|12.523555|17.639656|8.862589|7.269888|4.759531|3.977330|4.187527|5.597524|6.700187|5.152148|3.783776|3.080073|2.547864|2.218122|2.213381|2.533385|3.066766|3.716178|0.047536|0.051253|0.055736|0.049842|0.053920|0.054695|0.064600|0.071305|0.102720|0.500000|
|1.819901|1.856164|2.080741|2.005081|2.172489|2.543213|2.717135|2.396995|3.281355|3.719252|3.301964|6.024179|3.752624|0.070700|4.602003|0.142739|5.760449|6.324763|7.065067|10.505838|12.757631|17.639755|8.850540|5.790262|4.265077|3.980975|4.662469|6.907405|5.062454|3.858687|2.993227|2.569563|2.188268|1.953225|1.967605|2.228699|2.601867|3.100801|0.046546|0.049442|0.054742|0.047222|0.051752|0.050358|0.056896|0.067365|0.092756|0.303254|0.500000|
|2.054913|2.118681|2.498737|2.555780|2.978445|3.601017|3.474155|2.835567|4.012151|5.096762|5.614249|11.734588|5.993797|0.116569|5.344464|0.197537|4.747964|4.934003|4.591754|5.321289|7.054432|6.981410|8.895494|17.712687|8.934685|5.653055|4.955238|5.640641|5.541820|3.815505|3.128917|2.659856|2.257037|2.005274|2.014404|2.283030|2.681325|3.182219|0.051287|0.057530|0.060720|0.054273|0.056934|0.063438|0.080216|0.074310|0.099390|0.221643|0.147992|0.500000|
|2.200022|2.190311|2.565084|2.711377|3.151088|3.547039|3.255611|2.769176|3.358353|3.771954|4.328307|8.144600|5.582402|0.115393|3.474015|0.109730|3.244815|3.733301|3.576125|3.983856|4.685481|4.092023|5.640729|8.922571|17.719947|8.914622|5.645175|4.955922|3.864147|2.615196|2.288427|2.056055|1.808568|1.657647|1.682502|1.874588|2.104243|2.423364|0.054571|0.063506|0.064997|0.056254|0.057312|0.068680|0.087457|0.071016|0.083079|0.113269|0.098539|0.216339|0.500000|
|2.342122|2.220267|2.501597|2.552893|2.772693|2.993499|2.921364|2.661504|2.948726|3.038062|3.150666|5.491583|4.234101|0.084438|2.817690|0.083479|2.861459|3.483549|3.500759|3.896746|4.248240|3.546465|4.938786|5.642127|8.919797|17.715543|8.902976|5.645608|3.175682|2.157765|1.890967|1.745318|1.553814|1.450392|1.489428|1.654159|1.814656|2.087606|0.058481|0.067777|0.071170|0.056272|0.058196|0.065648|0.074914|0.070170|0.076727|0.090523|0.090613|0.124292|0.214680|0.500000|
|2.301449|2.171557|2.382695|2.303920|2.412319|2.658229|2.789027|2.616691|2.953375|2.957064|2.813531|4.801623|3.645110|0.069992|2.878149|0.082787|3.192720|4.014290|4.308614|4.959620|5.031995|4.097992|5.637362|4.955497|5.648760|8.901137|17.717854|8.936720|3.217569|2.208685|1.894405|1.757136|1.557586|1.457861|1.506630|1.683507|1.844424|2.149484|0.058298|0.064209|0.071921|0.054248|0.058664|0.058786|0.063129|0.072400|0.081417|0.096325|0.110148|0.107563|0.124076|0.214615|0.500000|
|2.134485|2.099524|2.326672|2.203811|2.329748|2.677899|2.919532|2.669462|3.365791|3.477669|3.088680|5.300529|3.749342|0.070194|3.704056|0.106320|4.590512|5.645785|6.584974|8.804227|8.454570|7.031660|8.902217|5.648807|4.955076|5.644623|8.930018|17.709377|4.010178|2.801888|2.295641|2.091314|1.817503|1.677710|1.730864|1.960420|2.196721|2.626619|0.054289|0.057987|0.066170|0.052415|0.058202|0.055341|0.060180|0.075817|0.096497|0.141388|0.200575|0.123990|0.107563|0.124157|0.215697|0.500000|
|1.758351|1.908872|2.161806|2.074460|2.263219|2.701624|2.922459|2.531962|3.702785|4.398805|3.690625|6.684443|4.034556|0.074743|6.534340|0.168057|6.250209|7.533818|6.208450|6.031270|7.099861|4.388089|3.390183|3.148340|2.584595|2.326502|2.418595|2.858541|12.245248|17.428690|8.818256|6.633525|4.687280|3.747054|3.671367|4.409325|6.232451|7.217665|0.045217|0.046993|0.051112|0.049554|0.054420|0.051714|0.058940|0.071419|0.105877|0.136843|0.111155|0.095123|0.067092|0.057425|0.060694|0.079143|0.500000|
|1.762927|1.901161|2.190018|2.158541|2.424257|2.926408|3.028679|2.538904|3.790998|4.914197|4.472109|8.877206|4.626191|0.086980|7.536709|0.246019|5.966180|6.276731|5.306638|5.580332|7.226623|5.110652|3.951178|3.866933|3.054926|2.628881|2.654111|3.133025|12.485357|17.574481|8.904256|5.549293|4.111540|3.263918|3.129061|3.637832|4.952738|5.715553|0.044977|0.047807|0.051132|0.049473|0.053165|0.053763|0.064124|0.069479|0.101474|0.181712|0.122788|0.125145|0.080075|0.064181|0.065033|0.083277|0.301573|0.500000|
|1.530873|1.665380|1.872093|1.848239|2.031341|2.347749|2.410144|2.110923|2.833972|3.327598|3.143245|6.011910|3.572381|0.069003|4.187406|0.117752|3.644043|4.496625|3.932653|3.904600|4.450377|3.090953|2.596043|2.565138|2.188467|1.953048|1.965982|2.223958|7.710295|8.859355|17.533754|8.883142|7.027010|4.696648|3.981633|4.246855|5.730937|4.938963|0.039647|0.041399|0.043709|0.044160|0.046976|0.046899|0.054379|0.058198|0.077475|0.098456|0.080219|0.079487|0.058903|0.049289|0.049771|0.060463|0.218250|0.209454|0.500000|
|1.665914|1.830396|2.102895|2.114810|2.387005|2.804166|2.795138|2.372928|3.273959|4.030434|4.025306|8.013391|4.446243|0.086373|4.904595|0.141320|3.807556|4.516876|3.831625|3.818496|4.508239|3.180320|2.770142|2.853201|2.436288|2.123817|2.088228|2.331817|9.470175|8.935280|17.536938|8.920274|6.484651|4.532979|3.998619|4.415568|6.150468|5.483773|0.042735|0.045351|0.047297|0.048640|0.051049|0.053271|0.064359|0.063911|0.085671|0.102809|0.079441|0.091122|0.066678|0.053608|0.052307|0.061906|0.174421|0.222754|0.302421|0.500000|
|1.446622|1.593894|1.767103|1.752216|1.898952|2.129642|2.165861|1.948797|2.429081|2.700871|2.610804|4.827144|3.152030|0.061729|3.055557|0.082521|2.692907|3.515051|3.095258|2.983100|3.264232|2.249665|1.996984|2.000960|1.780579|1.617455|1.614907|1.772960|5.387885|4.579772|7.021880|8.920042|17.688944|8.943180|5.655955|4.976349|5.649776|4.080036|0.037796|0.039065|0.040674|0.042991|0.045142|0.045029|0.051205|0.053636|0.066429|0.068461|0.058820|0.060712|0.048702|0.041662|0.041563|0.048310|0.118988|0.109767|0.208201|0.177983|0.500000|
|1.441347|1.606611|1.749095|1.717924|1.818445|1.993979|2.050048|1.903797|2.233056|2.359414|2.255776|4.007896|2.840836|0.055492|2.529714|0.066276|2.296053|3.128432|2.770795|2.605468|2.768747|1.876750|1.706946|1.702299|1.549520|1.434106|1.436557|1.555033|4.255671|3.245302|4.089777|5.623542|8.927986|17.711927|8.891742|5.652567|4.934368|3.543204|0.038013|0.038640|0.040124|0.043830|0.046003|0.044528|0.048791|0.052870|0.061969|0.055339|0.049291|0.050522|0.042432|0.037354|0.037454|0.042670|0.087781|0.078353|0.111208|0.106076|0.215674|0.500000|
|1.669317|1.903074|2.058927|1.975841|2.049453|2.247361|2.379541|2.259572|2.573143|2.598963|2.403255|4.088006|3.086248|0.059058|2.690960|0.067744|2.474259|3.501779|3.043405|2.772944|2.905594|1.913004|1.759071|1.739810|1.594760|1.492350|1.504201|1.623303|4.460007|3.120536|3.545110|4.933911|5.653223|8.891606|17.712273|8.930596|5.625378|4.104972|0.044085|0.044110|0.046265|0.051942|0.055512|0.050861|0.053877|0.063701|0.072852|0.055169|0.049827|0.050862|0.043408|0.038929|0.039417|0.044738|0.085546|0.074130|0.090593|0.090945|0.124209|0.213932|0.500000|
|2.062842|2.404589|2.673738|2.486274|2.583856|2.956344|3.303850|3.091386|3.742907|3.663119|3.155721|5.119880|3.979094|0.073110|3.748314|0.088520|3.414387|4.994175|4.074043|3.575203|3.776076|2.379580|2.176104|2.128561|1.926769|1.800092|1.828353|1.996910|6.364946|3.980436|4.097238|5.646984|4.976138|5.655779|8.945758|17.686318|8.914357|7.097011|0.053600|0.053729|0.057806|0.064036|0.071198|0.062058|0.065709|0.088755|0.109138|0.067800|0.060655|0.061884|0.051792|0.046441|0.047572|0.055020|0.108869|0.090919|0.097855|0.102513|0.107878|0.124221|0.215846|0.500000|
|2.412663|2.811836|3.358566|3.119855|3.411483|4.325197|5.101145|4.217410|6.862303|7.077880|5.207746|7.836367|6.006654|0.103059|7.056049|0.145204|5.567975|7.631283|5.489288|4.815895|5.458038|3.298671|2.999548|2.946171|2.584573|2.355673|2.382479|2.654798|12.512732|5.727952|4.984729|5.756918|4.267609|4.004755|4.732251|7.099831|8.957296|17.612119|0.060713|0.063205|0.069022|0.072335|0.081363|0.074486|0.084164|0.117817|0.192586|0.094409|0.079898|0.086649|0.068615|0.059443|0.060442|0.071674|0.144315|0.128004|0.109968|0.127410|0.098222|0.091042|0.111968|0.210149|0.500000|
|2.136401|2.402304|2.743066|2.523620|2.690738|3.275239|3.833745|3.365923|5.121093|5.372288|4.008870|6.468850|4.574633|0.081227|6.759986|0.141076|6.610358|10.238851|7.017265|5.819806|6.349616|3.605614|3.073463|2.869721|2.463920|2.278865|2.376734|2.732103|12.261798|6.866700|5.396426|6.062014|4.393164|4.013774|4.594296|6.634887|8.927565|17.506174|0.054634|0.055780|0.062078|0.061608|0.070345|0.061652|0.067568|0.098407|0.160684|0.102045|0.089475|0.083284|0.064099|0.056995|0.060624|0.076056|0.205990|0.143175|0.124171|0.124257|0.101755|0.091258|0.107739|0.184460|0.303275|0.500000|
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